./iterations/neb0_image02_iter51_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:51:07
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 0.236 0.475- 5 1.64 6 1.65
2 0.544 0.475 0.374- 6 1.64 8 1.65
3 0.334 0.377 0.661- 7 1.64 5 1.64
4 0.282 0.636 0.601- 18 0.96 7 1.66
5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.267 0.517 0.716- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.529 0.639 0.380- 16 1.48 15 1.49 17 1.49 2 1.65
9 0.323 0.123 0.648- 5 1.49
10 0.213 0.253 0.470- 5 1.49
11 0.667 0.259 0.323- 6 1.49
12 0.684 0.354 0.551- 6 1.49
13 0.121 0.498 0.737- 7 1.49
14 0.341 0.553 0.840- 7 1.49
15 0.387 0.677 0.358- 8 1.49
16 0.613 0.699 0.274- 8 1.48
17 0.574 0.690 0.513- 8 1.49
18 0.338 0.713 0.615- 4 0.96
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)
0.467962090 0.236218350 0.475106750
0.544329880 0.474981640 0.374061290
0.333970620 0.376987680 0.660505470
0.281584350 0.635755480 0.601419930
0.329185360 0.244822020 0.562991030
0.595679440 0.330622340 0.432190370
0.267484740 0.516603770 0.715521660
0.529040590 0.638657370 0.380242290
0.322850980 0.122822530 0.648013490
0.213103930 0.252726540 0.469545770
0.667008980 0.259115970 0.323301670
0.683713850 0.353613860 0.550723300
0.121481490 0.498425380 0.737375950
0.340859810 0.552863680 0.839708320
0.386690550 0.676690410 0.358071770
0.613269150 0.698949410 0.273971380
0.574034440 0.690140480 0.512966850
0.337835910 0.712521060 0.615340660
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)
0.46796209 0.23621835 0.47510675
0.54432988 0.47498164 0.37406129
0.33397062 0.37698768 0.66050547
0.28158435 0.63575548 0.60141993
0.32918536 0.24482202 0.56299103
0.59567944 0.33062234 0.43219037
0.26748474 0.51660377 0.71552166
0.52904059 0.63865737 0.38024229
0.32285098 0.12282253 0.64801349
0.21310393 0.25272654 0.46954577
0.66700898 0.25911597 0.32330167
0.68371385 0.35361386 0.55072330
0.12148149 0.49842538 0.73737595
0.34085981 0.55286368 0.83970832
0.38669055 0.67669041 0.35807177
0.61326915 0.69894941 0.27397138
0.57403444 0.69014048 0.51296685
0.33783591 0.71252106 0.61534066
position of ions in cartesian coordinates (Angst):
4.67962090 2.36218350 4.75106750
5.44329880 4.74981640 3.74061290
3.33970620 3.76987680 6.60505470
2.81584350 6.35755480 6.01419930
3.29185360 2.44822020 5.62991030
5.95679440 3.30622340 4.32190370
2.67484740 5.16603770 7.15521660
5.29040590 6.38657370 3.80242290
3.22850980 1.22822530 6.48013490
2.13103930 2.52726540 4.69545770
6.67008980 2.59115970 3.23301670
6.83713850 3.53613860 5.50723300
1.21481490 4.98425380 7.37375950
3.40859810 5.52863680 8.39708320
3.86690550 6.76690410 3.58071770
6.13269150 6.98949410 2.73971380
5.74034440 6.90140480 5.12966850
3.37835910 7.12521060 6.15340660
--------------------------------------------------------------------------------------------------------
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 4060 (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) : 0.3681587E+03 (-0.1429703E+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 = 912.39444038
-Hartree energ DENC = -2706.41234904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92716535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00530778
eigenvalues EBANDS = -270.47009470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.15867220 eV
energy without entropy = 368.16397998 energy(sigma->0) = 368.16044146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3635258E+03 (-0.3487244E+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 = 912.39444038
-Hartree energ DENC = -2706.41234904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92716535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00404047
eigenvalues EBANDS = -634.00522322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.63289193 eV
