./iterations/neb0_image08_iter26_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 21:40:35
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 0.471 0.220 0.489- 6 1.64 5 1.65
2 0.553 0.458 0.399- 8 1.63 6 1.65
3 0.330 0.358 0.672- 5 1.62 7 1.65
4 0.366 0.590 0.541- 8 1.67 7 1.68
5 0.334 0.224 0.581- 9 1.49 10 1.50 3 1.62 1 1.65
6 0.601 0.307 0.442- 12 1.49 11 1.49 1 1.64 2 1.65
7 0.294 0.519 0.675- 14 1.47 13 1.47 3 1.65 4 1.68
8 0.505 0.605 0.449- 17 1.46 16 1.48 2 1.63 4 1.67
9 0.337 0.107 0.674- 5 1.49
10 0.217 0.220 0.489- 5 1.50
11 0.662 0.234 0.327- 6 1.49
12 0.699 0.317 0.555- 6 1.49
13 0.147 0.529 0.677- 7 1.47
14 0.344 0.567 0.805- 7 1.47
15 0.331 0.841 0.416- 18 0.74
16 0.497 0.678 0.320- 8 1.48
17 0.603 0.672 0.535- 8 1.46
18 0.318 0.829 0.487- 15 0.74
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)
0.471066230 0.219696930 0.489012290
0.552956230 0.457890090 0.399170550
0.330399300 0.358354430 0.671772050
0.366191720 0.590000000 0.540564400
0.334416110 0.223770670 0.581193660
0.601383970 0.306663930 0.442242490
0.294089090 0.518961600 0.675068780
0.504768770 0.605153730 0.449003170
0.336737000 0.106868930 0.674002520
0.216659450 0.219563140 0.488688270
0.662151520 0.234018280 0.326665090
0.699173160 0.316780780 0.554737670
0.147057490 0.528937800 0.677057110
0.344432460 0.566714520 0.804579010
0.330846460 0.841046040 0.415534740
0.496837990 0.677615720 0.319721970
0.602854500 0.671555120 0.534759900
0.318064680 0.828926250 0.487284320
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)
0.47106623 0.21969693 0.48901229
0.55295623 0.45789009 0.39917055
0.33039930 0.35835443 0.67177205
0.36619172 0.59000000 0.54056440
0.33441611 0.22377067 0.58119366
0.60138397 0.30666393 0.44224249
0.29408909 0.51896160 0.67506878
0.50476877 0.60515373 0.44900317
0.33673700 0.10686893 0.67400252
0.21665945 0.21956314 0.48868827
0.66215152 0.23401828 0.32666509
0.69917316 0.31678078 0.55473767
0.14705749 0.52893780 0.67705711
0.34443246 0.56671452 0.80457901
0.33084646 0.84104604 0.41553474
0.49683799 0.67761572 0.31972197
0.60285450 0.67155512 0.53475990
0.31806468 0.82892625 0.48728432
position of ions in cartesian coordinates (Angst):
4.71066230 2.19696930 4.89012290
5.52956230 4.57890090 3.99170550
3.30399300 3.58354430 6.71772050
3.66191720 5.90000000 5.40564400
3.34416110 2.23770670 5.81193660
6.01383970 3.06663930 4.42242490
2.94089090 5.18961600 6.75068780
5.04768770 6.05153730 4.49003170
3.36737000 1.06868930 6.74002520
2.16659450 2.19563140 4.88688270
6.62151520 2.34018280 3.26665090
6.99173160 3.16780780 5.54737670
1.47057490 5.28937800 6.77057110
3.44432460 5.66714520 8.04579010
3.30846460 8.41046040 4.15534740
4.96837990 6.77615720 3.19721970
6.02854500 6.71555120 5.34759900
3.18064680 8.28926250 4.87284320
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4062 (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) : 0.3750539E+03 (-0.1428081E+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 = 1093.67109312
-Hartree energ DENC = -2885.01872783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14983175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00781923
eigenvalues EBANDS = -266.48090694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.05392733 eV
energy without entropy = 375.04610810 energy(sigma->0) = 375.05132092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3715742E+03 (-0.3580266E+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 = 1093.67109312
-Hartree energ DENC = -2885.01872783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14983175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00467768
eigenvalues EBANDS = -638.05200420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.47968850 eV
energy without entropy = 3.47501083 energy(sigma->0) = 3.47812928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1001231E+03 (-0.9979584E+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 = 1093.67109312
