iterations/neb0_image06_iter46_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 22:37:08
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.470 0.222 0.483- 5 1.64 6 1.64
2 0.538 0.468 0.405- 6 1.62 8 1.63
3 0.334 0.359 0.667- 5 1.62 7 1.65
4 0.366 0.593 0.556- 7 1.65 8 1.72
5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.62 1 1.64
6 0.594 0.321 0.442- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.684- 14 1.49 13 1.51 3 1.65 4 1.65
8 0.499 0.620 0.451- 17 1.47 16 1.52 2 1.63 4 1.72
9 0.330 0.113 0.661- 5 1.47
10 0.215 0.234 0.480- 5 1.48
11 0.660 0.257 0.326- 6 1.48
12 0.691 0.334 0.553- 6 1.48
13 0.144 0.535 0.686- 7 1.51
14 0.346 0.570 0.814- 7 1.49
15 0.363 0.787 0.425- 18 0.76
16 0.508 0.683 0.312- 8 1.52
17 0.597 0.687 0.538- 8 1.47
18 0.331 0.742 0.477- 15 0.76
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)
0.469599390 0.222471390 0.482595290
0.537567250 0.468285860 0.404894880
0.333674930 0.359158080 0.667058690
0.365633290 0.593456420 0.556168740
0.332005530 0.228867970 0.570708960
0.594190020 0.321418450 0.441766210
0.294224990 0.518235890 0.684307060
0.498969930 0.620036800 0.450911590
0.329607100 0.112718290 0.660999290
0.214685410 0.234310920 0.480187930
0.659873250 0.256759330 0.325946370
0.691149940 0.333815640 0.553119100
0.144468580 0.534509400 0.685958090
0.346180190 0.569580940 0.814441620
0.362910640 0.786801100 0.424738770
0.507531730 0.683016350 0.312376350
0.597285990 0.686998430 0.537692010
0.330527940 0.742076700 0.477187010
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)
0.46959939 0.22247139 0.48259529
0.53756725 0.46828586 0.40489488
0.33367493 0.35915808 0.66705869
0.36563329 0.59345642 0.55616874
0.33200553 0.22886797 0.57070896
0.59419002 0.32141845 0.44176621
0.29422499 0.51823589 0.68430706
0.49896993 0.62003680 0.45091159
0.32960710 0.11271829 0.66099929
0.21468541 0.23431092 0.48018793
0.65987325 0.25675933 0.32594637
0.69114994 0.33381564 0.55311910
0.14446858 0.53450940 0.68595809
0.34618019 0.56958094 0.81444162
0.36291064 0.78680110 0.42473877
0.50753173 0.68301635 0.31237635
0.59728599 0.68699843 0.53769201
0.33052794 0.74207670 0.47718701
position of ions in cartesian coordinates (Angst):
4.69599390 2.22471390 4.82595290
5.37567250 4.68285860 4.04894880
3.33674930 3.59158080 6.67058690
3.65633290 5.93456420 5.56168740
3.32005530 2.28867970 5.70708960
5.94190020 3.21418450 4.41766210
2.94224990 5.18235890 6.84307060
4.98969930 6.20036800 4.50911590
3.29607100 1.12718290 6.60999290
2.14685410 2.34310920 4.80187930
6.59873250 2.56759330 3.25946370
6.91149940 3.33815640 5.53119100
1.44468580 5.34509400 6.85958090
3.46180190 5.69580940 8.14441620
3.62910640 7.86801100 4.24738770
5.07531730 6.83016350 3.12376350
5.97285990 6.86998430 5.37692010
3.30527940 7.42076700 4.77187010
--------------------------------------------------------------------------------------------------------
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 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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 1337
Maximum index for augmentation-charges 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3768113E+03 (-0.1432177E+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 = 1167.04937954
-Hartree energ DENC = -2954.92702789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.71462268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00387192
eigenvalues EBANDS = -268.74659556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.81132484 eV
energy without entropy = 376.81519676 energy(sigma->0) = 376.81261548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3719495E+03 (-0.3587380E+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 = 1167.04937954
-Hartree energ DENC = -2954.92702789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.71462268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00205088
