iterations/neb0_image02_iter28_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 21:46:15
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 0.469 0.239 0.475- 5 1.64 6 1.64
2 0.544 0.476 0.374- 6 1.65 8 1.66
3 0.333 0.378 0.660- 5 1.65 7 1.65
4 0.282 0.639 0.604- 18 0.94 7 1.65
5 0.330 0.246 0.562- 10 1.49 9 1.49 1 1.64 3 1.65
6 0.597 0.331 0.432- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.270 0.519 0.718- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.529 0.641 0.378- 15 1.49 17 1.49 16 1.49 2 1.66
9 0.321 0.122 0.645- 5 1.49
10 0.214 0.254 0.468- 5 1.49
11 0.670 0.252 0.329- 6 1.48
12 0.685 0.347 0.551- 6 1.49
13 0.125 0.498 0.737- 7 1.48
14 0.341 0.543 0.847- 7 1.49
15 0.388 0.683 0.357- 8 1.49
16 0.609 0.703 0.268- 8 1.49
17 0.566 0.686 0.515- 8 1.49
18 0.335 0.717 0.611- 4 0.94
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)
0.468660660 0.238569650 0.474614200
0.544334160 0.475987120 0.373990680
0.333415370 0.377847270 0.659938250
0.282083990 0.638501580 0.604277580
0.330150120 0.245956270 0.561670000
0.597173470 0.331290550 0.431927780
0.270419970 0.518699330 0.717727860
0.529162280 0.640732920 0.378426880
0.321243600 0.122497520 0.645163960
0.214489450 0.253775380 0.467891120
0.669570560 0.252181660 0.329483290
0.685375970 0.346608670 0.550962590
0.125173240 0.498011710 0.736526820
0.341314990 0.542929360 0.846979070
0.388146500 0.683308150 0.357132140
0.609124670 0.702636050 0.268449160
0.565719770 0.686327720 0.515360220
0.334527370 0.716657080 0.610536390
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)
0.46866066 0.23856965 0.47461420
0.54433416 0.47598712 0.37399068
0.33341537 0.37784727 0.65993825
0.28208399 0.63850158 0.60427758
0.33015012 0.24595627 0.56167000
0.59717347 0.33129055 0.43192778
0.27041997 0.51869933 0.71772786
0.52916228 0.64073292 0.37842688
0.32124360 0.12249752 0.64516396
0.21448945 0.25377538 0.46789112
0.66957056 0.25218166 0.32948329
0.68537597 0.34660867 0.55096259
0.12517324 0.49801171 0.73652682
0.34131499 0.54292936 0.84697907
0.38814650 0.68330815 0.35713214
0.60912467 0.70263605 0.26844916
0.56571977 0.68632772 0.51536022
0.33452737 0.71665708 0.61053639
position of ions in cartesian coordinates (Angst):
4.68660660 2.38569650 4.74614200
5.44334160 4.75987120 3.73990680
3.33415370 3.77847270 6.59938250
2.82083990 6.38501580 6.04277580
3.30150120 2.45956270 5.61670000
5.97173470 3.31290550 4.31927780
2.70419970 5.18699330 7.17727860
5.29162280 6.40732920 3.78426880
3.21243600 1.22497520 6.45163960
2.14489450 2.53775380 4.67891120
6.69570560 2.52181660 3.29483290
6.85375970 3.46608670 5.50962590
1.25173240 4.98011710 7.36526820
3.41314990 5.42929360 8.46979070
3.88146500 6.83308150 3.57132140
6.09124670 7.02636050 2.68449160
5.65719770 6.86327720 5.15360220
3.34527370 7.16657080 6.10536390
--------------------------------------------------------------------------------------------------------
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 1341
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) : 0.3680566E+03 (-0.1429895E+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 = 907.63764868
-Hartree energ DENC = -2701.35445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91848640
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00504653
eigenvalues EBANDS = -270.86490297
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.05655127 eV
energy without entropy = 368.06159780 energy(sigma->0) = 368.05823345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3637385E+03 (-0.3490708E+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 = 907.63764868
-Hartree energ DENC = -2701.35445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91848640
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00439098
eigenvalues EBANDS = -634.61289028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31800147 eV