energy without entropy = 4.62885146 energy(sigma->0) = 4.63154510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1002899E+03 (-0.9995469E+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 = 912.39444038
-Hartree energ DENC = -2706.41234904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92716535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01794728
eigenvalues EBANDS = -734.30902935
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65700739 eV
energy without entropy = -95.67495467 energy(sigma->0) = -95.66298981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4527205E+01 (-0.4516930E+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 = 912.39444038
-Hartree energ DENC = -2706.41234904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92716535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02489990
eigenvalues EBANDS = -738.84318684
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18421226 eV
energy without entropy = -100.20911216 energy(sigma->0) = -100.19251223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8766392E-01 (-0.8762213E-01)
number of electron 49.9999881 magnetization
augmentation part 2.6751273 magnetization
Broyden mixing:
rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27342E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2706.41234904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.92716535
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02443723
eigenvalues EBANDS = -738.93038809
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27187618 eV
energy without entropy = -100.29631341 energy(sigma->0) = -100.28002192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8625118E+01 (-0.3100635E+01)
number of electron 49.9999899 magnetization
augmentation part 2.1136142 magnetization
Broyden mixing:
rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01
rms(prec ) = 0.13043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1679
1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2809.56238268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67359564
PAW double counting = 3104.08581392 -3042.50416372
entropy T*S EENTRO = 0.02002397
eigenvalues EBANDS = -632.38923645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.64675773 eV
energy without entropy = -91.66678171 energy(sigma->0) = -91.65343239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8234116E+00 (-0.1836207E+00)
number of electron 49.9999902 magnetization
augmentation part 2.0251372 magnetization
Broyden mixing:
rms(total) = 0.48369E+00 rms(broyden)= 0.48363E+00
rms(prec ) = 0.59158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2592
1.1415 1.3770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2835.98235138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76624749
PAW double counting = 4732.77597469 -4671.31247143
entropy T*S EENTRO = 0.01930271
eigenvalues EBANDS = -607.11963978
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82334613 eV
energy without entropy = -90.84264884 energy(sigma->0) = -90.82978037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3883419E+00 (-0.5593779E-01)
number of electron 49.9999901 magnetization
augmentation part 2.0484546 magnetization
Broyden mixing:
rms(total) = 0.16942E+00 rms(broyden)= 0.16941E+00
rms(prec ) = 0.23220E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4681
2.2029 1.1006 1.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2851.07155364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99783689
PAW double counting = 5438.37280653 -5376.91169431
entropy T*S EENTRO = 0.01834122
eigenvalues EBANDS = -592.87033250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43500424 eV
energy without entropy = -90.45334546 energy(sigma->0) = -90.44111798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9146958E-01 (-0.1408588E-01)
number of electron 49.9999900 magnetization
augmentation part 2.0517579 magnetization