eigenvalues EBANDS = -640.70198481
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.86185839 eV
energy without entropy = 4.85980751 energy(sigma->0) = 4.86117477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1005446E+03 (-0.1002161E+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 = 1167.04937954
-Hartree energ DENC = -2954.92702789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.71462268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01894005
eigenvalues EBANDS = -741.26343361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.68270124 eV
energy without entropy = -95.70164128 energy(sigma->0) = -95.68901458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4419543E+01 (-0.4408743E+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 = 1167.04937954
-Hartree energ DENC = -2954.92702789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.71462268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02246163
eigenvalues EBANDS = -745.68649831
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.10224437 eV
energy without entropy = -100.12470599 energy(sigma->0) = -100.10973157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8728949E-01 (-0.8726023E-01)
number of electron 49.9999911 magnetization
augmentation part 2.7079638 magnetization
Broyden mixing:
rms(total) = 0.22800E+01 rms(broyden)= 0.22791E+01
rms(prec ) = 0.27835E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -2954.92702789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.71462268
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02196588
eigenvalues EBANDS = -745.77329206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18953386 eV
energy without entropy = -100.21149974 energy(sigma->0) = -100.19685582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8713791E+01 (-0.3063606E+01)
number of electron 49.9999924 magnetization
augmentation part 2.1426614 magnetization
Broyden mixing:
rms(total) = 0.11881E+01 rms(broyden)= 0.11877E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1967
1.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3058.03619851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.45435630
PAW double counting = 3163.46179484 -3101.85868745
entropy T*S EENTRO = 0.03078866
eigenvalues EBANDS = -639.21232783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47574326 eV
energy without entropy = -91.50653192 energy(sigma->0) = -91.48600615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8749507E+00 (-0.1726182E+00)
number of electron 49.9999925 magnetization
augmentation part 2.0538036 magnetization
Broyden mixing:
rms(total) = 0.48134E+00 rms(broyden)= 0.48125E+00
rms(prec ) = 0.58656E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2751
1.1029 1.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3085.70603086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.62420099
PAW double counting = 4890.10216536 -4828.63396503
entropy T*S EENTRO = 0.03213634
eigenvalues EBANDS = -612.70383011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60079257 eV
energy without entropy = -90.63292890 energy(sigma->0) = -90.61150468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3856179E+00 (-0.5096846E-01)
number of electron 49.9999925 magnetization
augmentation part 2.0705476 magnetization
Broyden mixing:
rms(total) = 0.16918E+00 rms(broyden)= 0.16916E+00
rms(prec ) = 0.23052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4605
2.1704 1.1056 1.1056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3102.38918092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90668427
PAW double counting = 5656.05827642 -5594.60056955
entropy T*S EENTRO = 0.03142731
eigenvalues EBANDS = -596.90634289
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21517463 eV
energy without entropy = -90.24660193 energy(sigma->0) = -90.22565039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9031657E-01 (-0.1448403E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0747832 magnetization
