./iterations/neb0_image05_iter102_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 01:14:06
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 0.470 0.227 0.491- 5 1.63 6 1.66
2 0.532 0.482 0.422- 6 1.63 8 1.71
3 0.325 0.356 0.673- 7 1.62 5 1.65
4 0.338 0.595 0.539- 18 0.99 7 1.70 8 2.08
5 0.331 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.65
6 0.591 0.332 0.448- 11 1.49 12 1.50 2 1.63 1 1.66
7 0.287 0.513 0.680- 14 1.48 13 1.49 3 1.62 4 1.70
8 0.504 0.650 0.428- 16 1.48 17 1.48 15 1.58 2 1.71 4 2.08
9 0.327 0.102 0.659- 5 1.48
10 0.215 0.229 0.484- 5 1.48
11 0.649 0.279 0.321- 6 1.49
12 0.692 0.329 0.559- 6 1.50
13 0.141 0.539 0.677- 7 1.49
14 0.359 0.576 0.794- 7 1.48
15 0.409 0.776 0.436- 8 1.58
16 0.527 0.675 0.284- 8 1.48
17 0.603 0.698 0.529- 8 1.48
18 0.309 0.690 0.531- 4 0.99
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)
0.470466820 0.226885680 0.490836920
0.531657890 0.481746040 0.421909700
0.325347190 0.356201320 0.673072620
0.337730050 0.595041830 0.539440000
0.331210550 0.223321380 0.574729260
0.591043560 0.332370420 0.448234000
0.287363090 0.513254930 0.680278950
0.504476630 0.650449370 0.428175920
0.327339030 0.102101850 0.658936110
0.214764090 0.229135130 0.483556330
0.648952820 0.279451920 0.321334680
0.692108110 0.329357470 0.559383190
0.141054030 0.538723920 0.676654270
0.358934640 0.575658430 0.794190120
0.408636540 0.776346680 0.436302930
0.527015650 0.675117710 0.283790530
0.602673220 0.697846650 0.528957790
0.309312170 0.689507220 0.531274690
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)
0.47046682 0.22688568 0.49083692
0.53165789 0.48174604 0.42190970
0.32534719 0.35620132 0.67307262
0.33773005 0.59504183 0.53944000
0.33121055 0.22332138 0.57472926
0.59104356 0.33237042 0.44823400
0.28736309 0.51325493 0.68027895
0.50447663 0.65044937 0.42817592
0.32733903 0.10210185 0.65893611
0.21476409 0.22913513 0.48355633
0.64895282 0.27945192 0.32133468
0.69210811 0.32935747 0.55938319
0.14105403 0.53872392 0.67665427
0.35893464 0.57565843 0.79419012
0.40863654 0.77634668 0.43630293
0.52701565 0.67511771 0.28379053
0.60267322 0.69784665 0.52895779
0.30931217 0.68950722 0.53127469
position of ions in cartesian coordinates (Angst):
4.70466820 2.26885680 4.90836920
5.31657890 4.81746040 4.21909700
3.25347190 3.56201320 6.73072620
3.37730050 5.95041830 5.39440000
3.31210550 2.23321380 5.74729260
5.91043560 3.32370420 4.48234000
2.87363090 5.13254930 6.80278950
5.04476630 6.50449370 4.28175920
3.27339030 1.02101850 6.58936110
2.14764090 2.29135130 4.83556330
6.48952820 2.79451920 3.21334680
6.92108110 3.29357470 5.59383190
1.41054030 5.38723920 6.76654270
3.58934640 5.75658430 7.94190120
4.08636540 7.76346680 4.36302930
5.27015650 6.75117710 2.83790530
6.02673220 6.97846650 5.28957790
3.09312170 6.89507220 5.31274690
--------------------------------------------------------------------------------------------------------
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 4065 (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) : 0.3733122E+03 (-0.1430603E+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 = 1133.40455292
-Hartree energ DENC = -2925.93119477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58130493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00488510
eigenvalues EBANDS = -267.46242612
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.31216984 eV
energy without entropy = 373.31705495 energy(sigma->0) = 373.31379821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) :-0.3701056E+03 (-0.3577147E+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 = 1133.40455292
-Hartree energ DENC = -2925.93119477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58130493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00676150
eigenvalues EBANDS = -637.57970634
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.20653624 eV