Broyden mixing:
rms(total) = 0.43557E-01 rms(broyden)= 0.43534E-01
rms(prec ) = 0.87696E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.3607 1.1071 1.1071 1.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2867.45719919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04181742
PAW double counting = 5747.66096483 -5686.25695571
entropy T*S EENTRO = 0.01820739
eigenvalues EBANDS = -577.37996099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34353466 eV
energy without entropy = -90.36174205 energy(sigma->0) = -90.34960379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6710023E-02 (-0.4599165E-02)
number of electron 49.9999901 magnetization
augmentation part 2.0410390 magnetization
Broyden mixing:
rms(total) = 0.31889E-01 rms(broyden)= 0.31876E-01
rms(prec ) = 0.55314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5467
2.2901 2.2901 0.9149 1.1193 1.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2876.30473887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40783430
PAW double counting = 5780.32702948 -5718.93647099
entropy T*S EENTRO = 0.01787297
eigenvalues EBANDS = -568.87794311
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33682464 eV
energy without entropy = -90.35469761 energy(sigma->0) = -90.34278230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3746115E-02 (-0.7187766E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0432511 magnetization
Broyden mixing:
rms(total) = 0.14567E-01 rms(broyden)= 0.14566E-01
rms(prec ) = 0.33444E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5532
2.7005 1.9484 1.0395 1.1715 1.2296 1.2296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2877.66371976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37028874
PAW double counting = 5728.22524582 -5666.80162326
entropy T*S EENTRO = 0.01783152
eigenvalues EBANDS = -567.51818539
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34057076 eV
energy without entropy = -90.35840227 energy(sigma->0) = -90.34651460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3345651E-02 (-0.6667839E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0470749 magnetization
Broyden mixing:
rms(total) = 0.12636E-01 rms(broyden)= 0.12626E-01
rms(prec ) = 0.23194E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5325
2.7201 2.5643 0.9495 1.1385 1.1385 1.1082 1.1082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2880.18665247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44369367
PAW double counting = 5727.10762708 -5665.67145634
entropy T*S EENTRO = 0.01791433
eigenvalues EBANDS = -565.08463424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34391641 eV
energy without entropy = -90.36183073 energy(sigma->0) = -90.34988785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2834234E-02 (-0.1293967E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0463764 magnetization
Broyden mixing:
rms(total) = 0.77580E-02 rms(broyden)= 0.77571E-02
rms(prec ) = 0.15066E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6829
3.5051 2.5387 2.1178 0.9308 1.0901 1.0901 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2880.98263049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42281736
PAW double counting = 5706.64226394 -5645.20146124
entropy T*S EENTRO = 0.01778067
eigenvalues EBANDS = -564.27511246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34675064 eV
energy without entropy = -90.36453131 energy(sigma->0) = -90.35267753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3138792E-02 (-0.1339156E-03)
number of electron 49.9999901 magnetization
augmentation part 2.0450406 magnetization
Broyden mixing:
rms(total) = 0.54877E-02 rms(broyden)= 0.54849E-02
rms(prec ) = 0.89979E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7254
4.4025 2.4403 2.4403 1.0190 1.0190 1.1427 1.1427 1.0424 0.8801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.51467185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46129993