Broyden mixing:
rms(total) = 0.46992E-01 rms(broyden)= 0.46967E-01
rms(prec ) = 0.91691E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4339
2.2617 1.0734 1.2003 1.2003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3118.50811933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88473373
PAW double counting = 5968.51289618 -5907.10596646
entropy T*S EENTRO = 0.03030266
eigenvalues EBANDS = -581.62323558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12485806 eV
energy without entropy = -90.15516072 energy(sigma->0) = -90.13495895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.9729625E-02 (-0.2509236E-02)
number of electron 49.9999926 magnetization
augmentation part 2.0660850 magnetization
Broyden mixing:
rms(total) = 0.29643E-01 rms(broyden)= 0.29626E-01
rms(prec ) = 0.60677E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.1280 2.1280 1.0811 1.0811 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3125.54860438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.15821462
PAW double counting = 5972.68791990 -5911.29044752
entropy T*S EENTRO = 0.03031935
eigenvalues EBANDS = -574.83706115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11512844 eV
energy without entropy = -90.14544779 energy(sigma->0) = -90.12523489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1065769E-02 (-0.8811330E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0656081 magnetization
Broyden mixing:
rms(total) = 0.17037E-01 rms(broyden)= 0.17033E-01
rms(prec ) = 0.40100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4836
2.4526 2.3633 0.9625 0.9625 1.0803 1.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3129.20247227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.23325893
PAW double counting = 5930.50499464 -5869.08503023
entropy T*S EENTRO = 0.03004757
eigenvalues EBANDS = -571.28152358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11619420 eV
energy without entropy = -90.14624177 energy(sigma->0) = -90.12621006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 587
total energy-change (2. order) :-0.2588051E-02 (-0.3615941E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0688184 magnetization
Broyden mixing:
rms(total) = 0.10646E-01 rms(broyden)= 0.10641E-01
rms(prec ) = 0.25456E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
2.8359 2.6096 1.4820 1.0525 1.0525 0.9625 0.9625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3131.89803814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.28152239
PAW double counting = 5905.55585885 -5844.11739744
entropy T*S EENTRO = 0.02984299
eigenvalues EBANDS = -568.65510164
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11878226 eV
energy without entropy = -90.14862525 energy(sigma->0) = -90.12872992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.4354223E-02 (-0.1534594E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0702242 magnetization
Broyden mixing:
rms(total) = 0.93492E-02 rms(broyden)= 0.93460E-02
rms(prec ) = 0.15936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6873
3.7481 2.4201 2.2892 0.9521 1.0812 1.0812 0.9634 0.9634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3134.08257317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.30004408
PAW double counting = 5891.02423275 -5829.57535914
entropy T*S EENTRO = 0.02969880
eigenvalues EBANDS = -566.50371053
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12313648 eV
energy without entropy = -90.15283528 energy(sigma->0) = -90.13303608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3786674E-02 (-0.1297073E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0679222 magnetization
Broyden mixing:
rms(total) = 0.37513E-02 rms(broyden)= 0.37477E-02
rms(prec ) = 0.73859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7525
