iterations/neb0_image07_iter207_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:09:09
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 0.474 0.231 0.495- 6 1.64 5 1.65
2 0.599 0.462 0.424- 6 1.64 8 1.65
3 0.307 0.348 0.678- 7 1.65 5 1.65
4 0.350 0.546 0.502- 7 1.65 8 1.66
5 0.334 0.218 0.581- 9 1.49 10 1.50 1 1.65 3 1.65
6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.510 0.651- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.495 0.589 0.434- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.345 0.099 0.669- 5 1.49
10 0.222 0.206 0.483- 5 1.50
11 0.662 0.234 0.327- 6 1.49
12 0.715 0.287 0.563- 6 1.49
13 0.147 0.550 0.650- 7 1.48
14 0.368 0.581 0.757- 7 1.49
15 0.343 0.920 0.505- 18 0.74
16 0.468 0.636 0.295- 8 1.49
17 0.556 0.693 0.523- 8 1.49
18 0.316 0.862 0.543- 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)
0.474198860 0.230981030 0.495404870
0.599442890 0.461793710 0.423562150
0.306991050 0.348475050 0.677565360
0.350416060 0.546174530 0.501700110
0.333925940 0.217596290 0.580925390
0.616429370 0.300755140 0.452117560
0.290295660 0.510397100 0.651480970
0.495400550 0.589087560 0.434019290
0.345260470 0.098599320 0.669089340
0.221837840 0.206081400 0.482521180
0.661572920 0.233794980 0.326791340
0.715043680 0.286570390 0.562894910
0.147399060 0.550426710 0.650128880
0.368414550 0.580832950 0.756847530
0.343029770 0.919972630 0.504991080
0.468460580 0.635883860 0.295103300
0.556348830 0.692806810 0.522589170
0.315617830 0.862288350 0.543325380
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)
0.47419886 0.23098103 0.49540487
0.59944289 0.46179371 0.42356215
0.30699105 0.34847505 0.67756536
0.35041606 0.54617453 0.50170011
0.33392594 0.21759629 0.58092539
0.61642937 0.30075514 0.45211756
0.29029566 0.51039710 0.65148097
0.49540055 0.58908756 0.43401929
0.34526047 0.09859932 0.66908934
0.22183784 0.20608140 0.48252118
0.66157292 0.23379498 0.32679134
0.71504368 0.28657039 0.56289491
0.14739906 0.55042671 0.65012888
0.36841455 0.58083295 0.75684753
0.34302977 0.91997263 0.50499108
0.46846058 0.63588386 0.29510330
0.55634883 0.69280681 0.52258917
0.31561783 0.86228835 0.54332538
position of ions in cartesian coordinates (Angst):
4.74198860 2.30981030 4.95404870
5.99442890 4.61793710 4.23562150
3.06991050 3.48475050 6.77565360
3.50416060 5.46174530 5.01700110
3.33925940 2.17596290 5.80925390
6.16429370 3.00755140 4.52117560
2.90295660 5.10397100 6.51480970
4.95400550 5.89087560 4.34019290
3.45260470 0.98599320 6.69089340
2.21837840 2.06081400 4.82521180
6.61572920 2.33794980 3.26791340
7.15043680 2.86570390 5.62894910
1.47399060 5.50426710 6.50128880
3.68414550 5.80832950 7.56847530
3.43029770 9.19972630 5.04991080
4.68460580 6.35883860 2.95103300
5.56348830 6.92806810 5.22589170
3.15617830 8.62288350 5.43325380
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4067 (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) : 0.3703537E+03 (-0.1431838E+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 = 1093.20610954
-Hartree energ DENC = -2885.94984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09918824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00139492
eigenvalues EBANDS = -269.72514300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.35372847 eV
energy without entropy = 370.35512339 energy(sigma->0) = 370.35419344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3672911E+03 (-0.3551377E+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 = 1093.20610954
-Hartree energ DENC = -2885.94984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09918824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01284642
eigenvalues EBANDS = -637.03048197
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.06263084 eV
