./iterations/neb0_image03_iter229_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 07:11:01
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 0.457 0.267 0.490- 6 1.63 5 1.64
2 0.533 0.495 0.369- 6 1.64 8 1.65
3 0.305 0.351 0.700- 5 1.64 7 1.65
4 0.316 0.617 0.631- 18 0.99 7 1.67
5 0.324 0.238 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.257 0.504 0.738- 14 1.48 13 1.49 3 1.65 4 1.67
8 0.564 0.657 0.362- 15 1.49 17 1.49 16 1.49 2 1.65
9 0.341 0.106 0.649- 5 1.49
10 0.206 0.240 0.490- 5 1.49
11 0.642 0.270 0.321- 6 1.48
12 0.683 0.376 0.537- 6 1.49
13 0.108 0.510 0.737- 7 1.49
14 0.317 0.536 0.869- 7 1.48
15 0.437 0.724 0.326- 8 1.49
16 0.665 0.684 0.255- 8 1.49
17 0.615 0.709 0.491- 8 1.49
18 0.259 0.637 0.553- 4 0.99
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)
0.456624310 0.267118890 0.490362640
0.533469720 0.494835950 0.368620790
0.304626410 0.351097030 0.699916000
0.315531280 0.617428130 0.631100490
0.323872490 0.238276280 0.582079330
0.582802420 0.351328980 0.429775720
0.256616810 0.503902350 0.738151440
0.564271780 0.656620200 0.361627650
0.340710120 0.106378140 0.649182390
0.206366810 0.239886170 0.490015420
0.641637800 0.270058040 0.320833360
0.682777250 0.376255030 0.537117340
0.107857570 0.509899640 0.737361530
0.316755060 0.536293290 0.869298160
0.436789380 0.724173070 0.326286360
0.665213350 0.683841770 0.255323070
0.615236440 0.708504190 0.491210640
0.258927200 0.636620920 0.552795360
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)
0.45662431 0.26711889 0.49036264
0.53346972 0.49483595 0.36862079
0.30462641 0.35109703 0.69991600
0.31553128 0.61742813 0.63110049
0.32387249 0.23827628 0.58207933
0.58280242 0.35132898 0.42977572
0.25661681 0.50390235 0.73815144
0.56427178 0.65662020 0.36162765
0.34071012 0.10637814 0.64918239
0.20636681 0.23988617 0.49001542
0.64163780 0.27005804 0.32083336
0.68277725 0.37625503 0.53711734
0.10785757 0.50989964 0.73736153
0.31675506 0.53629329 0.86929816
0.43678938 0.72417307 0.32628636
0.66521335 0.68384177 0.25532307
0.61523644 0.70850419 0.49121064
0.25892720 0.63662092 0.55279536
position of ions in cartesian coordinates (Angst):
4.56624310 2.67118890 4.90362640
5.33469720 4.94835950 3.68620790
3.04626410 3.51097030 6.99916000
3.15531280 6.17428130 6.31100490
3.23872490 2.38276280 5.82079330
5.82802420 3.51328980 4.29775720
2.56616810 5.03902350 7.38151440
5.64271780 6.56620200 3.61627650
3.40710120 1.06378140 6.49182390
2.06366810 2.39886170 4.90015420
6.41637800 2.70058040 3.20833360
6.82777250 3.76255030 5.37117340
1.07857570 5.09899640 7.37361530
3.16755060 5.36293290 8.69298160
4.36789380 7.24173070 3.26286360
6.65213350 6.83841770 2.55323070
6.15236440 7.08504190 4.91210640
2.58927200 6.36620920 5.52795360
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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 1347
Maximum index for augmentation-charges 4064 (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) : 0.3630651E+03 (-0.1432223E+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 = 848.59915755
-Hartree energ DENC = -2643.86699030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76780070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00905815
eigenvalues EBANDS = -274.16878021
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.06506388 eV
energy without entropy = 363.05600574 energy(sigma->0) = 363.06204450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3626368E+03 (-0.3518806E+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 = 848.59915755
-Hartree energ DENC = -2643.86699030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76780070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317955
eigenvalues EBANDS = -636.79974642
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.42821907 eV
