./iterations/neb0_image02_iter135_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 02:46:50
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 0.467 0.242 0.483- 6 1.64 5 1.64
2 0.536 0.479 0.374- 6 1.64 8 1.65
3 0.326 0.370 0.674- 5 1.64 7 1.64
4 0.274 0.628 0.600- 18 0.96 7 1.66
5 0.329 0.242 0.572- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.592 0.336 0.431- 11 1.49 12 1.49 2 1.64 1 1.64
7 0.260 0.513 0.719- 13 1.49 14 1.49 3 1.64 4 1.66
8 0.539 0.643 0.373- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.329 0.118 0.654- 5 1.49
10 0.212 0.247 0.480- 5 1.49
11 0.659 0.262 0.320- 6 1.49
12 0.684 0.362 0.545- 6 1.49
13 0.114 0.494 0.740- 7 1.49
14 0.331 0.557 0.842- 7 1.49
15 0.402 0.694 0.342- 8 1.49
16 0.634 0.691 0.269- 8 1.49
17 0.582 0.696 0.506- 8 1.50
18 0.340 0.698 0.608- 4 0.96
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)
0.467324110 0.242055480 0.482877620
0.535685470 0.478697460 0.373557480
0.326491740 0.370233550 0.673692830
0.274475690 0.628269880 0.600137750
0.329206280 0.241890200 0.571947660
0.591732480 0.335753900 0.430917300
0.259702860 0.513345730 0.719000880
0.538576020 0.643386560 0.372680870
0.329103040 0.117649760 0.653652640
0.211911880 0.246856970 0.480247980
0.658733340 0.262301140 0.320212300
0.683719870 0.362458670 0.545176850
0.113687900 0.494440530 0.739530430
0.331139210 0.556736740 0.842175800
0.401822320 0.693692730 0.342278970
0.634266880 0.690529280 0.268892460
0.582166630 0.695916700 0.506057050
0.340340390 0.698302700 0.608021170
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)
0.46732411 0.24205548 0.48287762
0.53568547 0.47869746 0.37355748
0.32649174 0.37023355 0.67369283
0.27447569 0.62826988 0.60013775
0.32920628 0.24189020 0.57194766
0.59173248 0.33575390 0.43091730
0.25970286 0.51334573 0.71900088
0.53857602 0.64338656 0.37268087
0.32910304 0.11764976 0.65365264
0.21191188 0.24685697 0.48024798
0.65873334 0.26230114 0.32021230
0.68371987 0.36245867 0.54517685
0.11368790 0.49444053 0.73953043
0.33113921 0.55673674 0.84217580
0.40182232 0.69369273 0.34227897
0.63426688 0.69052928 0.26889246
0.58216663 0.69591670 0.50605705
0.34034039 0.69830270 0.60802117
position of ions in cartesian coordinates (Angst):
4.67324110 2.42055480 4.82877620
5.35685470 4.78697460 3.73557480
3.26491740 3.70233550 6.73692830
2.74475690 6.28269880 6.00137750
3.29206280 2.41890200 5.71947660
5.91732480 3.35753900 4.30917300
2.59702860 5.13345730 7.19000880
5.38576020 6.43386560 3.72680870
3.29103040 1.17649760 6.53652640
2.11911880 2.46856970 4.80247980
6.58733340 2.62301140 3.20212300
6.83719870 3.62458670 5.45176850
1.13687900 4.94440530 7.39530430
3.31139210 5.56736740 8.42175800
4.01822320 6.93692730 3.42278970
6.34266880 6.90529280 2.68892460
5.82166630 6.95916700 5.06057050
3.40340390 6.98302700 6.08021170
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3644833E+03 (-0.1432919E+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 = 887.27268426
-Hartree energ DENC = -2681.58784957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87472111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00012350
eigenvalues EBANDS = -273.80097176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.48327853 eV
energy without entropy = 364.48340203 energy(sigma->0) = 364.48331970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.3606075E+03 (-0.3462492E+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 = 887.27268426
-Hartree energ DENC = -2681.58784957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87472111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00240793
eigenvalues EBANDS = -634.41099717
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.87578455 eV