energy without entropy = 3.19977473 energy(sigma->0) = 3.20428240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.9747795E+02 (-0.9712316E+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 = 1133.40455292
-Hartree energ DENC = -2925.93119477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58130493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01176723
eigenvalues EBANDS = -735.06266324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.27141494 eV
energy without entropy = -94.28318217 energy(sigma->0) = -94.27533735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4555539E+01 (-0.4544131E+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 = 1133.40455292
-Hartree energ DENC = -2925.93119477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58130493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159754
eigenvalues EBANDS = -739.61803301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.82695440 eV
energy without entropy = -98.83855194 energy(sigma->0) = -98.83082025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9774176E-01 (-0.9768971E-01)
number of electron 50.0000070 magnetization
augmentation part 2.6591422 magnetization
Broyden mixing:
rms(total) = 0.21906E+01 rms(broyden)= 0.21896E+01
rms(prec ) = 0.26943E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -2925.93119477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.58130493
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159722
eigenvalues EBANDS = -739.71577445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.92469617 eV
energy without entropy = -98.93629338 energy(sigma->0) = -98.92856191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8364414E+01 (-0.2864952E+01)
number of electron 50.0000065 magnetization
augmentation part 2.1121450 magnetization
Broyden mixing:
rms(total) = 0.11226E+01 rms(broyden)= 0.11222E+01
rms(prec ) = 0.12644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
1.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3024.75399439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.08546576
PAW double counting = 3065.08912510 -3003.42301319
entropy T*S EENTRO = 0.01424486
eigenvalues EBANDS = -637.61181424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.56028198 eV
energy without entropy = -90.57452684 energy(sigma->0) = -90.56503027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8908751E+00 (-0.1806498E+00)
number of electron 50.0000064 magnetization
augmentation part 2.0260303 magnetization
Broyden mixing:
rms(total) = 0.46944E+00 rms(broyden)= 0.46938E+00
rms(prec ) = 0.57925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
1.1309 1.4429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3050.95587374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18809622
PAW double counting = 4620.61616499 -4559.05861501
entropy T*S EENTRO = 0.01249087
eigenvalues EBANDS = -612.51137430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.66940684 eV
energy without entropy = -89.68189771 energy(sigma->0) = -89.67357047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3951380E+00 (-0.6334156E-01)
number of electron 50.0000064 magnetization
augmentation part 2.0461765 magnetization
Broyden mixing:
rms(total) = 0.15552E+00 rms(broyden)= 0.15551E+00
rms(prec ) = 0.21988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4553
2.1476 1.1092 1.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3065.94163085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.42470165
PAW double counting = 5317.23961177 -5255.67863557
entropy T*S EENTRO = 0.01168119
eigenvalues EBANDS = -598.36970112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.27426881 eV
energy without entropy = -89.28595000 energy(sigma->0) = -89.27816254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8279594E-01 (-0.1254008E-01)
number of electron 50.0000063 magnetization
