iterations/neb0_image04_iter263_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 08:46:52
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 0.262 0.492- 6 1.63 5 1.64
2 0.560 0.505 0.428- 6 1.63 8 1.64
3 0.282 0.349 0.672- 7 1.63 5 1.64
4 0.232 0.579 0.552- 18 0.97 7 1.66
5 0.326 0.230 0.567- 10 1.49 9 1.49 1 1.64 3 1.64
6 0.600 0.348 0.448- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.239 0.504 0.700- 13 1.49 14 1.49 3 1.63 4 1.66
8 0.583 0.665 0.401- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.344 0.106 0.648- 5 1.49
10 0.219 0.214 0.465- 5 1.49
11 0.648 0.292 0.320- 6 1.48
12 0.701 0.337 0.556- 6 1.48
13 0.107 0.506 0.768- 7 1.49
14 0.343 0.565 0.788- 7 1.49
15 0.461 0.740 0.440- 8 1.49
16 0.612 0.688 0.257- 8 1.49
17 0.698 0.715 0.483- 8 1.49
18 0.188 0.666 0.547- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467934120 0.262382270 0.491580130
0.560080570 0.504903950 0.428040940
0.282191250 0.348963760 0.671501020
0.232375410 0.579463810 0.551994720
0.326320580 0.230386580 0.567276870
0.599784780 0.348426280 0.447720100
0.238920500 0.503847760 0.700159680
0.582958680 0.665189840 0.401158670
0.344031300 0.105989030 0.648227210
0.218662000 0.214274280 0.465030300
0.648146220 0.292188630 0.319871250
0.700624490 0.337199710 0.555508450
0.106736830 0.505715080 0.768358070
0.342748350 0.564575160 0.788053630
0.460603240 0.739979130 0.440150650
0.612283950 0.688256460 0.256691280
0.697588390 0.715121640 0.482566560
0.188095290 0.665654420 0.547168740
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)
0.46793412 0.26238227 0.49158013
0.56008057 0.50490395 0.42804094
0.28219125 0.34896376 0.67150102
0.23237541 0.57946381 0.55199472
0.32632058 0.23038658 0.56727687
0.59978478 0.34842628 0.44772010
0.23892050 0.50384776 0.70015968
0.58295868 0.66518984 0.40115867
0.34403130 0.10598903 0.64822721
0.21866200 0.21427428 0.46503030
0.64814622 0.29218863 0.31987125
0.70062449 0.33719971 0.55550845
0.10673683 0.50571508 0.76835807
0.34274835 0.56457516 0.78805363
0.46060324 0.73997913 0.44015065
0.61228395 0.68825646 0.25669128
0.69758839 0.71512164 0.48256656
0.18809529 0.66565442 0.54716874
position of ions in cartesian coordinates (Angst):
4.67934120 2.62382270 4.91580130
5.60080570 5.04903950 4.28040940
2.82191250 3.48963760 6.71501020
2.32375410 5.79463810 5.51994720
3.26320580 2.30386580 5.67276870
5.99784780 3.48426280 4.47720100
2.38920500 5.03847760 7.00159680
5.82958680 6.65189840 4.01158670
3.44031300 1.05989030 6.48227210
2.18662000 2.14274280 4.65030300
6.48146220 2.92188630 3.19871250
7.00624490 3.37199710 5.55508450
1.06736830 5.05715080 7.68358070
3.42748350 5.64575160 7.88053630
4.60603240 7.39979130 4.40150650
6.12283950 6.88256460 2.56691280
6.97588390 7.15121640 4.82566560
1.88095290 6.65654420 5.47168740
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1338
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669158E+03 (-0.1430422E+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 = 871.92460443
-Hartree energ DENC = -2665.14736094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81927376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01111054
eigenvalues EBANDS = -272.41662805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.91581773 eV
energy without entropy = 366.90470719 energy(sigma->0) = 366.91211422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3661987E+03 (-0.3550366E+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 = 871.92460443
-Hartree energ DENC = -2665.14736094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81927376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00346192
eigenvalues EBANDS = -638.60765543
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.71714173 eV