energy without entropy = 3.87337663 energy(sigma->0) = 3.87498191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9948062E+02 (-0.9914735E+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 = 887.27268426
-Hartree energ DENC = -2681.58784957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87472111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01922040
eigenvalues EBANDS = -733.90842645
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.60483226 eV
energy without entropy = -95.62405266 energy(sigma->0) = -95.61123906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4612064E+01 (-0.4600636E+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 = 887.27268426
-Hartree energ DENC = -2681.58784957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87472111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02549711
eigenvalues EBANDS = -738.52676709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21689618 eV
energy without entropy = -100.24239329 energy(sigma->0) = -100.22539522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8863259E-01 (-0.8859115E-01)
number of electron 49.9999951 magnetization
augmentation part 2.6742034 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01
rms(prec ) = 0.27337E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2681.58784957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87472111
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02505017
eigenvalues EBANDS = -738.61495274
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30552877 eV
energy without entropy = -100.33057894 energy(sigma->0) = -100.31387883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8631445E+01 (-0.3098962E+01)
number of electron 49.9999961 magnetization
augmentation part 2.1123551 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1677
1.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2784.74832093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63458193
PAW double counting = 3104.33707239 -3042.75364189
entropy T*S EENTRO = 0.02166529
eigenvalues EBANDS = -632.07327605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67408379 eV
energy without entropy = -91.69574908 energy(sigma->0) = -91.68130556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8147207E+00 (-0.1852934E+00)
number of electron 49.9999964 magnetization
augmentation part 2.0237538 magnetization
Broyden mixing:
rms(total) = 0.48378E+00 rms(broyden)= 0.48371E+00
rms(prec ) = 0.59079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2590
1.1456 1.3724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2811.11810211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72783479
PAW double counting = 4732.22445003 -4670.75599084
entropy T*S EENTRO = 0.01998753
eigenvalues EBANDS = -606.86537791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.85936305 eV
energy without entropy = -90.87935058 energy(sigma->0) = -90.86602556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3835182E+00 (-0.5565006E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0474639 magnetization
Broyden mixing:
rms(total) = 0.16928E+00 rms(broyden)= 0.16926E+00
rms(prec ) = 0.23117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.2045 1.1001 1.1001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2826.02480710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95336096
PAW double counting = 5436.50143440 -5375.03406451
entropy T*S EENTRO = 0.01886059
eigenvalues EBANDS = -592.79846470
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.47584490 eV
energy without entropy = -90.49470549 energy(sigma->0) = -90.48213176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8909377E-01 (-0.1395227E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0507025 magnetization
Broyden mixing:
rms(total) = 0.43226E-01 rms(broyden)= 0.43203E-01
rms(prec ) = 0.86601E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