augmentation part 2.0510481 magnetization
Broyden mixing:
rms(total) = 0.45180E-01 rms(broyden)= 0.45157E-01
rms(prec ) = 0.94263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
2.3671 1.1660 1.1660 1.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3080.85112999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34146893
PAW double counting = 5565.78686931 -5504.26897700
entropy T*S EENTRO = 0.01171900
eigenvalues EBANDS = -584.25112724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19147287 eV
energy without entropy = -89.20319187 energy(sigma->0) = -89.19537920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.1215739E-01 (-0.5217407E-02)
number of electron 50.0000063 magnetization
augmentation part 2.0387060 magnetization
Broyden mixing:
rms(total) = 0.35002E-01 rms(broyden)= 0.34987E-01
rms(prec ) = 0.62762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
2.3143 2.3143 0.9091 1.1364 1.1364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3089.87842503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72333684
PAW double counting = 5620.99899108 -5559.50062230
entropy T*S EENTRO = 0.01188289
eigenvalues EBANDS = -575.57418307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17931548 eV
energy without entropy = -89.19119837 energy(sigma->0) = -89.18327644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1428431E-02 (-0.1302779E-02)
number of electron 50.0000063 magnetization
augmentation part 2.0449256 magnetization
Broyden mixing:
rms(total) = 0.12749E-01 rms(broyden)= 0.12741E-01
rms(prec ) = 0.34710E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5367
2.6622 2.2848 1.0040 1.0040 1.1325 1.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3091.47790582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.66149098
PAW double counting = 5556.77243910 -5495.23213273
entropy T*S EENTRO = 0.01183891
eigenvalues EBANDS = -573.95617846
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18074391 eV
energy without entropy = -89.19258282 energy(sigma->0) = -89.18469021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1429083E-02 (-0.3328808E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0452048 magnetization
Broyden mixing:
rms(total) = 0.12754E-01 rms(broyden)= 0.12753E-01
rms(prec ) = 0.25483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6003
2.7433 2.7433 0.9321 1.2721 1.2721 1.1194 1.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3094.11069843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74254518
PAW double counting = 5562.12589402 -5500.58062474
entropy T*S EENTRO = 0.01186656
eigenvalues EBANDS = -571.41085970
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18217299 eV
energy without entropy = -89.19403956 energy(sigma->0) = -89.18612852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 679
total energy-change (2. order) :-0.5960036E-02 (-0.3725990E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0432307 magnetization
Broyden mixing:
rms(total) = 0.79420E-02 rms(broyden)= 0.79375E-02
rms(prec ) = 0.13993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6996
3.7644 2.3425 2.3425 0.9262 1.1306 1.1306 0.9801 0.9801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3096.09368611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76188054
PAW double counting = 5556.22207593 -5494.67096796
entropy T*S EENTRO = 0.01192977
eigenvalues EBANDS = -569.45906931
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18813303 eV
energy without entropy = -89.20006280 energy(sigma->0) = -89.19210962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2683518E-02 (-0.8855236E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0427473 magnetization
Broyden mixing:
rms(total) = 0.55971E-02 rms(broyden)= 0.55963E-02
rms(prec ) = 0.92257E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7566
