iterations/neb0_image02_iter108_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 01:30:58
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.238 0.479- 5 1.64 6 1.65
2 0.539 0.477 0.374- 6 1.64 8 1.65
3 0.330 0.374 0.667- 5 1.64 7 1.65
4 0.277 0.632 0.599- 18 0.97 7 1.66
5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.593 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.65 4 1.66
8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65
9 0.326 0.120 0.652- 5 1.49
10 0.213 0.248 0.475- 5 1.49
11 0.662 0.261 0.322- 6 1.48
12 0.684 0.357 0.548- 6 1.49
13 0.118 0.496 0.738- 7 1.48
14 0.336 0.558 0.840- 7 1.49
15 0.395 0.688 0.351- 8 1.49
16 0.624 0.695 0.270- 8 1.49
17 0.579 0.692 0.510- 8 1.50
18 0.340 0.705 0.612- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467576080 0.238417180 0.479442850
0.539243700 0.476637060 0.374122310
0.329860030 0.373662090 0.667111580
0.277036450 0.632380490 0.599415170
0.329458690 0.242703420 0.568170040
0.593473070 0.333147610 0.432127090
0.263579340 0.515934980 0.716400720
0.533310150 0.641079320 0.376155950
0.326083080 0.119834600 0.651819550
0.213230970 0.247967400 0.475162840
0.662160960 0.261119580 0.321976910
0.684479940 0.356538390 0.548360970
0.118183080 0.496050390 0.737772210
0.335782290 0.557865620 0.839737700
0.394543400 0.687688260 0.351029420
0.623557290 0.694762390 0.270431830
0.578851130 0.692017950 0.509540170
0.339676460 0.704711270 0.612280690
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)
0.46757608 0.23841718 0.47944285
0.53924370 0.47663706 0.37412231
0.32986003 0.37366209 0.66711158
0.27703645 0.63238049 0.59941517
0.32945869 0.24270342 0.56817004
0.59347307 0.33314761 0.43212709
0.26357934 0.51593498 0.71640072
0.53331015 0.64107932 0.37615595
0.32608308 0.11983460 0.65181955
0.21323097 0.24796740 0.47516284
0.66216096 0.26111958 0.32197691
0.68447994 0.35653839 0.54836097
0.11818308 0.49605039 0.73777221
0.33578229 0.55786562 0.83973770
0.39454340 0.68768826 0.35102942
0.62355729 0.69476239 0.27043183
0.57885113 0.69201795 0.50954017
0.33967646 0.70471127 0.61228069
position of ions in cartesian coordinates (Angst):
4.67576080 2.38417180 4.79442850
5.39243700 4.76637060 3.74122310
3.29860030 3.73662090 6.67111580
2.77036450 6.32380490 5.99415170
3.29458690 2.42703420 5.68170040
5.93473070 3.33147610 4.32127090
2.63579340 5.15934980 7.16400720
5.33310150 6.41079320 3.76155950
3.26083080 1.19834600 6.51819550
2.13230970 2.47967400 4.75162840
6.62160960 2.61119580 3.21976910
6.84479940 3.56538390 5.48360970
1.18183080 4.96050390 7.37772210
3.35782290 5.57865620 8.39737700
3.94543400 6.87688260 3.51029420
6.23557290 6.94762390 2.70431830
5.78851130 6.92017950 5.09540170
3.39676460 7.04711270 6.12280690
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1341
Maximum index for augmentation-charges 4057 (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) : 0.3648136E+03 (-0.1432830E+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 = 898.62593451
-Hartree energ DENC = -2692.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89540105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00055014
eigenvalues EBANDS = -273.47816418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.81357988 eV
energy without entropy = 364.81302974 energy(sigma->0) = 364.81339650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3607962E+03 (-0.3461569E+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 = 898.62593451
-Hartree energ DENC = -2692.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89540105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00389164
eigenvalues EBANDS = -634.27772322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.01736234 eV