2.3736 1.1066 1.1066 1.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2842.29237987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99652287
PAW double counting = 5748.21780158 -5686.80781469
entropy T*S EENTRO = 0.01848679
eigenvalues EBANDS = -577.42720328
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38675113 eV
energy without entropy = -90.40523793 energy(sigma->0) = -90.39291340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5932990E-02 (-0.4906839E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0396949 magnetization
Broyden mixing:
rms(total) = 0.32642E-01 rms(broyden)= 0.32628E-01
rms(prec ) = 0.55089E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5319
2.2627 2.2627 0.9069 1.1136 1.1136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2851.27015229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37050442
PAW double counting = 5782.72427656 -5721.32848975
entropy T*S EENTRO = 0.01794561
eigenvalues EBANDS = -568.80273816
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38081814 eV
energy without entropy = -90.39876375 energy(sigma->0) = -90.38680001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3547546E-02 (-0.7197457E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0416823 magnetization
Broyden mixing:
rms(total) = 0.14988E-01 rms(broyden)= 0.14986E-01
rms(prec ) = 0.33820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5460
2.6884 1.9224 1.0949 1.0949 1.2378 1.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2852.19841749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31928755
PAW double counting = 5731.22052821 -5669.79261183
entropy T*S EENTRO = 0.01792853
eigenvalues EBANDS = -567.85891611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38436569 eV
energy without entropy = -90.40229422 energy(sigma->0) = -90.39034187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3439047E-02 (-0.8069744E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0465297 magnetization
Broyden mixing:
rms(total) = 0.13747E-01 rms(broyden)= 0.13735E-01
rms(prec ) = 0.24216E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5259
2.6399 2.6399 0.9607 1.1370 1.1370 1.0834 1.0834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2854.64583094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38794113
PAW double counting = 5728.18749884 -5666.74485049
entropy T*S EENTRO = 0.01792201
eigenvalues EBANDS = -565.49832074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38780474 eV
energy without entropy = -90.40572675 energy(sigma->0) = -90.39377874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.2712278E-02 (-0.1861860E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0451744 magnetization
Broyden mixing:
rms(total) = 0.82525E-02 rms(broyden)= 0.82510E-02
rms(prec ) = 0.15429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6526
3.3318 2.5650 2.0752 0.9310 1.0877 1.0877 1.0713 1.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2855.52753785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37108298
PAW double counting = 5707.32400442 -5645.87843832
entropy T*S EENTRO = 0.01778675
eigenvalues EBANDS = -564.60525046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39051701 eV
energy without entropy = -90.40830376 energy(sigma->0) = -90.39644593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3033570E-02 (-0.1352306E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0437860 magnetization
Broyden mixing:
rms(total) = 0.61898E-02 rms(broyden)= 0.61870E-02
rms(prec ) = 0.96993E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.3438 2.4196 2.4196 1.1367 1.1367 1.0512 0.8882 0.9838 0.9838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.02572075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40998424
PAW double counting = 5719.31011636 -5657.86534422