4.6909 2.5467 2.1619 1.3930 1.0940 1.0940 0.9083 0.9419 0.9419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.75528704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34271415
PAW double counting = 5910.72013174 -5849.27802508
entropy T*S EENTRO = 0.02952913
eigenvalues EBANDS = -564.87051678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12692315 eV
energy without entropy = -90.15645228 energy(sigma->0) = -90.13676619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2704036E-02 (-0.3439529E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0675140 magnetization
Broyden mixing:
rms(total) = 0.33893E-02 rms(broyden)= 0.33883E-02
rms(prec ) = 0.53688E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8477
5.7244 2.7051 2.3709 1.7267 1.0644 1.0644 0.9539 0.9539 0.9568 0.9568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.88532172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.32961108
PAW double counting = 5909.13597986 -5847.69387444
entropy T*S EENTRO = 0.02951568
eigenvalues EBANDS = -564.73006838
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12962719 eV
energy without entropy = -90.15914287 energy(sigma->0) = -90.13946575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1582939E-02 (-0.1185910E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0679401 magnetization
Broyden mixing:
rms(total) = 0.17569E-02 rms(broyden)= 0.17566E-02
rms(prec ) = 0.28716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
6.3839 2.9699 2.4706 1.9073 1.3002 1.1298 1.1298 0.9328 0.9328 0.9429
0.8769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.92416495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.32376113
PAW double counting = 5908.89631770 -5847.45292439
entropy T*S EENTRO = 0.02950365
eigenvalues EBANDS = -564.68823401
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13121013 eV
energy without entropy = -90.16071378 energy(sigma->0) = -90.14104468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.1008568E-02 (-0.1868581E-04)
number of electron 49.9999926 magnetization
augmentation part 2.0687506 magnetization
Broyden mixing:
rms(total) = 0.16495E-02 rms(broyden)= 0.16481E-02
rms(prec ) = 0.22772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9085
6.9407 3.2553 2.4474 2.1642 1.2970 1.0133 1.0133 1.0538 1.0538 0.8847
0.8893 0.8893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.83639410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31686272
PAW double counting = 5905.93127636 -5844.48602789
entropy T*S EENTRO = 0.02948415
eigenvalues EBANDS = -564.77195068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13221870 eV
energy without entropy = -90.16170285 energy(sigma->0) = -90.14204675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2443903E-03 (-0.1436025E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0686612 magnetization
Broyden mixing:
rms(total) = 0.11232E-02 rms(broyden)= 0.11232E-02
rms(prec ) = 0.14907E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9669
7.3312 3.5879 2.5570 2.3948 1.5871 1.1565 1.1565 0.9180 0.9180 0.9368
0.9368 1.0446 1.0446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.84432045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31704297
PAW double counting = 5905.77721575 -5844.33225828
entropy T*S EENTRO = 0.02948552
eigenvalues EBANDS = -564.76415934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13246309 eV
energy without entropy = -90.16194861 energy(sigma->0) = -90.14229159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 619
total energy-change (2. order) :-0.1998718E-03 (-0.5253897E-05)
number of electron 49.9999926 magnetization
augmentation part 2.0681968 magnetization
Broyden mixing:
rms(total) = 0.61719E-03 rms(broyden)= 0.61613E-03
rms(prec ) = 0.81660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9454
7.3107 4.0343 2.5440 2.5440 1.7618 1.0782 1.0782 1.0892 1.0892 0.9335