PAW double counting = 5718.63855972 -5657.19836407
entropy T*S EENTRO = 0.01766222
eigenvalues EBANDS = -562.78396696
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.34988943 eV
energy without entropy = -90.36755166 energy(sigma->0) = -90.35577684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2429371E-02 (-0.4265429E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0440773 magnetization
Broyden mixing:
rms(total) = 0.39953E-02 rms(broyden)= 0.39939E-02
rms(prec ) = 0.60372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7835
5.2350 2.6936 2.2470 1.4743 1.0795 1.0795 1.0922 1.0922 0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2883.02874381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47419442
PAW double counting = 5723.51557547 -5662.07862913
entropy T*S EENTRO = 0.01768180
eigenvalues EBANDS = -562.28198913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35231880 eV
energy without entropy = -90.37000060 energy(sigma->0) = -90.35821274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1336756E-02 (-0.5731502E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0457684 magnetization
Broyden mixing:
rms(total) = 0.32879E-02 rms(broyden)= 0.32847E-02
rms(prec ) = 0.46383E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
5.8050 2.8983 2.6409 1.8202 1.0413 1.0413 1.1549 1.1549 1.2047 0.9136
0.8895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.91242711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45753699
PAW double counting = 5717.09821591 -5655.65717958
entropy T*S EENTRO = 0.01770307
eigenvalues EBANDS = -562.38709641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35365556 eV
energy without entropy = -90.37135863 energy(sigma->0) = -90.35955658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.8809395E-03 (-0.1852575E-04)
number of electron 49.9999901 magnetization
augmentation part 2.0457047 magnetization
Broyden mixing:
rms(total) = 0.17174E-02 rms(broyden)= 0.17166E-02
rms(prec ) = 0.22728E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8318
6.3329 2.9750 2.4710 2.0378 1.0156 1.0156 1.1293 1.1293 1.0293 1.0293
0.9653 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2883.00686920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45893627
PAW double counting = 5719.87009880 -5658.42965837
entropy T*S EENTRO = 0.01766550
eigenvalues EBANDS = -562.29430107
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35453650 eV
energy without entropy = -90.37220200 energy(sigma->0) = -90.36042500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1230625E-03 (-0.3087183E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0455663 magnetization
Broyden mixing:
rms(total) = 0.10190E-02 rms(broyden)= 0.10187E-02
rms(prec ) = 0.14387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9168
6.6809 3.3978 2.5794 2.3986 1.5938 1.0052 1.0052 1.1508 1.1508 1.0808
1.0808 0.8973 0.8973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.98717104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45779738
PAW double counting = 5719.78702814 -5658.34660699
entropy T*S EENTRO = 0.01766550
eigenvalues EBANDS = -562.31296412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35465956 eV
energy without entropy = -90.37232506 energy(sigma->0) = -90.36054806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 577
total energy-change (2. order) :-0.2546208E-03 (-0.4575280E-05)
number of electron 49.9999901 magnetization
augmentation part 2.0452663 magnetization
Broyden mixing:
rms(total) = 0.48585E-03 rms(broyden)= 0.48515E-03
rms(prec ) = 0.67873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9183
7.3183 3.9997 2.6324 2.2705 1.6316 0.9934 0.9934 1.1039 1.1039 1.0758
1.0758 0.9542 0.8517 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.98748291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45792993