-Hartree energ DENC = -2885.01872783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14983175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01548156
eigenvalues EBANDS = -738.18589355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64339695 eV
energy without entropy = -96.65887852 energy(sigma->0) = -96.64855747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4382318E+01 (-0.4370992E+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 = 1093.67109312
-Hartree energ DENC = -2885.01872783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14983175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01962887
eigenvalues EBANDS = -742.57235860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.02571470 eV
energy without entropy = -101.04534357 energy(sigma->0) = -101.03225766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8468576E-01 (-0.8464263E-01)
number of electron 50.0000239 magnetization
augmentation part 2.7008176 magnetization
Broyden mixing:
rms(total) = 0.22716E+01 rms(broyden)= 0.22707E+01
rms(prec ) = 0.27772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -2885.01872783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14983175
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01921381
eigenvalues EBANDS = -742.65662930
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11040046 eV
energy without entropy = -101.12961427 energy(sigma->0) = -101.11680506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8704060E+01 (-0.3077407E+01)
number of electron 50.0000199 magnetization
augmentation part 2.1326216 magnetization
Broyden mixing:
rms(total) = 0.11923E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.13263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1891
1.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -2987.17427177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.97185269
PAW double counting = 3150.72895745 -3089.11871365
entropy T*S EENTRO = 0.01829406
eigenvalues EBANDS = -637.13870387
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.40634077 eV
energy without entropy = -92.42463483 energy(sigma->0) = -92.41243879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8899854E+00 (-0.1700140E+00)
number of electron 50.0000195 magnetization
augmentation part 2.0458002 magnetization
Broyden mixing:
rms(total) = 0.48033E+00 rms(broyden)= 0.48027E+00
rms(prec ) = 0.58575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
1.1067 1.4398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3013.79575697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.14994452
PAW double counting = 4862.42717198 -4800.94525269
entropy T*S EENTRO = 0.01534240
eigenvalues EBANDS = -611.67404891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.51635536 eV
energy without entropy = -91.53169775 energy(sigma->0) = -91.52146949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3815685E+00 (-0.5604340E-01)
number of electron 50.0000196 magnetization
augmentation part 2.0647437 magnetization
Broyden mixing:
rms(total) = 0.16527E+00 rms(broyden)= 0.16526E+00
rms(prec ) = 0.22563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.1822 1.1112 1.1112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3029.70883055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45362083
PAW double counting = 5620.92057794 -5559.45081816
entropy T*S EENTRO = 0.01409279
eigenvalues EBANDS = -596.66967404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.13478687 eV
energy without entropy = -91.14887966 energy(sigma->0) = -91.13948447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8556748E-01 (-0.1321192E-01)
number of electron 50.0000197 magnetization
augmentation part 2.0666563 magnetization
Broyden mixing:
rms(total) = 0.43590E-01 rms(broyden)= 0.43567E-01