energy without entropy = 4.01347070 energy(sigma->0) = 4.01606513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9962124E+02 (-0.9929020E+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 = 898.62593451
-Hartree energ DENC = -2692.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89540105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01841247
eigenvalues EBANDS = -733.91348590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60387952 eV
energy without entropy = -95.62229199 energy(sigma->0) = -95.61001701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4583384E+01 (-0.4572536E+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 = 898.62593451
-Hartree energ DENC = -2692.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89540105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02437047
eigenvalues EBANDS = -738.50282767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18726328 eV
energy without entropy = -100.21163375 energy(sigma->0) = -100.19538677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8944675E-01 (-0.8940551E-01)
number of electron 50.0000049 magnetization
augmentation part 2.6723290 magnetization
Broyden mixing:
rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01
rms(prec ) = 0.27319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2692.95495964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89540105
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02393036
eigenvalues EBANDS = -738.59183431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27671003 eV
energy without entropy = -100.30064039 energy(sigma->0) = -100.28468682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8608480E+01 (-0.3092411E+01)
number of electron 50.0000041 magnetization
augmentation part 2.1105273 magnetization
Broyden mixing:
rms(total) = 0.11691E+01 rms(broyden)= 0.11688E+01
rms(prec ) = 0.13029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1678
1.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2795.93314349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64407479
PAW double counting = 3102.99709978 -3041.41007144
entropy T*S EENTRO = 0.02028551
eigenvalues EBANDS = -632.24756044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66822958 eV
energy without entropy = -91.68851509 energy(sigma->0) = -91.67499142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8205150E+00 (-0.1823987E+00)
number of electron 50.0000039 magnetization
augmentation part 2.0228096 magnetization
Broyden mixing:
rms(total) = 0.48339E+00 rms(broyden)= 0.48332E+00
rms(prec ) = 0.59075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2600
1.1405 1.3795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2822.21223648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.73295604
PAW double counting = 4728.04425273 -4666.57142047
entropy T*S EENTRO = 0.01880109
eigenvalues EBANDS = -607.12115323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84771461 eV
energy without entropy = -90.86651570 energy(sigma->0) = -90.85398164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3854385E+00 (-0.5594333E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0460347 magnetization
Broyden mixing:
rms(total) = 0.16867E+00 rms(broyden)= 0.16866E+00
rms(prec ) = 0.23075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4680
2.2025 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2837.26684799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96735889
PAW double counting = 5434.91301161 -5373.44218334
entropy T*S EENTRO = 0.01780304
eigenvalues EBANDS = -592.91250404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46227613 eV
energy without entropy = -90.48007916 energy(sigma->0) = -90.46821047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8932485E-01 (-0.1380518E-01)
number of electron 50.0000040 magnetization
augmentation part 2.0494675 magnetization
Broyden mixing:
rms(total) = 0.43291E-01 rms(broyden)= 0.43268E-01
rms(prec ) = 0.86900E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5174
2.3748 1.1074 1.1074 1.4798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2853.51742946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00632246
PAW double counting = 5742.42022969 -5681.00581249
entropy T*S EENTRO = 0.01749792
eigenvalues EBANDS = -577.55484510
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37295128 eV
energy without entropy = -90.39044919 energy(sigma->0) = -90.37878392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.6260064E-02 (-0.4847424E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0384233 magnetization
Broyden mixing:
rms(total) = 0.32485E-01 rms(broyden)= 0.32471E-01
rms(prec ) = 0.55122E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
2.2823 2.2823 0.9101 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2862.52274771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38172140
PAW double counting = 5777.53772362 -5716.13775402
entropy T*S EENTRO = 0.01696262
eigenvalues EBANDS = -568.90368284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.36669121 eV
energy without entropy = -90.38365384 energy(sigma->0) = -90.37234542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3660390E-02 (-0.7389912E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0406742 magnetization
Broyden mixing:
rms(total) = 0.14636E-01 rms(broyden)= 0.14634E-01
rms(prec ) = 0.33338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5503
2.6940 1.9191 1.0379 1.1738 1.2385 1.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2863.56711391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33186860
PAW double counting = 5724.69521800 -5663.26225401
entropy T*S EENTRO = 0.01690159
eigenvalues EBANDS = -567.84605759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37035160 eV
energy without entropy = -90.38725320 energy(sigma->0) = -90.37598547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.3406254E-02 (-0.7453956E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0450844 magnetization
Broyden mixing:
rms(total) = 0.13360E-01 rms(broyden)= 0.13349E-01
rms(prec ) = 0.23744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.6381 2.6381 0.9543 1.1380 1.1380 1.0921 1.0921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2866.03000008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40261366
PAW double counting = 5722.83557250 -5661.38893892
entropy T*S EENTRO = 0.01694189
eigenvalues EBANDS = -565.47103262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37375786 eV
energy without entropy = -90.39069975 energy(sigma->0) = -90.37940515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2676383E-02 (-0.1609763E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0440091 magnetization
Broyden mixing:
rms(total) = 0.80692E-02 rms(broyden)= 0.80680E-02
rms(prec ) = 0.15307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6624
3.3774 2.5158 2.1372 0.9335 1.0916 1.0916 1.0761 1.0761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2866.84805841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38382345
PAW double counting = 5702.45253142 -5641.00233311
entropy T*S EENTRO = 0.01678043
eigenvalues EBANDS = -564.64026372
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37643424 eV
energy without entropy = -90.39321467 energy(sigma->0) = -90.38202772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3066579E-02 (-0.1375563E-03)
number of electron 50.0000040 magnetization
augmentation part 2.0425589 magnetization
Broyden mixing:
rms(total) = 0.58401E-02 rms(broyden)= 0.58371E-02
rms(prec ) = 0.93497E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7134
4.3642 2.4282 2.4282 1.1392 1.1392 1.0541 0.8806 0.9936 0.9936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.38150707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42386932
