./iterations/neb0_image01_iter116_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 01:53:27
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 0.244 0.474- 6 1.64 5 1.64
2 0.553 0.476 0.364- 6 1.64 8 1.65
3 0.331 0.380 0.661- 5 1.64 7 1.65
4 0.267 0.644 0.623- 18 0.98 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.515 0.726- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.259 0.467- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.684 0.358 0.550- 6 1.49
13 0.118 0.491 0.748- 7 1.48
14 0.337 0.544 0.851- 7 1.49
15 0.391 0.673 0.339- 8 1.49
16 0.623 0.705 0.273- 8 1.49
17 0.563 0.689 0.509- 8 1.50
18 0.351 0.694 0.616- 4 0.98
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)
0.467219760 0.244144770 0.473653850
0.553265470 0.475783890 0.363982210
0.330548080 0.379646350 0.661320200
0.267455780 0.643795260 0.622502580
0.328103350 0.249858720 0.560950690
0.598579820 0.332663380 0.429904810
0.262270430 0.515013200 0.725512340
0.532216100 0.638830170 0.371001580
0.320644590 0.125962670 0.642977060
0.213201240 0.259341080 0.466613220
0.670292380 0.254282120 0.326349620
0.683729110 0.357705360 0.549796410
0.117711900 0.491201470 0.748008360
0.336720320 0.543613510 0.851354900
0.390658870 0.673160180 0.339168800
0.623089580 0.704777780 0.273125300
0.563496840 0.688758250 0.509024280
0.350882500 0.693979780 0.615811790
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)
0.46721976 0.24414477 0.47365385
0.55326547 0.47578389 0.36398221
0.33054808 0.37964635 0.66132020
0.26745578 0.64379526 0.62250258
0.32810335 0.24985872 0.56095069
0.59857982 0.33266338 0.42990481
0.26227043 0.51501320 0.72551234
0.53221610 0.63883017 0.37100158
0.32064459 0.12596267 0.64297706
0.21320124 0.25934108 0.46661322
0.67029238 0.25428212 0.32634962
0.68372911 0.35770536 0.54979641
0.11771190 0.49120147 0.74800836
0.33672032 0.54361351 0.85135490
0.39065887 0.67316018 0.33916880
0.62308958 0.70477778 0.27312530
0.56349684 0.68875825 0.50902428
0.35088250 0.69397978 0.61581179
position of ions in cartesian coordinates (Angst):
4.67219760 2.44144770 4.73653850
5.53265470 4.75783890 3.63982210
3.30548080 3.79646350 6.61320200
2.67455780 6.43795260 6.22502580
3.28103350 2.49858720 5.60950690
5.98579820 3.32663380 4.29904810
2.62270430 5.15013200 7.25512340
5.32216100 6.38830170 3.71001580
3.20644590 1.25962670 6.42977060
2.13201240 2.59341080 4.66613220
6.70292380 2.54282120 3.26349620
6.83729110 3.57705360 5.49796410
1.17711900 4.91201470 7.48008360
3.36720320 5.43613510 8.51354900
3.90658870 6.73160180 3.39168800
6.23089580 7.04777780 2.73125300
5.63496840 6.88758250 5.09024280
3.50882500 6.93979780 6.15811790
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662065E+03 (-0.1429678E+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 = 864.08150032
-Hartree energ DENC = -2658.83128099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85932602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00489525
eigenvalues EBANDS = -271.62301537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.20645273 eV
energy without entropy = 366.21134798 energy(sigma->0) = 366.20808448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628516E+03 (-0.3495809E+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 = 864.08150032
-Hartree energ DENC = -2658.83128099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85932602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00294608
eigenvalues EBANDS = -634.48244472
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.35486470 eV
energy without entropy = 3.35191862 energy(sigma->0) = 3.35388267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9903033E+02 (-0.9868474E+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 = 864.08150032
