./iterations/neb0_image01_iter100_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 01:08:33
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 0.243 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.366- 6 1.64 8 1.64
3 0.332 0.380 0.660- 5 1.64 7 1.65
4 0.269 0.645 0.621- 18 0.96 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.66
8 0.531 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.259 0.466- 5 1.49
11 0.671 0.256 0.326- 6 1.48
12 0.683 0.357 0.550- 6 1.49
13 0.118 0.490 0.748- 7 1.49
14 0.339 0.546 0.848- 7 1.49
15 0.389 0.672 0.342- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.696 0.618- 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)
0.467372120 0.242548200 0.473333240
0.552276680 0.475594690 0.365817360
0.331624330 0.379988520 0.659813220
0.268947950 0.644571670 0.621066300
0.328046990 0.249453230 0.560242850
0.598262550 0.332019290 0.430228240
0.262636900 0.514860450 0.724047870
0.531423230 0.638508200 0.372496300
0.320087770 0.126009800 0.642834630
0.213391580 0.259459470 0.465597350
0.671048310 0.255828970 0.325676030
0.683149910 0.356560420 0.550390890
0.118043570 0.489619560 0.747733070
0.338637340 0.546101170 0.848286230
0.389287190 0.671642020 0.342457550
0.621203230 0.703904700 0.273163360
0.564642910 0.689652690 0.509566840
0.350003570 0.696194900 0.618306650
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)
0.46737212 0.24254820 0.47333324
0.55227668 0.47559469 0.36581736
0.33162433 0.37998852 0.65981322
0.26894795 0.64457167 0.62106630
0.32804699 0.24945323 0.56024285
0.59826255 0.33201929 0.43022824
0.26263690 0.51486045 0.72404787
0.53142323 0.63850820 0.37249630
0.32008777 0.12600980 0.64283463
0.21339158 0.25945947 0.46559735
0.67104831 0.25582897 0.32567603
0.68314991 0.35656042 0.55039089
0.11804357 0.48961956 0.74773307
0.33863734 0.54610117 0.84828623
0.38928719 0.67164202 0.34245755
0.62120323 0.70390470 0.27316336
0.56464291 0.68965269 0.50956684
0.35000357 0.69619490 0.61830665
position of ions in cartesian coordinates (Angst):
4.67372120 2.42548200 4.73333240
5.52276680 4.75594690 3.65817360
3.31624330 3.79988520 6.59813220
2.68947950 6.44571670 6.21066300
3.28046990 2.49453230 5.60242850
5.98262550 3.32019290 4.30228240
2.62636900 5.14860450 7.24047870
5.31423230 6.38508200 3.72496300
3.20087770 1.26009800 6.42834630
2.13391580 2.59459470 4.65597350
6.71048310 2.55828970 3.25676030
6.83149910 3.56560420 5.50390890
1.18043570 4.89619560 7.47733070
3.38637340 5.46101170 8.48286230
3.89287190 6.71642020 3.42457550
6.21203230 7.03904700 2.73163360
5.64642910 6.89652690 5.09566840
3.50003570 6.96194900 6.18306650
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1335
Maximum index for augmentation-charges 4068 (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) : 0.3665718E+03 (-0.1429893E+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 = 870.48171242
-Hartree energ DENC = -2664.78773563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87862999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00621133
eigenvalues EBANDS = -271.71940253
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.57181090 eV
energy without entropy = 366.57802223 energy(sigma->0) = 366.57388135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3631479E+03 (-0.3497979E+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 = 870.48171242
-Hartree energ DENC = -2664.78773563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87862999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270950
eigenvalues EBANDS = -634.87621715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.42391711 eV
energy without entropy = 3.42120762 energy(sigma->0) = 3.42301395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9916448E+02 (-0.9882290E+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 = 870.48171242