energy without entropy = 0.71367981 energy(sigma->0) = 0.71598776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9673718E+02 (-0.9644078E+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 = 871.92460443
-Hartree energ DENC = -2665.14736094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81927376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02484700
eigenvalues EBANDS = -735.36622136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02003913 eV
energy without entropy = -96.04488612 energy(sigma->0) = -96.02832146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4339127E+01 (-0.4330165E+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 = 871.92460443
-Hartree energ DENC = -2665.14736094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81927376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02952476
eigenvalues EBANDS = -739.71002566
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35916566 eV
energy without entropy = -100.38869042 energy(sigma->0) = -100.36900724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8566546E-01 (-0.8563747E-01)
number of electron 50.0000138 magnetization
augmentation part 2.6863870 magnetization
Broyden mixing:
rms(total) = 0.22401E+01 rms(broyden)= 0.22390E+01
rms(prec ) = 0.27537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2665.14736094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81927376
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02942106
eigenvalues EBANDS = -739.79558741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.44483112 eV
energy without entropy = -100.47425217 energy(sigma->0) = -100.45463814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8745720E+01 (-0.3123428E+01)
number of electron 50.0000115 magnetization
augmentation part 2.1228090 magnetization
Broyden mixing:
rms(total) = 0.11749E+01 rms(broyden)= 0.11745E+01
rms(prec ) = 0.13131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2769.58802686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.60941658
PAW double counting = 3123.40918583 -3061.84964567
entropy T*S EENTRO = 0.02637208
eigenvalues EBANDS = -631.86616898
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69911140 eV
energy without entropy = -91.72548348 energy(sigma->0) = -91.70790209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8622761E+00 (-0.1834456E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0376809 magnetization
Broyden mixing:
rms(total) = 0.48583E+00 rms(broyden)= 0.48572E+00
rms(prec ) = 0.59759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
1.1209 1.4005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2796.44984340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73295789
PAW double counting = 4767.35117871 -4705.91769141
entropy T*S EENTRO = 0.02638206
eigenvalues EBANDS = -606.13957482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83683534 eV
energy without entropy = -90.86321741 energy(sigma->0) = -90.84562937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4124290E+00 (-0.5452499E-01)
number of electron 50.0000114 magnetization
augmentation part 2.0567131 magnetization
Broyden mixing:
rms(total) = 0.18029E+00 rms(broyden)= 0.18024E+00
rms(prec ) = 0.24814E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4115
2.1040 1.0652 1.0652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2812.28160692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00795678
PAW double counting = 5490.55680295 -5429.13496048
entropy T*S EENTRO = 0.02563758
eigenvalues EBANDS = -591.15799186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42440633 eV
energy without entropy = -90.45004391 energy(sigma->0) = -90.43295219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9039997E-01 (-0.1588843E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0666002 magnetization
Broyden mixing:
rms(total) = 0.59401E-01 rms(broyden)= 0.59308E-01