-Hartree energ DENC = -2658.83128099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85932602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02049521
eigenvalues EBANDS = -733.53032246
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.67546391 eV
energy without entropy = -95.69595912 energy(sigma->0) = -95.68229565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4513781E+01 (-0.4504069E+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 = 864.08150032
-Hartree energ DENC = -2658.83128099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85932602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02705250
eigenvalues EBANDS = -738.05066029
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18924444 eV
energy without entropy = -100.21629694 energy(sigma->0) = -100.19826194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9037043E-01 (-0.9031769E-01)
number of electron 49.9999992 magnetization
augmentation part 2.6697938 magnetization
Broyden mixing:
rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.27300E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2658.83128099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85932602
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02658787
eigenvalues EBANDS = -738.14056609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27961488 eV
energy without entropy = -100.30620275 energy(sigma->0) = -100.28847750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8598592E+01 (-0.3104793E+01)
number of electron 49.9999993 magnetization
augmentation part 2.1060312 magnetization
Broyden mixing:
rms(total) = 0.11666E+01 rms(broyden)= 0.11662E+01
rms(prec ) = 0.12994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1673
1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2761.59988897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.61523635
PAW double counting = 3104.36681074 -3042.77664464
entropy T*S EENTRO = 0.01824447
eigenvalues EBANDS = -632.02143252
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68102305 eV
energy without entropy = -91.69926752 energy(sigma->0) = -91.68710454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8090875E+00 (-0.1817476E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0204096 magnetization
Broyden mixing:
rms(total) = 0.48375E+00 rms(broyden)= 0.48368E+00
rms(prec ) = 0.58951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.1371 1.3914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2787.53731288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.69188101
PAW double counting = 4723.41595277 -4661.93276707
entropy T*S EENTRO = 0.01683414
eigenvalues EBANDS = -607.24317506
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87193557 eV
energy without entropy = -90.88876971 energy(sigma->0) = -90.87754695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3789726E+00 (-0.5600296E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0435121 magnetization
Broyden mixing:
rms(total) = 0.16698E+00 rms(broyden)= 0.16696E+00
rms(prec ) = 0.22687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2068 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2802.53755842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93606005
PAW double counting = 5442.33760866 -5380.85659528
entropy T*S EENTRO = 0.01628423
eigenvalues EBANDS = -593.10541377
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49296302 eV
energy without entropy = -90.50924725 energy(sigma->0) = -90.49839110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8351147E-01 (-0.1348125E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0466436 magnetization
Broyden mixing:
rms(total) = 0.42699E-01 rms(broyden)= 0.42676E-01
rms(prec ) = 0.84392E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5178