-Hartree energ DENC = -2664.78773563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87862999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02030490
eigenvalues EBANDS = -734.05828990
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.74056024 eV
energy without entropy = -95.76086514 energy(sigma->0) = -95.74732854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4466124E+01 (-0.4457031E+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 = 870.48171242
-Hartree energ DENC = -2664.78773563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87862999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02657495
eigenvalues EBANDS = -738.53068404
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20668432 eV
energy without entropy = -100.23325928 energy(sigma->0) = -100.21554264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8846501E-01 (-0.8841027E-01)
number of electron 50.0000068 magnetization
augmentation part 2.6737788 magnetization
Broyden mixing:
rms(total) = 0.22209E+01 rms(broyden)= 0.22199E+01
rms(prec ) = 0.27313E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2664.78773563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87862999
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02613326
eigenvalues EBANDS = -738.61870736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29514933 eV
energy without entropy = -100.32128259 energy(sigma->0) = -100.30386042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8620280E+01 (-0.3118535E+01)
number of electron 50.0000059 magnetization
augmentation part 2.1097059 magnetization
Broyden mixing:
rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01
rms(prec ) = 0.13001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
1.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2767.75723119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64357887
PAW double counting = 3102.28415716 -3040.69793679
entropy T*S EENTRO = 0.01831062
eigenvalues EBANDS = -632.28261135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67486906 eV
energy without entropy = -91.69317968 energy(sigma->0) = -91.68097260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8080589E+00 (-0.1821592E+00)
number of electron 50.0000058 magnetization
augmentation part 2.0234271 magnetization
Broyden mixing:
rms(total) = 0.48384E+00 rms(broyden)= 0.48378E+00
rms(prec ) = 0.58982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2618
1.1381 1.3855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2793.81071677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72463421
PAW double counting = 4720.23129382 -4658.75365794
entropy T*S EENTRO = 0.01690097
eigenvalues EBANDS = -607.39212803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86681013 eV
energy without entropy = -90.88371110 energy(sigma->0) = -90.87244378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3792524E+00 (-0.5529025E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0463343 magnetization
Broyden mixing:
rms(total) = 0.16799E+00 rms(broyden)= 0.16798E+00
rms(prec ) = 0.22830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4692
2.2064 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2808.81813935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96539771
PAW double counting = 5434.04376761 -5372.56891095
entropy T*S EENTRO = 0.01625582
eigenvalues EBANDS = -593.24279216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48755770 eV
energy without entropy = -90.50381352 energy(sigma->0) = -90.49297630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8508701E-01 (-0.1357246E-01)
number of electron 50.0000058 magnetization
augmentation part 2.0495823 magnetization
Broyden mixing:
rms(total) = 0.42663E-01 rms(broyden)= 0.42640E-01
