./iterations/neb0_image05_iter210_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 06:17:35
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.246 0.490- 6 1.63 5 1.64
2 0.562 0.500 0.503- 8 1.65 6 1.65
3 0.278 0.364 0.637- 5 1.64 7 1.65
4 0.181 0.598 0.527- 18 1.01 7 1.66
5 0.328 0.228 0.561- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.603 0.344 0.468- 12 1.48 11 1.48 1 1.63 2 1.65
7 0.241 0.523 0.662- 14 1.50 13 1.52 3 1.65 4 1.66
8 0.568 0.655 0.445- 17 1.49 16 1.51 15 1.51 2 1.65
9 0.338 0.120 0.661- 5 1.48
10 0.227 0.189 0.458- 5 1.49
11 0.645 0.338 0.326- 6 1.48
12 0.710 0.304 0.562- 6 1.48
13 0.134 0.523 0.769- 7 1.52
14 0.367 0.596 0.699- 7 1.50
15 0.483 0.732 0.543- 8 1.51
16 0.506 0.662 0.308- 8 1.51
17 0.708 0.706 0.436- 8 1.49
18 0.255 0.644 0.476- 4 1.01
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)
0.474374410 0.246282110 0.489637540
0.561825710 0.500264990 0.502641610
0.278033280 0.363984360 0.637133210
0.180597630 0.597993920 0.526770540
0.327528650 0.228022070 0.560879070
0.603298980 0.343896680 0.468343290
0.241420030 0.523029890 0.661944230
0.568276860 0.654936510 0.445168440
0.338438430 0.119556090 0.661144340
0.227253420 0.188803090 0.457517380
0.645447060 0.338090520 0.326283600
0.710356030 0.304134420 0.562136620
0.134051790 0.522562040 0.769320630
0.366919990 0.596091610 0.699173650
0.483473130 0.732465610 0.543287580
0.505735560 0.661869550 0.307834640
0.708067020 0.706359580 0.435518370
0.254988020 0.644174960 0.476323420
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)
0.47437441 0.24628211 0.48963754
0.56182571 0.50026499 0.50264161
0.27803328 0.36398436 0.63713321
0.18059763 0.59799392 0.52677054
0.32752865 0.22802207 0.56087907
0.60329898 0.34389668 0.46834329
0.24142003 0.52302989 0.66194423
0.56827686 0.65493651 0.44516844
0.33843843 0.11955609 0.66114434
0.22725342 0.18880309 0.45751738
0.64544706 0.33809052 0.32628360
0.71035603 0.30413442 0.56213662
0.13405179 0.52256204 0.76932063
0.36691999 0.59609161 0.69917365
0.48347313 0.73246561 0.54328758
0.50573556 0.66186955 0.30783464
0.70806702 0.70635958 0.43551837
0.25498802 0.64417496 0.47632342
position of ions in cartesian coordinates (Angst):
4.74374410 2.46282110 4.89637540
5.61825710 5.00264990 5.02641610
2.78033280 3.63984360 6.37133210
1.80597630 5.97993920 5.26770540
3.27528650 2.28022070 5.60879070
6.03298980 3.43896680 4.68343290
2.41420030 5.23029890 6.61944230
5.68276860 6.54936510 4.45168440
3.38438430 1.19556090 6.61144340
2.27253420 1.88803090 4.57517380
6.45447060 3.38090520 3.26283600
7.10356030 3.04134420 5.62136620
1.34051790 5.22562040 7.69320630
3.66919990 5.96091610 6.99173650
4.83473130 7.32465610 5.43287580
5.05735560 6.61869550 3.07834640
7.08067020 7.06359580 4.35518370
2.54988020 6.44174960 4.76323420
--------------------------------------------------------------------------------------------------------
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 4065 (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) : 0.3667203E+03 (-0.1428785E+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 = 925.50394208
-Hartree energ DENC = -2722.92857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82845236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00335140
eigenvalues EBANDS = -268.40497086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.72031119 eV
energy without entropy = 366.72366260 energy(sigma->0) = 366.72142833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.3633132E+03 (-0.3501074E+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 = 925.50394208
-Hartree energ DENC = -2722.92857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82845236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00639285
eigenvalues EBANDS = -631.72790992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.40711639 eV
energy without entropy = 3.40072354 energy(sigma->0) = 3.40498544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9878843E+02 (-0.9845769E+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 = 925.50394208
-Hartree energ DENC = -2722.92857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82845236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02668467
eigenvalues EBANDS = -730.53662806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.38130994 eV
energy without entropy = -95.40799460 energy(sigma->0) = -95.39020483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4464200E+01 (-0.4453653E+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 = 925.50394208