energy without entropy = 0.42503952 energy(sigma->0) = 0.42715922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9647006E+02 (-0.9615311E+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 = 848.59915755
-Hartree energ DENC = -2643.86699030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76780070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02195539
eigenvalues EBANDS = -733.28858224
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.04184091 eV
energy without entropy = -96.06379630 energy(sigma->0) = -96.04915937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4223759E+01 (-0.4213004E+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 = 848.59915755
-Hartree energ DENC = -2643.86699030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76780070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02584297
eigenvalues EBANDS = -737.51622874
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26559983 eV
energy without entropy = -100.29144280 energy(sigma->0) = -100.27421415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8382542E-01 (-0.8379333E-01)
number of electron 49.9999969 magnetization
augmentation part 2.6666592 magnetization
Broyden mixing:
rms(total) = 0.22216E+01 rms(broyden)= 0.22205E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2643.86699030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76780070
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02553449
eigenvalues EBANDS = -737.59974568
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34942525 eV
energy without entropy = -100.37495974 energy(sigma->0) = -100.35793675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8622447E+01 (-0.3101519E+01)
number of electron 49.9999973 magnetization
augmentation part 2.1040025 magnetization
Broyden mixing:
rms(total) = 0.11705E+01 rms(broyden)= 0.11701E+01
rms(prec ) = 0.13056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2747.12686713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.52744102
PAW double counting = 3105.03206018 -3043.44105888
entropy T*S EENTRO = 0.02766681
eigenvalues EBANDS = -630.98052866
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72697792 eV
energy without entropy = -91.75464472 energy(sigma->0) = -91.73620019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8462722E+00 (-0.1796215E+00)
number of electron 49.9999975 magnetization
augmentation part 2.0177957 magnetization
Broyden mixing:
rms(total) = 0.48511E+00 rms(broyden)= 0.48504E+00
rms(prec ) = 0.59367E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1338 1.3912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2773.53337590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62446838
PAW double counting = 4728.33507207 -4666.85120129
entropy T*S EENTRO = 0.02438929
eigenvalues EBANDS = -605.71436704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88070576 eV
energy without entropy = -90.90509505 energy(sigma->0) = -90.88883552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.3967572E+00 (-0.5734107E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0407205 magnetization
Broyden mixing:
rms(total) = 0.16823E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.23172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
2.1912 1.1027 1.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2788.85195406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88083080
PAW double counting = 5447.69311323 -5386.21156072
entropy T*S EENTRO = 0.02318283
eigenvalues EBANDS = -591.25186937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48394855 eV
energy without entropy = -90.50713138 energy(sigma->0) = -90.49167616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9242988E-01 (-0.1341981E-01)
number of electron 49.9999974 magnetization
augmentation part 2.0441824 magnetization
Broyden mixing:
rms(total) = 0.43920E-01 rms(broyden)= 0.43899E-01