PAW double counting = 5714.83170877 -5653.38225919
entropy T*S EENTRO = 0.01665510
eigenvalues EBANDS = -563.14905345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37950082 eV
energy without entropy = -90.39615592 energy(sigma->0) = -90.38505252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2280726E-02 (-0.3890143E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0415846 magnetization
Broyden mixing:
rms(total) = 0.44613E-02 rms(broyden)= 0.44601E-02
rms(prec ) = 0.66131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
5.1962 2.6764 2.2954 1.4607 1.0620 1.0620 1.0837 1.0837 0.9266 0.9266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.91749111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43762348
PAW double counting = 5719.64634531 -5658.19995738
entropy T*S EENTRO = 0.01666713
eigenvalues EBANDS = -562.62605469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38178155 eV
energy without entropy = -90.39844867 energy(sigma->0) = -90.38733726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1413198E-02 (-0.6623952E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0434315 magnetization
Broyden mixing:
rms(total) = 0.31776E-02 rms(broyden)= 0.31737E-02
rms(prec ) = 0.45246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8858
5.9198 2.9914 2.6352 1.8322 1.0307 1.0307 1.1491 1.1491 1.2046 0.9173
0.8839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.81743450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42102439
PAW double counting = 5713.18465067 -5651.73394398
entropy T*S EENTRO = 0.01669372
eigenvalues EBANDS = -562.71527076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38319474 eV
energy without entropy = -90.39988846 energy(sigma->0) = -90.38875932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8910433E-03 (-0.1497029E-04)
number of electron 50.0000039 magnetization
augmentation part 2.0434872 magnetization
Broyden mixing:
rms(total) = 0.21589E-02 rms(broyden)= 0.21585E-02
rms(prec ) = 0.27454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8581
6.4024 3.0685 2.5147 2.0908 1.0306 1.0306 1.1339 1.1339 1.1555 0.8948
0.9208 0.9208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.89673572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42136750
PAW double counting = 5715.66922466 -5654.21897337
entropy T*S EENTRO = 0.01665163
eigenvalues EBANDS = -562.63670620
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38408579 eV
energy without entropy = -90.40073742 energy(sigma->0) = -90.38963633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1639628E-03 (-0.5817564E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0432109 magnetization
Broyden mixing:
rms(total) = 0.98853E-03 rms(broyden)= 0.98768E-03
rms(prec ) = 0.13490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8868
6.6964 3.2246 2.3874 2.3874 1.0504 1.0504 1.4413 1.1756 1.1756 1.0760
1.0760 0.8937 0.8937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.87385305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41992947
PAW double counting = 5715.83112895 -5654.38094283
entropy T*S EENTRO = 0.01664826
eigenvalues EBANDS = -562.65824627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38424975 eV
energy without entropy = -90.40089801 energy(sigma->0) = -90.38979917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 522
total energy-change (2. order) :-0.1824899E-03 (-0.2861539E-05)
number of electron 50.0000039 magnetization
augmentation part 2.0429273 magnetization
Broyden mixing:
rms(total) = 0.36889E-03 rms(broyden)= 0.36806E-03
rms(prec ) = 0.58364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9417
7.3600 4.0617 2.6453 2.3098 1.6885 1.0275 1.0275 1.1180 1.1180 1.0745