rms(prec ) = 0.84632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.3768 1.1066 1.1066 1.5022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2824.85500776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99866650
PAW double counting = 5742.41812965 -5680.99931423
entropy T*S EENTRO = 0.01594182
eigenvalues EBANDS = -578.09775028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40247069 eV
energy without entropy = -90.41841251 energy(sigma->0) = -90.40778463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5286207E-02 (-0.4619148E-02)
number of electron 50.0000058 magnetization
augmentation part 2.0386173 magnetization
Broyden mixing:
rms(total) = 0.31705E-01 rms(broyden)= 0.31692E-01
rms(prec ) = 0.53689E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5514
2.2976 2.2976 0.9175 1.1222 1.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2833.62156066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36657967
PAW double counting = 5776.63207342 -5715.22771428
entropy T*S EENTRO = 0.01563779
eigenvalues EBANDS = -569.67906405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39718448 eV
energy without entropy = -90.41282228 energy(sigma->0) = -90.40239708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3969333E-02 (-0.7024534E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0411303 magnetization
Broyden mixing:
rms(total) = 0.13503E-01 rms(broyden)= 0.13502E-01
rms(prec ) = 0.31725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5554
2.6917 1.9121 1.0179 1.2263 1.2423 1.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2834.58404625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31346971
PAW double counting = 5722.99054292 -5661.55270592
entropy T*S EENTRO = 0.01550896
eigenvalues EBANDS = -568.70078686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40115382 eV
energy without entropy = -90.41666278 energy(sigma->0) = -90.40632347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3536711E-02 (-0.6796258E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0453321 magnetization
Broyden mixing:
rms(total) = 0.12849E-01 rms(broyden)= 0.12839E-01
rms(prec ) = 0.22808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5195
2.6899 2.5421 0.9488 1.1268 1.1268 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2837.01828265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38676895
PAW double counting = 5722.64199648 -5661.19164088
entropy T*S EENTRO = 0.01539383
eigenvalues EBANDS = -566.35578987
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40469053 eV
energy without entropy = -90.42008436 energy(sigma->0) = -90.40982181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2602756E-02 (-0.1465118E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0441329 magnetization
Broyden mixing:
rms(total) = 0.75834E-02 rms(broyden)= 0.75823E-02
rms(prec ) = 0.14574E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6619
3.3720 2.5241 2.0932 0.9322 1.0915 1.0915 1.0954 1.0954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2837.85562755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37248615
PAW double counting = 5704.05696356 -5642.60418077
entropy T*S EENTRO = 0.01539007
eigenvalues EBANDS = -565.50918836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40729328 eV
energy without entropy = -90.42268335 energy(sigma->0) = -90.41242331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3012648E-02 (-0.1426737E-03)
number of electron 50.0000058 magnetization
augmentation part 2.0426563 magnetization
Broyden mixing:
rms(total) = 0.60635E-02 rms(broyden)= 0.60601E-02
rms(prec ) = 0.93947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7171
4.3908 2.4245 2.4245 1.1436 1.1436 1.0643 0.8898 0.9865 0.9865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.31334094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40875888