4.5259 2.4410 2.4410 1.1985 1.1985 1.0005 0.9019 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.10371843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.79038309
PAW double counting = 5562.95719690 -5501.40601495
entropy T*S EENTRO = 0.01191369
eigenvalues EBANDS = -568.48028097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19081655 eV
energy without entropy = -89.20273024 energy(sigma->0) = -89.19478778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3100583E-02 (-0.1340787E-03)
number of electron 50.0000063 magnetization
augmentation part 2.0432306 magnetization
Broyden mixing:
rms(total) = 0.44306E-02 rms(broyden)= 0.44267E-02
rms(prec ) = 0.64963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7842
5.3898 2.6184 2.1802 1.4414 1.1422 1.1422 0.9288 0.9288 1.0351 1.0351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.30519528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78116884
PAW double counting = 5557.44890791 -5495.89807507
entropy T*S EENTRO = 0.01189148
eigenvalues EBANDS = -568.27231913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19391713 eV
energy without entropy = -89.20580861 energy(sigma->0) = -89.19788096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.9559479E-03 (-0.1669494E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0434133 magnetization
Broyden mixing:
rms(total) = 0.25652E-02 rms(broyden)= 0.25650E-02
rms(prec ) = 0.39965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8735
6.0762 2.7358 2.3828 1.8463 0.9243 1.1019 1.1019 1.1459 1.1459 1.0737
1.0737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.26288679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77353749
PAW double counting = 5557.13107129 -5495.57964367
entropy T*S EENTRO = 0.01190144
eigenvalues EBANDS = -568.30855696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19487308 eV
energy without entropy = -89.20677452 energy(sigma->0) = -89.19884023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.1177601E-02 (-0.2498988E-04)
number of electron 50.0000063 magnetization
augmentation part 2.0433193 magnetization
Broyden mixing:
rms(total) = 0.12340E-02 rms(broyden)= 0.12317E-02
rms(prec ) = 0.20098E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
6.6649 3.1508 2.3912 2.2369 1.0372 1.0372 1.4032 1.1308 1.1308 0.9989
0.9989 0.9039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.32393352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77217753
PAW double counting = 5559.54146885 -5497.99059081
entropy T*S EENTRO = 0.01190994
eigenvalues EBANDS = -568.24678679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19605068 eV
energy without entropy = -89.20796062 energy(sigma->0) = -89.20002066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4995932E-03 (-0.4670094E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0433948 magnetization
Broyden mixing:
rms(total) = 0.84150E-03 rms(broyden)= 0.84127E-03
rms(prec ) = 0.12186E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9630
7.1691 3.6797 2.5799 2.1752 1.0680 1.0680 1.3345 1.1249 1.1249 1.1710
1.1710 0.9269 0.9269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.29279634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76979684
PAW double counting = 5559.62120614 -5498.07043931
entropy T*S EENTRO = 0.01190571
eigenvalues EBANDS = -568.27592742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19655027 eV
energy without entropy = -89.20845598 energy(sigma->0) = -89.20051884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1790263E-03 (-0.2875285E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0434371 magnetization
Broyden mixing:
rms(total) = 0.48508E-03 rms(broyden)= 0.48445E-03
rms(prec ) = 0.67735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9878
7.2355 4.0717 2.4188 2.4188 1.9521 1.5176 1.0527 1.0527 1.1380 1.1380
1.0178 1.0178 0.8991 0.8991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.29180656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76971103