1.0745 0.9509 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.87316651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42028952
PAW double counting = 5716.99490016 -5655.54493685
entropy T*S EENTRO = 0.01664314
eigenvalues EBANDS = -562.65924740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38443224 eV
energy without entropy = -90.40107538 energy(sigma->0) = -90.38997995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5328867E-04 (-0.4579841E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0428860 magnetization
Broyden mixing:
rms(total) = 0.40400E-03 rms(broyden)= 0.40393E-03
rms(prec ) = 0.52472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9206
7.4887 4.0889 2.6310 2.1386 1.9514 1.0980 1.0980 1.1131 1.1131 1.1638
1.1638 0.9853 0.8922 0.9418 0.9418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.87262516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42034562
PAW double counting = 5717.33826536 -5655.88836554
entropy T*S EENTRO = 0.01663923
eigenvalues EBANDS = -562.65983074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38448553 eV
energy without entropy = -90.40112476 energy(sigma->0) = -90.39003194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3672537E-04 (-0.8176290E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0428103 magnetization
Broyden mixing:
rms(total) = 0.59707E-03 rms(broyden)= 0.59690E-03
rms(prec ) = 0.75351E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9769
7.7400 4.4136 2.5740 2.5740 2.3519 1.7302 1.0405 1.0405 1.1387 1.1387
1.0904 1.0904 0.9652 0.9652 0.8883 0.8883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.87793241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42096524
PAW double counting = 5716.98508912 -5655.53546875
entropy T*S EENTRO = 0.01664158
eigenvalues EBANDS = -562.65490274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38452225 eV
energy without entropy = -90.40116384 energy(sigma->0) = -90.39006945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2113791E-04 (-0.5189139E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0428842 magnetization
Broyden mixing:
rms(total) = 0.32031E-03 rms(broyden)= 0.32023E-03
rms(prec ) = 0.39976E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9430
7.7509 4.6370 2.8067 2.8067 2.1356 1.7897 1.0591 1.0591 1.0813 1.0813
1.0996 1.0996 1.0047 1.0047 0.9102 0.8522 0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.85669987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41983962
PAW double counting = 5716.13423900 -5654.68437006
entropy T*S EENTRO = 0.01664519
eigenvalues EBANDS = -562.67528299
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38454339 eV
energy without entropy = -90.40118858 energy(sigma->0) = -90.39009179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.2142098E-05 (-0.4240785E-06)
number of electron 50.0000039 magnetization
augmentation part 2.0428842 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 898.62593451
-Hartree energ DENC = -2868.85151873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41951505
PAW double counting = 5716.04854434 -5654.59856737
entropy T*S EENTRO = 0.01664432
eigenvalues EBANDS = -562.68024886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38454553 eV
energy without entropy = -90.40118986 energy(sigma->0) = -90.39009364
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.6424 2 -79.6526 3 -79.6875 4 -79.6623 5 -93.1115
6 -93.0821 7 -93.0278 8 -92.7268 9 -39.6695 10 -39.6362
11 -39.6042 12 -39.6061 13 -39.6120 14 -39.7005 15 -39.6570
16 -39.6420 17 -39.7360 18 -44.0651
E-fermi : -5.7537 XC(G=0): -2.6503 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2386 2.00000
2 -24.0072 2.00000
3 -23.6583 2.00000
4 -23.3288 2.00000
5 -14.0526 2.00000
6 -13.4244 2.00000
7 -12.5831 2.00000
8 -11.5555 2.00000
9 -10.5143 2.00000
10 -9.8408 2.00000