PAW double counting = 5714.63674353 -5653.18487303
entropy T*S EENTRO = 0.01533396
eigenvalues EBANDS = -564.08979194
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41030593 eV
energy without entropy = -90.42563989 energy(sigma->0) = -90.41541725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1984449E-02 (-0.3731757E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0416478 magnetization
Broyden mixing:
rms(total) = 0.46737E-02 rms(broyden)= 0.46725E-02
rms(prec ) = 0.68099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7630
5.0799 2.6611 2.3407 1.0771 1.0771 1.3708 1.0719 1.0719 0.9400 0.9400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.81896372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42245568
PAW double counting = 5719.09109925 -5657.64200731
entropy T*S EENTRO = 0.01529900
eigenvalues EBANDS = -563.59703689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41229038 eV
energy without entropy = -90.42758938 energy(sigma->0) = -90.41739005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1354977E-02 (-0.8526911E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0436788 magnetization
Broyden mixing:
rms(total) = 0.38049E-02 rms(broyden)= 0.38004E-02
rms(prec ) = 0.52465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8699
5.8565 3.0460 2.6299 1.7664 1.0175 1.0175 1.1487 1.1487 1.1299 0.9572
0.8511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.73127861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40726982
PAW double counting = 5712.97852757 -5651.52481630
entropy T*S EENTRO = 0.01528953
eigenvalues EBANDS = -563.67550097
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41364536 eV
energy without entropy = -90.42893489 energy(sigma->0) = -90.41874187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) :-0.8247278E-03 (-0.1856370E-04)
number of electron 50.0000058 magnetization
augmentation part 2.0435625 magnetization
Broyden mixing:
rms(total) = 0.23341E-02 rms(broyden)= 0.23336E-02
rms(prec ) = 0.29402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8240
6.3365 3.0231 2.4982 2.0190 0.9939 0.9939 1.1344 1.1344 0.9699 0.9699
0.9715 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.81686650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40772086
PAW double counting = 5715.37629890 -5653.92326332
entropy T*S EENTRO = 0.01529908
eigenvalues EBANDS = -563.59052272
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41447009 eV
energy without entropy = -90.42976917 energy(sigma->0) = -90.41956978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1320117E-03 (-0.4223465E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0435017 magnetization
Broyden mixing:
rms(total) = 0.15012E-02 rms(broyden)= 0.15009E-02
rms(prec ) = 0.19651E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8888
6.5731 3.1901 2.4585 2.4585 1.5795 1.0257 1.0257 1.1693 1.1693 1.0778
1.0778 0.8747 0.8747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.77606618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40513824
PAW double counting = 5714.88179998 -5653.42843354
entropy T*S EENTRO = 0.01529575
eigenvalues EBANDS = -563.62919997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41460210 eV
energy without entropy = -90.42989785 energy(sigma->0) = -90.41970068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2646364E-03 (-0.6534407E-05)
number of electron 50.0000058 magnetization
augmentation part 2.0430140 magnetization
Broyden mixing:
rms(total) = 0.61562E-03 rms(broyden)= 0.61453E-03
rms(prec ) = 0.82764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9166
7.2638 3.9946 2.6370 2.3102 1.6329 0.9930 0.9930 1.1071 1.1071 1.0789
1.0789 0.9453 0.8552 0.8350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.78973664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40622720