entropy T*S EENTRO = 0.01767235
eigenvalues EBANDS = -563.14809403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39355059 eV
energy without entropy = -90.41122294 energy(sigma->0) = -90.39944137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2234149E-02 (-0.4045443E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0427403 magnetization
Broyden mixing:
rms(total) = 0.46849E-02 rms(broyden)= 0.46836E-02
rms(prec ) = 0.69038E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7800
5.1987 2.6744 2.3235 1.4838 1.0551 1.0551 1.0780 1.0780 0.9267 0.9267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.59861265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42600824
PAW double counting = 5724.85072726 -5663.40911138
entropy T*S EENTRO = 0.01767949
eigenvalues EBANDS = -562.59031114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39578473 eV
energy without entropy = -90.41346422 energy(sigma->0) = -90.40167790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1471121E-02 (-0.7370813E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0446958 magnetization
Broyden mixing:
rms(total) = 0.32885E-02 rms(broyden)= 0.32842E-02
rms(prec ) = 0.46431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8835
5.9256 2.9817 2.6551 1.8133 1.0248 1.0248 1.1466 1.1466 1.1944 0.9251
0.8809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.50119965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40894204
PAW double counting = 5718.44382994 -5656.99749208
entropy T*S EENTRO = 0.01770663
eigenvalues EBANDS = -562.67687820
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39725586 eV
energy without entropy = -90.41496248 energy(sigma->0) = -90.40315806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8617035E-03 (-0.1490497E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0447420 magnetization
Broyden mixing:
rms(total) = 0.22951E-02 rms(broyden)= 0.22948E-02
rms(prec ) = 0.28954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8820
6.5203 3.1371 2.5067 2.1447 1.0303 1.0303 1.1330 1.1330 1.1541 0.9080
0.9436 0.9436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.57525077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40912111
PAW double counting = 5720.84141951 -5659.39543702
entropy T*S EENTRO = 0.01767650
eigenvalues EBANDS = -562.60348235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39811756 eV
energy without entropy = -90.41579406 energy(sigma->0) = -90.40400973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1977496E-03 (-0.6573556E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0444771 magnetization
Broyden mixing:
rms(total) = 0.10013E-02 rms(broyden)= 0.10004E-02
rms(prec ) = 0.13427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8965
6.7388 3.2036 2.4183 2.4183 1.0491 1.0491 1.4705 1.1979 1.1979 1.0719
1.0719 0.8836 0.8836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.53926539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40679558
PAW double counting = 5720.92027047 -5659.47423073
entropy T*S EENTRO = 0.01766966
eigenvalues EBANDS = -562.63739036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39831531 eV
energy without entropy = -90.41598497 energy(sigma->0) = -90.40420520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 554
total energy-change (2. order) :-0.1687165E-03 (-0.3442172E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0440837 magnetization
Broyden mixing:
rms(total) = 0.50197E-03 rms(broyden)= 0.50103E-03
rms(prec ) = 0.70952E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9374
7.3029 4.0651 2.6300 2.3321 1.6949 1.0311 1.0311 1.1230 1.1230 1.0727
1.0727 0.9455 0.8494 0.8494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.54903097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40793224
PAW double counting = 5722.31490668 -5660.86931238