rms(prec ) = 0.89619E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
2.3921 1.1087 1.1087 1.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2805.04719678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91418802
PAW double counting = 5748.29545923 -5686.86902501
entropy T*S EENTRO = 0.02228790
eigenvalues EBANDS = -575.94154078
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39151866 eV
energy without entropy = -90.41380657 energy(sigma->0) = -90.39894796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7265371E-02 (-0.5290332E-02)
number of electron 49.9999974 magnetization
augmentation part 2.0329634 magnetization
Broyden mixing:
rms(total) = 0.34608E-01 rms(broyden)= 0.34591E-01
rms(prec ) = 0.58615E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.2225 2.2225 0.9106 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2814.14456374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30089033
PAW double counting = 5789.03343948 -5727.62191442
entropy T*S EENTRO = 0.02102375
eigenvalues EBANDS = -567.20743744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38425329 eV
energy without entropy = -90.40527704 energy(sigma->0) = -90.39126121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4024401E-02 (-0.8386420E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0363012 magnetization
Broyden mixing:
rms(total) = 0.13013E-01 rms(broyden)= 0.13010E-01
rms(prec ) = 0.34005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
2.6481 2.0494 1.0458 1.1049 1.1955 1.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2814.82006747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22889621
PAW double counting = 5731.13948469 -5669.69239331
entropy T*S EENTRO = 0.02116020
eigenvalues EBANDS = -566.49966677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38827769 eV
energy without entropy = -90.40943790 energy(sigma->0) = -90.39533109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3843804E-02 (-0.7610250E-03)
number of electron 49.9999974 magnetization
augmentation part 2.0399375 magnetization
Broyden mixing:
rms(total) = 0.14364E-01 rms(broyden)= 0.14355E-01
rms(prec ) = 0.25224E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5454
2.7049 2.7049 1.1696 1.1696 0.9784 1.0454 1.0454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2817.57389697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31006579
PAW double counting = 5730.93132674 -5669.47118544
entropy T*S EENTRO = 0.02094913
eigenvalues EBANDS = -563.84368949
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39212150 eV
energy without entropy = -90.41307062 energy(sigma->0) = -90.39910454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3147178E-02 (-0.2108804E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0382118 magnetization
Broyden mixing:
rms(total) = 0.88409E-02 rms(broyden)= 0.88385E-02
rms(prec ) = 0.15870E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6426
3.4198 2.5016 2.0070 0.9236 1.0829 1.0829 1.0616 1.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2818.60587480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30196861
PAW double counting = 5713.49046757 -5652.02690790
entropy T*S EENTRO = 0.02046258
eigenvalues EBANDS = -562.80969349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39526868 eV
energy without entropy = -90.41573125 energy(sigma->0) = -90.40208953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3330454E-02 (-0.1518372E-03)
number of electron 49.9999975 magnetization
augmentation part 2.0366571 magnetization
Broyden mixing:
rms(total) = 0.70083E-02 rms(broyden)= 0.70058E-02
rms(prec ) = 0.10455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
4.2407 2.4319 2.4319 1.1501 1.1501 1.0635 0.8733 0.9421 0.9421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.07889358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34636628