PAW double counting = 5717.18002209 -5655.72712401
entropy T*S EENTRO = 0.01528921
eigenvalues EBANDS = -563.61640819
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41486673 eV
energy without entropy = -90.43015595 energy(sigma->0) = -90.41996314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2993580E-04 (-0.6378904E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0429838 magnetization
Broyden mixing:
rms(total) = 0.59379E-03 rms(broyden)= 0.59364E-03
rms(prec ) = 0.74443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8905
7.3804 4.0185 2.6530 2.2032 1.8679 1.0379 1.0379 1.0929 1.0929 1.1470
1.1470 0.9483 0.9483 0.9502 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.78551370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40600255
PAW double counting = 5717.18811233 -5655.73526930
entropy T*S EENTRO = 0.01529071
eigenvalues EBANDS = -563.62038288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41489667 eV
energy without entropy = -90.43018738 energy(sigma->0) = -90.41999357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.3489234E-04 (-0.8179888E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0430035 magnetization
Broyden mixing:
rms(total) = 0.54754E-03 rms(broyden)= 0.54734E-03
rms(prec ) = 0.68814E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.6692 4.5676 2.7667 2.6541 2.0779 1.0297 1.0297 1.1505 1.1505 1.3315
1.1541 1.1541 0.9141 0.9141 0.8915 0.8326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.78846432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40650281
PAW double counting = 5716.68240896 -5655.22974004
entropy T*S EENTRO = 0.01529363
eigenvalues EBANDS = -563.61779622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41493156 eV
energy without entropy = -90.43022519 energy(sigma->0) = -90.42002944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.2509957E-04 (-0.4265544E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0430114 magnetization
Broyden mixing:
rms(total) = 0.40265E-03 rms(broyden)= 0.40261E-03
rms(prec ) = 0.50715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9069
7.7499 4.5671 2.7368 2.7368 2.1545 1.6875 1.0092 1.0092 1.0943 1.0943
1.0908 1.0908 0.9399 0.9399 0.8904 0.8416 0.7837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.77614100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40594879
PAW double counting = 5715.99578359 -5654.54309338
entropy T*S EENTRO = 0.01529353
eigenvalues EBANDS = -563.62961181
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41495666 eV
energy without entropy = -90.43025019 energy(sigma->0) = -90.42005450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2696824E-05 (-0.3720223E-06)
number of electron 50.0000058 magnetization
augmentation part 2.0430114 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.48171242
-Hartree energ DENC = -2839.76817448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40544233
PAW double counting = 5715.74208434 -5654.28924796
entropy T*S EENTRO = 0.01529138
eigenvalues EBANDS = -563.63721859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41495936 eV
energy without entropy = -90.43025074 energy(sigma->0) = -90.42005649
--------------------------------------------------------------------------------------------------------
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 -79.6578 2 -79.7116 3 -79.6921 4 -79.6202 5 -93.1256
6 -93.0994 7 -93.0109 8 -92.8270 9 -39.6636 10 -39.6467
11 -39.6376 12 -39.6204 13 -39.6659 14 -39.6261 15 -39.7080
16 -39.7576 17 -39.8618 18 -44.0472
E-fermi : -5.7886 XC(G=0): -2.6524 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0256 2.00000
3 -23.6847 2.00000
4 -23.3459 2.00000
5 -14.0778 2.00000
6 -13.4480 2.00000
7 -12.6016 2.00000
8 -11.5822 2.00000