rms(prec ) = 0.88001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5635
2.4215 1.0913 1.0913 1.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3045.70009821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45401971
PAW double counting = 5917.07466852 -5855.65958861
entropy T*S EENTRO = 0.01415115
eigenvalues EBANDS = -581.53861627
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04921939 eV
energy without entropy = -91.06337055 energy(sigma->0) = -91.05393644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1022440E-01 (-0.4144293E-02)
number of electron 50.0000196 magnetization
augmentation part 2.0570691 magnetization
Broyden mixing:
rms(total) = 0.29200E-01 rms(broyden)= 0.29188E-01
rms(prec ) = 0.53907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6630
2.5140 2.5140 0.9572 1.1648 1.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3055.41650507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.83332759
PAW double counting = 5930.62155386 -5869.22018115
entropy T*S EENTRO = 0.01435058
eigenvalues EBANDS = -572.17778511
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.03899499 eV
energy without entropy = -91.05334557 energy(sigma->0) = -91.04377852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4627132E-02 (-0.1239281E-02)
number of electron 50.0000196 magnetization
augmentation part 2.0641008 magnetization
Broyden mixing:
rms(total) = 0.16029E-01 rms(broyden)= 0.16021E-01
rms(prec ) = 0.31040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6170
2.6962 2.1905 1.5554 0.9514 1.1542 1.1542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3057.35681259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75766652
PAW double counting = 5843.57701698 -5782.12768342
entropy T*S EENTRO = 0.01423034
eigenvalues EBANDS = -570.21428428
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04362212 eV
energy without entropy = -91.05785247 energy(sigma->0) = -91.04836557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2462912E-02 (-0.2236428E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0631238 magnetization
Broyden mixing:
rms(total) = 0.98112E-02 rms(broyden)= 0.98105E-02
rms(prec ) = 0.19594E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7871
3.6362 2.4533 2.1734 1.1512 1.1512 0.9425 1.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3060.01582444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85445887
PAW double counting = 5866.03377415 -5804.58575883
entropy T*S EENTRO = 0.01431000
eigenvalues EBANDS = -567.65328909
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.04608504 eV
energy without entropy = -91.06039503 energy(sigma->0) = -91.05085504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.4239396E-02 (-0.1913939E-03)
number of electron 50.0000196 magnetization
augmentation part 2.0610733 magnetization
Broyden mixing:
rms(total) = 0.49965E-02 rms(broyden)= 0.49931E-02
rms(prec ) = 0.95481E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7498
3.8513 2.4960 2.1486 0.9372 1.1421 1.1421 1.1407 1.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.06758740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88376827
PAW double counting = 5868.14216817 -5806.69180980
entropy T*S EENTRO = 0.01437494
eigenvalues EBANDS = -565.63748293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05032443 eV
energy without entropy = -91.06469937 energy(sigma->0) = -91.05511608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.3265806E-02 (-0.7898122E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0624632 magnetization
Broyden mixing:
rms(total) = 0.40522E-02 rms(broyden)= 0.40502E-02
rms(prec ) = 0.66752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9225
5.5205 2.6839 2.2994 1.5877 0.9343 1.0648 1.0648 1.0733 1.0733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.31122143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87123989