energy without entropy = 4.31361050 energy(sigma->0) = 4.31653781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9993949E+02 (-0.9960153E+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 = 907.63764868
-Hartree energ DENC = -2701.35445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91848640
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01807293
eigenvalues EBANDS = -734.56605897
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.62148526 eV
energy without entropy = -95.63955820 energy(sigma->0) = -95.62750957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4515851E+01 (-0.4504921E+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 = 907.63764868
-Hartree energ DENC = -2701.35445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91848640
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02817289
eigenvalues EBANDS = -739.09200989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.13733623 eV
energy without entropy = -100.16550912 energy(sigma->0) = -100.14672720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8559116E-01 (-0.8554924E-01)
number of electron 49.9999931 magnetization
augmentation part 2.6845811 magnetization
Broyden mixing:
rms(total) = 0.22236E+01 rms(broyden)= 0.22225E+01
rms(prec ) = 0.27367E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2701.35445230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.91848640
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02758140
eigenvalues EBANDS = -739.17700957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.22292740 eV
energy without entropy = -100.25050879 energy(sigma->0) = -100.23212120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8672621E+01 (-0.3098558E+01)
number of electron 49.9999940 magnetization
augmentation part 2.1222612 magnetization
Broyden mixing:
rms(total) = 0.11712E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
1.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2804.72334532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.68105233
PAW double counting = 3099.62908593 -3038.05616987
entropy T*S EENTRO = 0.02035378
eigenvalues EBANDS = -632.37408301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.55030628 eV
energy without entropy = -91.57066006 energy(sigma->0) = -91.55709087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8254135E+00 (-0.1844788E+00)
number of electron 49.9999942 magnetization
augmentation part 2.0324658 magnetization
Broyden mixing:
rms(total) = 0.48226E+00 rms(broyden)= 0.48219E+00
rms(prec ) = 0.59091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
1.1466 1.3592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2831.12713467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.77382278
PAW double counting = 4724.95775524 -4663.50771544
entropy T*S EENTRO = 0.01987235
eigenvalues EBANDS = -607.11429291
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.72489279 eV
energy without entropy = -90.74476513 energy(sigma->0) = -90.73151690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3886542E+00 (-0.5562811E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0556777 magnetization
Broyden mixing:
rms(total) = 0.17150E+00 rms(broyden)= 0.17149E+00
rms(prec ) = 0.23493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4667
2.2013 1.0994 1.0994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2846.11497625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99546604
PAW double counting = 5413.38507237 -5351.93951886
entropy T*S EENTRO = 0.01881918
eigenvalues EBANDS = -592.95390091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33623856 eV
energy without entropy = -90.35505774 energy(sigma->0) = -90.34251162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9393445E-01 (-0.1462445E-01)
number of electron 49.9999942 magnetization
augmentation part 2.0588223 magnetization
Broyden mixing:
rms(total) = 0.43940E-01 rms(broyden)= 0.43916E-01
rms(prec ) = 0.88264E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4975
2.3499 1.1025 1.1025 1.4349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2862.68154115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05237825
PAW double counting = 5722.77299837 -5661.38631206
entropy T*S EENTRO = 0.01874249
eigenvalues EBANDS = -577.29136989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24230412 eV
energy without entropy = -90.26104661 energy(sigma->0) = -90.24855161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6953787E-02 (-0.4310285E-02)
number of electron 49.9999942 magnetization
augmentation part 2.0488119 magnetization
Broyden mixing:
rms(total) = 0.31134E-01 rms(broyden)= 0.31121E-01
rms(prec ) = 0.55254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
2.2682 2.2682 0.9113 1.1142 1.1142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2871.32706007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40793757
PAW double counting = 5752.36299663 -5690.98917540
entropy T*S EENTRO = 0.01880218
eigenvalues EBANDS = -568.98165112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23535033 eV
energy without entropy = -90.25415251 energy(sigma->0) = -90.24161772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3624775E-02 (-0.6437155E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0505045 magnetization
Broyden mixing:
rms(total) = 0.14528E-01 rms(broyden)= 0.14526E-01
rms(prec ) = 0.33884E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5457
2.6596 2.0316 1.0766 1.0766 1.2151 1.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2872.89012088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38220829
PAW double counting = 5704.15186165 -5642.74685355
entropy T*S EENTRO = 0.01865618
eigenvalues EBANDS = -567.42752667
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23897510 eV
energy without entropy = -90.25763128 energy(sigma->0) = -90.24519383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3425941E-02 (-0.6755852E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0545399 magnetization
Broyden mixing:
rms(total) = 0.12827E-01 rms(broyden)= 0.12818E-01
rms(prec ) = 0.23463E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5209
2.7350 2.5191 0.9464 1.1270 1.1270 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2875.39509285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44930656
PAW double counting = 5699.50247403 -5638.08335886
entropy T*S EENTRO = 0.01856422
eigenvalues EBANDS = -565.00709401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24240104 eV
energy without entropy = -90.26096526 energy(sigma->0) = -90.24858912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.2702992E-02 (-0.1333417E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0532347 magnetization
Broyden mixing:
rms(total) = 0.70489E-02 rms(broyden)= 0.70478E-02
rms(prec ) = 0.14789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6774
3.4742 2.4987 2.1471 0.9458 1.0936 1.0936 1.0831 1.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2876.32008164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44009842
PAW double counting = 5683.87754550 -5622.45551213
entropy T*S EENTRO = 0.01859426
eigenvalues EBANDS = -564.07854830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24510404 eV
energy without entropy = -90.26369829 energy(sigma->0) = -90.25130212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3368841E-02 (-0.1342298E-03)
number of electron 49.9999942 magnetization
augmentation part 2.0521578 magnetization
Broyden mixing:
rms(total) = 0.53901E-02 rms(broyden)= 0.53873E-02
rms(prec ) = 0.89230E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7149
4.4272 2.4823 2.3494 1.1308 1.1308 1.0186 0.8940 1.0005 1.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2877.85063829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47465189