PAW double counting = 5559.80000612 -5498.24919564
entropy T*S EENTRO = 0.01190220
eigenvalues EBANDS = -568.27705056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19672930 eV
energy without entropy = -89.20863150 energy(sigma->0) = -89.20069670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.1037484E-03 (-0.1539612E-05)
number of electron 50.0000063 magnetization
augmentation part 2.0433388 magnetization
Broyden mixing:
rms(total) = 0.52700E-03 rms(broyden)= 0.52686E-03
rms(prec ) = 0.67864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9983
7.5975 4.3994 2.7495 2.5546 2.0197 1.0462 1.0462 1.3574 1.0617 1.0617
1.1258 1.1258 0.9079 0.9602 0.9602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.28635941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76991456
PAW double counting = 5559.64431588 -5498.09361156
entropy T*S EENTRO = 0.01190202
eigenvalues EBANDS = -568.28269865
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19683305 eV
energy without entropy = -89.20873507 energy(sigma->0) = -89.20080039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1422318E-04 (-0.2276158E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0433201 magnetization
Broyden mixing:
rms(total) = 0.39719E-03 rms(broyden)= 0.39717E-03
rms(prec ) = 0.50905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
7.6824 4.6669 2.6751 2.6751 2.0222 1.3591 1.3591 1.0690 1.0690 1.3958
1.1356 1.1356 0.9885 0.9885 0.9143 0.9143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.28920881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.77005484
PAW double counting = 5559.61244659 -5498.06175889
entropy T*S EENTRO = 0.01190275
eigenvalues EBANDS = -568.27998786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19684727 eV
energy without entropy = -89.20875003 energy(sigma->0) = -89.20081486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) :-0.1062446E-04 (-0.7118244E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0433191 magnetization
Broyden mixing:
rms(total) = 0.29021E-03 rms(broyden)= 0.28984E-03
rms(prec ) = 0.37035E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.8004 4.8126 2.8675 2.4222 1.9917 1.7518 1.1101 1.1101 1.0377 1.0377
1.1281 1.1281 1.0553 1.0553 0.9481 0.9481 0.8108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.28980802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76994638
PAW double counting = 5559.45554984 -5497.90481305
entropy T*S EENTRO = 0.01190463
eigenvalues EBANDS = -568.27934178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19685790 eV
energy without entropy = -89.20876253 energy(sigma->0) = -89.20082611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.4736899E-06 (-0.1487885E-06)
number of electron 50.0000063 magnetization
augmentation part 2.0433191 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1133.40455292
-Hartree energ DENC = -3097.28914645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76993258
PAW double counting = 5559.44722179 -5497.89646705
entropy T*S EENTRO = 0.01190432
eigenvalues EBANDS = -568.28000767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.19685837 eV
energy without entropy = -89.20876269 energy(sigma->0) = -89.20082648
--------------------------------------------------------------------------------------------------------
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 -79.5254 2 -78.9502 3 -80.1699 4 -80.9179 5 -93.2132
6 -92.7959 7 -93.7311 8 -92.7144 9 -39.8628 10 -39.7741
11 -39.2757 12 -39.3216 13 -40.2168 14 -40.2231 15 -38.5985
16 -38.9442 17 -39.2827 18 -44.5000
E-fermi : -5.0061 XC(G=0): -2.5909 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3175 2.00000
2 -24.3531 2.00000
3 -23.6182 2.00000
4 -22.8126 2.00000
5 -14.4508 2.00000
6 -13.3538 2.00000
7 -13.0625 2.00000
8 -11.8982 2.00000