PAW double counting = 5865.21050194 -5803.75901708
entropy T*S EENTRO = 0.01428696
eigenvalues EBANDS = -565.38562483
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05359024 eV
energy without entropy = -91.06787720 energy(sigma->0) = -91.05835256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1836142E-02 (-0.3792927E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0611641 magnetization
Broyden mixing:
rms(total) = 0.32106E-02 rms(broyden)= 0.32091E-02
rms(prec ) = 0.46949E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8609
5.8352 2.6904 2.3402 1.8076 1.1099 1.1099 0.9481 0.9481 0.9100 0.9100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.69447358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88095015
PAW double counting = 5871.98333887 -5810.53589952
entropy T*S EENTRO = 0.01432868
eigenvalues EBANDS = -565.00991529
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05542638 eV
energy without entropy = -91.06975506 energy(sigma->0) = -91.06020261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.8115579E-03 (-0.1501173E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0610954 magnetization
Broyden mixing:
rms(total) = 0.14781E-02 rms(broyden)= 0.14767E-02
rms(prec ) = 0.26139E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0021
6.8750 3.1610 2.5408 1.9430 1.2899 1.1728 1.1728 0.9541 0.9541 0.9795
0.9795
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.69508639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87712529
PAW double counting = 5869.87138792 -5808.42286683
entropy T*S EENTRO = 0.01435767
eigenvalues EBANDS = -565.00739992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05623794 eV
energy without entropy = -91.07059561 energy(sigma->0) = -91.06102383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.9627996E-03 (-0.1605046E-04)
number of electron 50.0000196 magnetization
augmentation part 2.0616632 magnetization
Broyden mixing:
rms(total) = 0.17533E-02 rms(broyden)= 0.17527E-02
rms(prec ) = 0.22736E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9511
6.9582 3.3406 2.5281 2.0939 1.5797 0.9448 0.9448 1.1349 1.1349 0.9015
0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.57573827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86945858
PAW double counting = 5867.72461242 -5806.27455413
entropy T*S EENTRO = 0.01436151
eigenvalues EBANDS = -565.12158516
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05720074 eV
energy without entropy = -91.07156225 energy(sigma->0) = -91.06198791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1826919E-03 (-0.1619816E-05)
number of electron 50.0000196 magnetization
augmentation part 2.0615800 magnetization
Broyden mixing:
rms(total) = 0.10350E-02 rms(broyden)= 0.10349E-02
rms(prec ) = 0.13326E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0429
7.3811 4.0306 2.6357 2.4190 1.7783 1.0602 1.0602 1.1097 1.1097 1.0693
1.0693 0.9171 0.9171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.57993818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86951810
PAW double counting = 5867.39030344 -5805.94036404
entropy T*S EENTRO = 0.01435537
eigenvalues EBANDS = -565.11750245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05738343 eV
energy without entropy = -91.07173880 energy(sigma->0) = -91.06216856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1540926E-03 (-0.4845578E-05)
number of electron 50.0000196 magnetization
augmentation part 2.0613148 magnetization
Broyden mixing:
rms(total) = 0.57659E-03 rms(broyden)= 0.57551E-03
rms(prec ) = 0.75350E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.3428 4.1214 2.5024 2.5024 1.8048 1.0674 1.0674 1.0733 1.0733 1.0523
1.0523 0.8987 0.8480 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.58081268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87005651
PAW double counting = 5867.96360507 -5806.51382155
entropy T*S EENTRO = 0.01434555