rms(prec ) = 0.11183E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
2.2557 1.1226 1.1226 0.8004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2826.47479295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92278410
PAW double counting = 5805.48077023 -5744.10735367
entropy T*S EENTRO = 0.02646555
eigenvalues EBANDS = -577.74163522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33400636 eV
energy without entropy = -90.36047190 energy(sigma->0) = -90.34282821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1575143E-01 (-0.3890143E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0584238 magnetization
Broyden mixing:
rms(total) = 0.35881E-01 rms(broyden)= 0.35870E-01
rms(prec ) = 0.72363E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
2.1922 1.7033 1.0430 1.0430 0.7622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2833.13982148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24699322
PAW double counting = 5858.20421437 -5796.85372618
entropy T*S EENTRO = 0.02500692
eigenvalues EBANDS = -571.36067739
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31825493 eV
energy without entropy = -90.34326185 energy(sigma->0) = -90.32659057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.1680923E-02 (-0.1483682E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0521676 magnetization
Broyden mixing:
rms(total) = 0.24634E-01 rms(broyden)= 0.24607E-01
rms(prec ) = 0.50074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
2.3526 2.3526 1.0555 1.0555 0.8182 0.8182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2837.99373313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38549343
PAW double counting = 5830.93454503 -5769.56783470
entropy T*S EENTRO = 0.02459617
eigenvalues EBANDS = -566.66275828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31993585 eV
energy without entropy = -90.34453202 energy(sigma->0) = -90.32813457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2732821E-02 (-0.3087759E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0548255 magnetization
Broyden mixing:
rms(total) = 0.13961E-01 rms(broyden)= 0.13923E-01
rms(prec ) = 0.31232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4106
2.5085 2.5085 1.1856 1.1856 0.9945 0.7457 0.7457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2840.60305937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43433824
PAW double counting = 5796.85106943 -5735.46061955
entropy T*S EENTRO = 0.02517074
eigenvalues EBANDS = -564.12932378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32266867 eV
energy without entropy = -90.34783941 energy(sigma->0) = -90.33105892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3331545E-02 (-0.3017680E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0572302 magnetization
Broyden mixing:
rms(total) = 0.11989E-01 rms(broyden)= 0.11974E-01
rms(prec ) = 0.22004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4170
2.8704 2.4285 1.3584 1.1270 1.1270 0.9627 0.7310 0.7310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2842.14179429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45346243
PAW double counting = 5781.97746927 -5720.57303290
entropy T*S EENTRO = 0.02472507
eigenvalues EBANDS = -562.62658541
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32600022 eV
energy without entropy = -90.35072528 energy(sigma->0) = -90.33424191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.2993105E-02 (-0.2056829E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0549911 magnetization
Broyden mixing:
rms(total) = 0.54883E-02 rms(broyden)= 0.54770E-02
rms(prec ) = 0.12186E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
4.0742 2.5088 2.0566 1.1190 1.1190 0.9449 0.9449 0.7131 0.7131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2843.82787137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49556713