-Hartree energ DENC = -2722.92857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82845236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02929466
eigenvalues EBANDS = -735.00343828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.84551017 eV
energy without entropy = -99.87480482 energy(sigma->0) = -99.85527505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8916078E-01 (-0.8911624E-01)
number of electron 49.9999996 magnetization
augmentation part 2.6534125 magnetization
Broyden mixing:
rms(total) = 0.22009E+01 rms(broyden)= 0.21999E+01
rms(prec ) = 0.27079E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2722.92857897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82845236
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02923499
eigenvalues EBANDS = -735.09253939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.93467095 eV
energy without entropy = -99.96390594 energy(sigma->0) = -99.94441594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8437689E+01 (-0.3054755E+01)
number of electron 49.9999994 magnetization
augmentation part 2.0883111 magnetization
Broyden mixing:
rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01
rms(prec ) = 0.12912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1613
1.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2824.43401303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.49928160
PAW double counting = 3085.05579127 -3023.42994211
entropy T*S EENTRO = 0.03108617
eigenvalues EBANDS = -630.35827878
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.49698160 eV
energy without entropy = -91.52806777 energy(sigma->0) = -91.50734366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7953536E+00 (-0.1740016E+00)
number of electron 49.9999993 magnetization
augmentation part 2.0075588 magnetization
Broyden mixing:
rms(total) = 0.48052E+00 rms(broyden)= 0.48045E+00
rms(prec ) = 0.58585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
1.1273 1.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2849.48290059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.50428581
PAW double counting = 4659.54530397 -4598.00014532
entropy T*S EENTRO = 0.02752501
eigenvalues EBANDS = -606.43479010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.70162796 eV
energy without entropy = -90.72915297 energy(sigma->0) = -90.71080296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3714893E+00 (-0.5369242E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0305733 magnetization
Broyden mixing:
rms(total) = 0.16567E+00 rms(broyden)= 0.16566E+00
rms(prec ) = 0.22627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4657
2.2086 1.0942 1.0942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2864.60273593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.73625587
PAW double counting = 5371.99672288 -5310.45572402
entropy T*S EENTRO = 0.02415294
eigenvalues EBANDS = -592.16790367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33013865 eV
energy without entropy = -90.35429159 energy(sigma->0) = -90.33818963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8384697E-01 (-0.1347422E-01)
number of electron 49.9999993 magnetization
augmentation part 2.0327162 magnetization
Broyden mixing:
rms(total) = 0.43984E-01 rms(broyden)= 0.43961E-01
rms(prec ) = 0.86281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4893
2.3350 1.1024 1.1024 1.4177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2880.47065452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.74858100
PAW double counting = 5683.73828844 -5622.25704454
entropy T*S EENTRO = 0.02422180
eigenvalues EBANDS = -577.16877715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24629168 eV
energy without entropy = -90.27051349 energy(sigma->0) = -90.25436562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.6805212E-02 (-0.3824051E-02)
number of electron 49.9999993 magnetization
augmentation part 2.0228644 magnetization
Broyden mixing:
rms(total) = 0.30163E-01 rms(broyden)= 0.30146E-01
rms(prec ) = 0.54738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5254
2.2371 2.2371 0.9220 1.1155 1.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2888.43265927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.07520891
PAW double counting = 5712.60297458 -5651.13237317
entropy T*S EENTRO = 0.02583831
eigenvalues EBANDS = -569.51756911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.23948647 eV
energy without entropy = -90.26532478 energy(sigma->0) = -90.24809924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.2890905E-02 (-0.5866083E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0246433 magnetization