eigenvalues EBANDS = -565.11715474
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05753752 eV
energy without entropy = -91.07188307 energy(sigma->0) = -91.06231937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1252952E-04 (-0.3686227E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0614030 magnetization
Broyden mixing:
rms(total) = 0.28611E-03 rms(broyden)= 0.28602E-03
rms(prec ) = 0.38951E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9799
7.7070 4.4104 2.5821 2.5821 1.8445 1.0911 1.0911 1.3544 1.1612 1.1612
0.9727 0.9727 0.9036 0.9324 0.9324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.56718476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86940516
PAW double counting = 5867.71831750 -5806.26836914
entropy T*S EENTRO = 0.01434961
eigenvalues EBANDS = -565.13031274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05755005 eV
energy without entropy = -91.07189966 energy(sigma->0) = -91.06233326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 389
total energy-change (2. order) :-0.3266982E-04 (-0.4342241E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0613828 magnetization
Broyden mixing:
rms(total) = 0.10099E-03 rms(broyden)= 0.10075E-03
rms(prec ) = 0.15583E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9784
7.8486 4.7109 2.7763 2.6094 1.8426 1.8426 1.0688 1.0688 1.1392 1.1392
0.9940 0.9940 0.8992 0.8992 0.9108 0.9108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.57476533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87005170
PAW double counting = 5868.06934316 -5806.61963803
entropy T*S EENTRO = 0.01435162
eigenvalues EBANDS = -565.12317017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05758272 eV
energy without entropy = -91.07193435 energy(sigma->0) = -91.06236660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1204731E-04 (-0.1610068E-06)
number of electron 50.0000196 magnetization
augmentation part 2.0613791 magnetization
Broyden mixing:
rms(total) = 0.12390E-03 rms(broyden)= 0.12386E-03
rms(prec ) = 0.16111E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9886
7.9414 5.0037 3.0191 2.3689 2.3689 1.7863 1.0946 1.0946 1.1826 1.1826
0.9741 0.9741 1.0749 1.0749 0.9261 0.9261 0.8127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.57635403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87012821
PAW double counting = 5868.12760810 -5806.67795298
entropy T*S EENTRO = 0.01435250
eigenvalues EBANDS = -565.12162089
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05759477 eV
energy without entropy = -91.07194727 energy(sigma->0) = -91.06237894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.3435590E-05 (-0.4576480E-07)
number of electron 50.0000196 magnetization
augmentation part 2.0613791 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.67109312
-Hartree energ DENC = -3062.57879467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87026735
PAW double counting = 5868.18897328 -5806.73936591
entropy T*S EENTRO = 0.01435144
eigenvalues EBANDS = -565.11927400
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.05759821 eV
energy without entropy = -91.07194964 energy(sigma->0) = -91.06238202
--------------------------------------------------------------------------------------------------------
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 -79.5911 2 -79.6944 3 -79.7172 4 -79.6638 5 -93.0601
6 -93.0902 7 -93.2943 8 -93.1393 9 -39.5730 10 -39.5623
11 -39.6360 12 -39.5858 13 -39.9042 14 -39.8762 15 -40.4663
16 -39.6949 17 -39.7311 18 -40.4909
E-fermi : -5.7058 XC(G=0): -2.5902 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2928 2.00000
2 -23.8301 2.00000
3 -23.6441 2.00000
4 -23.1553 2.00000
5 -14.2578 2.00000
6 -13.0917 2.00000
7 -12.9247 2.00000
8 -10.9752 2.00000
9 -10.3878 2.00000
10 -9.7069 2.00000
11 -9.5101 2.00000
12 -9.2509 2.00000
13 -9.2146 2.00000
14 -8.9526 2.00000
15 -8.6817 2.00000