11 -9.4347 2.00000
12 -9.3462 2.00000
13 -8.9481 2.00000
14 -8.5948 2.00000
15 -8.4968 2.00000
16 -8.1909 2.00000
17 -7.8444 2.00000
18 -7.6091 2.00000
19 -7.1049 2.00000
20 -6.8954 2.00000
21 -6.7930 2.00000
22 -6.4558 2.00001
23 -6.3449 2.00024
24 -6.1512 2.01662
25 -5.9151 1.98377
26 -0.0036 0.00000
27 0.0791 0.00000
28 0.5770 0.00000
29 0.6292 0.00000
30 0.7032 0.00000
31 1.1754 0.00000
32 1.3781 0.00000
33 1.5388 0.00000
34 1.5850 0.00000
35 1.7729 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2392 2.00000
2 -24.0077 2.00000
3 -23.6587 2.00000
4 -23.3294 2.00000
5 -14.0528 2.00000
6 -13.4247 2.00000
7 -12.5835 2.00000
8 -11.5560 2.00000
9 -10.5138 2.00000
10 -9.8411 2.00000
11 -9.4365 2.00000
12 -9.3471 2.00000
13 -8.9480 2.00000
14 -8.5954 2.00000
15 -8.4964 2.00000
16 -8.1909 2.00000
17 -7.8454 2.00000
18 -7.6095 2.00000
19 -7.1075 2.00000
20 -6.8967 2.00000
21 -6.7941 2.00000
22 -6.4569 2.00001
23 -6.3467 2.00023
24 -6.1465 2.01793
25 -5.9197 1.99469
26 0.0718 0.00000
27 0.1460 0.00000
28 0.5291 0.00000
29 0.6866 0.00000
30 0.7440 0.00000
31 0.9378 0.00000
32 1.3141 0.00000
33 1.4513 0.00000
34 1.6538 0.00000
35 1.7554 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2392 2.00000
2 -24.0077 2.00000
3 -23.6587 2.00000
4 -23.3293 2.00000
5 -14.0522 2.00000
6 -13.4244 2.00000
7 -12.5854 2.00000
8 -11.5563 2.00000
9 -10.5110 2.00000
10 -9.8405 2.00000
11 -9.4345 2.00000
12 -9.3511 2.00000
13 -8.9476 2.00000
14 -8.5947 2.00000
15 -8.5005 2.00000
16 -8.1926 2.00000
17 -7.8468 2.00000
18 -7.6084 2.00000
19 -7.1053 2.00000
20 -6.8946 2.00000
21 -6.7901 2.00000
22 -6.4619 2.00001
23 -6.3439 2.00024
24 -6.1513 2.01660
25 -5.9097 1.96949
26 -0.0060 0.00000
27 0.1132 0.00000
28 0.5032 0.00000
29 0.6433 0.00000
30 0.9690 0.00000
31 1.0057 0.00000
32 1.0951 0.00000
33 1.5428 0.00000
34 1.5978 0.00000
35 1.6671 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2393 2.00000
2 -24.0077 2.00000
3 -23.6587 2.00000
4 -23.3293 2.00000
5 -14.0529 2.00000
6 -13.4245 2.00000
7 -12.5836 2.00000
8 -11.5562 2.00000
9 -10.5142 2.00000
10 -9.8416 2.00000
11 -9.4362 2.00000
12 -9.3461 2.00000
13 -8.9481 2.00000
14 -8.5948 2.00000
15 -8.4972 2.00000
16 -8.1914 2.00000
17 -7.8455 2.00000
18 -7.6100 2.00000
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20 -6.8932 2.00000
21 -6.7940 2.00000
22 -6.4573 2.00001
23 -6.3459 2.00023
24 -6.1518 2.01648
25 -5.9165 1.98708
26 0.0767 0.00000
27 0.1400 0.00000
28 0.4985 0.00000
29 0.6805 0.00000
30 0.7113 0.00000
31 1.0603 0.00000
32 1.2413 0.00000
33 1.4721 0.00000
34 1.6387 0.00000
35 1.6817 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2391 2.00000
2 -24.0078 2.00000
3 -23.6588 2.00000
4 -23.3292 2.00000
5 -14.0522 2.00000
6 -13.4244 2.00000
7 -12.5855 2.00000
8 -11.5560 2.00000
9 -10.5102 2.00000
10 -9.8404 2.00000
11 -9.4358 2.00000
12 -9.3516 2.00000
13 -8.9470 2.00000
14 -8.5947 2.00000
15 -8.4998 2.00000
16 -8.1920 2.00000
17 -7.8472 2.00000
18 -7.6080 2.00000
19 -7.1068 2.00000
20 -6.8955 2.00000
21 -6.7903 2.00000
22 -6.4623 2.00001
23 -6.3450 2.00024
24 -6.1456 2.01817
25 -5.9137 1.98008
26 0.0406 0.00000
27 0.1686 0.00000
28 0.5808 0.00000
29 0.6621 0.00000
30 0.8270 0.00000
31 1.0577 0.00000
32 1.1822 0.00000
33 1.3329 0.00000
34 1.5126 0.00000
35 1.6249 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2391 2.00000
2 -24.0077 2.00000
3 -23.6586 2.00000
4 -23.3295 2.00000
5 -14.0523 2.00000
6 -13.4242 2.00000
7 -12.5856 2.00000
8 -11.5564 2.00000
9 -10.5105 2.00000
10 -9.8410 2.00000
11 -9.4355 2.00000
12 -9.3506 2.00000
13 -8.9471 2.00000
14 -8.5941 2.00000
15 -8.5005 2.00000
16 -8.1924 2.00000
17 -7.8472 2.00000
18 -7.6085 2.00000
19 -7.1066 2.00000
20 -6.8921 2.00000
21 -6.7901 2.00000
22 -6.4629 2.00001
23 -6.3444 2.00024
24 -6.1512 2.01664
25 -5.9098 1.96997
26 0.0588 0.00000