PAW double counting = 5727.95104263 -5666.48828436
entropy T*S EENTRO = 0.02010634
eigenvalues EBANDS = -561.38324518
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39859913 eV
energy without entropy = -90.41870546 energy(sigma->0) = -90.40530124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2177151E-02 (-0.3394704E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0361614 magnetization
Broyden mixing:
rms(total) = 0.50119E-02 rms(broyden)= 0.50114E-02
rms(prec ) = 0.73611E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7705
5.1564 2.5844 2.4544 1.0528 1.0528 1.3158 1.0913 1.0913 0.9532 0.9532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.53255845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35559827
PAW double counting = 5729.17639183 -5667.71548476
entropy T*S EENTRO = 0.02007980
eigenvalues EBANDS = -560.93911171
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40077628 eV
energy without entropy = -90.42085608 energy(sigma->0) = -90.40746955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1519855E-02 (-0.7331518E-04)
number of electron 49.9999974 magnetization
augmentation part 2.0379988 magnetization
Broyden mixing:
rms(total) = 0.28627E-02 rms(broyden)= 0.28575E-02
rms(prec ) = 0.42690E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8166
5.8979 2.7568 2.4897 1.7129 1.0343 1.0343 1.1308 1.1308 0.9551 0.9551
0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.44460942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33951339
PAW double counting = 5723.46956687 -5662.00522872
entropy T*S EENTRO = 0.02020649
eigenvalues EBANDS = -561.01605349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40229613 eV
energy without entropy = -90.42250263 energy(sigma->0) = -90.40903163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.7771502E-03 (-0.9080088E-05)
number of electron 49.9999974 magnetization
augmentation part 2.0378959 magnetization
Broyden mixing:
rms(total) = 0.25747E-02 rms(broyden)= 0.25746E-02
rms(prec ) = 0.33557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8551
6.2186 2.9044 2.3261 2.3261 1.0736 1.0736 1.1804 1.1804 1.0987 0.9822
0.9822 0.9155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.47479007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33779757
PAW double counting = 5724.86971343 -5663.40643501
entropy T*S EENTRO = 0.02014374
eigenvalues EBANDS = -560.98381168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40307329 eV
energy without entropy = -90.42321702 energy(sigma->0) = -90.40978786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.5347043E-03 (-0.1638780E-04)
number of electron 49.9999975 magnetization
augmentation part 2.0375904 magnetization
Broyden mixing:
rms(total) = 0.78357E-03 rms(broyden)= 0.78054E-03
rms(prec ) = 0.11400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9245
6.8637 3.7060 2.5603 2.1264 1.5837 1.0763 1.0763 1.1102 1.1102 1.0024
1.0024 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.44672559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33453636
PAW double counting = 5726.78930834 -5665.32602470
entropy T*S EENTRO = 0.02003810
eigenvalues EBANDS = -561.00904925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40360799 eV
energy without entropy = -90.42364609 energy(sigma->0) = -90.41028736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1116411E-03 (-0.1492652E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0374921 magnetization
Broyden mixing:
rms(total) = 0.67511E-03 rms(broyden)= 0.67499E-03
rms(prec ) = 0.89401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9314
7.2136 3.8530 2.4508 2.4508 1.7232 1.1059 1.1059 1.1445 1.1445 1.0779
1.0779 0.9286 0.9286 0.8347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.46342829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33601936