2.3704 1.1077 1.1077 1.4855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2818.47947573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96392608
PAW double counting = 5750.55306829 -5689.12788306
entropy T*S EENTRO = 0.01595912
eigenvalues EBANDS = -578.05169778
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40945155 eV
energy without entropy = -90.42541067 energy(sigma->0) = -90.41477126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5158523E-02 (-0.4505961E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0357358 magnetization
Broyden mixing:
rms(total) = 0.31432E-01 rms(broyden)= 0.31419E-01
rms(prec ) = 0.53465E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5437
2.2868 2.2868 0.9108 1.1172 1.1172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2827.09628795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.32663660
PAW double counting = 5786.20903037 -5724.79778146
entropy T*S EENTRO = 0.01570135
eigenvalues EBANDS = -569.77824345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40429303 eV
energy without entropy = -90.41999438 energy(sigma->0) = -90.40952681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3876385E-02 (-0.6536537E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0379143 magnetization
Broyden mixing:
rms(total) = 0.13961E-01 rms(broyden)= 0.13959E-01
rms(prec ) = 0.32156E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5495
2.6795 1.9461 1.0325 1.1708 1.2342 1.2342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2828.15691250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28176285
PAW double counting = 5734.91153247 -5673.46799391
entropy T*S EENTRO = 0.01554894
eigenvalues EBANDS = -568.70875877
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40816941 eV
energy without entropy = -90.42371835 energy(sigma->0) = -90.41335239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3562677E-02 (-0.6848263E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0423535 magnetization
Broyden mixing:
rms(total) = 0.12688E-01 rms(broyden)= 0.12678E-01
rms(prec ) = 0.22729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5187
2.6662 2.5600 0.9505 1.1254 1.1254 1.1017 1.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2830.52886241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35041092
PAW double counting = 5732.13709779 -5670.68025620
entropy T*S EENTRO = 0.01537760
eigenvalues EBANDS = -566.42215132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41173209 eV
energy without entropy = -90.42710969 energy(sigma->0) = -90.41685796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2666451E-02 (-0.1412647E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0412331 magnetization
Broyden mixing:
rms(total) = 0.74913E-02 rms(broyden)= 0.74903E-02
rms(prec ) = 0.14458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6564
3.3575 2.5110 2.0839 0.9323 1.0905 1.0905 1.0927 1.0927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2831.40680996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33806808
PAW double counting = 5713.64534484 -5652.18617847
entropy T*S EENTRO = 0.01538321
eigenvalues EBANDS = -565.53685776
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41439854 eV
energy without entropy = -90.42978175 energy(sigma->0) = -90.41952628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2958382E-02 (-0.1371468E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0397862 magnetization
Broyden mixing:
rms(total) = 0.57326E-02 rms(broyden)= 0.57292E-02
rms(prec ) = 0.91063E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7203
4.4171 2.5095 2.3249 1.1388 1.1388 1.0688 0.9026 0.9909 0.9909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2832.83477216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37304997
PAW double counting = 5723.90113235 -5662.44289637