9 -10.5617 2.00000
10 -9.7846 2.00000
11 -9.4484 2.00000
12 -9.3235 2.00000
13 -8.9969 2.00000
14 -8.6224 2.00000
15 -8.4698 2.00000
16 -8.2099 2.00000
17 -7.8943 2.00000
18 -7.7133 2.00000
19 -7.1040 2.00000
20 -6.9336 2.00000
21 -6.6964 2.00000
22 -6.5543 2.00000
23 -6.3336 2.00080
24 -6.2130 2.01057
25 -5.9530 1.99085
26 0.0116 0.00000
27 0.0342 0.00000
28 0.5539 0.00000
29 0.6443 0.00000
30 0.7129 0.00000
31 1.1302 0.00000
32 1.3860 0.00000
33 1.5224 0.00000
34 1.6310 0.00000
35 1.6826 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2301 2.00000
2 -24.0262 2.00000
3 -23.6851 2.00000
4 -23.3464 2.00000
5 -14.0780 2.00000
6 -13.4482 2.00000
7 -12.6021 2.00000
8 -11.5826 2.00000
9 -10.5612 2.00000
10 -9.7845 2.00000
11 -9.4506 2.00000
12 -9.3242 2.00000
13 -8.9968 2.00000
14 -8.6229 2.00000
15 -8.4696 2.00000
16 -8.2098 2.00000
17 -7.8955 2.00000
18 -7.7138 2.00000
19 -7.1066 2.00000
20 -6.9352 2.00000
21 -6.6971 2.00000
22 -6.5552 2.00000
23 -6.3357 2.00076
24 -6.2090 2.01136
25 -5.9568 1.99964
26 0.0383 0.00000
27 0.1515 0.00000
28 0.5607 0.00000
29 0.6696 0.00000
30 0.7586 0.00000
31 0.9377 0.00000
32 1.2816 0.00000
33 1.4496 0.00000
34 1.6585 0.00000
35 1.6945 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2301 2.00000
2 -24.0261 2.00000
3 -23.6851 2.00000
4 -23.3463 2.00000
5 -14.0776 2.00000
6 -13.4480 2.00000
7 -12.6035 2.00000
8 -11.5829 2.00000
9 -10.5592 2.00000
10 -9.7849 2.00000
11 -9.4486 2.00000
12 -9.3261 2.00000
13 -8.9966 2.00000
14 -8.6216 2.00000
15 -8.4739 2.00000
16 -8.2117 2.00000
17 -7.8976 2.00000
18 -7.7132 2.00000
19 -7.1029 2.00000
20 -6.9354 2.00000
21 -6.6964 2.00000
22 -6.5569 2.00000
23 -6.3311 2.00085
24 -6.2135 2.01048
25 -5.9474 1.97689
26 0.0255 0.00000
27 0.0472 0.00000
28 0.5016 0.00000
29 0.6632 0.00000
30 0.9467 0.00000
31 0.9806 0.00000
32 1.1135 0.00000
33 1.4955 0.00000
34 1.5735 0.00000
35 1.7068 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2301 2.00000
2 -24.0261 2.00000
3 -23.6851 2.00000
4 -23.3463 2.00000
5 -14.0781 2.00000
6 -13.4480 2.00000
7 -12.6021 2.00000
8 -11.5829 2.00000
9 -10.5615 2.00000
10 -9.7852 2.00000
11 -9.4500 2.00000
12 -9.3240 2.00000
13 -8.9964 2.00000
14 -8.6219 2.00000
15 -8.4702 2.00000
16 -8.2110 2.00000
17 -7.8954 2.00000
18 -7.7140 2.00000
19 -7.1058 2.00000
20 -6.9322 2.00000
21 -6.6968 2.00000
22 -6.5552 2.00000
23 -6.3358 2.00076
24 -6.2139 2.01040
25 -5.9541 1.99350
26 0.0387 0.00000
27 0.1576 0.00000
28 0.4708 0.00000
29 0.6947 0.00000
30 0.7660 0.00000
31 1.0106 0.00000
32 1.2329 0.00000
33 1.4142 0.00000
34 1.6030 0.00000
35 1.7145 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2301 2.00000
2 -24.0261 2.00000
3 -23.6851 2.00000
4 -23.3462 2.00000
5 -14.0776 2.00000
6 -13.4480 2.00000
7 -12.6036 2.00000
8 -11.5826 2.00000
9 -10.5584 2.00000
10 -9.7844 2.00000
11 -9.4503 2.00000
12 -9.3263 2.00000
13 -8.9960 2.00000
14 -8.6214 2.00000
15 -8.4734 2.00000
16 -8.2110 2.00000
17 -7.8981 2.00000
18 -7.7131 2.00000
19 -7.1050 2.00000
20 -6.9361 2.00000
21 -6.6961 2.00000
22 -6.5573 2.00000
23 -6.3326 2.00082
24 -6.2085 2.01145
25 -5.9506 1.98505
26 0.0434 0.00000
27 0.1317 0.00000
28 0.5867 0.00000
29 0.7027 0.00000
30 0.8335 0.00000
31 1.0323 0.00000
32 1.2008 0.00000
33 1.2965 0.00000
34 1.5332 0.00000
35 1.5674 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2300 2.00000
2 -24.0261 2.00000
3 -23.6851 2.00000
4 -23.3464 2.00000
5 -14.0777 2.00000
6 -13.4477 2.00000
7 -12.6037 2.00000
8 -11.5830 2.00000
9 -10.5587 2.00000
10 -9.7852 2.00000
11 -9.4496 2.00000
12 -9.3262 2.00000
13 -8.9955 2.00000
14 -8.6205 2.00000
15 -8.4740 2.00000
16 -8.2122 2.00000
17 -7.8981 2.00000
18 -7.7135 2.00000
19 -7.1038 2.00000
20 -6.9333 2.00000
21 -6.6960 2.00000
22 -6.5572 2.00000
23 -6.3326 2.00082
24 -6.2136 2.01047
25 -5.9472 1.97649