PAW double counting = 5721.11766645 -5659.67741801
entropy T*S EENTRO = 0.01764909
eigenvalues EBANDS = -562.31285030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35491418 eV
energy without entropy = -90.37256327 energy(sigma->0) = -90.36079721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3141593E-04 (-0.3044433E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0452367 magnetization
Broyden mixing:
rms(total) = 0.47151E-03 rms(broyden)= 0.47146E-03
rms(prec ) = 0.62366E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.4803 4.1111 2.6763 2.1370 2.1370 1.2246 1.2246 1.0426 1.0426 1.1949
1.1949 0.9736 0.9736 0.9448 0.9037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.97998831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45762597
PAW double counting = 5721.01697065 -5659.57679326
entropy T*S EENTRO = 0.01765296
eigenvalues EBANDS = -562.32000517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35494560 eV
energy without entropy = -90.37259856 energy(sigma->0) = -90.36082992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 397
total energy-change (2. order) :-0.5701815E-04 (-0.8521247E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0452411 magnetization
Broyden mixing:
rms(total) = 0.26380E-03 rms(broyden)= 0.26361E-03
rms(prec ) = 0.34424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9688
7.7247 4.5594 2.6693 2.6693 2.0923 1.5927 1.0206 1.0206 1.1403 1.1403
1.1175 1.1175 0.9208 0.9208 0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.97088567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45748167
PAW double counting = 5720.37251681 -5658.93241994
entropy T*S EENTRO = 0.01766361
eigenvalues EBANDS = -562.32895066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35500262 eV
energy without entropy = -90.37266623 energy(sigma->0) = -90.36089049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1377246E-04 (-0.4282797E-06)
number of electron 49.9999901 magnetization
augmentation part 2.0453283 magnetization
Broyden mixing:
rms(total) = 0.29112E-03 rms(broyden)= 0.29101E-03
rms(prec ) = 0.36502E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9339
7.7858 4.7352 2.7663 2.7663 2.0996 1.7341 1.0563 1.0563 1.0549 1.0549
1.0760 1.0760 0.9724 0.9724 0.8944 0.8944 0.8818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.95601133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45665865
PAW double counting = 5719.99599841 -5658.55576233
entropy T*S EENTRO = 0.01766081
eigenvalues EBANDS = -562.34315218
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35501639 eV
energy without entropy = -90.37267720 energy(sigma->0) = -90.36090333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2364555E-05 (-0.8215254E-07)
number of electron 49.9999901 magnetization
augmentation part 2.0453283 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 912.39444038
-Hartree energ DENC = -2882.95739480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45672937
PAW double counting = 5720.04623631 -5658.60602565
entropy T*S EENTRO = 0.01765759
eigenvalues EBANDS = -562.34181314
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.35501875 eV
energy without entropy = -90.37267634 energy(sigma->0) = -90.36090462
--------------------------------------------------------------------------------------------------------
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 -79.6418 2 -79.6195 3 -79.7164 4 -79.6385 5 -93.1509
6 -93.0613 7 -93.0323 8 -92.6639 9 -39.6974 10 -39.6786
11 -39.5933 12 -39.5853 13 -39.6021 14 -39.6872 15 -39.5408
16 -39.6101 17 -39.7270 18 -44.1041
E-fermi : -5.7481 XC(G=0): -2.6440 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2432 2.00000
2 -23.9958 2.00000
3 -23.6500 2.00000
4 -23.3273 2.00000
5 -14.0545 2.00000
6 -13.4475 2.00000
7 -12.5957 2.00000