0.9335 1.0069 1.0069 0.8260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.86675802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31872155
PAW double counting = 5906.54846723 -5845.10401242
entropy T*S EENTRO = 0.02948565
eigenvalues EBANDS = -564.74309768
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13266296 eV
energy without entropy = -90.16214860 energy(sigma->0) = -90.14249151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.4056392E-04 (-0.4443578E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0682594 magnetization
Broyden mixing:
rms(total) = 0.22042E-03 rms(broyden)= 0.22029E-03
rms(prec ) = 0.31533E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9932
7.7792 4.5182 2.6797 2.4996 1.9685 1.1390 1.1390 1.3566 1.1005 1.1005
0.9334 0.9334 0.9329 0.9329 0.8842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.84235047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31764462
PAW double counting = 5906.34045519 -5844.89581064
entropy T*S EENTRO = 0.02947928
eigenvalues EBANDS = -564.76665223
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13270352 eV
energy without entropy = -90.16218280 energy(sigma->0) = -90.14252995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 406
total energy-change (2. order) :-0.3282007E-04 (-0.5979954E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0682714 magnetization
Broyden mixing:
rms(total) = 0.20859E-03 rms(broyden)= 0.20834E-03
rms(prec ) = 0.27672E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9720
7.7869 4.8057 2.6804 2.6804 2.1510 1.6408 1.0538 1.0538 1.0997 1.0997
0.9335 0.9335 0.9648 0.9648 0.8516 0.8516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.84730527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31806164
PAW double counting = 5906.75938675 -5845.31490771
entropy T*S EENTRO = 0.02947394
eigenvalues EBANDS = -564.76197641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13273634 eV
energy without entropy = -90.16221028 energy(sigma->0) = -90.14256099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1100013E-04 (-0.1112310E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0682808 magnetization
Broyden mixing:
rms(total) = 0.14260E-03 rms(broyden)= 0.14258E-03
rms(prec ) = 0.18237E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9467
7.8766 4.8923 2.8706 2.4999 2.1365 1.6710 1.1372 1.1372 1.1430 1.1430
0.9286 0.9286 1.0017 1.0017 0.8783 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.84863573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31807748
PAW double counting = 5906.78532433 -5845.34089479
entropy T*S EENTRO = 0.02947629
eigenvalues EBANDS = -564.76062565
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13274734 eV
energy without entropy = -90.16222363 energy(sigma->0) = -90.14257277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.3996917E-05 (-0.1169306E-06)
number of electron 49.9999926 magnetization
augmentation part 2.0682808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1167.04937954
-Hartree energ DENC = -3135.85167241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.31823463
PAW double counting = 5906.76027312 -5845.31589263
entropy T*S EENTRO = 0.02947850
eigenvalues EBANDS = -564.75770328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13275134 eV
energy without entropy = -90.16222984 energy(sigma->0) = -90.14257750
--------------------------------------------------------------------------------------------------------
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 -79.5835 2 -79.7525 3 -79.5309 4 -79.5155 5 -92.8931
6 -93.0185 7 -93.1674 8 -93.4809 9 -39.4841 10 -39.5887
11 -39.6544 12 -39.6834 13 -39.6520 14 -39.6735 15 -40.6256
16 -39.6392 17 -39.8786 18 -41.1370
E-fermi : -5.7084 XC(G=0): -2.5651 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3321 2.00000
2 -23.7982 2.00000
3 -23.6527 2.00000
4 -23.0883 2.00000