26 0.0887 0.00000
27 0.1030 0.00000
28 0.4996 0.00000
29 0.6977 0.00000
30 0.8220 0.00000
31 1.0206 0.00000
32 1.1483 0.00000
33 1.3716 0.00000
34 1.4859 0.00000
35 1.7333 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2299 2.00000
2 -24.0261 2.00000
3 -23.6850 2.00000
4 -23.3464 2.00000
5 -14.0781 2.00000
6 -13.4480 2.00000
7 -12.6023 2.00000
8 -11.5827 2.00000
9 -10.5607 2.00000
10 -9.7847 2.00000
11 -9.4516 2.00000
12 -9.3243 2.00000
13 -8.9958 2.00000
14 -8.6217 2.00000
15 -8.4697 2.00000
16 -8.2103 2.00000
17 -7.8960 2.00000
18 -7.7139 2.00000
19 -7.1077 2.00000
20 -6.9331 2.00000
21 -6.6963 2.00000
22 -6.5556 2.00000
23 -6.3372 2.00073
24 -6.2089 2.01136
25 -5.9570 1.99999
26 0.0506 0.00000
27 0.2512 0.00000
28 0.6032 0.00000
29 0.6654 0.00000
30 0.8270 0.00000
31 0.9745 0.00000
32 1.1952 0.00000
33 1.2915 0.00000
34 1.4367 0.00000
35 1.5798 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2296 2.00000
2 -24.0257 2.00000
3 -23.6847 2.00000
4 -23.3460 2.00000
5 -14.0775 2.00000
6 -13.4476 2.00000
7 -12.6035 2.00000
8 -11.5824 2.00000
9 -10.5577 2.00000
10 -9.7844 2.00000
11 -9.4510 2.00000
12 -9.3261 2.00000
13 -8.9945 2.00000
14 -8.6199 2.00000
15 -8.4729 2.00000
16 -8.2112 2.00000
17 -7.8982 2.00000
18 -7.7128 2.00000
19 -7.1053 2.00000
20 -6.9334 2.00000
21 -6.6951 2.00000
22 -6.5573 2.00000
23 -6.3335 2.00080
24 -6.2080 2.01155
25 -5.9500 1.98359
26 0.0911 0.00000
27 0.1884 0.00000
28 0.5787 0.00000
29 0.6398 0.00000
30 0.9323 0.00000
31 1.1090 0.00000
32 1.1659 0.00000
33 1.3058 0.00000
34 1.4900 0.00000
35 1.5619 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 -0.046 -0.021 0.004 0.057 0.026 -0.005
-16.754 20.558 0.058 0.027 -0.005 -0.073 -0.034 0.007
-0.046 0.058 -10.244 0.011 -0.037 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.245 0.060 -0.015 12.654 -0.081
0.004 -0.005 -0.037 0.060 -10.340 0.049 -0.081 12.781
0.057 -0.073 12.653 -0.015 0.049 -15.548 0.020 -0.066
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.550 0.109
-0.005 0.007 0.049 -0.081 12.781 -0.066 0.109 -15.720
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.159 0.072 -0.014 0.064 0.029 -0.006
0.572 0.140 0.148 0.068 -0.013 0.029 0.013 -0.002
0.159 0.148 2.270 -0.022 0.072 0.281 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.286 -0.083
-0.014 -0.013 0.072 -0.120 2.460 0.050 -0.083 0.412
0.064 0.029 0.281 -0.015 0.050 0.039 -0.005 0.014
0.029 0.013 -0.015 0.286 -0.083 -0.005 0.041 -0.023
-0.006 -0.002 0.050 -0.083 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 6.62943 979.32376 -115.47354 -57.63980 -32.39898 -584.17713
Hartree 736.34446 1401.75133 701.68969 -59.51290 -16.23043 -424.83421
E(xc) -204.16084 -203.49713 -204.47104 0.06922 -0.01647 -0.29492
Local -1318.59656 -2933.95179 -1183.28146 125.39718 46.81309 997.54245
n-local 17.03033 16.36437 15.80454 0.51600 -0.54933 -0.27723
augment 6.97099 6.47866 8.31388 -0.63458 0.17813 0.42479
Kinetic 745.49693 722.94018 766.84513 -7.98888 2.20329 11.42810
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7522073 -3.0575520 -3.0397541 0.2062468 -0.0006884 -0.1881464
in kB -4.4095241 -4.8987405 -4.8702251 0.3304439 -0.0011029 -0.3014439
external PRESSURE = -4.7261633 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
-----------------------------------------------------------------------------------------------
-.315E+02 0.184E+03 0.614E+02 0.332E+02 -.203E+03 -.700E+02 -.170E+01 0.186E+02 0.862E+01 -.145E-03 -.255E-03 0.201E-03
-.585E+02 -.423E+02 0.135E+03 0.536E+02 0.379E+02 -.150E+03 0.487E+01 0.437E+01 0.145E+02 0.461E-03 0.310E-03 -.113E-03
0.129E+02 0.475E+02 -.125E+03 0.117E+01 -.481E+02 0.133E+03 -.141E+02 0.562E+00 -.744E+01 -.639E-03 -.341E-03 0.280E-04
0.111E+03 -.156E+03 0.244E+02 -.145E+03 0.159E+03 -.430E+02 0.332E+02 -.382E+01 0.187E+02 -.762E-03 0.786E-03 0.218E-03