PAW double counting = 5727.79106620 -5666.32815906
entropy T*S EENTRO = 0.02006000
eigenvalues EBANDS = -560.99358659
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40371963 eV
energy without entropy = -90.42377963 energy(sigma->0) = -90.41040630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.7391706E-04 (-0.1233876E-05)
number of electron 49.9999975 magnetization
augmentation part 2.0373412 magnetization
Broyden mixing:
rms(total) = 0.51283E-03 rms(broyden)= 0.51261E-03
rms(prec ) = 0.65961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9808
7.5977 4.3135 2.5651 2.5651 1.8044 1.5869 1.1069 1.1069 1.0760 1.0760
1.0984 1.0984 0.9301 0.8934 0.8934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.46396845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33629590
PAW double counting = 5727.44517511 -5665.98233526
entropy T*S EENTRO = 0.02008373
eigenvalues EBANDS = -560.99335332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40379355 eV
energy without entropy = -90.42387728 energy(sigma->0) = -90.41048812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.4295230E-04 (-0.7206048E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0373950 magnetization
Broyden mixing:
rms(total) = 0.23040E-03 rms(broyden)= 0.23025E-03
rms(prec ) = 0.29941E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9975
7.7441 4.6149 2.7437 2.7437 2.1032 1.7495 1.1286 1.1286 1.1215 1.1215
1.0939 1.0939 0.9137 0.9137 0.8729 0.8729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.44107852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33526589
PAW double counting = 5726.60990150 -5665.14665706
entropy T*S EENTRO = 0.02008576
eigenvalues EBANDS = -561.01566281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40383650 eV
energy without entropy = -90.42392226 energy(sigma->0) = -90.41053175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1195618E-04 (-0.5080949E-06)
number of electron 49.9999975 magnetization
augmentation part 2.0374978 magnetization
Broyden mixing:
rms(total) = 0.30537E-03 rms(broyden)= 0.30518E-03
rms(prec ) = 0.38576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.7144 4.9506 2.8270 2.6795 2.0742 1.6036 1.1501 1.1501 1.0986 1.0986
1.1043 1.1043 0.8989 0.8989 0.9411 0.9411 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.43447281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33484798
PAW double counting = 5726.18158355 -5664.71808365
entropy T*S EENTRO = 0.02007674
eigenvalues EBANDS = -561.02210900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384846 eV
energy without entropy = -90.42392520 energy(sigma->0) = -90.41054070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1147654E-05 (-0.9424986E-07)
number of electron 49.9999975 magnetization
augmentation part 2.0374978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 848.59915755
-Hartree energ DENC = -2820.43906942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33510268
PAW double counting = 5726.35820321 -5664.89478777
entropy T*S EENTRO = 0.02007157
eigenvalues EBANDS = -561.01767861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40384960 eV
energy without entropy = -90.42392117 energy(sigma->0) = -90.41054013
--------------------------------------------------------------------------------------------------------
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 -79.6830 2 -79.6239 3 -79.6231 4 -79.6299 5 -93.1018
6 -93.0418 7 -92.9979 8 -92.6675 9 -39.6105 10 -39.5992
11 -39.5913 12 -39.5958 13 -39.6544 14 -39.6731 15 -39.6930
16 -39.6080 17 -39.6361 18 -43.8138
E-fermi : -5.7629 XC(G=0): -2.6705 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1549 2.00000
2 -23.9448 2.00000
3 -23.6226 2.00000
4 -23.3170 2.00000
5 -14.0930 2.00000
6 -13.3095 2.00000
7 -12.4974 2.00000
8 -11.5105 2.00000