entropy T*S EENTRO = 0.01532621
eigenvalues EBANDS = -564.14584845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41735692 eV
energy without entropy = -90.43268313 energy(sigma->0) = -90.42246566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2009282E-02 (-0.3626104E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0387604 magnetization
Broyden mixing:
rms(total) = 0.44550E-02 rms(broyden)= 0.44538E-02
rms(prec ) = 0.65719E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
5.1374 2.6546 2.3640 1.4224 1.0758 1.0758 1.0709 1.0709 0.9250 0.9250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.33251266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38562022
PAW double counting = 5728.07794042 -5666.62254435
entropy T*S EENTRO = 0.01527509
eigenvalues EBANDS = -563.65979644
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41936620 eV
energy without entropy = -90.43464129 energy(sigma->0) = -90.42445790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1375804E-02 (-0.7491149E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0406006 magnetization
Broyden mixing:
rms(total) = 0.35182E-02 rms(broyden)= 0.35140E-02
rms(prec ) = 0.48875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8843
5.9658 3.0625 2.6220 1.7999 1.0235 1.0235 1.1452 1.1452 1.1130 0.9599
0.8668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.28888488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37277099
PAW double counting = 5723.03482306 -5661.57520164
entropy T*S EENTRO = 0.01525253
eigenvalues EBANDS = -563.69615358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42074201 eV
energy without entropy = -90.43599453 energy(sigma->0) = -90.42582618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.7833455E-03 (-0.1678383E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0405841 magnetization
Broyden mixing:
rms(total) = 0.21176E-02 rms(broyden)= 0.21172E-02
rms(prec ) = 0.26875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8548
6.4758 3.0784 2.4741 2.0887 1.0092 1.0092 1.1340 1.1340 1.0123 1.0123
0.9691 0.8599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.34711732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37187979
PAW double counting = 5724.89764282 -5663.43817926
entropy T*S EENTRO = 0.01527067
eigenvalues EBANDS = -563.63767357
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42152535 eV
energy without entropy = -90.43679602 energy(sigma->0) = -90.42661558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1650413E-03 (-0.4326855E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0405330 magnetization
Broyden mixing:
rms(total) = 0.13164E-02 rms(broyden)= 0.13160E-02
rms(prec ) = 0.17361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
6.6809 3.3864 2.5439 2.5439 1.6914 1.0254 1.0254 1.1548 1.1548 1.0644
1.0644 0.8831 0.8831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.29834861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36880841
PAW double counting = 5724.31533272 -5662.85547517
entropy T*S EENTRO = 0.01526542
eigenvalues EBANDS = -563.68392467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42169039 eV
energy without entropy = -90.43695581 energy(sigma->0) = -90.42677887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.2344265E-03 (-0.6301360E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0400095 magnetization
Broyden mixing:
rms(total) = 0.63955E-03 rms(broyden)= 0.63847E-03
rms(prec ) = 0.83171E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9247
7.2637 4.0355 2.6442 2.3191 1.6824 1.0049 1.0049 1.1049 1.1049 1.0718
1.0718 0.9479 0.8700 0.8204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.32284186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37069027
PAW double counting = 5726.65396639 -5665.19474032
entropy T*S EENTRO = 0.01526009