entropy T*S EENTRO = 0.01765855
eigenvalues EBANDS = -562.62847361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39848403 eV
energy without entropy = -90.41614257 energy(sigma->0) = -90.40437021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.3923728E-04 (-0.3907904E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0440687 magnetization
Broyden mixing:
rms(total) = 0.51700E-03 rms(broyden)= 0.51694E-03
rms(prec ) = 0.64865E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9073
7.4619 4.0715 2.6164 2.1609 1.9351 1.0968 1.0968 1.0934 1.0934 1.1431
1.1431 0.9693 0.8974 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.54891084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40793887
PAW double counting = 5722.55966946 -5661.11408776
entropy T*S EENTRO = 0.01765794
eigenvalues EBANDS = -562.62862639
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39852326 eV
energy without entropy = -90.41618120 energy(sigma->0) = -90.40440924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 434
total energy-change (2. order) :-0.2920825E-04 (-0.6763563E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0440519 magnetization
Broyden mixing:
rms(total) = 0.61339E-03 rms(broyden)= 0.61324E-03
rms(prec ) = 0.77375E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9631
7.7265 4.4496 2.7392 2.4293 2.3227 1.6226 1.0358 1.0358 1.0994 1.0994
1.0935 1.0935 0.9536 0.9536 0.8774 0.8774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.55251362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40844059
PAW double counting = 5722.15517148 -5660.70979830
entropy T*S EENTRO = 0.01766337
eigenvalues EBANDS = -562.62535146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39855247 eV
energy without entropy = -90.41621584 energy(sigma->0) = -90.40444026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.2351471E-04 (-0.5057278E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0441124 magnetization
Broyden mixing:
rms(total) = 0.25987E-03 rms(broyden)= 0.25976E-03
rms(prec ) = 0.32659E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9449
7.7743 4.6447 2.7925 2.7925 2.2095 1.8256 1.0377 1.0377 1.0571 1.0571
1.1173 1.1173 1.0022 1.0022 0.8862 0.8862 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.53396083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40750620
PAW double counting = 5721.29900061 -5659.85344685
entropy T*S EENTRO = 0.01766716
eigenvalues EBANDS = -562.64317773
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39857599 eV
energy without entropy = -90.41624315 energy(sigma->0) = -90.40446504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.3020784E-05 (-0.5606762E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0441124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 887.27268426
-Hartree energ DENC = -2857.52526449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40694956
PAW double counting = 5721.09897369 -5659.65325055
entropy T*S EENTRO = 0.01766497
eigenvalues EBANDS = -562.65148765
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39857901 eV
energy without entropy = -90.41624397 energy(sigma->0) = -90.40446733
--------------------------------------------------------------------------------------------------------
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 -79.6521 2 -79.6521 3 -79.6812 4 -79.6266 5 -93.1063
6 -93.0830 7 -93.0147 8 -92.7649 9 -39.6552 10 -39.6422
11 -39.6309 12 -39.6064 13 -39.5991 14 -39.6637 15 -39.6845
16 -39.7017 17 -39.7890 18 -44.0439
E-fermi : -5.7653 XC(G=0): -2.6555 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2142 2.00000
2 -23.9896 2.00000
3 -23.6610 2.00000
4 -23.3333 2.00000
5 -14.0669 2.00000
6 -13.4152 2.00000
7 -12.6012 2.00000
8 -11.5749 2.00000
9 -10.5245 2.00000
10 -9.8042 2.00000
11 -9.4357 2.00000
12 -9.3310 2.00000