PAW double counting = 5787.17067216 -5725.76931716
entropy T*S EENTRO = 0.02488031
eigenvalues EBANDS = -560.98268001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32899332 eV
energy without entropy = -90.35387363 energy(sigma->0) = -90.33728676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2743032E-02 (-0.6928569E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0544154 magnetization
Broyden mixing:
rms(total) = 0.46772E-02 rms(broyden)= 0.46749E-02
rms(prec ) = 0.80630E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6131
4.5640 2.4811 2.3605 1.1529 1.1529 1.0107 1.0107 0.9567 0.7210 0.7210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.62056323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49612626
PAW double counting = 5784.30911212 -5722.90482980
entropy T*S EENTRO = 0.02478449
eigenvalues EBANDS = -560.19612181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33173635 eV
energy without entropy = -90.35652084 energy(sigma->0) = -90.33999785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2247737E-02 (-0.4535778E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0550101 magnetization
Broyden mixing:
rms(total) = 0.26867E-02 rms(broyden)= 0.26834E-02
rms(prec ) = 0.47896E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7278
5.7499 2.7420 2.2515 1.8163 1.0731 1.0731 0.9698 0.9698 0.9268 0.7169
0.7169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.85773081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49330928
PAW double counting = 5784.62197334 -5723.21764922
entropy T*S EENTRO = 0.02486807
eigenvalues EBANDS = -559.95851037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33398409 eV
energy without entropy = -90.35885216 energy(sigma->0) = -90.34227345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1249720E-02 (-0.2292834E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0555013 magnetization
Broyden mixing:
rms(total) = 0.29084E-02 rms(broyden)= 0.29061E-02
rms(prec ) = 0.40413E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7113
5.8298 2.9599 2.3448 1.8922 1.1327 1.1327 0.9401 0.9401 1.0115 0.9202
0.7157 0.7157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.75480776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48077145
PAW double counting = 5781.09122644 -5719.68570465
entropy T*S EENTRO = 0.02479431
eigenvalues EBANDS = -560.05126922
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33523381 eV
energy without entropy = -90.36002812 energy(sigma->0) = -90.34349858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.5377296E-03 (-0.6471339E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0555257 magnetization
Broyden mixing:
rms(total) = 0.14997E-02 rms(broyden)= 0.14990E-02
rms(prec ) = 0.21979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8018
6.5396 3.0808 2.5077 1.8904 1.8904 1.0422 1.0422 1.0975 1.0975 0.8988
0.8988 0.7185 0.7185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.80464355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48166471
PAW double counting = 5783.04412160 -5721.63868355
entropy T*S EENTRO = 0.02481628
eigenvalues EBANDS = -560.00280265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33577154 eV
energy without entropy = -90.36058782 energy(sigma->0) = -90.34404363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.4019218E-03 (-0.1495027E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0549265 magnetization
Broyden mixing:
rms(total) = 0.16232E-02 rms(broyden)= 0.16213E-02
rms(prec ) = 0.20824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8089
6.8780 3.6037 2.5454 2.1936 1.4602 1.0693 1.0693 1.0954 1.0954 0.9842
0.9842 0.9096 0.7178 0.7178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.83723936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48391148
PAW double counting = 5784.89118065 -5723.48637680