eigenvalues EBANDS = -563.66091091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42192482 eV
energy without entropy = -90.43718491 energy(sigma->0) = -90.42701152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1509162E-04 (-0.4868069E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0399939 magnetization
Broyden mixing:
rms(total) = 0.65297E-03 rms(broyden)= 0.65287E-03
rms(prec ) = 0.81162E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9149
7.3836 4.0803 2.6560 2.1917 1.9935 1.0748 1.0748 1.1150 1.1150 1.1598
1.1598 0.9572 0.9572 0.9493 0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.32081282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37059633
PAW double counting = 5726.55253261 -5665.09336188
entropy T*S EENTRO = 0.01526223
eigenvalues EBANDS = -563.66280791
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42193991 eV
energy without entropy = -90.43720214 energy(sigma->0) = -90.42702732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 411
total energy-change (2. order) :-0.3633625E-04 (-0.6156913E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0400423 magnetization
Broyden mixing:
rms(total) = 0.44261E-03 rms(broyden)= 0.44247E-03
rms(prec ) = 0.56325E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9638
7.6906 4.6332 2.7271 2.7271 2.0953 1.0290 1.0290 1.1273 1.1273 1.4040
1.1324 1.1324 0.9161 0.9161 0.8877 0.8469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.31865490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37078368
PAW double counting = 5725.82125769 -5664.36222594
entropy T*S EENTRO = 0.01526505
eigenvalues EBANDS = -563.66505335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42197625 eV
energy without entropy = -90.43724130 energy(sigma->0) = -90.42706460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1742326E-04 (-0.3698978E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0400867 magnetization
Broyden mixing:
rms(total) = 0.26775E-03 rms(broyden)= 0.26768E-03
rms(prec ) = 0.33785E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9114
7.7715 4.6641 2.7511 2.7511 2.1134 1.7065 1.0206 1.0206 1.0756 1.0756
1.1011 1.1011 0.9317 0.9317 0.8852 0.8852 0.7084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.30639395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37015778
PAW double counting = 5725.25350016 -5663.79438743
entropy T*S EENTRO = 0.01526300
eigenvalues EBANDS = -563.67678475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42199367 eV
energy without entropy = -90.43725667 energy(sigma->0) = -90.42708134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2394637E-05 (-0.2885028E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0400867 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 864.08150032
-Hartree energ DENC = -2833.30130670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36981991
PAW double counting = 5725.15282411 -5663.69360967
entropy T*S EENTRO = 0.01526059
eigenvalues EBANDS = -563.68163583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42199607 eV
energy without entropy = -90.43725665 energy(sigma->0) = -90.42708293
--------------------------------------------------------------------------------------------------------
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 -79.7317 3 -79.6743 4 -79.6500 5 -93.1100
6 -93.1053 7 -92.9792 8 -92.8643 9 -39.6442 10 -39.6305
11 -39.6384 12 -39.6316 13 -39.6202 14 -39.6248 15 -39.7451
16 -39.7928 17 -39.8991 18 -43.8880
E-fermi : -5.7862 XC(G=0): -2.6532 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2127 2.00000
2 -24.0162 2.00000
3 -23.6794 2.00000
4 -23.3362 2.00000
5 -14.0795 2.00000
6 -13.4416 2.00000
7 -12.6041 2.00000
8 -11.5847 2.00000
9 -10.5780 2.00000
10 -9.7663 2.00000
11 -9.4454 2.00000
12 -9.3134 2.00000