PAW double counting = 5693.21966246 -5631.79689069
entropy T*S EENTRO = 0.01854200
eigenvalues EBANDS = -562.58660013
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24847288 eV
energy without entropy = -90.26701488 energy(sigma->0) = -90.25465355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2157810E-02 (-0.2869819E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0515365 magnetization
Broyden mixing:
rms(total) = 0.36355E-02 rms(broyden)= 0.36346E-02
rms(prec ) = 0.58538E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7900
5.2120 2.6938 2.2707 1.5061 1.0820 1.0820 1.0923 1.0923 0.9341 0.9341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.24410537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48127570
PAW double counting = 5695.69534677 -5634.27482864
entropy T*S EENTRO = 0.01850974
eigenvalues EBANDS = -562.19962876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25063069 eV
energy without entropy = -90.26914043 energy(sigma->0) = -90.25680060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1701566E-02 (-0.7192027E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0532168 magnetization
Broyden mixing:
rms(total) = 0.39004E-02 rms(broyden)= 0.38971E-02
rms(prec ) = 0.53116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8422
5.8445 2.8706 2.4991 1.8355 1.0269 1.0269 1.1400 1.1400 1.0770 0.9171
0.8868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.19155273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46645507
PAW double counting = 5690.65612667 -5629.23222975
entropy T*S EENTRO = 0.01846775
eigenvalues EBANDS = -562.24239913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25233225 eV
energy without entropy = -90.27080000 energy(sigma->0) = -90.25848817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.6273696E-03 (-0.1272309E-04)
number of electron 49.9999942 magnetization
augmentation part 2.0529119 magnetization
Broyden mixing:
rms(total) = 0.21262E-02 rms(broyden)= 0.21259E-02
rms(prec ) = 0.27889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8202
6.2452 2.8778 2.3774 2.0798 1.0185 1.0185 1.1409 1.1409 1.0650 1.0650
0.9294 0.8845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.29256562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46898650
PAW double counting = 5693.21545535 -5631.79229351
entropy T*S EENTRO = 0.01847084
eigenvalues EBANDS = -562.14381307
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25295962 eV
energy without entropy = -90.27143046 energy(sigma->0) = -90.25911657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2395442E-03 (-0.4618808E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0528051 magnetization
Broyden mixing:
rms(total) = 0.10599E-02 rms(broyden)= 0.10594E-02
rms(prec ) = 0.15207E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9371
7.0052 3.5917 2.5593 2.3370 1.5316 1.0337 1.0337 1.1091 1.1091 1.0368
1.0368 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.25765488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46683846
PAW double counting = 5693.32434470 -5631.90093674
entropy T*S EENTRO = 0.01846791
eigenvalues EBANDS = -562.17705850
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25319917 eV
energy without entropy = -90.27166708 energy(sigma->0) = -90.25935514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2485494E-03 (-0.5596605E-05)
number of electron 49.9999942 magnetization
augmentation part 2.0524488 magnetization
Broyden mixing:
rms(total) = 0.81109E-03 rms(broyden)= 0.81005E-03
rms(prec ) = 0.10493E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9018
7.3115 3.9310 2.6357 2.1824 1.6496 1.0019 1.0019 1.1127 1.1127 1.0117
1.0117 0.9758 0.8433 0.8433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.28043644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46806120