5 -14.3701 2.00000
6 -13.0773 2.00000
7 -13.0538 2.00000
8 -11.2566 2.00000
9 -10.6801 2.00000
10 -10.1287 2.00000
11 -9.5511 2.00000
12 -9.2568 2.00000
13 -9.1960 2.00000
14 -9.0137 2.00000
15 -8.4525 2.00000
16 -8.3499 2.00000
17 -8.0027 2.00000
18 -7.4577 2.00000
19 -7.3706 2.00000
20 -7.0420 2.00000
21 -6.8803 2.00000
22 -6.4520 2.00000
23 -6.1245 2.01223
24 -5.9242 2.06297
25 -5.8484 1.91964
26 -0.0173 0.00000
27 0.2457 0.00000
28 0.4740 0.00000
29 0.6758 0.00000
30 0.7615 0.00000
31 1.2873 0.00000
32 1.3994 0.00000
33 1.5482 0.00000
34 1.6389 0.00000
35 1.6904 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.7987 2.00000
3 -23.6532 2.00000
4 -23.0889 2.00000
5 -14.3703 2.00000
6 -13.0775 2.00000
7 -13.0543 2.00000
8 -11.2571 2.00000
9 -10.6802 2.00000
10 -10.1284 2.00000
11 -9.5519 2.00000
12 -9.2579 2.00000
13 -9.1964 2.00000
14 -9.0137 2.00000
15 -8.4530 2.00000
16 -8.3505 2.00000
17 -8.0031 2.00000
18 -7.4585 2.00000
19 -7.3715 2.00000
20 -7.0436 2.00000
21 -6.8815 2.00000
22 -6.4524 2.00000
23 -6.1228 2.01259
24 -5.9247 2.06330
25 -5.8533 1.93620
26 0.1362 0.00000
27 0.2736 0.00000
28 0.4807 0.00000
29 0.6352 0.00000
30 0.7139 0.00000
31 1.0268 0.00000
32 1.3696 0.00000
33 1.5096 0.00000
34 1.5869 0.00000
35 1.7313 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7988 2.00000
3 -23.6534 2.00000
4 -23.0887 2.00000
5 -14.3691 2.00000
6 -13.0791 2.00000
7 -13.0563 2.00000
8 -11.2498 2.00000
9 -10.6770 2.00000
10 -10.1360 2.00000
11 -9.5587 2.00000
12 -9.2616 2.00000
13 -9.1980 2.00000
14 -9.0149 2.00000
15 -8.4533 2.00000
16 -8.3302 2.00000
17 -8.0124 2.00000
18 -7.4485 2.00000
19 -7.3676 2.00000
20 -7.0447 2.00000
21 -6.8779 2.00000
22 -6.4595 2.00000
23 -6.1233 2.01248
24 -5.9436 2.07013
25 -5.8434 1.90174
26 0.0745 0.00000
27 0.3581 0.00000
28 0.4042 0.00000
29 0.6182 0.00000
30 0.9828 0.00000
31 1.1795 0.00000
32 1.2956 0.00000
33 1.3590 0.00000
34 1.5704 0.00000
35 1.7190 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3324 2.00000
2 -23.7988 2.00000
3 -23.6533 2.00000
4 -23.0887 2.00000
5 -14.3703 2.00000
6 -13.0776 2.00000
7 -13.0541 2.00000
8 -11.2570 2.00000
9 -10.6805 2.00000
10 -10.1291 2.00000
11 -9.5514 2.00000
12 -9.2575 2.00000
13 -9.1972 2.00000
14 -9.0141 2.00000
15 -8.4518 2.00000
16 -8.3505 2.00000
17 -8.0041 2.00000
18 -7.4584 2.00000
19 -7.3716 2.00000
20 -7.0429 2.00000
21 -6.8791 2.00000
22 -6.4530 2.00000
23 -6.1267 2.01177
24 -5.9246 2.06324
25 -5.8505 1.92678
26 0.1542 0.00000
27 0.2258 0.00000
28 0.4651 0.00000
29 0.6149 0.00000
30 0.8236 0.00000
31 0.8892 0.00000
32 1.4257 0.00000
33 1.5694 0.00000
34 1.6916 0.00000
35 1.7446 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.7987 2.00000
3 -23.6532 2.00000
4 -23.0888 2.00000
5 -14.3691 2.00000
6 -13.0791 2.00000
7 -13.0565 2.00000
8 -11.2499 2.00000
9 -10.6764 2.00000
10 -10.1354 2.00000
11 -9.5592 2.00000
12 -9.2621 2.00000
13 -9.1980 2.00000
14 -9.0144 2.00000
15 -8.4533 2.00000
16 -8.3302 2.00000
17 -8.0123 2.00000
18 -7.4487 2.00000
19 -7.3676 2.00000
20 -7.0454 2.00000
21 -6.8785 2.00000
22 -6.4590 2.00000
23 -6.1210 2.01299
24 -5.9430 2.07002
25 -5.8477 1.91723
26 0.2439 0.00000
27 0.3353 0.00000
28 0.4924 0.00000
29 0.6722 0.00000
30 0.8289 0.00000
31 0.9400 0.00000
32 1.2808 0.00000
33 1.4282 0.00000
34 1.4723 0.00000
35 1.5965 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3323 2.00000
2 -23.7987 2.00000
3 -23.6534 2.00000
4 -23.0887 2.00000
5 -14.3692 2.00000
6 -13.0791 2.00000
7 -13.0563 2.00000
8 -11.2498 2.00000
9 -10.6767 2.00000
10 -10.1361 2.00000
11 -9.5585 2.00000
12 -9.2616 2.00000
13 -9.1989 2.00000
14 -9.0149 2.00000
15 -8.4521 2.00000
16 -8.3301 2.00000
17 -8.0133 2.00000
18 -7.4484 2.00000
19 -7.3677 2.00000
20 -7.0446 2.00000
21 -6.8760 2.00000
22 -6.4594 2.00000
23 -6.1247 2.01218
24 -5.9431 2.07004
25 -5.8447 1.90651
26 0.2164 0.00000
27 0.2682 0.00000
28 0.5373 0.00000