13 -9.0063 2.00000
14 -8.6219 2.00000
15 -8.4544 2.00000
16 -8.2149 2.00000
17 -7.9062 2.00000
18 -7.7276 2.00000
19 -7.1201 2.00000
20 -6.9355 2.00000
21 -6.7176 2.00000
22 -6.5604 2.00000
23 -6.3486 2.00051
24 -6.2090 2.01087
25 -5.9504 1.99041
26 -0.0015 0.00000
27 0.0149 0.00000
28 0.5466 0.00000
29 0.6324 0.00000
30 0.7212 0.00000
31 1.1301 0.00000
32 1.3768 0.00000
33 1.5166 0.00000
34 1.6329 0.00000
35 1.6792 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -24.0168 2.00000
3 -23.6798 2.00000
4 -23.3367 2.00000
5 -14.0798 2.00000
6 -13.4419 2.00000
7 -12.6046 2.00000
8 -11.5851 2.00000
9 -10.5776 2.00000
10 -9.7661 2.00000
11 -9.4477 2.00000
12 -9.3140 2.00000
13 -9.0062 2.00000
14 -8.6224 2.00000
15 -8.4542 2.00000
16 -8.2147 2.00000
17 -7.9073 2.00000
18 -7.7281 2.00000
19 -7.1226 2.00000
20 -6.9370 2.00000
21 -6.7184 2.00000
22 -6.5614 2.00000
23 -6.3510 2.00048
24 -6.2045 2.01177
25 -5.9545 1.99985
26 0.0183 0.00000
27 0.1257 0.00000
28 0.5658 0.00000
29 0.6672 0.00000
30 0.7685 0.00000
31 0.9373 0.00000
32 1.2795 0.00000
33 1.4412 0.00000
34 1.6463 0.00000
35 1.6953 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -24.0167 2.00000
3 -23.6798 2.00000
4 -23.3366 2.00000
5 -14.0794 2.00000
6 -13.4417 2.00000
7 -12.6059 2.00000
8 -11.5854 2.00000
9 -10.5756 2.00000
10 -9.7666 2.00000
11 -9.4456 2.00000
12 -9.3156 2.00000
13 -9.0060 2.00000
14 -8.6210 2.00000
15 -8.4584 2.00000
16 -8.2169 2.00000
17 -7.9096 2.00000
18 -7.7275 2.00000
19 -7.1192 2.00000
20 -6.9371 2.00000
21 -6.7183 2.00000
22 -6.5623 2.00000
23 -6.3459 2.00055
24 -6.2097 2.01074
25 -5.9449 1.97680
26 0.0090 0.00000
27 0.0293 0.00000
28 0.5051 0.00000
29 0.6608 0.00000
30 0.9427 0.00000
31 0.9754 0.00000
32 1.1164 0.00000
33 1.4682 0.00000
34 1.5697 0.00000
35 1.7210 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2133 2.00000
2 -24.0167 2.00000
3 -23.6798 2.00000
4 -23.3366 2.00000
5 -14.0799 2.00000
6 -13.4417 2.00000
7 -12.6045 2.00000
8 -11.5855 2.00000
9 -10.5778 2.00000
10 -9.7669 2.00000
11 -9.4469 2.00000
12 -9.3141 2.00000
13 -9.0056 2.00000
14 -8.6214 2.00000
15 -8.4548 2.00000
16 -8.2160 2.00000
17 -7.9072 2.00000
18 -7.7283 2.00000
19 -7.1219 2.00000
20 -6.9341 2.00000
21 -6.7181 2.00000
22 -6.5609 2.00000
23 -6.3509 2.00048
24 -6.2101 2.01066
25 -5.9514 1.99292
26 0.0175 0.00000
27 0.1393 0.00000
28 0.4763 0.00000
29 0.6885 0.00000
30 0.7653 0.00000
31 1.0018 0.00000
32 1.2281 0.00000
33 1.4176 0.00000
34 1.5937 0.00000
35 1.7061 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2132 2.00000
2 -24.0167 2.00000
3 -23.6798 2.00000
4 -23.3365 2.00000
5 -14.0794 2.00000
6 -13.4417 2.00000
7 -12.6060 2.00000
8 -11.5851 2.00000
9 -10.5749 2.00000
10 -9.7660 2.00000
11 -9.4475 2.00000
12 -9.3157 2.00000
13 -9.0054 2.00000
14 -8.6209 2.00000
15 -8.4580 2.00000
16 -8.2160 2.00000
17 -7.9101 2.00000
18 -7.7274 2.00000
19 -7.1211 2.00000
20 -6.9378 2.00000
21 -6.7180 2.00000
22 -6.5626 2.00000
23 -6.3476 2.00053
24 -6.2043 2.01181
25 -5.9484 1.98560
26 0.0251 0.00000
27 0.1058 0.00000
28 0.5888 0.00000
29 0.7158 0.00000
30 0.8413 0.00000
31 1.0236 0.00000
32 1.1992 0.00000
33 1.2941 0.00000
34 1.5233 0.00000
35 1.5622 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0166 2.00000
3 -23.6798 2.00000
4 -23.3367 2.00000
5 -14.0795 2.00000
6 -13.4414 2.00000
7 -12.6061 2.00000
8 -11.5855 2.00000
9 -10.5751 2.00000
10 -9.7670 2.00000
11 -9.4466 2.00000
12 -9.3159 2.00000
13 -9.0048 2.00000
14 -8.6200 2.00000
15 -8.4585 2.00000
16 -8.2173 2.00000
17 -7.9101 2.00000
18 -7.7278 2.00000
19 -7.1201 2.00000
20 -6.9350 2.00000
21 -6.7180 2.00000
22 -6.5621 2.00000
23 -6.3475 2.00053
24 -6.2099 2.01069
25 -5.9447 1.97629
26 0.0667 0.00000
27 0.0854 0.00000
28 0.5061 0.00000
29 0.6989 0.00000
30 0.8213 0.00000
31 1.0271 0.00000
32 1.1326 0.00000