PAW double counting = 5695.31186546 -5633.88888370
entropy T*S EENTRO = 0.01846819
eigenvalues EBANDS = -562.15532230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25344772 eV
energy without entropy = -90.27191591 energy(sigma->0) = -90.25960378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2802158E-04 (-0.6101215E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0524196 magnetization
Broyden mixing:
rms(total) = 0.74933E-03 rms(broyden)= 0.74926E-03
rms(prec ) = 0.94763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8754
7.3746 3.9627 2.5768 2.2010 1.7290 1.1277 1.1277 1.0812 1.0812 1.1190
1.1190 0.9670 0.8522 0.9060 0.9060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.28121058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46827749
PAW double counting = 5695.02080248 -5633.59789715
entropy T*S EENTRO = 0.01846752
eigenvalues EBANDS = -562.15471537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25347574 eV
energy without entropy = -90.27194326 energy(sigma->0) = -90.25963158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.4801286E-04 (-0.9924138E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0524580 magnetization
Broyden mixing:
rms(total) = 0.32997E-03 rms(broyden)= 0.32966E-03
rms(prec ) = 0.43369E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9417
7.6713 4.4183 2.6535 2.6535 1.7846 1.7846 1.0778 1.0778 1.0394 1.0394
1.1388 1.1388 0.9158 0.9158 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.26562643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46767889
PAW double counting = 5694.12195034 -5632.69901401
entropy T*S EENTRO = 0.01846481
eigenvalues EBANDS = -562.16977722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25352375 eV
energy without entropy = -90.27198856 energy(sigma->0) = -90.25967869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2765013E-04 (-0.7433303E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0525504 magnetization
Broyden mixing:
rms(total) = 0.32958E-03 rms(broyden)= 0.32932E-03
rms(prec ) = 0.41208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9237
7.7829 4.7465 2.8049 2.8049 1.9831 1.6378 1.1095 1.1095 1.0362 1.0362
1.1048 1.1048 0.9200 0.9200 0.9141 0.9141 0.7745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.24948694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46690947
PAW double counting = 5693.76783331 -5632.34478454
entropy T*S EENTRO = 0.01846101
eigenvalues EBANDS = -562.18528359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25355140 eV
energy without entropy = -90.27201241 energy(sigma->0) = -90.25970507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3497155E-05 (-0.1569582E-06)
number of electron 49.9999942 magnetization
augmentation part 2.0525504 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 907.63764868
-Hartree energ DENC = -2878.25320638
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46713652
PAW double counting = 5693.91480016 -5632.49180784
entropy T*S EENTRO = 0.01846166
eigenvalues EBANDS = -562.18173888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25355490 eV
energy without entropy = -90.27201656 energy(sigma->0) = -90.25970878
--------------------------------------------------------------------------------------------------------
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 -79.6010 2 -79.6688 3 -79.5998 4 -79.7269 5 -93.0837
6 -93.0596 7 -93.0345 8 -92.7676 9 -39.6437 10 -39.5973
11 -39.5776 12 -39.5542 13 -39.4940 14 -39.7119 15 -39.5481
16 -39.7411 17 -39.8158 18 -44.4196
E-fermi : -5.7118 XC(G=0): -2.6459 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2849 2.00000
2 -24.0240 2.00000
3 -23.6058 2.00000
4 -23.2807 2.00000
5 -14.0708 2.00000
6 -13.5048 2.00000
7 -12.6942 2.00000
8 -11.6110 2.00000
9 -10.4983 2.00000
10 -9.8409 2.00000
11 -9.3977 2.00000
12 -9.3236 2.00000
13 -8.9044 2.00000
14 -8.5105 2.00000
15 -8.4707 2.00000