29 0.6255 0.00000
30 0.9246 0.00000
31 0.9923 0.00000
32 1.2142 0.00000
33 1.4035 0.00000
34 1.5241 0.00000
35 1.6676 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3325 2.00000
2 -23.7987 2.00000
3 -23.6532 2.00000
4 -23.0888 2.00000
5 -14.3703 2.00000
6 -13.0776 2.00000
7 -13.0542 2.00000
8 -11.2571 2.00000
9 -10.6799 2.00000
10 -10.1283 2.00000
11 -9.5519 2.00000
12 -9.2581 2.00000
13 -9.1972 2.00000
14 -9.0136 2.00000
15 -8.4517 2.00000
16 -8.3506 2.00000
17 -8.0041 2.00000
18 -7.4586 2.00000
19 -7.3716 2.00000
20 -7.0433 2.00000
21 -6.8798 2.00000
22 -6.4526 2.00000
23 -6.1241 2.01231
24 -5.9241 2.06295
25 -5.8547 1.94062
26 0.1530 0.00000
27 0.3377 0.00000
28 0.5358 0.00000
29 0.6465 0.00000
30 0.7984 0.00000
31 0.9788 0.00000
32 1.2750 0.00000
33 1.4112 0.00000
34 1.5630 0.00000
35 1.5970 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3320 2.00000
2 -23.7984 2.00000
3 -23.6530 2.00000
4 -23.0884 2.00000
5 -14.3690 2.00000
6 -13.0788 2.00000
7 -13.0562 2.00000
8 -11.2494 2.00000
9 -10.6759 2.00000
10 -10.1351 2.00000
11 -9.5588 2.00000
12 -9.2619 2.00000
13 -9.1986 2.00000
14 -9.0139 2.00000
15 -8.4518 2.00000
16 -8.3300 2.00000
17 -8.0127 2.00000
18 -7.4480 2.00000
19 -7.3671 2.00000
20 -7.0446 2.00000
21 -6.8763 2.00000
22 -6.4586 2.00000
23 -6.1220 2.01276
24 -5.9417 2.06977
25 -5.8484 1.91954
26 0.2410 0.00000
27 0.3787 0.00000
28 0.5656 0.00000
29 0.6627 0.00000
30 0.9356 0.00000
31 1.0238 0.00000
32 1.2396 0.00000
33 1.2545 0.00000
34 1.4663 0.00000
35 1.6018 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
13.660 -16.736 -0.049 -0.023 0.007 0.062 0.029 -0.009
-16.736 20.535 0.063 0.029 -0.009 -0.079 -0.037 0.012
-0.049 0.063 -10.233 0.012 -0.039 12.638 -0.016 0.053
-0.023 0.029 0.012 -10.229 0.058 -0.016 12.632 -0.078
0.007 -0.009 -0.039 0.058 -10.319 0.053 -0.078 12.753
0.062 -0.079 12.638 -0.016 0.053 -15.526 0.021 -0.071
0.029 -0.037 -0.016 12.632 -0.078 0.021 -15.518 0.104
-0.009 0.012 0.053 -0.078 12.753 -0.071 0.104 -15.681
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.174 0.080 -0.027 0.070 0.032 -0.011
0.575 0.142 0.160 0.074 -0.023 0.032 0.015 -0.005
0.174 0.160 2.287 -0.023 0.076 0.291 -0.016 0.054
0.080 0.074 -0.023 2.292 -0.124 -0.016 0.287 -0.081
-0.027 -0.023 0.076 -0.124 2.452 0.054 -0.081 0.407
0.070 0.032 0.291 -0.016 0.054 0.042 -0.005 0.015
0.032 0.015 -0.016 0.287 -0.081 -0.005 0.042 -0.023
-0.011 -0.005 0.054 -0.081 0.407 0.015 -0.023 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 21.69939 1312.15043 -166.80257 -67.99645 -42.48839 -741.04440
Hartree 756.32644 1737.79999 641.72150 -51.64400 -35.74296 -488.04648
E(xc) -204.94145 -204.20618 -205.17905 -0.15348 -0.21572 -0.64528
Local -1357.72590 -3606.79767 -1063.80177 118.65798 76.36335 1208.06878
n-local 13.36870 13.75520 15.98237 1.08561 1.92636 -0.27894
augment 7.78145 7.09771 7.78028 -0.12138 -0.21106 0.74691
Kinetic 752.87879 736.16296 758.98888 -1.74712 -0.21321 23.34125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0795182 3.4954899 -3.7773070 -1.9188438 -0.5816313 2.1418547
in kB -4.9339343 5.6003947 -6.0519157 -3.0743280 -0.9318765 3.4316310
external PRESSURE = -1.7951518 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
-----------------------------------------------------------------------------------------------
-.422E+02 0.207E+03 0.729E+02 0.452E+02 -.227E+03 -.823E+02 -.279E+01 0.200E+02 0.925E+01 -.900E-04 -.465E-03 0.296E-04
-.100E+03 -.378E+02 0.172E+03 0.959E+02 0.384E+02 -.190E+03 0.463E+01 -.616E+00 0.173E+02 -.819E-04 0.335E-03 0.356E-03
0.634E+02 0.674E+02 -.189E+03 -.553E+02 -.716E+02 0.205E+03 -.844E+01 0.484E+01 -.153E+02 -.105E-03 -.236E-04 0.196E-03
0.855E+02 -.148E+03 -.153E+02 -.926E+02 0.156E+03 0.932E+01 0.748E+01 -.846E+01 0.578E+01 0.724E-05 0.478E-03 0.512E-04
0.125E+03 0.147E+03 -.821E+01 -.127E+03 -.149E+03 0.916E+01 0.206E+01 0.130E+01 -.890E+00 0.122E-03 0.729E-04 0.123E-03