8 -11.5560 2.00000
9 -10.4901 2.00000
10 -9.8685 2.00000
11 -9.4473 2.00000
12 -9.3267 2.00000
13 -8.9350 2.00000
14 -8.5653 2.00000
15 -8.5159 2.00000
16 -8.1748 2.00000
17 -7.8249 2.00000
18 -7.5727 2.00000
19 -7.1045 2.00000
20 -6.8978 2.00000
21 -6.8329 2.00000
22 -6.4262 2.00002
23 -6.2590 2.00181
24 -6.1393 2.01839
25 -5.9086 1.98120
26 0.0032 0.00000
27 0.0901 0.00000
28 0.5823 0.00000
29 0.6368 0.00000
30 0.7164 0.00000
31 1.1855 0.00000
32 1.3618 0.00000
33 1.5259 0.00000
34 1.5955 0.00000
35 1.7912 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2437 2.00000
2 -23.9963 2.00000
3 -23.6505 2.00000
4 -23.3278 2.00000
5 -14.0547 2.00000
6 -13.4478 2.00000
7 -12.5962 2.00000
8 -11.5566 2.00000
9 -10.4895 2.00000
10 -9.8689 2.00000
11 -9.4486 2.00000
12 -9.3279 2.00000
13 -8.9350 2.00000
14 -8.5658 2.00000
15 -8.5154 2.00000
16 -8.1751 2.00000
17 -7.8259 2.00000
18 -7.5731 2.00000
19 -7.1069 2.00000
20 -6.8992 2.00000
21 -6.8341 2.00000
22 -6.4275 2.00002
23 -6.2607 2.00174
24 -6.1346 2.01979
25 -5.9129 1.99180
26 0.0571 0.00000
27 0.1992 0.00000
28 0.5276 0.00000
29 0.6979 0.00000
30 0.7277 0.00000
31 0.9628 0.00000
32 1.3032 0.00000
33 1.4631 0.00000
34 1.6464 0.00000
35 1.7490 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2438 2.00000
2 -23.9964 2.00000
3 -23.6504 2.00000
4 -23.3278 2.00000
5 -14.0540 2.00000
6 -13.4476 2.00000
7 -12.5984 2.00000
8 -11.5567 2.00000
9 -10.4866 2.00000
10 -9.8681 2.00000
11 -9.4471 2.00000
12 -9.3318 2.00000
13 -8.9344 2.00000
14 -8.5655 2.00000
15 -8.5200 2.00000
16 -8.1762 2.00000
17 -7.8274 2.00000
18 -7.5719 2.00000
19 -7.1051 2.00000
20 -6.8960 2.00000
21 -6.8301 2.00000
22 -6.4323 2.00001
23 -6.2582 2.00184
24 -6.1395 2.01834
25 -5.9027 1.96544
26 -0.0126 0.00000
27 0.1354 0.00000
28 0.4899 0.00000
29 0.6494 0.00000
30 0.9808 0.00000
31 1.0131 0.00000
32 1.1219 0.00000
33 1.5450 0.00000
34 1.6017 0.00000
35 1.6566 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2438 2.00000
2 -23.9963 2.00000
3 -23.6504 2.00000
4 -23.3277 2.00000
5 -14.0548 2.00000
6 -13.4476 2.00000
7 -12.5963 2.00000
8 -11.5568 2.00000
9 -10.4899 2.00000
10 -9.8692 2.00000
11 -9.4487 2.00000
12 -9.3266 2.00000
13 -8.9352 2.00000
14 -8.5651 2.00000
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16 -8.1753 2.00000
17 -7.8260 2.00000
18 -7.5736 2.00000
19 -7.1069 2.00000
20 -6.8957 2.00000
21 -6.8342 2.00000
22 -6.4278 2.00002
23 -6.2600 2.00177
24 -6.1400 2.01820
25 -5.9098 1.98441
26 0.0655 0.00000
27 0.1849 0.00000
28 0.4845 0.00000
29 0.6836 0.00000
30 0.7252 0.00000
31 1.0687 0.00000
32 1.2561 0.00000
33 1.4604 0.00000
34 1.6361 0.00000
35 1.6965 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2436 2.00000
2 -23.9964 2.00000
3 -23.6505 2.00000
4 -23.3277 2.00000
5 -14.0540 2.00000
6 -13.4476 2.00000
7 -12.5984 2.00000
8 -11.5565 2.00000
9 -10.4857 2.00000
10 -9.8681 2.00000
11 -9.4481 2.00000
12 -9.3327 2.00000
13 -8.9338 2.00000
14 -8.5653 2.00000
15 -8.5191 2.00000
16 -8.1758 2.00000
17 -7.8279 2.00000
18 -7.5716 2.00000
19 -7.1064 2.00000
20 -6.8970 2.00000
21 -6.8305 2.00000
22 -6.4327 2.00001
23 -6.2593 2.00180
24 -6.1337 2.02004
25 -5.9065 1.97586
26 0.0217 0.00000
27 0.2180 0.00000
28 0.5823 0.00000
29 0.6390 0.00000
30 0.8376 0.00000
31 1.0824 0.00000
32 1.1915 0.00000
33 1.3365 0.00000
34 1.5196 0.00000
35 1.6148 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2435 2.00000
2 -23.9963 2.00000
3 -23.6504 2.00000
4 -23.3279 2.00000
5 -14.0540 2.00000
6 -13.4474 2.00000
7 -12.5985 2.00000
8 -11.5569 2.00000
9 -10.4861 2.00000
10 -9.8686 2.00000
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12 -9.3313 2.00000
13 -8.9340 2.00000
14 -8.5646 2.00000
15 -8.5200 2.00000
16 -8.1761 2.00000
17 -7.8279 2.00000
18 -7.5721 2.00000
19 -7.1063 2.00000
20 -6.8934 2.00000
21 -6.8305 2.00000
22 -6.4331 2.00001
23 -6.2587 2.00182