16 -8.1739 2.00000
17 -7.8646 2.00000
18 -7.5136 2.00000
19 -7.1335 2.00000
20 -6.8814 2.00000
21 -6.8295 2.00000
22 -6.4299 2.00000
23 -6.2761 2.00049
24 -6.0846 2.02419
25 -5.8700 1.97535
26 -0.0353 0.00000
27 0.0611 0.00000
28 0.5868 0.00000
29 0.6469 0.00000
30 0.7246 0.00000
31 1.1713 0.00000
32 1.3727 0.00000
33 1.5287 0.00000
34 1.6075 0.00000
35 1.7928 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2855 2.00000
2 -24.0245 2.00000
3 -23.6062 2.00000
4 -23.2812 2.00000
5 -14.0710 2.00000
6 -13.5051 2.00000
7 -12.6946 2.00000
8 -11.6115 2.00000
9 -10.4978 2.00000
10 -9.8410 2.00000
11 -9.4002 2.00000
12 -9.3239 2.00000
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14 -8.5108 2.00000
15 -8.4702 2.00000
16 -8.1742 2.00000
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18 -7.5141 2.00000
19 -7.1352 2.00000
20 -6.8827 2.00000
21 -6.8311 2.00000
22 -6.4316 2.00000
23 -6.2777 2.00047
24 -6.0793 2.02606
25 -5.8750 1.98797
26 -0.0091 0.00000
27 0.1884 0.00000
28 0.5419 0.00000
29 0.7011 0.00000
30 0.7455 0.00000
31 0.9899 0.00000
32 1.3246 0.00000
33 1.4145 0.00000
34 1.6685 0.00000
35 1.7409 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2856 2.00000
2 -24.0245 2.00000
3 -23.6062 2.00000
4 -23.2812 2.00000
5 -14.0701 2.00000
6 -13.5050 2.00000
7 -12.6968 2.00000
8 -11.6116 2.00000
9 -10.4949 2.00000
10 -9.8407 2.00000
11 -9.3978 2.00000
12 -9.3279 2.00000
13 -8.9039 2.00000
14 -8.5108 2.00000
15 -8.4746 2.00000
16 -8.1752 2.00000
17 -7.8675 2.00000
18 -7.5130 2.00000
19 -7.1348 2.00000
20 -6.8785 2.00000
21 -6.8268 2.00000
22 -6.4359 2.00000
23 -6.2742 2.00051
24 -6.0854 2.02391
25 -5.8645 1.96025
26 -0.0388 0.00000
27 0.0987 0.00000
28 0.4923 0.00000
29 0.6601 0.00000
30 0.9570 0.00000
31 1.0100 0.00000
32 1.1186 0.00000
33 1.5369 0.00000
34 1.5930 0.00000
35 1.6748 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2855 2.00000
2 -24.0245 2.00000
3 -23.6062 2.00000
4 -23.2811 2.00000
5 -14.0711 2.00000
6 -13.5049 2.00000
7 -12.6947 2.00000
8 -11.6117 2.00000
9 -10.4981 2.00000
10 -9.8417 2.00000
11 -9.3989 2.00000
12 -9.3238 2.00000
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15 -8.4712 2.00000
16 -8.1746 2.00000
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20 -6.8795 2.00000
21 -6.8305 2.00000
22 -6.4310 2.00000
23 -6.2773 2.00047
24 -6.0856 2.02384
25 -5.8712 1.97857
26 -0.0095 0.00000
27 0.1986 0.00000
28 0.4927 0.00000
29 0.6969 0.00000
30 0.7302 0.00000
31 1.0492 0.00000
32 1.2928 0.00000
33 1.4348 0.00000
34 1.5940 0.00000
35 1.7193 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2854 2.00000
2 -24.0245 2.00000
3 -23.6062 2.00000
4 -23.2812 2.00000
5 -14.0701 2.00000
6 -13.5050 2.00000
7 -12.6969 2.00000
8 -11.6115 2.00000
9 -10.4941 2.00000
10 -9.8403 2.00000
11 -9.3998 2.00000
12 -9.3278 2.00000
13 -8.9033 2.00000
14 -8.5105 2.00000
15 -8.4738 2.00000
16 -8.1748 2.00000
17 -7.8682 2.00000
18 -7.5128 2.00000
19 -7.1354 2.00000
20 -6.8795 2.00000
21 -6.8275 2.00000
22 -6.4368 2.00000
23 -6.2752 2.00050
24 -6.0791 2.02613
25 -5.8689 1.97264
26 -0.0180 0.00000
27 0.1818 0.00000
28 0.5867 0.00000
29 0.6532 0.00000
30 0.8531 0.00000
31 1.0817 0.00000
32 1.2033 0.00000
33 1.2945 0.00000
34 1.5586 0.00000
35 1.6381 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2853 2.00000
2 -24.0244 2.00000
3 -23.6062 2.00000
4 -23.2814 2.00000
5 -14.0701 2.00000
6 -13.5048 2.00000
7 -12.6969 2.00000
8 -11.6119 2.00000
9 -10.4944 2.00000
10 -9.8412 2.00000
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14 -8.5095 2.00000
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16 -8.1753 2.00000
17 -7.8680 2.00000
18 -7.5133 2.00000
19 -7.1360 2.00000
20 -6.8761 2.00000
21 -6.8270 2.00000
22 -6.4363 2.00000
23 -6.2748 2.00051
24 -6.0854 2.02393
25 -5.8646 1.96046
26 0.0225 0.00000
27 0.1492 0.00000
28 0.4814 0.00000
29 0.7049 0.00000
30 0.8375 0.00000