entropy T*S EENTRO = 0.02479646
eigenvalues EBANDS = -559.97220151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33617346 eV
energy without entropy = -90.36096992 energy(sigma->0) = -90.34443895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 576
total energy-change (2. order) :-0.6931325E-04 (-0.2071599E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0551155 magnetization
Broyden mixing:
rms(total) = 0.78687E-03 rms(broyden)= 0.78670E-03
rms(prec ) = 0.10038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8188
7.2084 3.9036 2.4534 2.3244 1.4656 1.2360 1.2360 1.1486 1.1486 0.9890
0.9890 0.7182 0.7182 0.9179 0.8250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.80306351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48185269
PAW double counting = 5784.14626454 -5722.74097304
entropy T*S EENTRO = 0.02480050
eigenvalues EBANDS = -560.00487957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33624277 eV
energy without entropy = -90.36104327 energy(sigma->0) = -90.34450961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.5662755E-04 (-0.2391624E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0551747 magnetization
Broyden mixing:
rms(total) = 0.31148E-03 rms(broyden)= 0.31025E-03
rms(prec ) = 0.43767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8482
7.5223 4.2742 2.5584 2.5584 1.6949 1.1811 1.1811 1.1630 1.1630 1.2102
0.9612 0.9612 0.7178 0.7178 0.9275 0.7795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.80415268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48183029
PAW double counting = 5783.69586938 -5722.29068026
entropy T*S EENTRO = 0.02479817
eigenvalues EBANDS = -560.00371991
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33629940 eV
energy without entropy = -90.36109757 energy(sigma->0) = -90.34456546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 455
total energy-change (2. order) :-0.3883335E-04 (-0.5033352E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0551508 magnetization
Broyden mixing:
rms(total) = 0.24327E-03 rms(broyden)= 0.24318E-03
rms(prec ) = 0.33031E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8516
7.7277 4.5912 2.7295 2.4582 1.9380 1.1862 1.1862 1.4134 1.0761 1.0761
1.0412 1.0412 0.7185 0.7185 0.8836 0.8836 0.8074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.80302012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48199690
PAW double counting = 5783.61562823 -5722.21051882
entropy T*S EENTRO = 0.02479657
eigenvalues EBANDS = -560.00497662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33633824 eV
energy without entropy = -90.36113481 energy(sigma->0) = -90.34460376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.7718264E-05 (-0.1613055E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0551508 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 871.92460443
-Hartree energ DENC = -2844.80469349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48218804
PAW double counting = 5783.70676140 -5722.30169626
entropy T*S EENTRO = 0.02479888
eigenvalues EBANDS = -560.00346014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33634595 eV
energy without entropy = -90.36114483 energy(sigma->0) = -90.34461225
--------------------------------------------------------------------------------------------------------
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 -79.6424 2 -79.6317 3 -79.6151 4 -79.5458 5 -93.0801
6 -93.0247 7 -92.9438 8 -92.6623 9 -39.5584 10 -39.5648
11 -39.6174 12 -39.5988 13 -39.5401 14 -39.4550 15 -39.6123
16 -39.6060 17 -39.6017 18 -43.9407
E-fermi : -5.6851 XC(G=0): -2.6735 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1679 2.00000
2 -23.9436 2.00000
3 -23.6068 2.00000
4 -23.2999 2.00000
5 -14.1465 2.00000
6 -13.4311 2.00000
7 -12.4783 2.00000
8 -11.4779 2.00000
9 -10.4356 2.00000
10 -9.8607 2.00000
11 -9.4240 2.00000