27 0.1573 0.00000
28 0.4945 0.00000
29 0.6896 0.00000
30 0.8236 0.00000
31 1.0301 0.00000
32 1.1895 0.00000
33 1.4044 0.00000
34 1.5210 0.00000
35 1.6824 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2392 2.00000
2 -24.0077 2.00000
3 -23.6586 2.00000
4 -23.3294 2.00000
5 -14.0529 2.00000
6 -13.4246 2.00000
7 -12.5837 2.00000
8 -11.5561 2.00000
9 -10.5133 2.00000
10 -9.8414 2.00000
11 -9.4374 2.00000
12 -9.3466 2.00000
13 -8.9475 2.00000
14 -8.5946 2.00000
15 -8.4962 2.00000
16 -8.1909 2.00000
17 -7.8460 2.00000
18 -7.6098 2.00000
19 -7.1092 2.00000
20 -6.8940 2.00000
21 -6.7941 2.00000
22 -6.4579 2.00001
23 -6.3470 2.00022
24 -6.1462 2.01802
25 -5.9200 1.99539
26 0.0912 0.00000
27 0.2254 0.00000
28 0.5861 0.00000
29 0.6449 0.00000
30 0.8340 0.00000
31 0.9686 0.00000
32 1.2203 0.00000
33 1.3299 0.00000
34 1.4773 0.00000
35 1.6585 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2389 2.00000
2 -24.0072 2.00000
3 -23.6582 2.00000
4 -23.3290 2.00000
5 -14.0521 2.00000
6 -13.4241 2.00000
7 -12.5853 2.00000
8 -11.5558 2.00000
9 -10.5094 2.00000
10 -9.8406 2.00000
11 -9.4364 2.00000
12 -9.3508 2.00000
13 -8.9462 2.00000
14 -8.5935 2.00000
15 -8.4992 2.00000
16 -8.1916 2.00000
17 -7.8474 2.00000
18 -7.6076 2.00000
19 -7.1080 2.00000
20 -6.8925 2.00000
21 -6.7895 2.00000
22 -6.4631 2.00001
23 -6.3449 2.00024
24 -6.1449 2.01836
25 -5.9131 1.97877
26 0.0932 0.00000
27 0.2062 0.00000
28 0.5767 0.00000
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30 0.9298 0.00000
31 1.1225 0.00000
32 1.1743 0.00000
33 1.3319 0.00000
34 1.4830 0.00000
35 1.6315 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
13.671 -16.750 -0.047 -0.020 0.006 0.059 0.025 -0.008
-16.750 20.553 0.059 0.026 -0.008 -0.075 -0.032 0.010
-0.047 0.059 -10.244 0.014 -0.038 12.653 -0.018 0.051
-0.020 0.026 0.014 -10.244 0.062 -0.018 12.654 -0.083
0.006 -0.008 -0.038 0.062 -10.331 0.051 -0.083 12.770
0.059 -0.075 12.653 -0.018 0.051 -15.548 0.025 -0.069
0.025 -0.032 -0.018 12.654 -0.083 0.025 -15.548 0.112
-0.008 0.010 0.051 -0.083 12.770 -0.069 0.112 -15.704
total augmentation occupancy for first ion, spin component: 1
3.008 0.571 0.162 0.069 -0.022 0.066 0.028 -0.009
0.571 0.140 0.152 0.065 -0.020 0.030 0.013 -0.004
0.162 0.152 2.275 -0.028 0.075 0.285 -0.019 0.052
0.069 0.065 -0.028 2.290 -0.123 -0.019 0.288 -0.085
-0.022 -0.020 0.075 -0.123 2.448 0.052 -0.086 0.405
0.066 0.030 0.285 -0.019 0.052 0.040 -0.006 0.015
0.028 0.013 -0.019 0.288 -0.086 -0.006 0.042 -0.024
-0.009 -0.004 0.052 -0.085 0.405 0.015 -0.024 0.075
------------------------ 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 -31.10518 1050.55699 -120.82797 -46.73610 -63.64803 -587.76907
Hartree 728.28562 1447.51960 693.06768 -57.44019 -41.62769 -433.05435
E(xc) -204.31550 -203.39852 -204.44785 0.12184 -0.01491 -0.25697
Local -1281.41536 -3043.76984 -1168.01404 114.23337 105.17845 1012.32860
n-local 17.09377 16.45873 15.77204 0.23844 -0.47138 -0.23829
augment 7.47272 6.06870 8.23057 -0.69880 0.04053 0.24355
Kinetic 753.75006 715.91857 765.76583 -9.43531 0.53801 8.33187
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7008068 -3.1127144 -2.9206728 0.2832604 -0.0050256 -0.4146666
in kB -4.3271714 -4.9871204 -4.6794358 0.4538333 -0.0080519 -0.6643695
external PRESSURE = -4.6645759 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
-----------------------------------------------------------------------------------------------
-.387E+02 0.187E+03 0.595E+02 0.413E+02 -.206E+03 -.678E+02 -.254E+01 0.191E+02 0.828E+01 -.122E-03 -.299E-03 0.246E-03
-.442E+02 -.411E+02 0.134E+03 0.348E+02 0.365E+02 -.146E+03 0.946E+01 0.444E+01 0.122E+02 0.558E-03 0.334E-03 0.159E-03
0.176E+02 0.534E+02 -.143E+03 -.465E+01 -.553E+02 0.153E+03 -.130E+02 0.196E+01 -.101E+02 -.472E-03 -.316E-03 -.359E-04