9 -10.4672 2.00000
10 -9.8524 2.00000
11 -9.4448 2.00000
12 -9.1612 2.00000
13 -8.9926 2.00000
14 -8.7490 2.00000
15 -8.2763 2.00000
16 -8.0613 2.00000
17 -7.8672 2.00000
18 -7.6352 2.00000
19 -7.2280 2.00000
20 -6.7877 2.00000
21 -6.6532 2.00000
22 -6.4279 2.00003
23 -6.4132 2.00004
24 -6.1119 2.03324
25 -5.9165 1.96274
26 -0.1332 0.00000
27 0.1929 0.00000
28 0.6028 0.00000
29 0.6495 0.00000
30 0.6672 0.00000
31 1.1059 0.00000
32 1.4899 0.00000
33 1.5563 0.00000
34 1.6500 0.00000
35 1.6690 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1553 2.00000
2 -23.9454 2.00000
3 -23.6230 2.00000
4 -23.3175 2.00000
5 -14.0933 2.00000
6 -13.3098 2.00000
7 -12.4979 2.00000
8 -11.5111 2.00000
9 -10.4661 2.00000
10 -9.8536 2.00000
11 -9.4466 2.00000
12 -9.1607 2.00000
13 -8.9923 2.00000
14 -8.7499 2.00000
15 -8.2770 2.00000
16 -8.0616 2.00000
17 -7.8679 2.00000
18 -7.6352 2.00000
19 -7.2294 2.00000
20 -6.7892 2.00000
21 -6.6539 2.00000
22 -6.4312 2.00002
23 -6.4133 2.00004
24 -6.1069 2.03538
25 -5.9225 1.97920
26 -0.0107 0.00000
27 0.2668 0.00000
28 0.5219 0.00000
29 0.6161 0.00000
30 0.7248 0.00000
31 0.9564 0.00000
32 1.2285 0.00000
33 1.4831 0.00000
34 1.6903 0.00000
35 1.7750 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9454 2.00000
3 -23.6230 2.00000
4 -23.3173 2.00000
5 -14.0930 2.00000
6 -13.3098 2.00000
7 -12.4985 2.00000
8 -11.5110 2.00000
9 -10.4650 2.00000
10 -9.8540 2.00000
11 -9.4480 2.00000
12 -9.1615 2.00000
13 -8.9916 2.00000
14 -8.7466 2.00000
15 -8.2772 2.00000
16 -8.0661 2.00000
17 -7.8696 2.00000
18 -7.6375 2.00000
19 -7.2278 2.00000
20 -6.7884 2.00000
21 -6.6540 2.00000
22 -6.4257 2.00003
23 -6.4134 2.00004
24 -6.1137 2.03251
25 -5.9134 1.95373
26 -0.1095 0.00000
27 0.2689 0.00000
28 0.5268 0.00000
29 0.6335 0.00000
30 0.9023 0.00000
31 1.0296 0.00000
32 1.1017 0.00000
33 1.5656 0.00000
34 1.6359 0.00000
35 1.6693 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9454 2.00000
3 -23.6230 2.00000
4 -23.3173 2.00000
5 -14.0933 2.00000
6 -13.3096 2.00000
7 -12.4982 2.00000
8 -11.5109 2.00000
9 -10.4673 2.00000
10 -9.8528 2.00000
11 -9.4456 2.00000
12 -9.1627 2.00000
13 -8.9916 2.00000
14 -8.7505 2.00000
15 -8.2749 2.00000
16 -8.0625 2.00000
17 -7.8675 2.00000
18 -7.6371 2.00000
19 -7.2303 2.00000
20 -6.7862 2.00000
21 -6.6536 2.00000
22 -6.4292 2.00003
23 -6.4139 2.00004
24 -6.1132 2.03273
25 -5.9171 1.96449
26 -0.1146 0.00000
27 0.2205 0.00000
28 0.5349 0.00000
29 0.6566 0.00000
30 0.8103 0.00000
31 1.0717 0.00000
32 1.2910 0.00000
33 1.4846 0.00000
34 1.5324 0.00000
35 1.7525 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1554 2.00000
2 -23.9454 2.00000
3 -23.6229 2.00000
4 -23.3174 2.00000
5 -14.0930 2.00000
6 -13.3097 2.00000
7 -12.4986 2.00000
8 -11.5112 2.00000
9 -10.4637 2.00000
10 -9.8547 2.00000
11 -9.4493 2.00000
12 -9.1604 2.00000
13 -8.9908 2.00000
14 -8.7472 2.00000
15 -8.2773 2.00000
16 -8.0658 2.00000
17 -7.8698 2.00000
18 -7.6367 2.00000
19 -7.2284 2.00000
20 -6.7892 2.00000
21 -6.6536 2.00000
22 -6.4274 2.00003
23 -6.4136 2.00004
24 -6.1079 2.03495
25 -5.9187 1.96907
26 0.0022 0.00000
27 0.3120 0.00000
28 0.5187 0.00000
29 0.6744 0.00000
30 0.8096 0.00000
31 1.0152 0.00000
32 1.1744 0.00000
33 1.3247 0.00000
34 1.4190 0.00000
35 1.7099 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1553 2.00000
2 -23.9453 2.00000
3 -23.6230 2.00000
4 -23.3174 2.00000
5 -14.0931 2.00000
6 -13.3095 2.00000
7 -12.4988 2.00000
8 -11.5108 2.00000
9 -10.4647 2.00000
10 -9.8539 2.00000
11 -9.4482 2.00000
12 -9.1625 2.00000
13 -8.9898 2.00000
14 -8.7477 2.00000
15 -8.2751 2.00000
16 -8.0668 2.00000
17 -7.8691 2.00000
18 -7.6386 2.00000
19 -7.2293 2.00000
20 -6.7863 2.00000
21 -6.6537 2.00000
22 -6.4262 2.00003
23 -6.4137 2.00004
24 -6.1142 2.03230
25 -5.9131 1.95287
26 -0.1142 0.00000
27 0.2697 0.00000
28 0.6301 0.00000
29 0.6626 0.00000