0.117E+03 0.132E+03 -.182E+01 -.119E+03 -.134E+03 0.149E+01 0.272E+01 0.220E+01 0.321E+00 -.748E-03 -.912E-03 -.476E-04
-.162E+03 0.636E+02 0.181E+02 0.165E+03 -.646E+02 -.175E+02 -.359E+01 0.103E+01 -.606E+00 0.731E-03 -.186E-03 0.597E-04
0.810E+02 -.256E+02 -.146E+03 -.823E+02 0.270E+02 0.149E+03 0.136E+01 -.129E+01 -.302E+01 -.562E-03 0.132E-02 0.641E-04
-.209E+02 -.144E+03 0.438E+02 0.202E+02 0.148E+03 -.439E+02 0.659E+00 -.329E+01 0.107E+00 -.720E-04 0.679E-03 -.212E-04
0.116E+02 0.427E+02 -.252E+02 -.118E+02 -.453E+02 0.270E+02 0.167E+00 0.264E+01 -.177E+01 -.798E-04 -.983E-04 0.168E-04
0.441E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.205E+00 0.202E+01 -.477E-04 -.705E-04 0.598E-04
-.336E+02 0.273E+02 0.327E+02 0.352E+02 -.289E+02 -.350E+02 -.157E+01 0.165E+01 0.227E+01 0.590E-04 -.585E-04 -.285E-04
-.419E+02 0.131E+01 -.315E+02 0.437E+02 -.790E+00 0.341E+02 -.179E+01 -.503E+00 -.253E+01 0.856E-04 -.179E-04 0.421E-04
0.477E+02 0.336E+01 -.207E+02 -.508E+02 -.386E+01 0.212E+02 0.311E+01 0.526E+00 -.513E+00 -.376E-04 0.464E-04 0.175E-04
-.127E+02 -.123E+02 -.465E+02 0.143E+02 0.129E+02 0.492E+02 -.160E+01 -.658E+00 -.263E+01 -.237E-04 0.877E-04 0.701E-04
0.299E+02 -.234E+02 0.230E+02 -.329E+02 0.240E+02 -.237E+02 0.302E+01 -.686E+00 0.619E+00 0.385E-04 0.613E-04 0.462E-05
-.247E+02 -.266E+02 0.286E+02 0.266E+02 0.280E+02 -.307E+02 -.188E+01 -.137E+01 0.209E+01 -.322E-04 0.504E-04 -.795E-06
-.212E+02 -.289E+02 -.245E+02 0.219E+02 0.300E+02 0.272E+02 -.728E+00 -.103E+01 -.272E+01 -.227E-04 0.669E-04 -.104E-04
-.662E+02 -.691E+02 -.259E+01 0.738E+02 0.741E+02 0.215E+01 -.711E+01 -.478E+01 0.416E+00 -.563E-03 -.216E-03 0.485E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.140E+02 -.285E+02 0.426E-13 0.426E-13 -.711E-14 0.175E+02 0.140E+02 0.285E+02 -.236E-02 0.126E-02 0.608E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67372 2.42548 4.73333 -0.004121 0.014647 0.007547
5.52277 4.75595 3.65817 0.020995 -0.032393 -0.007545
3.31624 3.79989 6.59813 -0.036058 -0.012782 0.011388
2.68948 6.44572 6.21066 -0.462846 -0.378223 0.102185
3.28047 2.49453 5.60243 0.017810 0.003637 -0.008696
5.98263 3.32019 4.30228 0.020235 0.012183 -0.016582
2.62637 5.14860 7.24048 0.034125 0.125141 -0.051318
5.31423 6.38508 3.72496 -0.036766 0.026697 -0.019209
3.20088 1.26010 6.42835 -0.001224 0.003269 -0.001759
2.13392 2.59459 4.65597 -0.005063 0.009604 0.022062
6.71048 2.55829 3.25676 -0.008405 -0.013863 0.000858
6.83150 3.56560 5.50391 -0.010725 0.018267 -0.006124
1.18044 4.89620 7.47733 0.025550 0.017957 -0.010271
3.38637 5.46101 8.48286 -0.027419 -0.043552 0.024983
3.89287 6.71642 3.42458 0.029370 -0.005137 -0.029614
6.21203 7.03905 2.73163 0.019113 0.003513 0.011426
5.64643 6.89653 5.09567 0.000612 -0.001445 -0.001534
3.50004 6.96195 6.18307 0.424816 0.252481 -0.027797
-----------------------------------------------------------------------------------
total drift: -0.001400 0.022298 0.005738
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4149593587 eV
energy without entropy= -90.4302507391 energy(sigma->0) = -90.42005649
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.980 0.005 4.216
3 1.235 2.977 0.004 4.216
4 1.245 2.949 0.011 4.205
5 0.671 0.956 0.306 1.934
6 0.671 0.957 0.308 1.936
7 0.673 0.959 0.298 1.931
8 0.686 0.978 0.206 1.870
9 0.152 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 0.150 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 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.14 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 161.036
User time (sec): 159.720
System time (sec): 1.316
Elapsed time (sec): 161.395
Maximum memory used (kb): 893256.
Average memory used (kb): N/A
Minor page faults: 179964
Major page faults: 0
Voluntary context switches: 5863