24 -6.1393 2.01840
25 -5.9028 1.96582
26 0.0517 0.00000
27 0.1950 0.00000
28 0.4613 0.00000
29 0.6883 0.00000
30 0.8435 0.00000
31 1.0303 0.00000
32 1.2011 0.00000
33 1.4453 0.00000
34 1.5282 0.00000
35 1.6944 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2437 2.00000
2 -23.9963 2.00000
3 -23.6504 2.00000
4 -23.3278 2.00000
5 -14.0547 2.00000
6 -13.4477 2.00000
7 -12.5964 2.00000
8 -11.5567 2.00000
9 -10.4889 2.00000
10 -9.8692 2.00000
11 -9.4496 2.00000
12 -9.3273 2.00000
13 -8.9347 2.00000
14 -8.5650 2.00000
15 -8.5152 2.00000
16 -8.1751 2.00000
17 -7.8266 2.00000
18 -7.5733 2.00000
19 -7.1086 2.00000
20 -6.8965 2.00000
21 -6.8344 2.00000
22 -6.4283 2.00002
23 -6.2609 2.00173
24 -6.1344 2.01985
25 -5.9133 1.99281
26 0.0801 0.00000
27 0.2877 0.00000
28 0.5832 0.00000
29 0.6267 0.00000
30 0.8490 0.00000
31 0.9743 0.00000
32 1.2035 0.00000
33 1.3320 0.00000
34 1.4842 0.00000
35 1.6846 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2433 2.00000
2 -23.9958 2.00000
3 -23.6500 2.00000
4 -23.3274 2.00000
5 -14.0538 2.00000
6 -13.4473 2.00000
7 -12.5982 2.00000
8 -11.5563 2.00000
9 -10.4850 2.00000
10 -9.8682 2.00000
11 -9.4488 2.00000
12 -9.3318 2.00000
13 -8.9331 2.00000
14 -8.5641 2.00000
15 -8.5185 2.00000
16 -8.1755 2.00000
17 -7.8281 2.00000
18 -7.5712 2.00000
19 -7.1075 2.00000
20 -6.8940 2.00000
21 -6.8299 2.00000
22 -6.4331 2.00001
23 -6.2591 2.00180
24 -6.1332 2.02021
25 -5.9062 1.97498
26 0.0737 0.00000
27 0.2652 0.00000
28 0.5580 0.00000
29 0.6002 0.00000
30 0.9377 0.00000
31 1.1272 0.00000
32 1.1931 0.00000
33 1.3445 0.00000
34 1.4932 0.00000
35 1.6653 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
13.670 -16.750 -0.048 -0.022 0.006 0.061 0.027 -0.007
-16.750 20.552 0.061 0.028 -0.007 -0.077 -0.035 0.009
-0.048 0.061 -10.244 0.011 -0.037 12.653 -0.015 0.049
-0.022 0.028 0.011 -10.243 0.060 -0.015 12.651 -0.080
0.006 -0.007 -0.037 0.060 -10.334 0.049 -0.080 12.773
0.061 -0.077 12.653 -0.015 0.049 -15.548 0.020 -0.066
0.027 -0.035 -0.015 12.651 -0.080 0.020 -15.545 0.107
-0.007 0.009 0.049 -0.080 12.773 -0.066 0.107 -15.709
total augmentation occupancy for first ion, spin component: 1
3.005 0.569 0.168 0.074 -0.019 0.068 0.030 -0.008
0.569 0.140 0.157 0.070 -0.018 0.031 0.014 -0.003
0.168 0.157 2.274 -0.022 0.072 0.285 -0.015 0.050
0.074 0.070 -0.022 2.285 -0.119 -0.015 0.285 -0.083
-0.019 -0.018 0.072 -0.119 2.449 0.050 -0.083 0.407
0.068 0.031 0.285 -0.015 0.050 0.040 -0.005 0.014
0.030 0.014 -0.015 0.285 -0.083 -0.005 0.041 -0.023
-0.008 -0.003 0.050 -0.083 0.407 0.014 -0.023 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -31.51685 1073.90773 -129.99853 -54.21402 -36.09362 -589.26355
Hartree 730.58077 1464.28404 688.11022 -59.71432 -26.01607 -434.67168
E(xc) -204.36746 -203.40062 -204.48544 0.10260 0.01455 -0.26674
Local -1285.16539 -3081.66364 -1154.09574 123.05484 63.58073 1015.56487
n-local 17.08420 16.24899 15.78373 0.21447 -0.36803 -0.16951
augment 7.59205 5.98224 8.24982 -0.65751 -0.03975 0.24028
Kinetic 755.36232 714.23334 766.27832 -8.35258 -1.03063 8.07394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8973067 -2.8748780 -2.6245425 0.4334823 0.0471796 -0.4923951
in kB -4.6419992 -4.6060644 -4.2049825 0.6945155 0.0755901 -0.7889042
external PRESSURE = -4.4843487 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
-----------------------------------------------------------------------------------------------
-.354E+02 0.191E+03 0.632E+02 0.377E+02 -.210E+03 -.720E+02 -.234E+01 0.198E+02 0.889E+01 -.543E-04 -.339E-03 0.332E-03
-.550E+02 -.424E+02 0.136E+03 0.480E+02 0.383E+02 -.149E+03 0.707E+01 0.400E+01 0.132E+02 0.463E-03 0.365E-03 0.255E-03
0.164E+02 0.522E+02 -.138E+03 -.223E+01 -.536E+02 0.146E+03 -.142E+02 0.136E+01 -.860E+01 -.527E-03 -.284E-03 -.410E-04
0.102E+03 -.141E+03 0.383E+02 -.124E+03 0.132E+03 -.666E+02 0.217E+02 0.898E+01 0.283E+02 -.457E-03 0.420E-03 -.528E-04