9 -10.7235 2.00000
10 -10.2820 2.00000
11 -9.7651 2.00000
12 -9.3566 2.00000
13 -9.2072 2.00000
14 -8.7734 2.00000
15 -8.6453 2.00000
16 -8.3264 2.00000
17 -8.2042 2.00000
18 -7.5929 2.00000
19 -7.3461 2.00000
20 -7.0555 2.00000
21 -6.6481 2.00000
22 -6.4390 2.00000
23 -6.1712 2.00000
24 -5.5533 2.00076
25 -5.1702 1.99003
26 -0.0945 -0.00000
27 0.0181 -0.00000
28 0.1251 -0.00000
29 0.6556 0.00000
30 0.8913 0.00000
31 1.1774 0.00000
32 1.3165 0.00000
33 1.4095 0.00000
34 1.5534 0.00000
35 1.6944 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3181 2.00000
2 -24.3535 2.00000
3 -23.6187 2.00000
4 -22.8130 2.00000
5 -14.4510 2.00000
6 -13.3543 2.00000
7 -13.0627 2.00000
8 -11.8989 2.00000
9 -10.7233 2.00000
10 -10.2819 2.00000
11 -9.7660 2.00000
12 -9.3569 2.00000
13 -9.2091 2.00000
14 -8.7725 2.00000
15 -8.6460 2.00000
16 -8.3269 2.00000
17 -8.2050 2.00000
18 -7.5933 2.00000
19 -7.3469 2.00000
20 -7.0570 2.00000
21 -6.6480 2.00000
22 -6.4418 2.00000
23 -6.1722 2.00000
24 -5.5541 2.00074
25 -5.1711 1.99230
26 -0.0644 -0.00000
27 0.1071 -0.00000
28 0.2119 -0.00000
29 0.6144 0.00000
30 0.7564 0.00000
31 1.0125 0.00000
32 1.2051 0.00000
33 1.3911 0.00000
34 1.5965 0.00000
35 1.6907 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -25.3181 2.00000
2 -24.3536 2.00000
3 -23.6186 2.00000
4 -22.8131 2.00000
5 -14.4501 2.00000
6 -13.3556 2.00000
7 -13.0640 2.00000
8 -11.8976 2.00000
9 -10.7217 2.00000
10 -10.2763 2.00000
11 -9.7671 2.00000
12 -9.3715 2.00000
13 -9.2079 2.00000
14 -8.7729 2.00000
15 -8.6454 2.00000
16 -8.3269 2.00000
17 -8.2018 2.00000
18 -7.5901 2.00000
19 -7.3434 2.00000
20 -7.0548 2.00000
21 -6.6440 2.00000
22 -6.4361 2.00000
23 -6.1760 2.00000
24 -5.5590 2.00066
25 -5.1781 2.00769
26 -0.0611 -0.00000
27 0.0434 -0.00000
28 0.2197 -0.00000
29 0.6636 0.00000
30 0.8288 0.00000
31 1.0759 0.00000
32 1.1978 0.00000
33 1.3670 0.00000
34 1.5139 0.00000
35 1.7313 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3181 2.00000
2 -24.3535 2.00000
3 -23.6186 2.00000
4 -22.8131 2.00000
5 -14.4510 2.00000
6 -13.3541 2.00000
7 -13.0629 2.00000
8 -11.8986 2.00000
9 -10.7236 2.00000
10 -10.2824 2.00000
11 -9.7658 2.00000
12 -9.3574 2.00000
13 -9.2081 2.00000
14 -8.7739 2.00000
15 -8.6459 2.00000
16 -8.3257 2.00000
17 -8.2050 2.00000
18 -7.5938 2.00000
19 -7.3474 2.00000
20 -7.0548 2.00000
21 -6.6494 2.00000
22 -6.4406 2.00000
23 -6.1718 2.00000
24 -5.5543 2.00074
25 -5.1704 1.99070
26 -0.0863 -0.00000
27 0.0774 -0.00000
28 0.1747 -0.00000
29 0.6053 0.00000
30 0.7847 0.00000
31 1.1716 0.00000
32 1.2817 0.00000
33 1.3355 0.00000
34 1.5071 0.00000
35 1.7356 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -25.3181 2.00000
2 -24.3536 2.00000
3 -23.6185 2.00000
4 -22.8130 2.00000
5 -14.4500 2.00000
6 -13.3557 2.00000
7 -13.0640 2.00000
8 -11.8977 2.00000
9 -10.7211 2.00000
10 -10.2756 2.00000
11 -9.7675 2.00000
12 -9.3714 2.00000
13 -9.2094 2.00000
14 -8.7715 2.00000
15 -8.6458 2.00000
16 -8.3266 2.00000
17 -8.2020 2.00000
18 -7.5896 2.00000
19 -7.3432 2.00000
20 -7.0558 2.00000
21 -6.6431 2.00000
22 -6.4382 2.00000
23 -6.1766 2.00000
24 -5.5589 2.00066
25 -5.1783 2.00806
26 -0.0042 -0.00000
27 0.1170 -0.00000
28 0.2697 -0.00000
29 0.6121 0.00000
30 0.8402 0.00000
31 1.0144 0.00000
32 1.1120 0.00000
33 1.3346 0.00000
34 1.4320 0.00000
35 1.5841 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -25.3180 2.00000
2 -24.3535 2.00000
3 -23.6186 2.00000
4 -22.8130 2.00000
5 -14.4500 2.00000
6 -13.3556 2.00000
7 -13.0640 2.00000
8 -11.8976 2.00000
9 -10.7214 2.00000
10 -10.2762 2.00000
11 -9.7674 2.00000
12 -9.3720 2.00000
13 -9.2083 2.00000
14 -8.7728 2.00000
15 -8.6454 2.00000
16 -8.3256 2.00000
17 -8.2021 2.00000
18 -7.5903 2.00000
19 -7.3437 2.00000
20 -7.0536 2.00000
21 -6.6443 2.00000
22 -6.4371 2.00000
23 -6.1759 2.00000
24 -5.5593 2.00065
25 -5.1777 2.00690
26 -0.0584 -0.00000
27 0.0355 -0.00000