30 0.8349 0.00000
31 1.0305 0.00000
32 1.2650 0.00000
33 1.3860 0.00000
34 1.5376 0.00000
35 1.6518 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1553 2.00000
2 -23.9454 2.00000
3 -23.6230 2.00000
4 -23.3174 2.00000
5 -14.0934 2.00000
6 -13.3096 2.00000
7 -12.4982 2.00000
8 -11.5109 2.00000
9 -10.4660 2.00000
10 -9.8534 2.00000
11 -9.4468 2.00000
12 -9.1616 2.00000
13 -8.9909 2.00000
14 -8.7510 2.00000
15 -8.2752 2.00000
16 -8.0623 2.00000
17 -7.8676 2.00000
18 -7.6362 2.00000
19 -7.2308 2.00000
20 -6.7872 2.00000
21 -6.6534 2.00000
22 -6.4318 2.00002
23 -6.4136 2.00004
24 -6.1073 2.03521
25 -5.9225 1.97906
26 -0.0193 0.00000
27 0.2635 0.00000
28 0.5944 0.00000
29 0.6473 0.00000
30 0.8004 0.00000
31 1.0509 0.00000
32 1.2201 0.00000
33 1.3599 0.00000
34 1.4807 0.00000
35 1.7124 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1550 2.00000
2 -23.9450 2.00000
3 -23.6226 2.00000
4 -23.3170 2.00000
5 -14.0930 2.00000
6 -13.3093 2.00000
7 -12.4987 2.00000
8 -11.5105 2.00000
9 -10.4631 2.00000
10 -9.8543 2.00000
11 -9.4492 2.00000
12 -9.1611 2.00000
13 -8.9889 2.00000
14 -8.7478 2.00000
15 -8.2749 2.00000
16 -8.0661 2.00000
17 -7.8691 2.00000
18 -7.6374 2.00000
19 -7.2294 2.00000
20 -6.7867 2.00000
21 -6.6527 2.00000
22 -6.4274 2.00003
23 -6.4134 2.00004
24 -6.1077 2.03502
25 -5.9180 1.96693
26 -0.0119 0.00000
27 0.2984 0.00000
28 0.5565 0.00000
29 0.7204 0.00000
30 0.9078 0.00000
31 1.0911 0.00000
32 1.1957 0.00000
33 1.3371 0.00000
34 1.3831 0.00000
35 1.6865 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
13.682 -16.764 -0.028 -0.015 0.002 0.035 0.019 -0.003
-16.764 20.570 0.035 0.019 -0.003 -0.045 -0.024 0.004
-0.028 0.035 -10.246 0.027 -0.050 12.655 -0.036 0.066
-0.015 0.019 0.027 -10.258 0.068 -0.036 12.672 -0.091
0.002 -0.003 -0.050 0.068 -10.332 0.066 -0.091 12.770
0.035 -0.045 12.655 -0.036 0.066 -15.551 0.048 -0.089
0.019 -0.024 -0.036 12.672 -0.091 0.048 -15.572 0.122
-0.003 0.004 0.066 -0.091 12.770 -0.089 0.122 -15.705
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.097 0.051 -0.008 0.039 0.021 -0.003
0.583 0.140 0.090 0.049 -0.008 0.017 0.009 -0.002
0.097 0.090 2.280 -0.054 0.100 0.283 -0.036 0.068
0.051 0.049 -0.054 2.310 -0.138 -0.036 0.300 -0.094
-0.008 -0.008 0.100 -0.138 2.456 0.068 -0.094 0.400
0.039 0.017 0.283 -0.036 0.068 0.040 -0.010 0.019
0.021 0.009 -0.036 0.300 -0.094 -0.010 0.045 -0.026
-0.003 -0.002 0.068 -0.094 0.400 0.019 -0.026 0.074
------------------------ 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 -92.77599 875.83681 65.53622 57.26679 -133.83743 -595.11528
Hartree 672.17929 1337.98412 810.29175 25.90793 -67.75517 -446.35983
E(xc) -204.23761 -203.58397 -204.17163 0.09084 -0.20882 -0.20998
Local -1164.90008 -2775.38979 -1455.05084 -80.73847 191.84561 1038.21969
n-local 16.18911 16.54133 17.33198 -0.28870 -0.16560 0.74561
augment 7.66700 6.93661 7.06515 -0.03069 0.49854 -0.22887
Kinetic 755.27174 731.20528 748.05681 -2.30899 9.87240 2.81492
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0734809 -2.9365409 -3.4075124 -0.1013031 0.2495331 -0.1337539
in kB -4.9242614 -4.7048592 -5.4594392 -0.1623056 0.3997963 -0.2142975
external PRESSURE = -5.0295199 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
-----------------------------------------------------------------------------------------------
-.348E+02 0.152E+03 0.544E+02 0.357E+02 -.163E+03 -.606E+02 -.987E+00 0.114E+02 0.625E+01 0.109E-03 -.189E-03 0.165E-03
-.142E+02 -.421E+02 0.127E+03 -.160E+01 0.388E+02 -.138E+03 0.158E+02 0.328E+01 0.109E+02 0.985E-03 0.416E-03 0.581E-03
0.465E+02 0.825E+02 -.154E+03 -.406E+02 -.900E+02 0.170E+03 -.589E+01 0.748E+01 -.160E+02 -.365E-03 -.444E-04 0.857E-04
-.878E+01 -.174E+03 -.182E+02 0.422E+02 0.188E+03 0.294E+02 -.338E+02 -.143E+02 -.116E+02 -.110E-04 0.583E-03 0.210E-03