16 -8.4810 2.00000
17 -8.0906 2.00000
18 -7.6157 2.00000
19 -7.5141 2.00000
20 -7.1277 2.00000
21 -6.8736 2.00000
22 -6.7166 2.00000
23 -6.2289 2.00136
24 -6.1515 2.00714
25 -5.8693 1.98886
26 0.1757 0.00000
27 0.2828 0.00000
28 0.4444 0.00000
29 0.6412 0.00000
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31 1.3070 0.00000
32 1.4075 0.00000
33 1.4875 0.00000
34 1.5430 0.00000
35 1.7739 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2931 2.00000
2 -23.8306 2.00000
3 -23.6445 2.00000
4 -23.1558 2.00000
5 -14.2579 2.00000
6 -13.0919 2.00000
7 -12.9252 2.00000
8 -10.9758 2.00000
9 -10.3863 2.00000
10 -9.7089 2.00000
11 -9.5104 2.00000
12 -9.2516 2.00000
13 -9.2153 2.00000
14 -8.9527 2.00000
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17 -8.0912 2.00000
18 -7.6166 2.00000
19 -7.5151 2.00000
20 -7.1290 2.00000
21 -6.8751 2.00000
22 -6.7178 2.00000
23 -6.2245 2.00151
24 -6.1524 2.00702
25 -5.8761 2.00425
26 0.2371 0.00000
27 0.3587 0.00000
28 0.5282 0.00000
29 0.6128 0.00000
30 0.6678 0.00000
31 0.9577 0.00000
32 1.4441 0.00000
33 1.4753 0.00000
34 1.6866 0.00000
35 1.7310 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2931 2.00000
2 -23.8305 2.00000
3 -23.6447 2.00000
4 -23.1557 2.00000
5 -14.2573 2.00000
6 -13.0921 2.00000
7 -12.9272 2.00000
8 -10.9736 2.00000
9 -10.3677 2.00000
10 -9.6993 2.00000
11 -9.5697 2.00000
12 -9.2541 2.00000
13 -9.2380 2.00000
14 -8.9338 2.00000
15 -8.6189 2.00000
16 -8.4816 2.00000
17 -8.1160 2.00000
18 -7.6065 2.00000
19 -7.5138 2.00000
20 -7.1300 2.00000
21 -6.8720 2.00000
22 -6.7345 2.00000
23 -6.2276 2.00140
24 -6.1589 2.00618
25 -5.8648 1.97749
26 0.2561 0.00000
27 0.3518 0.00000
28 0.4822 0.00000
29 0.5754 0.00000
30 0.9351 0.00000
31 1.1443 0.00000
32 1.2859 0.00000
33 1.3681 0.00000
34 1.5154 0.00000
35 1.7101 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2932 2.00000
2 -23.8306 2.00000
3 -23.6446 2.00000
4 -23.1557 2.00000
5 -14.2580 2.00000
6 -13.0919 2.00000
7 -12.9250 2.00000
8 -10.9758 2.00000
9 -10.3878 2.00000
10 -9.7073 2.00000
11 -9.5106 2.00000
12 -9.2518 2.00000
13 -9.2151 2.00000
14 -8.9532 2.00000
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16 -8.4805 2.00000
17 -8.0917 2.00000
18 -7.6163 2.00000
19 -7.5150 2.00000
20 -7.1289 2.00000
21 -6.8727 2.00000
22 -6.7179 2.00000
23 -6.2300 2.00133
24 -6.1530 2.00693
25 -5.8710 1.99270
26 0.2299 0.00000
27 0.4018 0.00000
28 0.5072 0.00000
29 0.5311 0.00000
30 0.7421 0.00000
31 0.8426 0.00000
32 1.3298 0.00000
33 1.6316 0.00000
34 1.7079 0.00000
35 1.7850 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2931 2.00000
2 -23.8306 2.00000
3 -23.6446 2.00000
4 -23.1557 2.00000
5 -14.2572 2.00000
6 -13.0920 2.00000
7 -12.9274 2.00000
8 -10.9736 2.00000
9 -10.3659 2.00000
10 -9.7004 2.00000
11 -9.5697 2.00000
12 -9.2546 2.00000
13 -9.2378 2.00000
14 -8.9335 2.00000
15 -8.6187 2.00000
16 -8.4816 2.00000
17 -8.1161 2.00000
18 -7.6066 2.00000
19 -7.5139 2.00000
20 -7.1300 2.00000
21 -6.8727 2.00000
22 -6.7346 2.00000
23 -6.2225 2.00158
24 -6.1591 2.00616
25 -5.8711 1.99307
26 0.3371 0.00000
27 0.3812 0.00000
28 0.5618 0.00000
29 0.6285 0.00000
30 0.9076 0.00000
31 1.0046 0.00000
32 1.2530 0.00000
33 1.3792 0.00000
34 1.4609 0.00000
35 1.5236 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2931 2.00000
2 -23.8306 2.00000
3 -23.6447 2.00000
4 -23.1557 2.00000
5 -14.2573 2.00000
6 -13.0919 2.00000
7 -12.9272 2.00000
8 -10.9737 2.00000
9 -10.3674 2.00000
10 -9.6992 2.00000
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13 -9.2388 2.00000
14 -8.9338 2.00000
15 -8.6191 2.00000
16 -8.4805 2.00000
17 -8.1166 2.00000
18 -7.6064 2.00000
19 -7.5138 2.00000
20 -7.1299 2.00000
21 -6.8703 2.00000
22 -6.7346 2.00000
23 -6.2279 2.00139
24 -6.1598 2.00608
25 -5.8657 1.97975
26 0.2584 0.00000
27 0.4115 0.00000
28 0.5930 0.00000
29 0.6125 0.00000
30 0.8706 0.00000
31 1.0026 0.00000