Broyden mixing:
rms(total) = 0.14595E-01 rms(broyden)= 0.14589E-01
rms(prec ) = 0.34660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5219
2.6033 2.0834 1.0485 1.0485 1.1738 1.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2890.08543348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06102043
PAW double counting = 5667.99306213 -5606.49272894
entropy T*S EENTRO = 0.02650229
eigenvalues EBANDS = -567.88389310
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24237738 eV
energy without entropy = -90.26887967 energy(sigma->0) = -90.25121147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2305630E-02 (-0.4871846E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0274320 magnetization
Broyden mixing:
rms(total) = 0.10441E-01 rms(broyden)= 0.10432E-01
rms(prec ) = 0.23159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
2.7247 2.6089 0.9717 1.1429 1.1429 1.1169 1.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2892.53108008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13135221
PAW double counting = 5664.45200001 -5602.94162021
entropy T*S EENTRO = 0.02654261
eigenvalues EBANDS = -565.52097084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24468301 eV
energy without entropy = -90.27122562 energy(sigma->0) = -90.25353054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.3218474E-02 (-0.1104027E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0274345 magnetization
Broyden mixing:
rms(total) = 0.76915E-02 rms(broyden)= 0.76907E-02
rms(prec ) = 0.14868E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7013
3.6371 2.5702 2.0877 0.9271 1.0760 1.0760 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2893.87447707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12737818
PAW double counting = 5642.66322097 -5581.14595682
entropy T*S EENTRO = 0.02674805
eigenvalues EBANDS = -564.18390807
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.24790148 eV
energy without entropy = -90.27464953 energy(sigma->0) = -90.25681750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.3343555E-02 (-0.1108784E-03)
number of electron 49.9999993 magnetization
augmentation part 2.0262218 magnetization
Broyden mixing:
rms(total) = 0.44426E-02 rms(broyden)= 0.44403E-02
rms(prec ) = 0.81507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7928
4.6337 2.6485 2.3497 1.1588 1.1588 0.9225 1.1079 1.0778 1.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.28714448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15918365
PAW double counting = 5654.60488008 -5593.08832575
entropy T*S EENTRO = 0.02678168
eigenvalues EBANDS = -562.80571349
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25124503 eV
energy without entropy = -90.27802671 energy(sigma->0) = -90.26017226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2882139E-02 (-0.5546927E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0253910 magnetization
Broyden mixing:
rms(total) = 0.33297E-02 rms(broyden)= 0.33277E-02
rms(prec ) = 0.50674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8279
5.3961 2.7681 2.2587 1.7057 1.1043 1.1043 1.0793 1.0793 0.8856 0.8980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.81108844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16643789
PAW double counting = 5656.56888310 -5595.05495825
entropy T*S EENTRO = 0.02669792
eigenvalues EBANDS = -562.28919268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25412717 eV
energy without entropy = -90.28082510 energy(sigma->0) = -90.26302648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1090542E-02 (-0.2680649E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0263837 magnetization
Broyden mixing:
rms(total) = 0.28194E-02 rms(broyden)= 0.28180E-02
rms(prec ) = 0.40074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8473
5.9347 2.9557 2.4197 1.8063 1.0248 1.0248 1.1198 1.1198 1.0009 1.0009
0.9125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.74142091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15391426
PAW double counting = 5652.84009278 -5591.32266618
entropy T*S EENTRO = 0.02668357
eigenvalues EBANDS = -562.35091452
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25521772 eV
energy without entropy = -90.28190129 energy(sigma->0) = -90.26411224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.6260546E-03 (-0.1520895E-04)
number of electron 49.9999993 magnetization
augmentation part 2.0266555 magnetization
Broyden mixing:
rms(total) = 0.14947E-02 rms(broyden)= 0.14934E-02