0.945E+02 0.145E+03 0.494E+01 -.970E+02 -.148E+03 -.546E+01 0.252E+01 0.260E+01 0.494E+00 -.224E-03 -.215E-03 0.172E-03
-.154E+03 0.657E+02 0.306E+02 0.158E+03 -.664E+02 -.307E+02 -.409E+01 0.731E+00 0.140E+00 0.640E-03 -.104E-02 0.452E-03
0.955E+02 -.497E+02 -.134E+03 -.975E+02 0.515E+02 0.136E+03 0.218E+01 -.162E+01 -.223E+01 -.157E-03 0.359E-03 0.452E-04
-.501E+02 -.141E+03 0.445E+02 0.509E+02 0.145E+03 -.445E+02 -.813E+00 -.338E+01 0.423E-03 0.180E-03 0.135E-02 0.296E-04
0.316E+01 0.455E+02 -.204E+02 -.280E+01 -.483E+02 0.218E+02 -.364E+00 0.282E+01 -.144E+01 -.662E-04 -.842E-04 0.197E-04
0.436E+02 0.158E+02 0.275E+02 -.461E+02 -.158E+02 -.294E+02 0.245E+01 -.210E-01 0.194E+01 -.627E-04 -.264E-04 0.244E-04
-.297E+02 0.290E+02 0.350E+02 0.310E+02 -.308E+02 -.375E+02 -.128E+01 0.177E+01 0.236E+01 0.582E-04 -.697E-04 0.401E-04
-.445E+02 0.139E+01 -.271E+02 0.466E+02 -.866E+00 0.295E+02 -.212E+01 -.517E+00 -.227E+01 0.549E-04 -.369E-04 0.116E-04
0.494E+02 -.683E+01 -.131E+02 -.526E+02 0.692E+01 0.131E+02 0.314E+01 -.132E+00 0.472E-02 -.190E-04 0.286E-04 0.272E-04
-.733E+01 -.141E+02 -.470E+02 0.867E+01 0.149E+02 0.499E+02 -.133E+01 -.715E+00 -.288E+01 -.459E-04 0.531E-04 0.134E-04
0.243E+02 -.301E+02 0.199E+02 -.270E+02 0.316E+02 -.206E+02 0.267E+01 -.143E+01 0.760E+00 0.187E-05 0.100E-03 0.251E-04
-.291E+02 -.186E+02 0.299E+02 0.312E+02 0.192E+02 -.321E+02 -.209E+01 -.574E+00 0.222E+01 -.967E-05 0.785E-04 -.421E-05
-.237E+02 -.278E+02 -.241E+02 0.248E+02 0.289E+02 0.269E+02 -.105E+01 -.111E+01 -.275E+01 -.417E-04 0.658E-04 -.208E-04
0.602E+02 -.373E+02 0.711E+02 -.641E+02 0.389E+02 -.769E+02 0.435E+01 -.172E+01 0.632E+01 0.609E-04 0.380E-04 0.161E-03
-----------------------------------------------------------------------------------------------
0.207E+02 -.453E+01 0.778E+01 0.142E-13 -.284E-13 0.568E-13 -.207E+02 0.453E+01 -.778E+01 0.109E-02 0.137E-02 0.204E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.56624 2.67119 4.90363 -0.041898 -0.013172 0.064597
5.33470 4.94836 3.68621 -0.014548 -0.027690 -0.023172
3.04626 3.51097 6.99916 -0.007340 0.002375 -0.052262
3.15531 6.17428 6.31100 -0.462750 -0.030902 -0.393476
3.23872 2.38276 5.82079 0.000129 -0.015861 -0.020987
5.82802 3.51329 4.29776 0.068118 -0.055355 0.054496
2.56617 5.03902 7.38151 0.134980 0.135992 -0.252628
5.64272 6.56620 3.61628 -0.034334 0.028624 -0.063411
3.40710 1.06378 6.49182 -0.003234 0.071764 -0.043045
2.06367 2.39886 4.90015 -0.007895 -0.004288 0.057168
6.41638 2.70058 3.20833 0.006594 -0.052581 -0.094357
6.82777 3.76255 5.37117 0.026540 0.010840 0.092293
1.07858 5.09900 7.37362 -0.054991 -0.040539 0.040885
3.16755 5.36293 8.69298 0.005230 0.021976 0.057387
4.36789 7.24173 3.26286 -0.084848 0.076856 -0.008060
6.65213 6.83842 2.55323 0.025500 0.003541 -0.037661
6.15236 7.08504 4.91211 0.039008 0.000184 0.097368
2.58927 6.36621 5.52795 0.405738 -0.111764 0.524866
-----------------------------------------------------------------------------------
total drift: 0.003433 -0.003579 -0.000270
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4038496037 eV
energy without entropy= -90.4239211694 energy(sigma->0) = -90.41054013
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.985 0.004 4.221
2 1.235 2.975 0.005 4.215
3 1.236 2.973 0.005 4.214
4 1.247 2.929 0.010 4.186
5 0.669 0.954 0.308 1.931
6 0.670 0.964 0.315 1.949
7 0.675 0.958 0.294 1.928
8 0.688 0.982 0.204 1.875
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.150 0.005 0.000 0.156
--------------------------------------------------
tot 9.17 15.73 1.15 26.05
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 160.718
User time (sec): 159.878
System time (sec): 0.840
Elapsed time (sec): 160.783
Maximum memory used (kb): 891624.
Average memory used (kb): N/A
Minor page faults: 176984
Major page faults: 0
Voluntary context switches: 4006