32 1.2383 0.00000
33 1.3593 0.00000
34 1.5150 0.00000
35 1.6017 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2931 2.00000
2 -23.8306 2.00000
3 -23.6444 2.00000
4 -23.1558 2.00000
5 -14.2580 2.00000
6 -13.0919 2.00000
7 -12.9252 2.00000
8 -10.9758 2.00000
9 -10.3860 2.00000
10 -9.7087 2.00000
11 -9.5104 2.00000
12 -9.2521 2.00000
13 -9.2154 2.00000
14 -8.9529 2.00000
15 -8.6819 2.00000
16 -8.4804 2.00000
17 -8.0917 2.00000
18 -7.6164 2.00000
19 -7.5153 2.00000
20 -7.1292 2.00000
21 -6.8736 2.00000
22 -6.7177 2.00000
23 -6.2251 2.00149
24 -6.1528 2.00696
25 -5.8771 2.00616
26 0.2036 0.00000
27 0.3982 0.00000
28 0.5742 0.00000
29 0.6264 0.00000
30 0.8244 0.00000
31 0.9765 0.00000
32 1.2140 0.00000
33 1.4415 0.00000
34 1.5717 0.00000
35 1.7543 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2926 2.00000
2 -23.8302 2.00000
3 -23.6442 2.00000
4 -23.1554 2.00000
5 -14.2571 2.00000
6 -13.0917 2.00000
7 -12.9272 2.00000
8 -10.9731 2.00000
9 -10.3654 2.00000
10 -9.7001 2.00000
11 -9.5694 2.00000
12 -9.2544 2.00000
13 -9.2381 2.00000
14 -8.9331 2.00000
15 -8.6184 2.00000
16 -8.4802 2.00000
17 -8.1164 2.00000
18 -7.6059 2.00000
19 -7.5136 2.00000
20 -7.1296 2.00000
21 -6.8708 2.00000
22 -6.7338 2.00000
23 -6.2226 2.00158
24 -6.1592 2.00615
25 -5.8713 1.99343
26 0.2626 0.00000
27 0.4672 0.00000
28 0.5931 0.00000
29 0.6406 0.00000
30 0.9940 0.00000
31 1.1305 0.00000
32 1.1966 0.00000
33 1.3153 0.00000
34 1.5141 0.00000
35 1.5981 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 -0.044 -0.021 0.001 0.055 0.027 -0.001
-16.741 20.541 0.055 0.027 -0.001 -0.070 -0.034 0.001
-0.044 0.055 -10.228 0.012 -0.038 12.631 -0.017 0.050
-0.021 0.027 0.012 -10.234 0.064 -0.017 12.639 -0.085
0.001 -0.001 -0.038 0.064 -10.323 0.050 -0.085 12.757
0.055 -0.070 12.631 -0.017 0.050 -15.517 0.022 -0.067
0.027 -0.034 -0.017 12.639 -0.085 0.022 -15.528 0.114
-0.001 0.001 0.050 -0.085 12.757 -0.067 0.114 -15.687
total augmentation occupancy for first ion, spin component: 1
3.014 0.575 0.154 0.070 -0.001 0.062 0.029 -0.001
0.575 0.141 0.141 0.068 -0.004 0.028 0.013 -0.001
0.154 0.141 2.272 -0.027 0.075 0.280 -0.017 0.051
0.070 0.068 -0.027 2.298 -0.125 -0.017 0.292 -0.087
-0.001 -0.004 0.075 -0.125 2.457 0.051 -0.087 0.409
0.062 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.029 0.013 -0.017 0.292 -0.087 -0.005 0.043 -0.024
-0.001 -0.001 0.051 -0.087 0.409 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 57.18307 1253.76240 -217.27649 -84.40242 -41.86178 -735.39095
Hartree 774.85815 1703.29249 584.42264 -60.94683 -38.58894 -478.93169
E(xc) -204.66929 -204.08141 -204.71446 -0.10254 -0.10769 -0.64190
Local -1412.94979 -3517.97057 -951.02654 143.33704 79.60113 1191.57209
n-local 14.57615 14.22758 15.13580 0.59405 1.45508 0.01711
augment 7.67550 7.07573 7.78547 0.01419 -0.11310 0.79443
Kinetic 752.65072 735.81566 753.54991 0.68490 0.86056 24.99125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1424429 -0.3450690 -4.5906004 -0.8216198 1.2452644 2.4103217
in kB -5.0347507 -0.5528617 -7.3549558 -1.3163806 1.9951344 3.8617629
external PRESSURE = -4.3141894 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
-----------------------------------------------------------------------------------------------
-.336E+02 0.195E+03 0.625E+02 0.339E+02 -.212E+03 -.712E+02 -.547E+00 0.177E+02 0.880E+01 0.543E-04 0.161E-03 0.136E-03
-.112E+03 -.371E+02 0.171E+03 0.112E+03 0.370E+02 -.190E+03 0.492E+00 -.534E+00 0.190E+02 0.253E-04 -.434E-04 -.813E-04
0.660E+02 0.563E+02 -.188E+03 -.598E+02 -.599E+02 0.207E+03 -.620E+01 0.400E+01 -.177E+02 -.912E-04 -.264E-04 -.850E-04
0.981E+02 -.155E+03 0.120E+02 -.110E+03 0.164E+03 -.192E+02 0.119E+02 -.944E+01 0.771E+01 -.897E-04 0.276E-03 0.532E-04
0.116E+03 0.146E+03 -.191E+02 -.118E+03 -.147E+03 0.195E+02 0.252E+01 0.102E+01 -.716E+00 -.111E-03 -.370E-05 0.116E-03