12 -9.2917 2.00000
13 -8.8049 2.00000
14 -8.5806 2.00000
15 -8.4740 2.00000
16 -8.0396 2.00000
17 -7.8523 2.00000
18 -7.3684 2.00000
19 -7.1971 2.00000
20 -7.0989 2.00000
21 -6.7061 2.00000
22 -6.3953 2.00001
23 -6.1938 2.00190
24 -5.8803 2.04492
25 -5.8342 1.94968
26 -0.0972 0.00000
27 0.1579 0.00000
28 0.4759 0.00000
29 0.6527 0.00000
30 0.9778 0.00000
31 1.1985 0.00000
32 1.3858 0.00000
33 1.5040 0.00000
34 1.6098 0.00000
35 1.7233 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1684 2.00000
2 -23.9440 2.00000
3 -23.6074 2.00000
4 -23.3004 2.00000
5 -14.1467 2.00000
6 -13.4315 2.00000
7 -12.4785 2.00000
8 -11.4788 2.00000
9 -10.4340 2.00000
10 -9.8617 2.00000
11 -9.4237 2.00000
12 -9.2954 2.00000
13 -8.8049 2.00000
14 -8.5782 2.00000
15 -8.4750 2.00000
16 -8.0409 2.00000
17 -7.8533 2.00000
18 -7.3683 2.00000
19 -7.1969 2.00000
20 -7.1005 2.00000
21 -6.7082 2.00000
22 -6.3974 2.00001
23 -6.1940 2.00189
24 -5.8777 2.04174
25 -5.8399 1.96635
26 0.1030 0.00000
27 0.2086 0.00000
28 0.4518 0.00000
29 0.5769 0.00000
30 0.9412 0.00000
31 1.0154 0.00000
32 1.3993 0.00000
33 1.4503 0.00000
34 1.6072 0.00000
35 1.6251 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1685 2.00000
2 -23.9439 2.00000
3 -23.6072 2.00000
4 -23.3006 2.00000
5 -14.1463 2.00000
6 -13.4316 2.00000
7 -12.4798 2.00000
8 -11.4784 2.00000
9 -10.4309 2.00000
10 -9.8631 2.00000
11 -9.4305 2.00000
12 -9.2918 2.00000
13 -8.8040 2.00000
14 -8.5749 2.00000
15 -8.4757 2.00000
16 -8.0415 2.00000
17 -7.8568 2.00000
18 -7.3663 2.00000
19 -7.2010 2.00000
20 -7.0980 2.00000
21 -6.7069 2.00000
22 -6.3953 2.00001
23 -6.1961 2.00180
24 -5.8806 2.04530
25 -5.8319 1.94247
26 -0.0244 0.00000
27 0.2429 0.00000
28 0.5059 0.00000
29 0.6847 0.00000
30 0.8289 0.00000
31 1.0254 0.00000
32 1.1798 0.00000
33 1.5435 0.00000
34 1.6616 0.00000
35 1.7678 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1685 2.00000
2 -23.9440 2.00000
3 -23.6073 2.00000
4 -23.3004 2.00000
5 -14.1467 2.00000
6 -13.4314 2.00000
7 -12.4786 2.00000
8 -11.4785 2.00000
9 -10.4356 2.00000
10 -9.8612 2.00000
11 -9.4244 2.00000
12 -9.2923 2.00000
13 -8.8052 2.00000
14 -8.5809 2.00000
15 -8.4747 2.00000
16 -8.0406 2.00000
17 -7.8529 2.00000
18 -7.3690 2.00000
19 -7.1973 2.00000
20 -7.1000 2.00000
21 -6.7067 2.00000
22 -6.3958 2.00001
23 -6.1948 2.00186
24 -5.8801 2.04469
25 -5.8359 1.95486
26 -0.0494 0.00000
27 0.1849 0.00000
28 0.5680 0.00000
29 0.6857 0.00000
30 0.7255 0.00000
31 1.2104 0.00000
32 1.3587 0.00000
33 1.4682 0.00000
34 1.6308 0.00000
35 1.6692 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1684 2.00000
2 -23.9439 2.00000
3 -23.6074 2.00000
4 -23.3005 2.00000
5 -14.1462 2.00000
6 -13.4316 2.00000
7 -12.4796 2.00000
8 -11.4789 2.00000
9 -10.4289 2.00000
10 -9.8637 2.00000
11 -9.4297 2.00000
12 -9.2950 2.00000
13 -8.8035 2.00000
14 -8.5720 2.00000
15 -8.4761 2.00000
16 -8.0425 2.00000
17 -7.8572 2.00000
18 -7.3653 2.00000
19 -7.2002 2.00000
20 -7.0989 2.00000
21 -6.7080 2.00000
22 -6.3969 2.00001
23 -6.1958 2.00182
24 -5.8772 2.04116
25 -5.8367 1.95701
26 0.1655 0.00000
27 0.2910 0.00000
28 0.5209 0.00000
29 0.5882 0.00000
30 0.8443 0.00000
31 0.9968 0.00000
32 1.2249 0.00000
33 1.3589 0.00000
34 1.4692 0.00000
35 1.6760 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1684 2.00000
2 -23.9439 2.00000
3 -23.6073 2.00000
4 -23.3005 2.00000
5 -14.1463 2.00000
6 -13.4314 2.00000
7 -12.4799 2.00000
8 -11.4784 2.00000
9 -10.4306 2.00000
10 -9.8634 2.00000
11 -9.4303 2.00000
12 -9.2920 2.00000
13 -8.8038 2.00000
14 -8.5747 2.00000
15 -8.4758 2.00000
16 -8.0419 2.00000
17 -7.8567 2.00000
18 -7.3661 2.00000
19 -7.2004 2.00000
20 -7.0983 2.00000
21 -6.7068 2.00000
22 -6.3951 2.00001
23 -6.1968 2.00177
24 -5.8796 2.04407
25 -5.8327 1.94514
26 -0.0076 0.00000
27 0.3097 0.00000
28 0.5111 0.00000
29 0.6876 0.00000