0.118E+03 0.134E+03 -.570E+01 -.121E+03 -.136E+03 0.540E+01 0.255E+01 0.218E+01 0.284E+00 -.551E-03 -.718E-03 -.183E-04
-.165E+03 0.624E+02 0.230E+02 0.168E+03 -.632E+02 -.228E+02 -.358E+01 0.877E+00 -.294E+00 0.776E-03 -.572E-03 0.224E-03
0.854E+02 -.360E+02 -.150E+03 -.870E+02 0.376E+02 0.153E+03 0.153E+01 -.144E+01 -.313E+01 -.376E-03 0.102E-02 -.865E-04
-.285E+02 -.144E+03 0.467E+02 0.281E+02 0.148E+03 -.470E+02 0.309E+00 -.371E+01 0.206E+00 -.535E-04 0.105E-02 0.839E-04
0.114E+02 0.423E+02 -.265E+02 -.115E+02 -.449E+02 0.283E+02 0.125E+00 0.259E+01 -.181E+01 -.547E-04 -.801E-04 0.225E-05
0.447E+02 0.135E+02 0.277E+02 -.471E+02 -.133E+02 -.297E+02 0.244E+01 -.161E+00 0.199E+01 -.424E-04 -.557E-04 0.505E-04
-.336E+02 0.258E+02 0.345E+02 0.351E+02 -.274E+02 -.368E+02 -.153E+01 0.154E+01 0.236E+01 0.771E-04 -.953E-04 -.138E-04
-.430E+02 0.177E+01 -.307E+02 0.448E+02 -.130E+01 0.332E+02 -.184E+01 -.476E+00 -.248E+01 0.886E-04 -.399E-04 0.414E-04
0.485E+02 0.639E+00 -.203E+02 -.516E+02 -.109E+01 0.208E+02 0.313E+01 0.346E+00 -.460E+00 -.275E-04 0.262E-04 0.110E-04
-.118E+02 -.144E+02 -.471E+02 0.133E+02 0.152E+02 0.498E+02 -.156E+01 -.747E+00 -.265E+01 -.168E-04 0.659E-04 0.522E-04
0.285E+02 -.252E+02 0.242E+02 -.315E+02 0.260E+02 -.247E+02 0.303E+01 -.772E+00 0.435E+00 0.341E-04 0.106E-03 0.376E-04
-.241E+02 -.259E+02 0.309E+02 0.260E+02 0.273E+02 -.332E+02 -.178E+01 -.128E+01 0.226E+01 -.120E-04 0.995E-04 0.950E-05
-.247E+02 -.290E+02 -.245E+02 0.257E+02 0.301E+02 0.273E+02 -.958E+00 -.105E+01 -.270E+01 -.330E-04 0.880E-04 -.215E-04
-.431E+02 -.898E+02 -.170E+02 0.483E+02 0.969E+02 0.182E+02 -.492E+01 -.694E+01 -.102E+01 -.313E-03 -.328E-03 -.649E-04
-----------------------------------------------------------------------------------------------
-.916E+01 -.251E+02 -.348E+02 0.213E-13 0.156E-12 0.355E-13 0.916E+01 0.251E+02 0.348E+02 -.108E-02 0.731E-03 0.800E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67962 2.36218 4.75107 -0.038515 0.039058 0.041161
5.44330 4.74982 3.74061 0.013221 -0.095217 0.011834
3.33971 3.76988 6.60505 -0.080631 -0.100954 -0.015456
2.81584 6.35755 6.01420 -0.323165 -0.317903 0.045691
3.29185 2.44822 5.62991 0.066806 0.005429 -0.015855
5.95679 3.30622 4.32190 0.035836 0.066519 -0.050417
2.67485 5.16604 7.15522 -0.011682 0.196911 -0.077781
5.29041 6.38657 3.80242 -0.136167 -0.012502 -0.066229
3.22851 1.22823 6.48013 -0.020147 0.011638 -0.005257
2.13104 2.52727 4.69546 0.027014 0.012426 0.047401
6.67009 2.59116 3.23302 0.005707 -0.008510 0.010381
6.83714 3.53614 5.50723 -0.046486 -0.009111 -0.029176
1.21481 4.98425 7.37376 0.027963 -0.100987 0.023244
3.40860 5.52864 8.39708 -0.012958 0.035598 0.039074
3.86691 6.76690 3.58072 0.077395 -0.004965 -0.057602
6.13269 6.98949 2.73971 0.119827 0.049509 -0.083878
5.74034 6.90140 5.12967 0.026598 0.033934 0.064204
3.37836 7.12521 6.15341 0.269381 0.199126 0.118660
-----------------------------------------------------------------------------------
total drift: -0.006041 -0.018556 0.005665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3550187534 eV
energy without entropy= -90.3726763396 energy(sigma->0) = -90.36090462
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.212
2 1.232 2.980 0.005 4.216
3 1.235 2.978 0.005 4.217
4 1.243 2.956 0.010 4.209
5 0.671 0.955 0.305 1.931
6 0.671 0.956 0.307 1.934
7 0.673 0.961 0.301 1.934
8 0.687 0.981 0.206 1.874
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.162
--------------------------------------------------
tot 9.17 15.75 1.14 26.06
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): 161.045
User time (sec): 160.201
System time (sec): 0.844
Elapsed time (sec): 161.231
Maximum memory used (kb): 893936.
Average memory used (kb): N/A
Minor page faults: 151608
Major page faults: 0
Voluntary context switches: 2468