-.174E+03 0.738E+02 0.423E+02 0.177E+03 -.752E+02 -.414E+02 -.264E+01 0.134E+01 -.891E+00 0.655E-04 0.162E-03 -.674E-04
0.108E+03 -.946E+02 -.127E+03 -.110E+03 0.940E+02 0.132E+03 0.303E+01 0.439E+00 -.529E+01 0.175E-03 0.168E-03 -.249E-03
-.732E+02 -.155E+03 0.557E+02 0.777E+02 0.157E+03 -.567E+02 -.500E+01 -.229E+01 0.112E+01 -.299E-03 -.783E-04 0.171E-03
0.897E+01 0.409E+02 -.313E+02 -.892E+01 -.433E+02 0.332E+02 -.558E-01 0.247E+01 -.197E+01 -.153E-04 -.542E-05 -.718E-05
0.459E+02 0.165E+02 0.257E+02 -.483E+02 -.166E+02 -.275E+02 0.243E+01 0.100E+00 0.193E+01 0.899E-05 -.103E-05 0.330E-04
-.311E+02 0.257E+02 0.377E+02 0.323E+02 -.271E+02 -.401E+02 -.128E+01 0.157E+01 0.242E+01 0.483E-05 0.174E-05 -.103E-04
-.460E+02 0.644E+01 -.284E+02 0.480E+02 -.622E+01 0.308E+02 -.205E+01 -.193E+00 -.235E+01 -.305E-05 0.103E-04 -.603E-05
0.512E+02 -.120E+02 -.129E+02 -.547E+02 0.125E+02 0.127E+02 0.326E+01 -.152E+00 -.129E+00 0.236E-04 -.277E-05 0.151E-04
-.420E+01 -.222E+02 -.495E+02 0.561E+01 0.236E+02 0.526E+02 -.108E+01 -.999E+00 -.295E+01 0.309E-05 0.129E-04 -.191E-04
0.736E+01 -.169E+02 0.311E+02 -.645E+01 0.180E+02 -.366E+02 -.874E+00 -.854E+00 0.509E+01 0.230E-04 -.104E-04 0.687E-04
-.471E+01 -.315E+02 0.438E+02 0.416E+01 0.332E+02 -.465E+02 0.441E-01 -.151E+01 0.284E+01 0.485E-05 0.705E-05 0.121E-04
-.400E+02 -.329E+02 -.200E+02 0.426E+02 0.346E+02 0.223E+02 -.220E+01 -.153E+01 -.193E+01 -.582E-04 -.865E-05 -.730E-05
0.160E+02 -.149E+02 -.143E+02 -.170E+02 0.141E+02 0.198E+02 0.939E+00 0.887E+00 -.509E+01 0.401E-04 -.109E-04 -.147E-04
-----------------------------------------------------------------------------------------------
-.273E+01 -.120E+02 -.983E+01 0.959E-13 0.693E-13 -.604E-13 0.272E+01 0.120E+02 0.984E+01 -.239E-03 0.608E-03 0.575E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71066 2.19697 4.89012 -0.243925 -0.187626 0.165971
5.52956 4.57890 3.99171 0.398550 -0.610244 -0.072107
3.30399 3.58354 6.71772 -0.029201 0.392702 0.334488
3.66192 5.90000 5.40564 -0.334716 -0.169332 0.526269
3.34416 2.23771 5.81194 0.058621 -0.631319 -0.381821
6.01384 3.06664 4.42242 0.128777 -0.075145 -0.013346
2.94089 5.18962 6.75069 0.640669 -0.247658 -0.888325
5.04769 6.05154 4.49003 -0.507668 -0.038115 0.172185
3.36737 1.06869 6.74003 -0.006305 0.073261 -0.098201
2.16659 2.19563 4.88688 0.087877 -0.001822 0.092952
6.62152 2.34018 3.26665 -0.090738 0.226755 0.034529
6.99173 3.16781 5.54738 -0.028275 0.030673 -0.014749
1.47057 5.28938 6.77057 -0.224687 0.291546 -0.370859
3.44432 5.66715 8.04579 0.320514 0.359039 0.104073
3.30846 8.41046 4.15535 0.035220 0.221711 -0.422660
4.96838 6.77616 3.19722 -0.504688 0.191043 0.133163
6.02854 6.71555 5.34760 0.411873 0.136180 0.326834
3.18065 8.28926 4.87284 -0.111897 0.038350 0.371605
-----------------------------------------------------------------------------------
total drift: -0.004238 -0.005252 0.007986
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.0575982056 eV
energy without entropy= -91.0719496425 energy(sigma->0) = -91.06238202
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.217
2 1.237 2.980 0.005 4.222
3 1.237 2.982 0.005 4.224
4 1.233 2.953 0.004 4.190
5 0.672 0.961 0.312 1.945
6 0.671 0.958 0.308 1.936
7 0.672 0.945 0.290 1.907
8 0.673 0.958 0.306 1.937
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.151 0.001 0.000 0.152
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.154
14 0.154 0.001 0.000 0.155
15 0.160 0.001 0.000 0.161
16 0.152 0.001 0.000 0.153
17 0.156 0.001 0.000 0.156
18 0.159 0.001 0.000 0.161
--------------------------------------------------
tot 9.17 15.72 1.24 26.13
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): 162.344
User time (sec): 161.028
System time (sec): 1.316
Elapsed time (sec): 162.687
Maximum memory used (kb): 897368.
Average memory used (kb): N/A
Minor page faults: 151466
Major page faults: 0
Voluntary context switches: 4994