13 -8.9679 2.00000
14 -8.5921 2.00000
15 -8.4850 2.00000
16 -8.1802 2.00000
17 -7.8689 2.00000
18 -7.6140 2.00000
19 -7.0964 2.00000
20 -6.8780 2.00000
21 -6.7359 2.00000
22 -6.4901 2.00000
23 -6.3822 2.00012
24 -6.1472 2.02119
25 -5.9245 1.97797
26 -0.0042 0.00000
27 0.0757 0.00000
28 0.5690 0.00000
29 0.6263 0.00000
30 0.7098 0.00000
31 1.1546 0.00000
32 1.3851 0.00000
33 1.5242 0.00000
34 1.5825 0.00000
35 1.7547 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2148 2.00000
2 -23.9901 2.00000
3 -23.6614 2.00000
4 -23.3338 2.00000
5 -14.0671 2.00000
6 -13.4155 2.00000
7 -12.6016 2.00000
8 -11.5753 2.00000
9 -10.5240 2.00000
10 -9.8044 2.00000
11 -9.4379 2.00000
12 -9.3315 2.00000
13 -8.9677 2.00000
14 -8.5926 2.00000
15 -8.4847 2.00000
16 -8.1801 2.00000
17 -7.8698 2.00000
18 -7.6144 2.00000
19 -7.0993 2.00000
20 -6.8792 2.00000
21 -6.7369 2.00000
22 -6.4910 2.00000
23 -6.3842 2.00011
24 -6.1419 2.02293
25 -5.9297 1.99087
26 0.0869 0.00000
27 0.1214 0.00000
28 0.5360 0.00000
29 0.6751 0.00000
30 0.7537 0.00000
31 0.9180 0.00000
32 1.3005 0.00000
33 1.4407 0.00000
34 1.6568 0.00000
35 1.7366 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2148 2.00000
2 -23.9900 2.00000
3 -23.6615 2.00000
4 -23.3338 2.00000
5 -14.0665 2.00000
6 -13.4153 2.00000
7 -12.6033 2.00000
8 -11.5757 2.00000
9 -10.5214 2.00000
10 -9.8041 2.00000
11 -9.4358 2.00000
12 -9.3353 2.00000
13 -8.9676 2.00000
14 -8.5919 2.00000
15 -8.4881 2.00000
16 -8.1820 2.00000
17 -7.8712 2.00000
18 -7.6132 2.00000
19 -7.0964 2.00000
20 -6.8778 2.00000
21 -6.7338 2.00000
22 -6.4962 2.00000
23 -6.3808 2.00012
24 -6.1474 2.02112
25 -5.9195 1.96453
26 0.0083 0.00000
27 0.1022 0.00000
28 0.5092 0.00000
29 0.6398 0.00000
30 0.9475 0.00000
31 1.0076 0.00000
32 1.0865 0.00000
33 1.5215 0.00000
34 1.5908 0.00000
35 1.6714 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2148 2.00000
2 -23.9901 2.00000
3 -23.6613 2.00000
4 -23.3337 2.00000
5 -14.0672 2.00000
6 -13.4154 2.00000
7 -12.6017 2.00000
8 -11.5756 2.00000
9 -10.5244 2.00000
10 -9.8049 2.00000
11 -9.4371 2.00000
12 -9.3312 2.00000
13 -8.9679 2.00000
14 -8.5919 2.00000
15 -8.4854 2.00000
16 -8.1808 2.00000
17 -7.8698 2.00000
18 -7.6149 2.00000
19 -7.0986 2.00000
20 -6.8761 2.00000
21 -6.7367 2.00000
22 -6.4913 2.00000
23 -6.3837 2.00011
24 -6.1478 2.02099
25 -5.9258 1.98124
26 0.0850 0.00000
27 0.1195 0.00000
28 0.5039 0.00000
29 0.6674 0.00000
30 0.7247 0.00000
31 1.0454 0.00000
32 1.2214 0.00000
33 1.4710 0.00000
34 1.6318 0.00000
35 1.6634 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2147 2.00000
2 -23.9901 2.00000
3 -23.6615 2.00000
4 -23.3337 2.00000
5 -14.0665 2.00000
6 -13.4153 2.00000
7 -12.6034 2.00000
8 -11.5754 2.00000
9 -10.5206 2.00000
10 -9.8039 2.00000
11 -9.4375 2.00000
12 -9.3353 2.00000
13 -8.9670 2.00000
14 -8.5918 2.00000
15 -8.4875 2.00000
16 -8.1814 2.00000
17 -7.8715 2.00000
18 -7.6127 2.00000
19 -7.0982 2.00000
20 -6.8785 2.00000
21 -6.7338 2.00000
22 -6.4966 2.00000
23 -6.3822 2.00012
24 -6.1412 2.02315
25 -5.9240 1.97667
26 0.0671 0.00000
27 0.1423 0.00000
28 0.5745 0.00000
29 0.6760 0.00000
30 0.8229 0.00000
31 1.0354 0.00000
32 1.1761 0.00000
33 1.3174 0.00000
34 1.5157 0.00000
35 1.6172 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2147 2.00000
2 -23.9901 2.00000
3 -23.6613 2.00000
4 -23.3339 2.00000
5 -14.0666 2.00000
6 -13.4151 2.00000
7 -12.6035 2.00000
8 -11.5758 2.00000
9 -10.5209 2.00000
10 -9.8045 2.00000
11 -9.4366 2.00000
12 -9.3350 2.00000
13 -8.9670 2.00000
14 -8.5912 2.00000
15 -8.4881 2.00000
16 -8.1821 2.00000
17 -7.8715 2.00000
18 -7.6131 2.00000
19 -7.0976 2.00000
20 -6.8755 2.00000
21 -6.7334 2.00000
22 -6.4970 2.00000
23 -6.3818 2.00012
24 -6.1475 2.02112
25 -5.9197 1.96490
26 0.0704 0.00000
27 0.1407 0.00000
28 0.5104 0.00000
29 0.6860 0.00000