-.179E+03 0.714E+02 0.426E+02 0.182E+03 -.721E+02 -.423E+02 -.290E+01 -.879E-01 -.240E+00 -.281E-04 -.763E-03 0.267E-03
0.115E+03 -.812E+02 -.148E+03 -.116E+03 0.815E+02 0.150E+03 0.141E+01 -.671E+00 -.274E+01 0.249E-03 0.556E-04 -.331E-03
-.707E+02 -.161E+03 0.598E+02 0.785E+02 0.161E+03 -.611E+02 -.836E+01 -.535E+00 0.156E+01 -.577E-03 0.712E-03 0.541E-03
0.112E+02 0.428E+02 -.300E+02 -.113E+02 -.457E+02 0.321E+02 0.366E-01 0.255E+01 -.205E+01 -.191E-04 -.255E-04 -.359E-05
0.471E+02 0.151E+02 0.269E+02 -.497E+02 -.150E+02 -.290E+02 0.252E+01 -.115E+00 0.194E+01 -.270E-05 -.118E-04 0.305E-04
-.334E+02 0.237E+02 0.387E+02 0.349E+02 -.251E+02 -.414E+02 -.143E+01 0.145E+01 0.251E+01 0.244E-04 -.598E-04 -.232E-04
-.475E+02 0.571E+01 -.284E+02 0.496E+02 -.545E+01 0.310E+02 -.210E+01 -.255E+00 -.238E+01 0.407E-04 -.174E-04 0.518E-04
0.506E+02 -.121E+02 -.139E+02 -.533E+02 0.124E+02 0.137E+02 0.306E+01 -.312E+00 -.957E-01 -.647E-05 0.385E-05 0.256E-04
-.427E+01 -.210E+02 -.494E+02 0.547E+01 0.221E+02 0.520E+02 -.107E+01 -.109E+01 -.277E+01 -.228E-05 0.240E-04 0.243E-06
0.554E+01 -.399E+02 0.284E+02 -.395E+01 0.437E+02 -.320E+02 -.184E+01 -.305E+01 0.340E+01 0.172E-04 -.168E-04 0.625E-04
-.919E+01 -.295E+02 0.448E+02 0.898E+01 0.306E+02 -.469E+02 -.306E+00 -.115E+01 0.274E+01 -.169E-04 0.792E-04 0.209E-04
-.406E+02 -.329E+02 -.197E+02 0.430E+02 0.345E+02 0.218E+02 -.216E+01 -.149E+01 -.193E+01 -.773E-04 0.284E-04 0.702E-05
0.317E+02 -.320E+02 0.287E+01 -.343E+02 0.301E+02 0.388E+00 0.243E+01 0.279E+01 -.350E+01 0.504E-04 -.797E-04 0.933E-04
-----------------------------------------------------------------------------------------------
0.776E+01 -.151E+02 -.126E+02 -.782E-13 -.639E-13 0.212E-13 -.776E+01 0.151E+02 0.125E+02 -.496E-03 0.327E-03 0.150E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69599 2.22471 4.82595 0.216241 -0.099912 -0.144916
5.37567 4.68286 4.04895 0.334473 -0.036204 -0.241010
3.33675 3.59158 6.67059 -0.259824 0.653671 0.763677
3.65633 5.93456 5.56169 0.459530 -0.177655 -0.232247
3.32006 2.28868 5.70709 -0.130432 -0.361366 0.067040
5.94190 3.21418 4.41766 0.122210 -0.715922 0.072962
2.94225 5.18236 6.84307 0.225627 -0.323120 -0.342769
4.98970 6.20037 4.50912 -0.577435 -0.337647 0.280375
3.29607 1.12718 6.60999 -0.047748 -0.338713 0.014394
2.14685 2.34311 4.80188 -0.081635 -0.034500 -0.128275
6.59873 2.56759 3.25946 0.027868 0.095259 -0.180846
6.91150 3.33816 5.53119 0.078633 0.003413 0.219611
1.44469 5.34509 6.85958 0.302511 0.038372 -0.269076
3.46180 5.69581 8.14442 0.130169 -0.055338 -0.138111
3.62911 7.86801 4.24739 -0.257197 0.758410 -0.262027
5.07532 6.83016 3.12376 -0.520774 -0.055638 0.618545
5.97286 6.86998 5.37692 0.240050 0.106860 0.141335
3.30528 7.42077 4.77187 -0.262267 0.880030 -0.238665
-----------------------------------------------------------------------------------
total drift: 0.002376 0.006318 -0.012726
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1327513387 eV
energy without entropy= -90.1622298376 energy(sigma->0) = -90.14257750
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.239 2.974 0.006 4.218
2 1.237 2.991 0.005 4.234
3 1.235 2.987 0.005 4.227
4 1.235 2.964 0.004 4.203
5 0.676 0.979 0.323 1.979
6 0.674 0.977 0.320 1.971
7 0.668 0.943 0.300 1.912
8 0.667 0.914 0.287 1.867
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.162 0.001 0.000 0.164
16 0.147 0.001 0.000 0.148
17 0.154 0.001 0.000 0.154
18 0.152 0.002 0.000 0.154
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218261. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1511. 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): 159.445
User time (sec): 158.685
System time (sec): 0.760
Elapsed time (sec): 159.648
Maximum memory used (kb): 893088.
Average memory used (kb): N/A
Minor page faults: 153897
Major page faults: 0
Voluntary context switches: 3248