31 1.0373 0.00000
32 1.1432 0.00000
33 1.4714 0.00000
34 1.4769 0.00000
35 1.6939 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2855 2.00000
2 -24.0244 2.00000
3 -23.6061 2.00000
4 -23.2813 2.00000
5 -14.0710 2.00000
6 -13.5050 2.00000
7 -12.6948 2.00000
8 -11.6117 2.00000
9 -10.4973 2.00000
10 -9.8413 2.00000
11 -9.4008 2.00000
12 -9.3238 2.00000
13 -8.9039 2.00000
14 -8.5096 2.00000
15 -8.4703 2.00000
16 -8.1744 2.00000
17 -7.8664 2.00000
18 -7.5143 2.00000
19 -7.1371 2.00000
20 -6.8802 2.00000
21 -6.8310 2.00000
22 -6.4319 2.00000
23 -6.2782 2.00046
24 -6.0795 2.02600
25 -5.8753 1.98880
26 0.0052 0.00000
27 0.2903 0.00000
28 0.6013 0.00000
29 0.6538 0.00000
30 0.8577 0.00000
31 0.9697 0.00000
32 1.2139 0.00000
33 1.3086 0.00000
34 1.4966 0.00000
35 1.6034 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2852 2.00000
2 -24.0240 2.00000
3 -23.6058 2.00000
4 -23.2809 2.00000
5 -14.0699 2.00000
6 -13.5047 2.00000
7 -12.6967 2.00000
8 -11.6114 2.00000
9 -10.4933 2.00000
10 -9.8405 2.00000
11 -9.4001 2.00000
12 -9.3274 2.00000
13 -8.9024 2.00000
14 -8.5089 2.00000
15 -8.4734 2.00000
16 -8.1747 2.00000
17 -7.8683 2.00000
18 -7.5124 2.00000
19 -7.1366 2.00000
20 -6.8766 2.00000
21 -6.8266 2.00000
22 -6.4369 2.00000
23 -6.2751 2.00050
24 -6.0789 2.02622
25 -5.8686 1.97172
26 0.0297 0.00000
27 0.2255 0.00000
28 0.5907 0.00000
29 0.6025 0.00000
30 0.9609 0.00000
31 1.1400 0.00000
32 1.1701 0.00000
33 1.3199 0.00000
34 1.5288 0.00000
35 1.5411 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
13.664 -16.741 -0.047 -0.022 0.006 0.059 0.027 -0.007
-16.741 20.541 0.060 0.028 -0.008 -0.076 -0.035 0.010
-0.047 0.060 -10.234 0.012 -0.037 12.639 -0.016 0.050
-0.022 0.028 0.012 -10.233 0.060 -0.016 12.638 -0.081
0.006 -0.008 -0.037 0.060 -10.325 0.050 -0.081 12.761
0.059 -0.076 12.639 -0.016 0.050 -15.527 0.021 -0.067
0.027 -0.035 -0.016 12.638 -0.081 0.021 -15.526 0.109
-0.007 0.010 0.050 -0.081 12.761 -0.067 0.109 -15.692
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.165 0.075 -0.020 0.067 0.030 -0.008
0.575 0.141 0.153 0.071 -0.019 0.031 0.014 -0.004
0.165 0.153 2.277 -0.021 0.073 0.285 -0.016 0.051
0.075 0.071 -0.021 2.290 -0.122 -0.015 0.287 -0.083
-0.020 -0.019 0.073 -0.122 2.462 0.051 -0.083 0.411
0.067 0.031 0.285 -0.015 0.051 0.040 -0.005 0.014
0.030 0.014 -0.016 0.287 -0.083 -0.005 0.042 -0.023
-0.008 -0.004 0.051 -0.083 0.411 0.014 -0.023 0.077
------------------------ 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 -43.54541 1075.23317 -124.05220 -58.94713 -42.90778 -591.25401
Hartree 723.01488 1463.99059 691.26455 -61.90071 -25.82178 -434.73042
E(xc) -204.39203 -203.35242 -204.49817 0.10016 -0.00617 -0.28397
Local -1266.03616 -3081.22429 -1163.33766 130.51747 68.60632 1016.61765
n-local 16.43286 15.31385 15.82874 -0.49555 -0.95015 -0.06224
augment 7.73097 6.00769 8.31549 -0.59506 0.10494 0.26201
Kinetic 757.63810 712.57267 765.78078 -7.01374 1.81323 8.82485
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.6237470 -3.9256901 -3.1654232 1.6654496 0.8386109 -0.6261247
in kB -2.6015306 -6.2896517 -5.0715693 2.6683455 1.3436034 -1.0031628
external PRESSURE = -4.6542505 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
-----------------------------------------------------------------------------------------------
-.346E+02 0.189E+03 0.631E+02 0.370E+02 -.208E+03 -.721E+02 -.250E+01 0.193E+02 0.895E+01 -.260E-04 -.980E-03 0.240E-03
-.557E+02 -.435E+02 0.135E+03 0.480E+02 0.395E+02 -.147E+03 0.789E+01 0.393E+01 0.122E+02 0.609E-03 0.579E-03 0.435E-03
0.197E+02 0.521E+02 -.135E+03 -.695E+01 -.536E+02 0.143E+03 -.127E+02 0.153E+01 -.847E+01 -.824E-04 -.169E-03 0.335E-03
0.101E+03 -.138E+03 0.321E+02 -.123E+03 0.126E+03 -.576E+02 0.221E+02 0.109E+02 0.257E+02 -.490E-03 0.736E-03 -.212E-03
0.118E+03 0.134E+03 -.623E+01 -.121E+03 -.136E+03 0.556E+01 0.240E+01 0.214E+01 0.818E+00 -.249E-03 -.226E-03 0.353E-03