rms(prec ) = 0.22048E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7743
6.0845 2.8376 2.2224 2.0253 1.0543 1.0543 1.0361 1.0787 1.0787 1.0073
1.0073 0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.76922812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15306594
PAW double counting = 5654.39269585 -5592.87513469
entropy T*S EENTRO = 0.02672305
eigenvalues EBANDS = -562.32305908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25584377 eV
energy without entropy = -90.28256682 energy(sigma->0) = -90.26475145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2643333E-03 (-0.7743571E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0262497 magnetization
Broyden mixing:
rms(total) = 0.15078E-02 rms(broyden)= 0.15070E-02
rms(prec ) = 0.20454E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9023
6.9014 3.4851 2.6433 2.2130 1.6558 1.0729 1.0729 1.0649 1.0649 0.9247
0.8435 0.8939 0.8939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.76138289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15274262
PAW double counting = 5654.64996049 -5593.13279900
entropy T*S EENTRO = 0.02673411
eigenvalues EBANDS = -562.33045671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25610810 eV
energy without entropy = -90.28284221 energy(sigma->0) = -90.26501947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2194388E-03 (-0.2877212E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0262140 magnetization
Broyden mixing:
rms(total) = 0.10338E-02 rms(broyden)= 0.10335E-02
rms(prec ) = 0.13363E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8864
7.2974 3.6789 2.6415 2.1200 1.7011 1.1024 1.1024 0.9346 0.9104 0.9104
1.0570 1.0570 0.9486 0.9486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.77424541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15276634
PAW double counting = 5655.16137010 -5593.64415606
entropy T*S EENTRO = 0.02672562
eigenvalues EBANDS = -562.31788142
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25632754 eV
energy without entropy = -90.28305316 energy(sigma->0) = -90.26523608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.4773148E-04 (-0.2342059E-05)
number of electron 49.9999993 magnetization
augmentation part 2.0262857 magnetization
Broyden mixing:
rms(total) = 0.35571E-03 rms(broyden)= 0.35401E-03
rms(prec ) = 0.51384E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
7.4056 3.7512 2.6052 2.2576 1.5839 1.5839 0.9604 0.9604 1.0854 1.0854
1.0898 1.0898 0.8853 0.8865 0.8865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.77179745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15279142
PAW double counting = 5654.80189518 -5593.28481772
entropy T*S EENTRO = 0.02671744
eigenvalues EBANDS = -562.32025741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25637527 eV
energy without entropy = -90.28309271 energy(sigma->0) = -90.26528109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.4688174E-04 (-0.6988554E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0262324 magnetization
Broyden mixing:
rms(total) = 0.30524E-03 rms(broyden)= 0.30504E-03
rms(prec ) = 0.41315E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9138
7.8542 4.2697 2.6458 2.6458 1.7306 1.7306 0.9418 0.9418 1.0676 1.0676
1.0871 1.0871 0.9060 0.9060 0.8693 0.8693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.76462449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15254275
PAW double counting = 5654.63682350 -5593.11994638
entropy T*S EENTRO = 0.02672121
eigenvalues EBANDS = -562.32703203
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25642216 eV
energy without entropy = -90.28314337 energy(sigma->0) = -90.26532923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1407523E-04 (-0.2275964E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0262355 magnetization
Broyden mixing:
rms(total) = 0.21043E-03 rms(broyden)= 0.21038E-03
rms(prec ) = 0.27821E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8884
7.7939 4.5788 2.8092 2.5444 1.9062 1.4061 1.0168 1.0168 1.0924 1.0924
1.0889 1.0889 1.0009 1.0009 0.8971 0.8971 0.8727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.75811589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15224536
PAW double counting = 5654.52859610 -5593.01166542
entropy T*S EENTRO = 0.02672170
eigenvalues EBANDS = -562.33331136
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25643623 eV
energy without entropy = -90.28315793 energy(sigma->0) = -90.26534346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 448
total energy-change (2. order) :-0.3541975E-05 (-0.1142357E-06)