energy without entropy = 3.04978442 energy(sigma->0) = 3.05834870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9960257E+02 (-0.9931303E+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 = 1093.20610954
-Hartree energ DENC = -2885.94984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09918824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01515966
eigenvalues EBANDS = -736.63537016
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.53994411 eV
energy without entropy = -96.55510377 energy(sigma->0) = -96.54499733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4499346E+01 (-0.4486763E+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 = 1093.20610954
-Hartree energ DENC = -2885.94984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09918824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777418
eigenvalues EBANDS = -741.13733080
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.03929023 eV
energy without entropy = -101.05706441 energy(sigma->0) = -101.04521496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9003023E-01 (-0.8997548E-01)
number of electron 49.9999978 magnetization
augmentation part 2.6888091 magnetization
Broyden mixing:
rms(total) = 0.22534E+01 rms(broyden)= 0.22525E+01
rms(prec ) = 0.27560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -2885.94984938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.09918824
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01747065
eigenvalues EBANDS = -741.22705750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.12932046 eV
energy without entropy = -101.14679111 energy(sigma->0) = -101.13514401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8573228E+01 (-0.3073334E+01)
number of electron 49.9999979 magnetization
augmentation part 2.1186844 magnetization
Broyden mixing:
rms(total) = 0.11802E+01 rms(broyden)= 0.11798E+01
rms(prec ) = 0.13121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
1.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -2987.07844788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.89237680
PAW double counting = 3134.88791224 -3073.25323426
entropy T*S EENTRO = 0.01809415
eigenvalues EBANDS = -636.86405431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.55609253 eV
energy without entropy = -92.57418668 energy(sigma->0) = -92.56212392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8413853E+00 (-0.1716347E+00)
number of electron 49.9999980 magnetization
augmentation part 2.0345016 magnetization
Broyden mixing:
rms(total) = 0.47864E+00 rms(broyden)= 0.47858E+00
rms(prec ) = 0.58241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2766
1.1133 1.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3012.97114793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.02515102
PAW double counting = 4811.25185990 -4749.72693256
entropy T*S EENTRO = 0.01619146
eigenvalues EBANDS = -612.15108986
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71470722 eV
energy without entropy = -91.73089868 energy(sigma->0) = -91.72010438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3717669E+00 (-0.5371531E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0545921 magnetization
Broyden mixing:
rms(total) = 0.16178E+00 rms(broyden)= 0.16176E+00
rms(prec ) = 0.22082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
2.1976 1.1099 1.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3028.51000731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.31588673
PAW double counting = 5568.43109653 -5506.91409718
entropy T*S EENTRO = 0.01448157
eigenvalues EBANDS = -597.52156141
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34294034 eV
energy without entropy = -91.35742191 energy(sigma->0) = -91.34776753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8122190E-01 (-0.1282406E-01)
number of electron 49.9999981 magnetization
augmentation part 2.0553859 magnetization