28 0.2916 -0.00000
29 0.6879 0.00000
30 0.8932 0.00000
31 1.0442 0.00000
32 1.2861 0.00000
33 1.3011 0.00000
34 1.4188 0.00000
35 1.5337 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3181 2.00000
2 -24.3535 2.00000
3 -23.6187 2.00000
4 -22.8130 2.00000
5 -14.4510 2.00000
6 -13.3543 2.00000
7 -13.0628 2.00000
8 -11.8989 2.00000
9 -10.7230 2.00000
10 -10.2818 2.00000
11 -9.7661 2.00000
12 -9.3573 2.00000
13 -9.2095 2.00000
14 -8.7724 2.00000
15 -8.6461 2.00000
16 -8.3257 2.00000
17 -8.2052 2.00000
18 -7.5934 2.00000
19 -7.3471 2.00000
20 -7.0558 2.00000
21 -6.6487 2.00000
22 -6.4423 2.00000
23 -6.1719 2.00000
24 -5.5544 2.00074
25 -5.1708 1.99160
26 -0.1016 -0.00000
27 0.1174 -0.00000
28 0.3394 0.00000
29 0.6087 0.00000
30 0.8731 0.00000
31 0.9539 0.00000
32 1.1829 0.00000
33 1.3484 0.00000
34 1.5497 0.00000
35 1.6241 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -25.3176 2.00000
2 -24.3531 2.00000
3 -23.6183 2.00000
4 -22.8126 2.00000
5 -14.4498 2.00000
6 -13.3553 2.00000
7 -13.0638 2.00000
8 -11.8974 2.00000
9 -10.7206 2.00000
10 -10.2752 2.00000
11 -9.7673 2.00000
12 -9.3715 2.00000
13 -9.2095 2.00000
14 -8.7711 2.00000
15 -8.6453 2.00000
16 -8.3251 2.00000
17 -8.2020 2.00000
18 -7.5892 2.00000
19 -7.3430 2.00000
20 -7.0542 2.00000
21 -6.6431 2.00000
22 -6.4384 2.00000
23 -6.1758 2.00000
24 -5.5587 2.00066
25 -5.1778 2.00711
26 -0.0525 -0.00000
27 0.1294 -0.00000
28 0.3249 0.00000
29 0.6586 0.00000
30 0.9225 0.00000
31 1.1198 0.00000
32 1.2380 0.00000
33 1.2490 0.00000
34 1.4654 0.00000
35 1.5815 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
13.652 -16.726 -0.045 -0.023 0.015 0.057 0.028 -0.019
-16.726 20.521 0.058 0.029 -0.019 -0.073 -0.036 0.024
-0.045 0.058 -10.225 0.015 -0.044 12.626 -0.020 0.058
-0.023 0.029 0.015 -10.216 0.059 -0.020 12.614 -0.079
0.015 -0.019 -0.044 0.059 -10.305 0.058 -0.079 12.733
0.057 -0.073 12.626 -0.020 0.058 -15.510 0.026 -0.079
0.028 -0.036 -0.020 12.614 -0.079 0.026 -15.493 0.106
-0.019 0.024 0.058 -0.079 12.733 -0.079 0.106 -15.653
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.160 0.080 -0.054 0.065 0.032 -0.021
0.573 0.141 0.148 0.073 -0.048 0.030 0.015 -0.009
0.160 0.148 2.286 -0.033 0.081 0.294 -0.021 0.059
0.080 0.073 -0.033 2.289 -0.116 -0.021 0.285 -0.080
-0.054 -0.048 0.081 -0.116 2.449 0.059 -0.081 0.403
0.065 0.030 0.294 -0.021 0.059 0.043 -0.006 0.017
0.032 0.015 -0.021 0.285 -0.081 -0.006 0.041 -0.022
-0.021 -0.009 0.059 -0.080 0.403 0.017 -0.022 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 44.91584 1358.89110 -270.40451 -92.32862 -123.50951 -680.78418
Hartree 798.99704 1722.45852 575.83305 -53.19992 -80.43655 -473.77225
E(xc) -204.32253 -203.30360 -204.61634 -0.02845 -0.21940 -0.65343
Local -1430.20573 -3622.85778 -902.01457 139.68289 199.05323 1137.94549
n-local 13.45029 15.77137 15.22447 -2.63603 0.63394 2.74956
augment 8.04395 5.70731 8.26534 0.79477 0.16413 0.35957
Kinetic 759.89930 711.38223 768.43786 8.46217 4.55124 12.64895
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6887818 -4.4177988 -1.7416407 0.7468092 0.2370752 -1.5062806
in kB -2.7057280 -7.0780971 -2.7904172 1.1965207 0.3798365 -2.4133286
external PRESSURE = -4.1914141 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
-----------------------------------------------------------------------------------------------
-.557E+02 0.199E+03 0.694E+02 0.618E+02 -.217E+03 -.787E+02 -.609E+01 0.185E+02 0.913E+01 0.258E-03 -.327E-03 -.550E-03
-.992E+02 -.389E+02 0.129E+03 0.931E+02 0.417E+02 -.137E+03 0.609E+01 -.270E+01 0.812E+01 -.941E-04 0.352E-03 -.491E-03
0.639E+02 0.698E+02 -.191E+03 -.565E+02 -.781E+02 0.208E+03 -.738E+01 0.841E+01 -.171E+02 -.306E-03 0.358E-03 -.522E-03
0.101E+03 -.103E+03 0.249E+02 -.904E+02 0.834E+02 -.418E+02 -.105E+02 0.200E+02 0.171E+02 0.291E-03 -.438E-03 -.364E-03