30 0.8641 0.00000
31 0.9500 0.00000
32 1.3053 0.00000
33 1.4201 0.00000
34 1.5505 0.00000
35 1.6310 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1684 2.00000
2 -23.9441 2.00000
3 -23.6074 2.00000
4 -23.3004 2.00000
5 -14.1467 2.00000
6 -13.4315 2.00000
7 -12.4785 2.00000
8 -11.4788 2.00000
9 -10.4337 2.00000
10 -9.8620 2.00000
11 -9.4237 2.00000
12 -9.2956 2.00000
13 -8.8046 2.00000
14 -8.5781 2.00000
15 -8.4750 2.00000
16 -8.0414 2.00000
17 -7.8531 2.00000
18 -7.3680 2.00000
19 -7.1963 2.00000
20 -7.1007 2.00000
21 -6.7080 2.00000
22 -6.3972 2.00001
23 -6.1945 2.00187
24 -5.8765 2.04015
25 -5.8412 1.96983
26 0.0960 0.00000
27 0.2385 0.00000
28 0.5622 0.00000
29 0.6745 0.00000
30 0.9067 0.00000
31 0.9960 0.00000
32 1.2325 0.00000
33 1.3323 0.00000
34 1.5682 0.00000
35 1.6418 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1680 2.00000
2 -23.9436 2.00000
3 -23.6070 2.00000
4 -23.3001 2.00000
5 -14.1461 2.00000
6 -13.4314 2.00000
7 -12.4794 2.00000
8 -11.4784 2.00000
9 -10.4285 2.00000
10 -9.8637 2.00000
11 -9.4293 2.00000
12 -9.2949 2.00000
13 -8.8028 2.00000
14 -8.5715 2.00000
15 -8.4758 2.00000
16 -8.0426 2.00000
17 -7.8567 2.00000
18 -7.3645 2.00000
19 -7.1990 2.00000
20 -7.0985 2.00000
21 -6.7073 2.00000
22 -6.3961 2.00001
23 -6.1960 2.00181
24 -5.8755 2.03886
25 -5.8373 1.95899
26 0.1476 0.00000
27 0.3416 0.00000
28 0.5849 0.00000
29 0.6018 0.00000
30 0.9131 0.00000
31 1.0582 0.00000
32 1.1132 0.00000
33 1.3240 0.00000
34 1.5150 0.00000
35 1.6114 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
13.676 -16.756 -0.027 -0.016 0.004 0.033 0.020 -0.006
-16.756 20.560 0.034 0.020 -0.006 -0.043 -0.025 0.007
-0.027 0.034 -10.240 0.020 -0.054 12.647 -0.027 0.072
-0.016 0.020 0.020 -10.232 0.058 -0.027 12.637 -0.077
0.004 -0.006 -0.054 0.058 -10.337 0.072 -0.077 12.777
0.033 -0.043 12.647 -0.027 0.072 -15.538 0.036 -0.097
0.020 -0.025 -0.027 12.637 -0.077 0.036 -15.525 0.103
-0.006 0.007 0.072 -0.077 12.777 -0.097 0.103 -15.714
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.094 0.054 -0.014 0.037 0.022 -0.006
0.584 0.140 0.086 0.050 -0.015 0.016 0.010 -0.003
0.094 0.086 2.283 -0.045 0.112 0.286 -0.028 0.074
0.054 0.050 -0.045 2.285 -0.114 -0.028 0.279 -0.078
-0.014 -0.015 0.112 -0.114 2.483 0.074 -0.078 0.420
0.037 0.016 0.286 -0.028 0.074 0.040 -0.008 0.021
0.022 0.010 -0.028 0.279 -0.078 -0.008 0.040 -0.022
-0.006 -0.003 0.074 -0.078 0.420 0.021 -0.022 0.079
------------------------ 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 316.55802 965.31059 -409.94601 -61.11309 -144.93621 -527.96646
Hartree 1055.78595 1361.91373 427.10292 -30.40468 -97.84461 -380.33455
E(xc) -204.45120 -203.43797 -204.57547 -0.13199 -0.13326 -0.30560
Local -1961.57981 -2868.16002 -612.32688 81.08639 237.59378 896.86856
n-local 15.95357 15.81384 16.30686 -0.55521 0.15385 0.33050
augment 7.99044 5.99934 8.16057 0.70756 0.21340 0.37202
Kinetic 759.48686 712.62437 764.57661 10.29707 5.16974 10.97270
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7231256 -2.4030609 -3.1683378 -0.1139343 0.2166872 -0.0628313
in kB -4.3629301 -3.8501297 -5.0762390 -0.1825430 0.3471714 -0.1006669
external PRESSURE = -4.4297662 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
-----------------------------------------------------------------------------------------------
-.457E+02 0.154E+03 0.575E+02 0.475E+02 -.165E+03 -.638E+02 -.198E+01 0.108E+02 0.638E+01 -.893E-04 -.101E-02 0.540E-04
-.477E+02 -.667E+02 0.601E+02 0.347E+02 0.664E+02 -.588E+02 0.129E+02 0.475E+00 -.138E+01 -.131E-03 0.176E-03 0.816E-04
0.656E+02 0.825E+02 -.156E+03 -.657E+02 -.904E+02 0.171E+03 0.988E-01 0.777E+01 -.149E+02 -.202E-03 0.195E-03 0.541E-03
0.762E+02 -.108E+03 0.956E+02 -.590E+02 0.864E+02 -.122E+03 -.172E+02 0.214E+02 0.265E+02 0.289E-03 -.325E-03 0.780E-03