Broyden mixing:
rms(total) = 0.42044E-01 rms(broyden)= 0.42023E-01
rms(prec ) = 0.84525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5771
2.4399 1.0901 1.0901 1.6883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3044.29455307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31734083
PAW double counting = 5863.37445656 -5801.91276076
entropy T*S EENTRO = 0.01412779
eigenvalues EBANDS = -582.60159052
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26171843 eV
energy without entropy = -91.27584623 energy(sigma->0) = -91.26642770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8626788E-02 (-0.3933637E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0460066 magnetization
Broyden mixing:
rms(total) = 0.28320E-01 rms(broyden)= 0.28309E-01
rms(prec ) = 0.51752E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6520
2.4925 2.4925 0.9599 1.1575 1.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3053.80325422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68584068
PAW double counting = 5873.90155169 -5812.45105372
entropy T*S EENTRO = 0.01450187
eigenvalues EBANDS = -573.44193868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25309165 eV
energy without entropy = -91.26759351 energy(sigma->0) = -91.25792560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4396037E-02 (-0.1100746E-02)
number of electron 49.9999981 magnetization
augmentation part 2.0524221 magnetization
Broyden mixing:
rms(total) = 0.14224E-01 rms(broyden)= 0.14217E-01
rms(prec ) = 0.29569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6243
2.7410 1.9772 1.7407 0.9663 1.1604 1.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3055.44293224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.61058511
PAW double counting = 5794.86637269 -5733.37249924
entropy T*S EENTRO = 0.01470599
eigenvalues EBANDS = -571.77498073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25748768 eV
energy without entropy = -91.27219368 energy(sigma->0) = -91.26238968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2897843E-02 (-0.2358700E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0518577 magnetization
Broyden mixing:
rms(total) = 0.90449E-02 rms(broyden)= 0.90442E-02
rms(prec ) = 0.18450E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7989
3.6807 2.5396 2.0900 1.1496 1.1496 0.9625 1.0198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3058.22810098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70954522
PAW double counting = 5816.96505648 -5755.47061456
entropy T*S EENTRO = 0.01458771
eigenvalues EBANDS = -569.09212014
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26038553 eV
energy without entropy = -91.27497324 energy(sigma->0) = -91.26524810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3863899E-02 (-0.1610746E-03)
number of electron 49.9999981 magnetization
augmentation part 2.0507343 magnetization
Broyden mixing:
rms(total) = 0.52798E-02 rms(broyden)= 0.52774E-02
rms(prec ) = 0.96191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7356
3.7474 2.4168 2.1856 0.9363 1.1296 1.1296 1.1697 1.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.01777905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72310597
PAW double counting = 5812.23030640 -5750.73179177
entropy T*S EENTRO = 0.01458611
eigenvalues EBANDS = -567.32393784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26424943 eV
energy without entropy = -91.27883554 energy(sigma->0) = -91.26911146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 805
total energy-change (2. order) :-0.2789914E-02 (-0.7355334E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0515125 magnetization
Broyden mixing:
rms(total) = 0.42103E-02 rms(broyden)= 0.42084E-02
rms(prec ) = 0.69554E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8495