30 0.8174 0.00000
31 1.0349 0.00000
32 1.1745 0.00000
33 1.3557 0.00000
34 1.5235 0.00000
35 1.6781 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2148 2.00000
2 -23.9900 2.00000
3 -23.6613 2.00000
4 -23.3339 2.00000
5 -14.0671 2.00000
6 -13.4154 2.00000
7 -12.6018 2.00000
8 -11.5754 2.00000
9 -10.5235 2.00000
10 -9.8047 2.00000
11 -9.4386 2.00000
12 -9.3312 2.00000
13 -8.9672 2.00000
14 -8.5917 2.00000
15 -8.4846 2.00000
16 -8.1803 2.00000
17 -7.8703 2.00000
18 -7.6148 2.00000
19 -7.1008 2.00000
20 -6.8767 2.00000
21 -6.7367 2.00000
22 -6.4918 2.00000
23 -6.3849 2.00011
24 -6.1417 2.02298
25 -5.9298 1.99101
26 0.0974 0.00000
27 0.2044 0.00000
28 0.5906 0.00000
29 0.6518 0.00000
30 0.8136 0.00000
31 0.9692 0.00000
32 1.2293 0.00000
33 1.3241 0.00000
34 1.4630 0.00000
35 1.6489 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2144 2.00000
2 -23.9896 2.00000
3 -23.6609 2.00000
4 -23.3334 2.00000
5 -14.0664 2.00000
6 -13.4150 2.00000
7 -12.6033 2.00000
8 -11.5752 2.00000
9 -10.5199 2.00000
10 -9.8040 2.00000
11 -9.4380 2.00000
12 -9.3348 2.00000
13 -8.9660 2.00000
14 -8.5906 2.00000
15 -8.4870 2.00000
16 -8.1812 2.00000
17 -7.8716 2.00000
18 -7.6123 2.00000
19 -7.0992 2.00000
20 -6.8756 2.00000
21 -6.7328 2.00000
22 -6.4971 2.00000
23 -6.3823 2.00012
24 -6.1406 2.02335
25 -5.9234 1.97505
26 0.1217 0.00000
27 0.1734 0.00000
28 0.5678 0.00000
29 0.6333 0.00000
30 0.9222 0.00000
31 1.1101 0.00000
32 1.1645 0.00000
33 1.3168 0.00000
34 1.4631 0.00000
35 1.6175 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
13.674 -16.754 -0.044 -0.018 0.006 0.056 0.022 -0.008
-16.754 20.557 0.057 0.022 -0.008 -0.071 -0.028 0.010
-0.044 0.057 -10.245 0.017 -0.040 12.654 -0.022 0.053
-0.018 0.022 0.017 -10.248 0.064 -0.022 12.658 -0.085
0.006 -0.008 -0.040 0.064 -10.332 0.053 -0.085 12.770
0.056 -0.071 12.654 -0.022 0.053 -15.549 0.030 -0.071
0.022 -0.028 -0.022 12.658 -0.085 0.030 -15.554 0.115
-0.008 0.010 0.053 -0.085 12.770 -0.071 0.115 -15.705
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.155 0.060 -0.022 0.062 0.024 -0.009
0.573 0.140 0.144 0.057 -0.021 0.028 0.011 -0.004
0.155 0.144 2.277 -0.033 0.079 0.285 -0.023 0.054
0.060 0.057 -0.033 2.295 -0.127 -0.023 0.291 -0.088
-0.022 -0.021 0.079 -0.127 2.447 0.054 -0.088 0.403
0.062 0.028 0.285 -0.023 0.054 0.040 -0.007 0.015
0.024 0.011 -0.023 0.291 -0.088 -0.007 0.043 -0.025
-0.009 -0.004 0.054 -0.088 0.403 0.015 -0.025 0.075
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -29.51583 1019.62184 -102.83540 -36.26051 -85.26245 -591.90961
Hartree 727.29747 1423.50560 706.74875 -52.96253 -53.98780 -433.02921
E(xc) -204.28515 -203.41551 -204.43817 0.13869 -0.05881 -0.26942
Local -1280.79095 -2990.28959 -1199.35968 100.08771 137.34567 1015.29660
n-local 16.98192 16.46699 15.73655 0.28336 -0.24574 -0.29677
augment 7.42268 6.15166 8.24182 -0.73454 0.11140 0.31134
Kinetic 752.40825 717.46492 765.39626 -10.39585 2.25772 9.77433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9485613 -2.9610428 -2.9768123 0.1563206 0.1600190 -0.1227353
in kB -4.7241181 -4.7441156 -4.7693812 0.2504533 0.2563788 -0.1966437
external PRESSURE = -4.7458716 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
-----------------------------------------------------------------------------------------------
-.406E+02 0.183E+03 0.557E+02 0.432E+02 -.201E+03 -.629E+02 -.269E+01 0.182E+02 0.720E+01 -.214E-03 -.897E-05 0.462E-03
-.349E+02 -.409E+02 0.132E+03 0.232E+02 0.365E+02 -.143E+03 0.118E+02 0.448E+01 0.114E+02 0.866E-03 0.377E-03 0.497E-03
0.176E+02 0.561E+02 -.147E+03 -.508E+01 -.586E+02 0.159E+03 -.125E+02 0.259E+01 -.115E+02 -.482E-03 -.361E-03 -.114E-03
0.105E+03 -.141E+03 0.453E+02 -.130E+03 0.134E+03 -.716E+02 0.255E+02 0.676E+01 0.263E+02 -.426E-03 0.363E-03 0.202E-03