-.166E+03 0.572E+02 0.256E+02 0.170E+03 -.595E+02 -.245E+02 -.367E+01 0.230E+01 -.107E+01 0.866E-03 -.154E-02 0.653E-03
0.775E+02 -.387E+02 -.151E+03 -.802E+02 0.390E+02 0.154E+03 0.260E+01 -.478E+00 -.343E+01 -.534E-04 0.400E-03 -.316E-03
-.313E+02 -.142E+03 0.491E+02 0.300E+02 0.146E+03 -.487E+02 0.106E+01 -.419E+01 -.460E+00 -.167E-03 0.197E-02 0.128E-03
0.119E+02 0.422E+02 -.257E+02 -.121E+02 -.447E+02 0.275E+02 0.193E+00 0.259E+01 -.175E+01 -.389E-04 -.108E-03 0.272E-04
0.446E+02 0.134E+02 0.279E+02 -.471E+02 -.132E+02 -.299E+02 0.243E+01 -.159E+00 0.199E+01 -.676E-04 -.663E-04 0.389E-04
-.339E+02 0.270E+02 0.328E+02 0.355E+02 -.285E+02 -.352E+02 -.157E+01 0.176E+01 0.218E+01 0.106E-03 -.181E-03 -.210E-04
-.430E+02 0.316E+01 -.306E+02 0.448E+02 -.266E+01 0.332E+02 -.187E+01 -.260E+00 -.252E+01 0.131E-03 -.870E-04 0.111E-03
0.491E+02 0.114E+01 -.201E+02 -.524E+02 -.159E+01 0.206E+02 0.317E+01 0.440E+00 -.389E+00 -.519E-04 0.160E-04 0.156E-04
-.111E+02 -.118E+02 -.471E+02 0.126E+02 0.125E+02 0.496E+02 -.147E+01 -.429E+00 -.273E+01 0.794E-06 0.453E-04 0.530E-04
0.281E+02 -.257E+02 0.236E+02 -.311E+02 0.264E+02 -.241E+02 0.299E+01 -.900E+00 0.417E+00 -.648E-05 0.173E-03 0.409E-04
-.228E+02 -.256E+02 0.312E+02 0.246E+02 0.268E+02 -.333E+02 -.161E+01 -.129E+01 0.232E+01 0.954E-05 0.176E-03 -.342E-04
-.238E+02 -.286E+02 -.253E+02 0.248E+02 0.297E+02 0.282E+02 -.737E+00 -.902E+00 -.285E+01 -.407E-04 0.158E-03 0.448E-04
-.411E+02 -.935E+02 -.104E+02 0.469E+02 0.102E+03 0.110E+02 -.499E+01 -.769E+01 -.377E+00 -.283E-03 -.314E-03 -.271E-04
-----------------------------------------------------------------------------------------------
-.137E+02 -.286E+02 -.306E+02 0.355E-13 -.711E-13 -.178E-13 0.137E+02 0.286E+02 0.306E+02 0.166E-03 0.581E-03 0.187E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68661 2.38570 4.74614 -0.087364 -0.076863 0.009043
5.44334 4.75987 3.73991 0.198713 -0.076012 -0.053411
3.33415 3.77847 6.59938 0.019002 -0.045060 -0.062452
2.82084 6.38502 6.04278 -0.798836 -1.200928 0.145516
3.30150 2.45956 5.61670 -0.137260 0.102276 0.139281
5.97173 3.31291 4.31928 -0.014916 0.004484 0.013154
2.70420 5.18699 7.17728 -0.084569 -0.223353 -0.174647
5.29162 6.40733 3.78427 -0.239601 -0.230000 -0.078076
3.21244 1.22498 6.45164 0.040720 0.081814 -0.013080
2.14489 2.53775 4.67891 0.003948 0.027875 0.016601
6.69571 2.52182 3.29483 -0.015322 0.168953 -0.211740
6.85376 3.46609 5.50963 -0.022025 0.242014 0.034098
1.25173 4.98012 7.36527 -0.136876 -0.004560 0.093130
3.41315 5.42929 8.46979 0.011149 0.236678 -0.154771
3.88146 6.83308 3.57132 -0.037017 -0.131474 -0.107900
6.09125 7.02636 2.68449 0.180251 -0.054246 0.176336
5.65720 6.86328 5.15360 0.264455 0.176727 0.004423
3.34527 7.16657 6.10536 0.855550 1.001673 0.224496
-----------------------------------------------------------------------------------
total drift: -0.009882 -0.008791 0.006450
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2535548980 eV
energy without entropy= -90.2720165572 energy(sigma->0) = -90.25970878
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.975 0.005 4.218
2 1.231 2.973 0.004 4.208
3 1.234 2.976 0.004 4.214
4 1.240 2.970 0.010 4.220
5 0.670 0.956 0.307 1.934
6 0.670 0.956 0.306 1.932
7 0.671 0.955 0.299 1.925
8 0.686 0.974 0.202 1.862
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.151 0.001 0.000 0.152
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.152 0.001 0.000 0.152
18 0.161 0.007 0.001 0.168
--------------------------------------------------
tot 9.17 15.75 1.14 26.05
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): 162.727
User time (sec): 161.803
System time (sec): 0.924
Elapsed time (sec): 162.917
Maximum memory used (kb): 887608.
Average memory used (kb): N/A
Minor page faults: 176981
Major page faults: 0
Voluntary context switches: 4332