5.0749 2.4555 2.4555 1.1338 1.1338 0.9129 1.0462 1.2167 1.2167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.32015678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71920621
PAW double counting = 5813.68783581 -5752.18974992
entropy T*S EENTRO = 0.01482283
eigenvalues EBANDS = -567.02025822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26703934 eV
energy without entropy = -91.28186217 energy(sigma->0) = -91.27198028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1826734E-02 (-0.4138243E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0503293 magnetization
Broyden mixing:
rms(total) = 0.34590E-02 rms(broyden)= 0.34575E-02
rms(prec ) = 0.50597E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8762
5.8378 2.7430 2.0711 2.0711 1.1275 1.1275 0.9393 0.9393 0.9525 0.9525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.76025028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73045144
PAW double counting = 5820.25901264 -5758.76482928
entropy T*S EENTRO = 0.01481165
eigenvalues EBANDS = -566.58932298
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26886607 eV
energy without entropy = -91.28367773 energy(sigma->0) = -91.27380329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.9681978E-03 (-0.1647845E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0503229 magnetization
Broyden mixing:
rms(total) = 0.15305E-02 rms(broyden)= 0.15292E-02
rms(prec ) = 0.25749E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9832
6.7756 3.0645 2.5254 1.9321 1.1763 1.1763 1.1646 0.9438 1.0329 1.0119
1.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.71938585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72241664
PAW double counting = 5817.33798285 -5755.84284826
entropy T*S EENTRO = 0.01474720
eigenvalues EBANDS = -566.62400759
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26983427 eV
energy without entropy = -91.28458147 energy(sigma->0) = -91.27475001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.8380421E-03 (-0.1376397E-04)
number of electron 49.9999981 magnetization
augmentation part 2.0507514 magnetization
Broyden mixing:
rms(total) = 0.15478E-02 rms(broyden)= 0.15471E-02
rms(prec ) = 0.20465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9684
7.0149 3.3659 2.5026 2.1497 1.4873 0.9862 0.9862 1.1488 1.1488 0.9621
0.9621 0.9058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.66248777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71887549
PAW double counting = 5816.54462687 -5755.04811941
entropy T*S EENTRO = 0.01471415
eigenvalues EBANDS = -566.67954239
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27067231 eV
energy without entropy = -91.28538647 energy(sigma->0) = -91.27557703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2149196E-03 (-0.1714306E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0507296 magnetization
Broyden mixing:
rms(total) = 0.91069E-03 rms(broyden)= 0.91060E-03
rms(prec ) = 0.11812E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0211
7.2648 3.6838 2.5672 2.5672 1.5692 1.0764 1.0764 1.1773 1.1773 1.1696
1.1217 0.9118 0.9118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.65011239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71744883
PAW double counting = 5815.21534998 -5753.71870902
entropy T*S EENTRO = 0.01474732
eigenvalues EBANDS = -566.69087269
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27088723 eV
energy without entropy = -91.28563455 energy(sigma->0) = -91.27580300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1532884E-03 (-0.5381422E-05)
number of electron 49.9999981 magnetization
augmentation part 2.0505350 magnetization
Broyden mixing:
rms(total) = 0.85869E-03 rms(broyden)= 0.85776E-03
rms(prec ) = 0.10955E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0000
7.4396 4.2262 2.5228 2.5228 1.8942 1.0982 1.0982 1.1455 1.1455 1.0682