0.802E+02 0.154E+03 0.817E+01 -.825E+02 -.157E+03 -.851E+01 0.224E+01 0.281E+01 0.385E+00 0.336E-03 0.116E-03 0.156E-03
-.154E+03 0.706E+02 0.405E+02 0.158E+03 -.717E+02 -.409E+02 -.381E+01 0.106E+01 0.471E+00 -.264E-03 -.663E-03 0.119E-03
0.605E+02 -.759E+02 -.152E+03 -.613E+02 0.778E+02 0.154E+03 0.818E+00 -.178E+01 -.278E+01 0.772E-05 -.258E-03 0.131E-03
-.463E+02 -.142E+03 0.463E+02 0.469E+02 0.145E+03 -.468E+02 -.595E+00 -.360E+01 0.534E+00 -.845E-04 0.497E-03 -.128E-04
0.178E+01 0.446E+02 -.248E+02 -.141E+01 -.471E+02 0.264E+02 -.376E+00 0.260E+01 -.171E+01 0.383E-04 -.819E-04 0.412E-04
0.382E+02 0.216E+02 0.317E+02 -.403E+02 -.219E+02 -.338E+02 0.227E+01 0.320E+00 0.214E+01 0.526E-05 -.252E-04 -.150E-04
-.264E+02 0.227E+02 0.420E+02 0.275E+02 -.240E+02 -.449E+02 -.104E+01 0.124E+01 0.280E+01 0.367E-04 -.179E-03 -.813E-04
-.419E+02 0.109E+02 -.278E+02 0.442E+02 -.111E+02 0.303E+02 -.217E+01 0.246E+00 -.234E+01 0.743E-04 -.813E-04 0.752E-04
0.405E+02 -.665E+01 -.320E+02 -.434E+02 0.668E+01 0.334E+02 0.280E+01 -.164E-01 -.146E+01 0.393E-04 -.344E-04 -.607E-05
-.206E+02 -.247E+02 -.410E+02 0.228E+02 0.260E+02 0.429E+02 -.220E+01 -.127E+01 -.186E+01 -.455E-04 0.153E-04 -.209E-04
0.169E+02 -.341E+02 0.110E+01 -.196E+02 0.356E+02 -.272E+00 0.260E+01 -.156E+01 -.837E+00 -.418E-04 0.163E-03 0.363E-04
-.121E+02 -.179E+02 0.402E+02 0.127E+02 0.184E+02 -.432E+02 -.606E+00 -.482E+00 0.300E+01 0.158E-04 0.139E-03 -.841E-04
-.319E+02 -.247E+02 -.148E+02 0.343E+02 0.258E+02 0.165E+02 -.236E+01 -.105E+01 -.169E+01 -.802E-05 0.969E-04 0.105E-04
0.513E+02 -.923E+02 0.116E+02 -.550E+02 0.996E+02 -.123E+02 0.373E+01 -.736E+01 0.674E+00 0.514E-04 0.466E-05 0.961E-04
-----------------------------------------------------------------------------------------------
0.488E+01 -.316E+02 -.140E+02 0.568E-13 0.284E-13 0.178E-14 -.489E+01 0.316E+02 0.140E+02 0.282E-04 -.125E-02 0.190E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67934 2.62382 4.91580 -0.155936 -0.078139 0.040991
5.60081 5.04904 4.28041 -0.042573 0.143211 -0.020678
2.82191 3.48964 6.71501 0.070020 -0.109865 -0.031094
2.32375 5.79464 5.51995 -0.063585 -0.062781 0.244739
3.26321 2.30387 5.67277 -0.049670 -0.066416 0.048619
5.99785 3.48426 4.47720 -0.126673 -0.088036 0.063545
2.38920 5.03848 7.00160 0.051516 0.130538 -0.156185
5.82959 6.65190 4.01159 0.040222 0.070343 -0.017435
3.44031 1.05989 6.48227 -0.002254 0.092623 -0.083861
2.18662 2.14274 4.65030 0.099038 -0.011001 0.002997
6.48146 2.92189 3.19871 0.083580 -0.050078 -0.148038
7.00624 3.37200 5.55508 0.157229 -0.013491 0.105210
1.06737 5.05715 7.68358 -0.078446 0.016741 -0.005484
3.42748 5.64575 7.88054 0.018529 0.035791 -0.012157
4.60603 7.39979 4.40151 -0.056683 0.003341 -0.005032
6.12284 6.88256 2.56691 -0.001090 0.000337 -0.016978
6.97588 7.15122 4.82567 0.052136 -0.009565 0.018049
1.88095 6.65654 5.47169 0.004642 -0.003555 -0.027210
-----------------------------------------------------------------------------------
total drift: -0.007336 0.000941 -0.016637
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3363459536 eV
energy without entropy= -90.3611448334 energy(sigma->0) = -90.34461225
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.986 0.004 4.222
2 1.230 2.989 0.004 4.223
3 1.233 2.983 0.005 4.221
4 1.245 2.943 0.010 4.198
5 0.668 0.952 0.310 1.930
6 0.670 0.967 0.321 1.958
7 0.673 0.961 0.301 1.935
8 0.686 0.981 0.207 1.874
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.154 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.153 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.10
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 157.125
User time (sec): 156.237
System time (sec): 0.888
Elapsed time (sec): 157.277
Maximum memory used (kb): 887920.
Average memory used (kb): N/A
Minor page faults: 176325
Major page faults: 0
Voluntary context switches: 3341