33 1.3420 0.00000
34 1.4809 0.00000
35 1.7400 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2131 2.00000
2 -24.0167 2.00000
3 -23.6797 2.00000
4 -23.3367 2.00000
5 -14.0799 2.00000
6 -13.4417 2.00000
7 -12.6047 2.00000
8 -11.5852 2.00000
9 -10.5770 2.00000
10 -9.7663 2.00000
11 -9.4486 2.00000
12 -9.3143 2.00000
13 -9.0050 2.00000
14 -8.6212 2.00000
15 -8.4544 2.00000
16 -8.2151 2.00000
17 -7.9078 2.00000
18 -7.7283 2.00000
19 -7.1237 2.00000
20 -6.9349 2.00000
21 -6.7177 2.00000
22 -6.5614 2.00000
23 -6.3526 2.00046
24 -6.2047 2.01173
25 -5.9545 1.99998
26 0.0289 0.00000
27 0.2221 0.00000
28 0.6101 0.00000
29 0.6745 0.00000
30 0.8258 0.00000
31 0.9756 0.00000
32 1.1986 0.00000
33 1.2816 0.00000
34 1.4282 0.00000
35 1.5687 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2128 2.00000
2 -24.0163 2.00000
3 -23.6794 2.00000
4 -23.3362 2.00000
5 -14.0793 2.00000
6 -13.4412 2.00000
7 -12.6059 2.00000
8 -11.5849 2.00000
9 -10.5742 2.00000
10 -9.7660 2.00000
11 -9.4481 2.00000
12 -9.3157 2.00000
13 -9.0038 2.00000
14 -8.6193 2.00000
15 -8.4576 2.00000
16 -8.2161 2.00000
17 -7.9102 2.00000
18 -7.7272 2.00000
19 -7.1215 2.00000
20 -6.9351 2.00000
21 -6.7171 2.00000
22 -6.5623 2.00000
23 -6.3486 2.00051
24 -6.2040 2.01187
25 -5.9477 1.98394
26 0.0699 0.00000
27 0.1612 0.00000
28 0.5858 0.00000
29 0.6502 0.00000
30 0.9415 0.00000
31 1.1055 0.00000
32 1.1576 0.00000
33 1.3028 0.00000
34 1.4777 0.00000
35 1.5502 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
13.673 -16.753 -0.045 -0.021 0.004 0.056 0.027 -0.005
-16.753 20.556 0.057 0.027 -0.005 -0.072 -0.034 0.006
-0.045 0.057 -10.242 0.012 -0.037 12.651 -0.015 0.049
-0.021 0.027 0.012 -10.244 0.061 -0.015 12.653 -0.081
0.004 -0.005 -0.037 0.061 -10.338 0.049 -0.081 12.779
0.056 -0.072 12.651 -0.015 0.049 -15.545 0.021 -0.066
0.027 -0.034 -0.015 12.653 -0.081 0.021 -15.548 0.109
-0.005 0.006 0.049 -0.081 12.779 -0.066 0.109 -15.718
total augmentation occupancy for first ion, spin component: 1
3.010 0.572 0.156 0.072 -0.013 0.063 0.029 -0.005
0.572 0.140 0.145 0.068 -0.012 0.029 0.013 -0.002
0.156 0.145 2.268 -0.022 0.072 0.281 -0.016 0.050
0.072 0.068 -0.022 2.288 -0.121 -0.016 0.286 -0.084
-0.013 -0.012 0.072 -0.121 2.461 0.050 -0.084 0.412
0.063 0.029 0.281 -0.016 0.050 0.039 -0.005 0.014
0.029 0.013 -0.016 0.286 -0.084 -0.005 0.041 -0.023
-0.005 -0.002 0.050 -0.084 0.412 0.014 -0.023 0.077
------------------------ 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 5.34053 962.98010 -104.24118 -60.51468 -38.04338 -585.28760
Hartree 735.75399 1389.47392 708.09332 -59.80653 -18.38175 -424.08748
E(xc) -204.11872 -203.48159 -204.43485 0.06472 -0.02171 -0.30964
Local -1316.73230 -2906.28219 -1200.37042 127.90716 53.91102 997.00749
n-local 17.14638 16.51895 16.10140 0.45374 -0.71529 -0.21701
augment 6.93761 6.51452 8.26089 -0.59121 0.22335 0.46764
Kinetic 745.04530 723.65443 766.06864 -7.44284 2.90327 12.17594
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0941742 -3.0888056 -2.9891345 0.0703683 -0.1244847 -0.2506649
in kB -4.9574157 -4.9488143 -4.7891235 0.1127425 -0.1994466 -0.4016095
external PRESSURE = -4.8984512 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
-----------------------------------------------------------------------------------------------
-.309E+02 0.182E+03 0.607E+02 0.325E+02 -.200E+03 -.693E+02 -.160E+01 0.183E+02 0.866E+01 -.159E-03 -.211E-03 0.330E-03
-.582E+02 -.419E+02 0.136E+03 0.535E+02 0.374E+02 -.151E+03 0.467E+01 0.448E+01 0.148E+02 0.403E-03 0.267E-03 -.823E-04
0.131E+02 0.483E+02 -.125E+03 0.521E+00 -.490E+02 0.133E+03 -.136E+02 0.743E+00 -.771E+01 -.578E-03 -.345E-03 0.523E-04
0.110E+03 -.158E+03 0.240E+02 -.144E+03 0.163E+03 -.415E+02 0.337E+02 -.499E+01 0.174E+02 -.824E-03 0.651E-03 0.254E-03