1.0682 0.9569 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.64236290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71723229
PAW double counting = 5815.25674088 -5753.76015119
entropy T*S EENTRO = 0.01477881
eigenvalues EBANDS = -566.69853915
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27104052 eV
energy without entropy = -91.28581934 energy(sigma->0) = -91.27596679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1778885E-04 (-0.5420509E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0505823 magnetization
Broyden mixing:
rms(total) = 0.40361E-03 rms(broyden)= 0.40351E-03
rms(prec ) = 0.51636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9853
7.7402 4.4788 2.7764 2.3709 1.9598 1.0702 1.0702 1.1651 1.1651 1.0407
1.0407 0.9242 0.9485 1.0147 1.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.64008027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71754934
PAW double counting = 5815.57827047 -5754.08159627
entropy T*S EENTRO = 0.01475397
eigenvalues EBANDS = -566.70121629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27105831 eV
energy without entropy = -91.28581228 energy(sigma->0) = -91.27597630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.1439222E-04 (-0.3960410E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0505339 magnetization
Broyden mixing:
rms(total) = 0.17809E-03 rms(broyden)= 0.17788E-03
rms(prec ) = 0.25052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9956
7.8232 4.6907 2.6418 2.6418 1.8546 1.8546 1.1303 1.1303 1.1317 1.1317
1.0707 1.0707 0.9258 0.9258 0.9531 0.9531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.64848076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71819845
PAW double counting = 5815.82604119 -5754.32956645
entropy T*S EENTRO = 0.01475408
eigenvalues EBANDS = -566.69327995
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27107270 eV
energy without entropy = -91.28582678 energy(sigma->0) = -91.27599073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1825023E-04 (-0.2818366E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0505697 magnetization
Broyden mixing:
rms(total) = 0.85447E-04 rms(broyden)= 0.85243E-04
rms(prec ) = 0.11564E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9969
7.9897 4.8959 2.9276 2.7071 2.2959 1.9918 1.0828 1.0828 1.1364 1.1364
0.9727 0.9727 1.0321 1.0321 0.9346 0.9346 0.8222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.64060343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71777566
PAW double counting = 5815.81738727 -5754.32097426
entropy T*S EENTRO = 0.01474671
eigenvalues EBANDS = -566.70068364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27109095 eV
energy without entropy = -91.28583767 energy(sigma->0) = -91.27600652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1981503E-05 (-0.1053244E-06)
number of electron 49.9999981 magnetization
augmentation part 2.0505697 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1093.20610954
-Hartree energ DENC = -3060.64183531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.71786506
PAW double counting = 5815.87669607 -5754.38029462
entropy T*S EENTRO = 0.01474475
eigenvalues EBANDS = -566.69952963
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27109293 eV
energy without entropy = -91.28583769 energy(sigma->0) = -91.27600785
--------------------------------------------------------------------------------------------------------
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 -79.7061 2 -79.7110 3 -79.7096 4 -79.7327 5 -93.1483
6 -93.1545 7 -93.1946 8 -93.1870 9 -39.6673 10 -39.6167
11 -39.6513 12 -39.6298 13 -39.8043 14 -39.7846 15 -40.6019
16 -39.7164 17 -39.6741 18 -40.5876
E-fermi : -5.7046 XC(G=0): -2.5808 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.8167 2.00000