0.118E+03 0.148E+03 -.129E+02 -.120E+03 -.151E+03 0.115E+02 0.181E+01 0.249E+01 0.128E+01 -.270E-03 -.563E-03 -.431E-03
-.175E+03 0.641E+02 0.448E+02 0.178E+03 -.642E+02 -.456E+02 -.332E+01 0.233E+00 0.643E+00 -.117E-03 0.103E-02 -.492E-03
0.998E+02 -.801E+02 -.143E+03 -.102E+03 0.813E+02 0.146E+03 0.213E+01 -.884E+00 -.322E+01 -.726E-04 0.810E-03 -.270E-03
-.547E+02 -.145E+03 0.621E+02 0.624E+02 0.152E+03 -.660E+02 -.766E+01 -.784E+01 0.377E+01 0.685E-04 -.850E-03 -.149E-03
0.108E+02 0.424E+02 -.276E+02 -.109E+02 -.452E+02 0.296E+02 0.718E-01 0.269E+01 -.184E+01 -.183E-04 -.875E-04 -.329E-04
0.460E+02 0.161E+02 0.275E+02 -.487E+02 -.160E+02 -.296E+02 0.252E+01 -.114E+00 0.199E+01 -.426E-04 -.254E-04 -.669E-04
-.311E+02 0.205E+02 0.417E+02 0.323E+02 -.216E+02 -.443E+02 -.120E+01 0.110E+01 0.269E+01 0.308E-04 -.142E-04 -.701E-04
-.463E+02 0.770E+01 -.273E+02 0.483E+02 -.767E+01 0.294E+02 -.206E+01 0.859E-01 -.226E+01 0.510E-04 0.202E-04 -.324E-04
0.518E+02 -.130E+02 -.139E+02 -.550E+02 0.134E+02 0.140E+02 0.317E+01 -.549E+00 0.124E+00 -.297E-04 0.145E-04 -.359E-05
-.104E+02 -.241E+02 -.484E+02 0.119E+02 0.254E+02 0.510E+02 -.160E+01 -.136E+01 -.249E+01 0.160E-04 0.698E-04 0.365E-04
0.947E+01 -.440E+02 0.148E+02 -.106E+02 0.458E+02 -.149E+02 0.114E+01 -.209E+01 0.121E+00 0.319E-04 0.243E-04 -.359E-04
-.112E+02 -.222E+02 0.466E+02 0.119E+02 0.227E+02 -.498E+02 -.402E+00 -.538E+00 0.302E+01 0.459E-04 -.171E-04 -.763E-05
-.383E+02 -.293E+02 -.215E+02 0.405E+02 0.304E+02 0.236E+02 -.203E+01 -.103E+01 -.211E+01 -.277E-04 -.945E-05 -.639E-04
0.441E+02 -.971E+02 0.558E+01 -.464E+02 0.104E+03 -.644E+01 0.209E+01 -.742E+01 0.875E+00 0.845E-04 -.217E-03 -.327E-05
-----------------------------------------------------------------------------------------------
0.232E+02 -.290E+02 -.198E+02 0.000E+00 -.711E-13 0.870E-13 -.232E+02 0.290E+02 0.198E+02 -.994E-04 0.128E-03 -.355E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70467 2.26886 4.90837 0.099720 -0.019466 -0.102192
5.31658 4.81746 4.21910 -0.013883 0.136521 0.163277
3.25347 3.56201 6.73073 -0.042281 0.077910 0.109482
3.37730 5.95042 5.39440 -0.107089 0.041540 0.194622
3.31211 2.23321 5.74729 0.040009 -0.011664 -0.138873
5.91044 3.32370 4.48234 0.014569 0.164112 -0.160162
2.87363 5.13255 6.80279 -0.098398 0.308164 -0.035851
5.04477 6.50449 4.28176 0.003092 -0.151682 -0.084084
3.27339 1.02102 6.58936 0.014518 -0.079026 0.143736
2.14764 2.29135 4.83556 -0.126061 -0.013664 -0.128870
6.48953 2.79452 3.21335 0.000024 0.015167 0.083182
6.92108 3.29357 5.59383 -0.102934 0.123158 -0.124420
1.41054 5.38724 6.76654 -0.074593 -0.105029 0.245821
3.58935 5.75658 7.94190 -0.067744 -0.063024 0.101014
4.08637 7.76347 4.36303 0.039644 -0.274223 0.004538
5.27016 6.75118 2.83791 0.359532 0.002419 -0.258265
6.02673 6.97847 5.28958 0.217936 -0.010485 -0.026928
3.09312 6.89507 5.31275 -0.156059 -0.140730 0.013974
-----------------------------------------------------------------------------------
total drift: -0.010495 -0.013791 -0.004811
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.1968583699 eV
energy without entropy= -89.2087626860 energy(sigma->0) = -89.20082648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.238 2.973 0.005 4.216
2 1.233 2.967 0.004 4.204
3 1.236 2.979 0.005 4.220
4 1.251 2.949 0.009 4.209
5 0.675 0.967 0.310 1.952
6 0.668 0.949 0.308 1.924
7 0.679 0.958 0.289 1.925
8 0.661 0.897 0.220 1.778
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.150 0.001 0.000 0.150
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.144 0.006 0.000 0.150
--------------------------------------------------
tot 9.15 15.65 1.15 25.95
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): 160.814
User time (sec): 159.923
System time (sec): 0.892
Elapsed time (sec): 161.065
Maximum memory used (kb): 893680.
Average memory used (kb): N/A
Minor page faults: 176590
Major page faults: 0
Voluntary context switches: 3130