0.115E+03 0.132E+03 -.133E+01 -.118E+03 -.134E+03 0.102E+01 0.277E+01 0.219E+01 0.302E+00 -.680E-03 -.672E-03 0.135E-03
-.161E+03 0.634E+02 0.172E+02 0.165E+03 -.646E+02 -.166E+02 -.359E+01 0.113E+01 -.584E+00 0.822E-03 -.610E-03 0.294E-03
0.783E+02 -.255E+02 -.147E+03 -.801E+02 0.269E+02 0.150E+03 0.174E+01 -.150E+01 -.276E+01 -.457E-03 0.105E-02 -.612E-05
-.202E+02 -.144E+03 0.431E+02 0.196E+02 0.147E+03 -.432E+02 0.607E+00 -.338E+01 0.957E-01 -.145E-03 0.117E-02 0.126E-04
0.114E+02 0.429E+02 -.250E+02 -.115E+02 -.455E+02 0.267E+02 0.160E+00 0.264E+01 -.175E+01 -.750E-04 -.743E-04 0.205E-04
0.441E+02 0.127E+02 0.284E+02 -.465E+02 -.125E+02 -.304E+02 0.243E+01 -.193E+00 0.201E+01 -.381E-04 -.601E-04 0.820E-04
-.334E+02 0.278E+02 0.325E+02 0.349E+02 -.295E+02 -.347E+02 -.155E+01 0.170E+01 0.225E+01 0.622E-04 -.713E-04 -.166E-04
-.418E+02 0.115E+01 -.315E+02 0.436E+02 -.614E+00 0.340E+02 -.179E+01 -.510E+00 -.252E+01 0.784E-04 -.275E-04 0.498E-04
0.480E+02 0.315E+01 -.205E+02 -.512E+02 -.367E+01 0.210E+02 0.314E+01 0.495E+00 -.486E+00 -.113E-04 0.456E-04 0.135E-04
-.123E+02 -.118E+02 -.465E+02 0.138E+02 0.124E+02 0.492E+02 -.156E+01 -.591E+00 -.267E+01 -.332E-04 0.684E-04 0.439E-04
0.298E+02 -.234E+02 0.229E+02 -.327E+02 0.241E+02 -.236E+02 0.299E+01 -.717E+00 0.662E+00 0.462E-04 0.817E-04 0.115E-04
-.249E+02 -.267E+02 0.282E+02 0.268E+02 0.281E+02 -.303E+02 -.191E+01 -.139E+01 0.207E+01 -.403E-04 0.673E-04 0.228E-05
-.207E+02 -.288E+02 -.246E+02 0.214E+02 0.298E+02 0.273E+02 -.693E+00 -.100E+01 -.273E+01 -.335E-04 0.791E-04 -.116E-04
-.658E+02 -.663E+02 0.783E+00 0.724E+02 0.705E+02 -.151E+01 -.684E+01 -.435E+01 0.719E+00 -.505E-03 -.174E-03 0.724E-04
-----------------------------------------------------------------------------------------------
-.191E+02 -.131E+02 -.278E+02 0.426E-13 0.142E-13 -.389E-13 0.191E+02 0.131E+02 0.278E+02 -.217E-02 0.123E-02 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67220 2.44145 4.73654 -0.005926 0.033491 0.027893
5.53265 4.75784 3.63982 0.004646 0.030783 -0.017575
3.30548 3.79646 6.61320 0.004484 0.021559 0.018202
2.67456 6.43795 6.22503 0.237419 0.188710 -0.020783
3.28103 2.49859 5.60951 -0.000018 -0.014060 -0.008113
5.98580 3.32663 4.29905 -0.014823 -0.037674 -0.005730
2.62270 5.15013 7.25512 -0.031243 -0.109983 0.043678
5.32216 6.38830 3.71002 -0.022020 -0.015657 -0.011839
3.20645 1.25963 6.42977 0.011078 0.005352 -0.004989
2.13201 2.59341 4.66613 -0.008393 0.016228 0.010827
6.70292 2.54282 3.26350 0.013208 0.004848 -0.014851
6.83729 3.57705 5.49796 -0.016602 0.028796 -0.009544
1.17712 4.91201 7.48008 -0.057400 -0.020653 0.023192
3.36720 5.43614 8.51355 0.005650 0.005520 -0.016764
3.90659 6.73160 3.39169 0.029553 -0.033629 -0.017035
6.23090 7.04778 2.73125 0.030392 0.004143 0.016186
5.63497 6.88758 5.09024 -0.001711 0.008296 -0.004979
3.50882 6.93980 6.15812 -0.178295 -0.116070 -0.007775
-----------------------------------------------------------------------------------
total drift: 0.010950 0.012984 -0.002863
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4219960657 eV
energy without entropy= -90.4372566510 energy(sigma->0) = -90.42708293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.978 0.005 4.215
3 1.234 2.977 0.004 4.216
4 1.246 2.942 0.010 4.199
5 0.671 0.957 0.307 1.935
6 0.671 0.957 0.308 1.936
7 0.674 0.963 0.302 1.939
8 0.686 0.977 0.205 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.152 0.006 0.000 0.158
--------------------------------------------------
tot 9.17 15.74 1.15 26.05
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 160.577
User time (sec): 159.677
System time (sec): 0.900
Elapsed time (sec): 160.693
Maximum memory used (kb): 892200.
Average memory used (kb): N/A
Minor page faults: 179212
Major page faults: 0
Voluntary context switches: 4328