3 -23.7420 2.00000
4 -23.2461 2.00000
5 -14.1986 2.00000
6 -13.0558 2.00000
7 -12.9724 2.00000
8 -11.0189 2.00000
9 -10.3651 2.00000
10 -9.6206 2.00000
11 -9.3704 2.00000
12 -9.3162 2.00000
13 -9.1949 2.00000
14 -8.9996 2.00000
15 -8.7250 2.00000
16 -8.6419 2.00000
17 -8.0939 2.00000
18 -7.6868 2.00000
19 -7.5169 2.00000
20 -7.2156 2.00000
21 -7.0304 2.00000
22 -6.8969 2.00000
23 -6.2887 2.00029
24 -6.1351 2.00948
25 -5.8639 1.97823
26 0.1763 0.00000
27 0.3568 0.00000
28 0.5329 0.00000
29 0.5940 0.00000
30 0.6959 0.00000
31 1.1556 0.00000
32 1.3756 0.00000
33 1.5139 0.00000
34 1.5363 0.00000
35 1.7496 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.8172 2.00000
3 -23.7423 2.00000
4 -23.2467 2.00000
5 -14.1988 2.00000
6 -13.0563 2.00000
7 -12.9728 2.00000
8 -11.0194 2.00000
9 -10.3638 2.00000
10 -9.6219 2.00000
11 -9.3702 2.00000
12 -9.3171 2.00000
13 -9.1974 2.00000
14 -8.9996 2.00000
15 -8.7240 2.00000
16 -8.6431 2.00000
17 -8.0941 2.00000
18 -7.6882 2.00000
19 -7.5182 2.00000
20 -7.2158 2.00000
21 -7.0315 2.00000
22 -6.8975 2.00000
23 -6.2882 2.00029
24 -6.1352 2.00946
25 -5.8689 1.99072
26 0.2919 0.00000
27 0.3351 0.00000
28 0.4955 0.00000
29 0.6971 0.00000
30 0.7947 0.00000
31 0.9355 0.00000
32 1.2835 0.00000
33 1.4816 0.00000
34 1.5116 0.00000
35 1.7323 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8172 2.00000
3 -23.7426 2.00000
4 -23.2467 2.00000
5 -14.1981 2.00000
6 -13.0580 2.00000
7 -12.9739 2.00000
8 -11.0189 2.00000
9 -10.2895 2.00000
10 -9.7059 2.00000
11 -9.4975 2.00000
12 -9.3341 2.00000
13 -9.1987 2.00000
14 -8.8172 2.00000
15 -8.7195 2.00000
16 -8.6351 2.00000
17 -8.1237 2.00000
18 -7.6866 2.00000
19 -7.5164 2.00000
20 -7.2110 2.00000
21 -7.0451 2.00000
22 -6.9036 2.00000
23 -6.2838 2.00033
24 -6.1341 2.00966
25 -5.8678 1.98810
26 0.2442 0.00000
27 0.2797 0.00000
28 0.5243 0.00000
29 0.5478 0.00000
30 0.9397 0.00000
31 0.9840 0.00000
32 1.3406 0.00000
33 1.5547 0.00000
34 1.6943 0.00000
35 1.8010 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.8173 2.00000
3 -23.7423 2.00000
4 -23.2468 2.00000
5 -14.1988 2.00000
6 -13.0561 2.00000
7 -12.9727 2.00000
8 -11.0195 2.00000
9 -10.3651 2.00000
10 -9.6212 2.00000
11 -9.3710 2.00000
12 -9.3168 2.00000
13 -9.1955 2.00000
14 -9.0003 2.00000
15 -8.7257 2.00000
16 -8.6417 2.00000
17 -8.0947 2.00000
18 -7.6876 2.00000
19 -7.5177 2.00000
20 -7.2166 2.00000
21 -7.0296 2.00000
22 -6.8977 2.00000
23 -6.2909 2.00027
24 -6.1352 2.00947
25 -5.8655 1.98236
26 0.2243 0.00000
27 0.4538 0.00000
28 0.5130 0.00000
29 0.6905 0.00000
30 0.7162 0.00000
31 0.7863 0.00000
32 1.3372 0.00000
33 1.4450 0.00000
34 1.6907 0.00000
35 1.7206 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.8172 2.00000
3 -23.7424 2.00000
4 -23.2467 2.00000
5 -14.1981 2.00000
6 -13.0581 2.00000
7 -12.9739 2.00000
8 -11.0188 2.00000
9 -10.2878 2.00000
10 -9.7060 2.00000
11 -9.4980 2.00000
12 -9.3344 2.00000
13 -9.2007 2.00000
14 -8.8163 2.00000
15 -8.7182 2.00000
16 -8.6358 2.00000
17 -8.1233 2.00000
18 -7.6869 2.00000
19 -7.5167 2.00000
20 -7.2104 2.00000
21 -7.0456 2.00000
22 -6.9032 2.00000
23 -6.2826 2.00034
24 -6.1338 2.00969
25 -5.8722 1.99831
26 0.2906 0.00000
27 0.3339 0.00000
28 0.4970 0.00000
29 0.6357 0.00000
30 0.9350 0.00000
31 1.0401 0.00000
32 1.3949 0.00000
33 1.4159 0.00000
34 1.5073 0.00000
35 1.6235 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.8171 2.00000
3 -23.7425 2.00000
4 -23.2467 2.00000
5 -14.1981 2.00000
6 -13.0580 2.00000
7 -12.9739 2.00000
8 -11.0187 2.00000
9 -10.2892 2.00000
10 -9.7058 2.00000
11 -9.4977 2.00000
12 -9.3340 2.00000
13 -9.1990 2.00000
14 -8.8171 2.00000
15 -8.7196 2.00000
16 -8.6346 2.00000
17 -8.1240 2.00000
18 -7.6866 2.00000
19 -7.5165 2.00000
20 -7.2110 2.00000
21 -7.0439 2.00000
22 -6.9033 2.00000
23 -6.2853 2.00032
24 -6.1335 2.00976