0.105E+03 -.141E+03 0.444E+02 -.129E+03 0.133E+03 -.724E+02 0.243E+02 0.723E+01 0.281E+02 -.457E-03 0.475E-03 0.119E-04
0.113E+03 0.136E+03 -.671E+01 -.116E+03 -.138E+03 0.632E+01 0.260E+01 0.226E+01 0.365E+00 -.644E-03 -.743E-03 0.199E-04
-.164E+03 0.605E+02 0.254E+02 0.168E+03 -.615E+02 -.252E+02 -.368E+01 0.941E+00 -.155E+00 0.872E-03 -.635E-03 0.238E-03
0.842E+02 -.389E+02 -.147E+03 -.860E+02 0.406E+02 0.150E+03 0.182E+01 -.171E+01 -.290E+01 -.392E-03 0.953E-03 -.654E-04
-.328E+02 -.144E+03 0.476E+02 0.327E+02 0.148E+03 -.478E+02 0.211E+00 -.363E+01 0.197E+00 -.368E-04 0.116E-02 0.408E-04
0.101E+02 0.427E+02 -.262E+02 -.102E+02 -.453E+02 0.280E+02 0.700E-01 0.262E+01 -.179E+01 -.622E-04 -.696E-04 -.670E-05
0.445E+02 0.144E+02 0.275E+02 -.470E+02 -.143E+02 -.295E+02 0.245E+01 -.103E+00 0.199E+01 -.282E-04 -.621E-04 0.602E-04
-.328E+02 0.260E+02 0.350E+02 0.343E+02 -.275E+02 -.374E+02 -.148E+01 0.155E+01 0.238E+01 0.671E-04 -.710E-04 -.150E-04
-.433E+02 0.138E+01 -.298E+02 0.451E+02 -.885E+00 0.322E+02 -.190E+01 -.473E+00 -.243E+01 0.859E-04 -.275E-04 0.340E-04
0.486E+02 0.759E+00 -.201E+02 -.518E+02 -.121E+01 0.206E+02 0.315E+01 0.403E+00 -.454E+00 -.316E-04 0.280E-04 0.135E-04
-.114E+02 -.160E+02 -.465E+02 0.129E+02 0.169E+02 0.492E+02 -.152E+01 -.868E+00 -.262E+01 -.212E-04 0.647E-04 0.467E-04
0.274E+02 -.266E+02 0.233E+02 -.304E+02 0.276E+02 -.239E+02 0.298E+01 -.974E+00 0.516E+00 0.364E-04 0.731E-04 0.257E-04
-.256E+02 -.243E+02 0.305E+02 0.275E+02 0.255E+02 -.327E+02 -.188E+01 -.113E+01 0.222E+01 -.171E-04 0.675E-04 0.723E-05
-.243E+02 -.286E+02 -.245E+02 0.252E+02 0.296E+02 0.272E+02 -.962E+00 -.102E+01 -.267E+01 -.263E-04 0.670E-04 -.157E-04
-.485E+02 -.856E+02 -.155E+02 0.541E+02 0.922E+02 0.165E+02 -.539E+01 -.645E+01 -.916E+00 -.319E-03 -.258E-03 -.463E-04
-----------------------------------------------------------------------------------------------
-.147E+02 -.242E+02 -.323E+02 -.355E-13 -.284E-13 0.171E-12 0.147E+02 0.242E+02 0.323E+02 -.101E-02 0.742E-03 0.718E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67576 2.38417 4.79443 0.061794 0.066088 -0.000476
5.39244 4.76637 3.74122 -0.000122 -0.068012 0.010097
3.29860 3.73662 6.67112 -0.027539 0.034033 0.044546
2.77036 6.32380 5.99415 -0.169164 -0.171224 0.064540
3.29459 2.42703 5.68170 -0.007913 -0.002673 -0.022585
5.93473 3.33148 4.32127 -0.005261 0.007539 -0.029425
2.63579 5.15935 7.16401 0.002514 0.025747 -0.068956
5.33310 6.41079 3.76156 0.074926 0.015236 0.012396
3.26083 1.19835 6.51820 0.002753 -0.004082 0.016886
2.13231 2.47967 4.75163 -0.016329 0.021356 0.014115
6.62161 2.61120 3.21977 0.012470 -0.013035 -0.000547
6.84480 3.56538 5.48361 -0.050249 0.023566 -0.040893
1.18183 4.96050 7.37772 -0.048882 -0.051465 0.038614
3.35782 5.57866 8.39738 -0.010624 -0.004956 0.005345
3.94543 6.87688 3.51029 -0.031635 -0.015738 -0.055059
6.23557 6.94762 2.70432 0.043304 0.006624 -0.009016
5.78851 6.92018 5.09540 -0.010562 0.015609 -0.009285
3.39676 7.04711 6.12281 0.180521 0.115386 0.029704
-----------------------------------------------------------------------------------
total drift: 0.010415 0.004838 0.000918
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3845455333 eV
energy without entropy= -90.4011898579 energy(sigma->0) = -90.39009364
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.971 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.235 2.977 0.005 4.216
4 1.244 2.950 0.010 4.205
5 0.671 0.958 0.307 1.936
6 0.670 0.955 0.307 1.932
7 0.673 0.961 0.299 1.933
8 0.687 0.979 0.205 1.871
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.320
User time (sec): 160.532
System time (sec): 0.788
Elapsed time (sec): 161.554
Maximum memory used (kb): 890132.
Average memory used (kb): N/A
Minor page faults: 147793
Major page faults: 0
Voluntary context switches: 4058