0.109E+03 0.138E+03 -.434E+01 -.112E+03 -.140E+03 0.419E+01 0.275E+01 0.213E+01 0.101E+00 -.749E-03 -.541E-03 0.275E-03
-.163E+03 0.611E+02 0.292E+02 0.167E+03 -.617E+02 -.289E+02 -.361E+01 0.608E+00 -.375E+00 0.118E-02 -.103E-02 0.453E-03
0.859E+02 -.419E+02 -.144E+03 -.875E+02 0.435E+02 0.147E+03 0.158E+01 -.144E+01 -.302E+01 -.298E-03 0.706E-03 -.945E-04
-.368E+02 -.144E+03 0.470E+02 0.368E+02 0.147E+03 -.474E+02 -.424E-01 -.349E+01 0.333E+00 0.318E-04 0.174E-02 0.498E-04
0.892E+01 0.433E+02 -.256E+02 -.891E+01 -.459E+02 0.274E+02 -.145E-03 0.265E+01 -.175E+01 -.683E-04 -.326E-04 -.490E-05
0.445E+02 0.148E+02 0.273E+02 -.469E+02 -.147E+02 -.292E+02 0.248E+01 -.100E+00 0.195E+01 -.392E-05 -.503E-04 0.101E-03
-.321E+02 0.262E+02 0.351E+02 0.335E+02 -.278E+02 -.375E+02 -.143E+01 0.157E+01 0.238E+01 0.676E-04 -.666E-04 0.100E-04
-.436E+02 0.508E+00 -.293E+02 0.456E+02 0.326E-01 0.317E+02 -.193E+01 -.556E+00 -.241E+01 0.622E-04 -.328E-04 0.199E-04
0.485E+02 0.413E+00 -.196E+02 -.516E+02 -.826E+00 0.201E+02 0.314E+01 0.381E+00 -.438E+00 0.133E-04 0.213E-04 0.831E-05
-.110E+02 -.167E+02 -.463E+02 0.125E+02 0.176E+02 0.489E+02 -.151E+01 -.900E+00 -.262E+01 -.390E-04 0.468E-04 0.384E-05
0.268E+02 -.272E+02 0.230E+02 -.297E+02 0.282E+02 -.237E+02 0.292E+01 -.104E+01 0.637E+00 0.598E-04 0.775E-04 0.305E-04
-.271E+02 -.230E+02 0.300E+02 0.292E+02 0.241E+02 -.322E+02 -.201E+01 -.990E+00 0.219E+01 -.337E-04 0.737E-04 0.241E-04
-.234E+02 -.286E+02 -.245E+02 0.243E+02 0.297E+02 0.272E+02 -.927E+00 -.107E+01 -.268E+01 -.335E-04 0.648E-04 -.285E-04
-.514E+02 -.837E+02 -.108E+02 0.573E+02 0.900E+02 0.113E+02 -.569E+01 -.627E+01 -.479E+00 -.301E-03 -.224E-03 -.407E-05
-----------------------------------------------------------------------------------------------
-.178E+02 -.235E+02 -.272E+02 0.000E+00 -.114E-12 -.817E-13 0.178E+02 0.235E+02 0.272E+02 -.367E-03 0.113E-02 0.189E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67324 2.42055 4.82878 -0.044743 -0.003834 -0.010592
5.35685 4.78697 3.73557 0.020893 0.010700 -0.032649
3.26492 3.70234 6.73693 -0.004868 0.057639 0.053695
2.74476 6.28270 6.00138 -0.256188 -0.268918 0.093087
3.29206 2.41890 5.71948 0.037845 -0.072163 -0.048026
5.91732 3.35754 4.30917 -0.001206 0.016757 0.002887
2.59703 5.13346 7.19001 0.011068 0.209283 -0.108908
5.38576 6.43387 3.72681 -0.041367 -0.061554 -0.016925
3.29103 1.17650 6.53653 0.002086 -0.010299 -0.005343
2.11912 2.46857 4.80248 0.005598 0.002894 -0.012998
6.58733 2.62301 3.20212 -0.017892 0.014457 0.042852
6.83720 3.62459 5.45177 0.029612 -0.016816 -0.006914
1.13688 4.94441 7.39530 0.017686 -0.034690 0.004703
3.31139 5.56737 8.42176 -0.019870 0.008963 0.021121
4.01822 6.93693 3.42279 0.018066 0.014554 -0.024542
6.34267 6.90529 2.68892 0.046567 0.032148 -0.028845
5.82167 6.95917 5.06057 -0.016650 -0.009245 0.006576
3.40340 6.98303 6.08021 0.213364 0.110123 0.070821
-----------------------------------------------------------------------------------
total drift: 0.007411 0.023474 0.007409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3985790063 eV
energy without entropy= -90.4162439739 energy(sigma->0) = -90.40446733
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.974 0.005 4.215
2 1.233 2.977 0.005 4.215
3 1.235 2.978 0.005 4.218
4 1.243 2.950 0.010 4.203
5 0.671 0.958 0.308 1.938
6 0.670 0.957 0.309 1.936
7 0.673 0.959 0.298 1.930
8 0.687 0.978 0.204 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
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 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.151
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 160.665
User time (sec): 159.869
System time (sec): 0.796
Elapsed time (sec): 160.810
Maximum memory used (kb): 892792.
Average memory used (kb): N/A
Minor page faults: 141603
Major page faults: 0
Voluntary context switches: 3511