25 -5.8686 1.99001
26 0.2032 0.00000
27 0.3262 0.00000
28 0.5728 0.00000
29 0.6446 0.00000
30 0.9254 0.00000
31 1.1057 0.00000
32 1.2607 0.00000
33 1.4201 0.00000
34 1.4904 0.00000
35 1.7238 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.8172 2.00000
3 -23.7423 2.00000
4 -23.2468 2.00000
5 -14.1988 2.00000
6 -13.0562 2.00000
7 -12.9727 2.00000
8 -11.0194 2.00000
9 -10.3635 2.00000
10 -9.6221 2.00000
11 -9.3703 2.00000
12 -9.3171 2.00000
13 -9.1975 2.00000
14 -9.0000 2.00000
15 -8.7238 2.00000
16 -8.6425 2.00000
17 -8.0946 2.00000
18 -7.6878 2.00000
19 -7.5182 2.00000
20 -7.2157 2.00000
21 -7.0302 2.00000
22 -6.8975 2.00000
23 -6.2896 2.00028
24 -6.1345 2.00959
25 -5.8702 1.99363
26 0.2599 0.00000
27 0.4229 0.00000
28 0.4923 0.00000
29 0.7166 0.00000
30 0.9191 0.00000
31 0.9636 0.00000
32 1.1730 0.00000
33 1.3660 0.00000
34 1.6121 0.00000
35 1.6792 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.8168 2.00000
3 -23.7421 2.00000
4 -23.2463 2.00000
5 -14.1980 2.00000
6 -13.0579 2.00000
7 -12.9736 2.00000
8 -11.0183 2.00000
9 -10.2873 2.00000
10 -9.7057 2.00000
11 -9.4979 2.00000
12 -9.3340 2.00000
13 -9.2007 2.00000
14 -8.8158 2.00000
15 -8.7180 2.00000
16 -8.6350 2.00000
17 -8.1234 2.00000
18 -7.6862 2.00000
19 -7.5163 2.00000
20 -7.2095 2.00000
21 -7.0438 2.00000
22 -6.9025 2.00000
23 -6.2835 2.00033
24 -6.1325 2.00993
25 -5.8726 1.99915
26 0.2261 0.00000
27 0.3744 0.00000
28 0.5394 0.00000
29 0.6544 0.00000
30 1.0815 0.00000
31 1.1853 0.00000
32 1.3721 0.00000
33 1.4269 0.00000
34 1.4892 0.00000
35 1.6787 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
13.685 -16.769 -0.028 -0.020 -0.002 0.035 0.026 0.002
-16.769 20.577 0.035 0.026 0.002 -0.045 -0.033 -0.003
-0.028 0.035 -10.244 0.013 -0.040 12.654 -0.017 0.053
-0.020 0.026 0.013 -10.252 0.062 -0.017 12.664 -0.082
-0.002 0.002 -0.040 0.062 -10.357 0.053 -0.082 12.805
0.035 -0.045 12.654 -0.017 0.053 -15.550 0.023 -0.071
0.026 -0.033 -0.017 12.664 -0.082 0.023 -15.564 0.111
0.002 -0.003 0.053 -0.082 12.805 -0.071 0.111 -15.753
total augmentation occupancy for first ion, spin component: 1
3.015 0.576 0.096 0.068 0.007 0.039 0.028 0.003
0.576 0.139 0.090 0.066 0.005 0.018 0.013 0.001
0.096 0.090 2.249 -0.031 0.079 0.268 -0.018 0.054
0.068 0.066 -0.031 2.286 -0.118 -0.018 0.283 -0.084
0.007 0.005 0.079 -0.118 2.484 0.054 -0.084 0.425
0.039 0.018 0.268 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.283 -0.084 -0.006 0.041 -0.024
0.003 0.001 0.054 -0.084 0.425 0.015 -0.024 0.081
------------------------ 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 337.10880 1128.34737 -372.25218 -70.03202 -136.97928 -687.14983
Hartree 989.90657 1605.19043 465.54998 -51.48325 -90.33604 -446.78770
E(xc) -204.32084 -203.92336 -204.70976 0.05197 -0.17675 -0.62130
Local -1901.81434 -3294.34326 -683.74063 122.83030 220.46938 1110.55807
n-local 14.72255 14.71786 15.57245 -1.09159 0.98210 1.07680
augment 7.36838 6.97420 7.88016 0.10053 0.08757 0.73304
Kinetic 745.73273 733.25149 760.42514 -0.30079 5.82447 22.23256
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.7630839 -2.2522130 -3.7417644 0.0751444 -0.1285582 0.0416480
in kB -6.0291277 -3.6084446 -5.9949701 0.1203946 -0.2059731 0.0667276
external PRESSURE = -5.2108474 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.174E+03 0.594E+02 0.349E+02 -.185E+03 -.677E+02 0.681E+00 0.114E+02 0.842E+01 0.237E-03 -.715E-04 -.119E-03
-.187E+03 -.693E+02 0.100E+03 0.204E+03 0.760E+02 -.108E+03 -.170E+02 -.664E+01 0.762E+01 0.243E-03 0.205E-03 -.212E-03
0.970E+02 0.568E+02 -.209E+03 -.986E+02 -.630E+02 0.232E+03 0.154E+01 0.628E+01 -.233E+02 -.431E-03 0.176E-03 -.902E-04
0.128E+03 -.120E+03 0.857E+02 -.144E+03 0.120E+03 -.101E+03 0.163E+02 0.956E+00 0.157E+02 0.997E-04 0.271E-03 -.137E-03
0.101E+03 0.148E+03 -.164E+02 -.103E+03 -.151E+03 0.165E+02 0.260E+01 0.269E+01 -.265E+00 -.229E-03 -.745E-03 -.303E-03
-.163E+03 0.905E+02 0.382E+02 0.166E+03 -.921E+02 -.382E+02 -.308E+01 0.151E+01 0.179E-01 0.274E-03 0.737E-03 -.242E-03
0.100E+03 -.111E+03 -.127E+03 -.101E+03 0.113E+03 0.128E+03 0.858E+00 -.217E+01 -.173E+01 -.928E-04 0.907E-03 -.126E-03
-.492E+02 -.160E+03 0.770E+02 0.499E+02 0.163E+03 -.776E+02 -.677E+00 -.321E+01 0.613E+00 0.312E-03 -.400E-03 -.396E-04
0.548E+01 0.409E+02 -.313E+02 -.527E+01 -.434E+02 0.332E+02 -.253E+00 0.259E+01 -.190E+01 -.202E-04 -.989E-04 -.194E-05
0.436E+02 0.194E+02 0.283E+02 -.458E+02 -.197E+02 -.302E+02 0.234E+01 0.234E+00 0.206E+01 -.265E-04 -.358E-04 -.126E-04
-.269E+02 0.263E+02 0.409E+02 0.279E+02 -.277E+02 -.435E+02 -.950E+00 0.143E+01 0.267E+01 0.132E-04 0.395E-04 -.797E-05
-.433E+02 0.131E+02 -.289E+02 0.454E+02 -.134E+02 0.313E+02 -.209E+01 0.284E+00 -.235E+01 0.577E-05 0.477E-04 -.307E-04
0.490E+02 -.201E+02 -.116E+02 -.521E+02 0.210E+02 0.116E+02 0.310E+01 -.880E+00 0.512E-01 0.803E-05 0.366E-04 0.177E-04
-.116E+02 -.293E+02 -.456E+02 0.133E+02 0.308E+02 0.479E+02 -.167E+01 -.149E+01 -.225E+01 -.806E-05 0.802E-04 0.238E-04
-.728E+00 -.108E+02 0.141E+02 0.269E+01 0.148E+02 -.169E+02 -.189E+01 -.397E+01 0.264E+01 -.517E-05 -.300E-04 0.413E-04
0.325E+01 -.263E+02 0.484E+02 -.383E+01 0.274E+02 -.512E+02 0.572E+00 -.979E+00 0.298E+01 0.410E-04 -.162E-04 0.235E-04
-.270E+02 -.412E+02 -.179E+02 0.283E+02 0.433E+02 0.196E+02 -.127E+01 -.218E+01 -.188E+01 -.266E-04 -.349E-04 -.361E-04
0.161E+02 0.889E+01 -.113E+02 -.181E+02 -.130E+02 0.140E+02 0.189E+01 0.396E+01 -.265E+01 0.317E-04 0.411E-04 0.145E-05
-----------------------------------------------------------------------------------------------
-.109E+01 -.982E+01 -.648E+01 -.213E-13 0.000E+00 -.373E-13 0.108E+01 0.983E+01 0.650E+01 0.426E-03 0.111E-02 -.125E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74199 2.30981 4.95405 -0.102658 0.036579 0.099798
5.99443 4.61794 4.23562 -0.221359 0.036821 0.052609
3.06991 3.48475 6.77565 -0.006221 0.068630 -0.005231
3.50416 5.46175 5.01700 0.189661 0.087059 -0.029811
3.33926 2.17596 5.80925 0.088847 -0.071383 -0.122224
6.16429 3.00755 4.52118 -0.013511 -0.091115 -0.002213
2.90296 5.10397 6.51481 0.088066 -0.019593 -0.139015
4.95401 5.89088 4.34019 -0.047732 0.019272 0.006783
3.45260 0.98599 6.69089 -0.036312 0.094636 0.022389
2.21838 2.06081 4.82521 0.102430 -0.048232 0.067080
6.61573 2.33795 3.26791 0.002170 0.063035 0.075175
7.15044 2.86570 5.62895 -0.002512 -0.063101 -0.021651
1.47399 5.50427 6.50129 -0.042314 -0.060136 0.063072
3.68415 5.80833 7.56848 -0.026292 0.027559 0.011821
3.43030 9.19973 5.04991 0.072310 0.088420 -0.132832
4.68461 6.35884 2.95103 -0.008948 0.043741 0.129068
5.56349 6.92807 5.22589 0.050960 -0.036714 -0.141307
3.15618 8.62288 5.43325 -0.086584 -0.175478 0.066487
-----------------------------------------------------------------------------------
total drift: -0.001760 0.014975 0.014454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2710929341 eV
energy without entropy= -91.2858376863 energy(sigma->0) = -91.27600785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.978 0.004 4.215
2 1.237 2.971 0.005 4.213
3 1.240 2.963 0.006 4.209
4 1.240 2.960 0.005 4.205
5 0.673 0.950 0.301 1.924
6 0.671 0.951 0.307 1.929
7 0.676 0.958 0.299 1.932
8 0.673 0.948 0.298 1.920
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.160
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.158 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.69 1.23 26.08
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.096
User time (sec): 159.248
System time (sec): 0.848
Elapsed time (sec): 160.250
Maximum memory used (kb): 892680.
Average memory used (kb): N/A
Minor page faults: 163649
Major page faults: 0
Voluntary context switches: 3444