number of electron 49.9999993 magnetization
augmentation part 2.0262355 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 925.50394208
-Hartree energ DENC = -2895.75854848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15233294
PAW double counting = 5654.55383241 -5593.03689129
entropy T*S EENTRO = 0.02672183
eigenvalues EBANDS = -562.33298047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.25643977 eV
energy without entropy = -90.28316160 energy(sigma->0) = -90.26534705
--------------------------------------------------------------------------------------------------------
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 -79.8458 2 -79.7219 3 -79.5543 4 -79.5404 5 -93.1429
6 -93.2000 7 -92.8787 8 -92.9359 9 -39.6935 10 -39.6955
11 -39.7946 12 -39.8116 13 -39.3063 14 -39.3407 15 -39.8257
16 -39.7744 17 -39.9493 18 -43.4622
E-fermi : -5.8040 XC(G=0): -2.6403 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2266 2.00000
2 -23.8866 2.00000
3 -23.6279 2.00000
4 -23.3133 2.00000
5 -14.0948 2.00000
6 -13.3591 2.00000
7 -12.4277 2.00000
8 -11.3956 2.00000
9 -10.5783 2.00000
10 -9.7238 2.00000
11 -9.6832 2.00000
12 -9.3136 2.00000
13 -8.8835 2.00000
14 -8.7488 2.00000
15 -8.4223 2.00000
16 -8.0648 2.00000
17 -7.8941 2.00000
18 -7.7887 2.00000
19 -7.2201 2.00000
20 -6.9230 2.00000
21 -6.6838 2.00000
22 -6.5896 2.00000
23 -6.3013 2.00246
24 -6.0557 2.07058
25 -5.9459 1.92612
26 -0.1778 0.00000
27 0.0639 0.00000
28 0.3282 0.00000
29 0.5795 0.00000
30 0.7061 0.00000
31 1.3017 0.00000
32 1.3989 0.00000
33 1.5240 0.00000
34 1.5775 0.00000
35 1.8502 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2271 2.00000
2 -23.8869 2.00000
3 -23.6283 2.00000
4 -23.3138 2.00000
5 -14.0950 2.00000
6 -13.3596 2.00000
7 -12.4283 2.00000
8 -11.3951 2.00000
9 -10.5795 2.00000
10 -9.7228 2.00000
11 -9.6825 2.00000
12 -9.3142 2.00000
13 -8.8866 2.00000
14 -8.7496 2.00000
15 -8.4233 2.00000
16 -8.0684 2.00000
17 -7.8912 2.00000
18 -7.7865 2.00000
19 -7.2227 2.00000
20 -6.9251 2.00000
21 -6.6859 2.00000
22 -6.5896 2.00000
23 -6.3022 2.00241
24 -6.0558 2.07057
25 -5.9484 1.93458
26 -0.0783 0.00000
27 0.2145 0.00000
28 0.3214 0.00000
29 0.5398 0.00000
30 0.7925 0.00000
31 0.9655 0.00000
32 1.2213 0.00000
33 1.4136 0.00000
34 1.6050 0.00000
35 1.6985 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2270 2.00000
2 -23.8871 2.00000
3 -23.6285 2.00000
4 -23.3137 2.00000
5 -14.0946 2.00000
6 -13.3597 2.00000
7 -12.4291 2.00000
8 -11.3961 2.00000
9 -10.5746 2.00000
10 -9.7239 2.00000
11 -9.6890 2.00000
12 -9.3134 2.00000
13 -8.8808 2.00000
14 -8.7501 2.00000
15 -8.4248 2.00000
16 -8.0716 2.00000
17 -7.8917 2.00000
18 -7.7882 2.00000
19 -7.2209 2.00000
20 -6.9206 2.00000
21 -6.6859 2.00000
22 -6.5898 2.00000
23 -6.3043 2.00230
24 -6.0534 2.07077
25 -5.9442 1.92035
26 -0.1421 0.00000
27 0.0910 0.00000
28 0.5211 0.00000
29 0.5823 0.00000
30 0.6131 0.00000
31 1.0502 0.00000
32 1.3145 0.00000
33 1.3997 0.00000
34 1.5320 0.00000
35 1.7682 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2271 2.00000
2 -23.8870 2.00000
3 -23.6284 2.00000
4 -23.3137 2.00000
5 -14.0951 2.00000
6 -13.3594 2.00000
7 -12.4280 2.00000
8 -11.3961 2.00000
9 -10.5785 2.00000
10 -9.7242 2.00000
11 -9.6835 2.00000
12 -9.3142 2.00000
13 -8.8839 2.00000
14 -8.7493 2.00000
15 -8.4229 2.00000
16 -8.0654 2.00000
17 -7.8950 2.00000
18 -7.7891 2.00000
19 -7.2205 2.00000
20 -6.9240 2.00000
21 -6.6842 2.00000
22 -6.5901 2.00000
23 -6.3023 2.00240
24 -6.0561 2.07055
25 -5.9470 1.92990
26 -0.1828 0.00000
27 0.0696 0.00000
28 0.5116 0.00000
29 0.6265 0.00000
30 0.7402 0.00000
31 0.9342 0.00000
32 1.3239 0.00000
33 1.4997 0.00000
34 1.6494 0.00000
35 1.6715 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2270 2.00000
2 -23.8870 2.00000
3 -23.6284 2.00000
4 -23.3138 2.00000
5 -14.0945 2.00000
6 -13.3598 2.00000
7 -12.4294 2.00000
8 -11.3949 2.00000
9 -10.5753 2.00000
10 -9.7226 2.00000
11 -9.6879 2.00000
12 -9.3135 2.00000
13 -8.8835 2.00000
14 -8.7503 2.00000
15 -8.4250 2.00000
16 -8.0747 2.00000
17 -7.8880 2.00000
18 -7.7856 2.00000
19 -7.2227 2.00000
20 -6.9217 2.00000
21 -6.6873 2.00000
22 -6.5891 2.00000
23 -6.3047 2.00228
24 -6.0526 2.07081
25 -5.9458 1.92579
26 -0.0235 0.00000
27 0.1838 0.00000
28 0.4249 0.00000
29 0.6456 0.00000
30 0.7424 0.00000
31 0.9893 0.00000
32 1.2142 0.00000
33 1.2658 0.00000
34 1.4289 0.00000
35 1.4499 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2270 2.00000
2 -23.8869 2.00000
3 -23.6284 2.00000
4 -23.3137 2.00000
5 -14.0945 2.00000
6 -13.3597 2.00000
7 -12.4291 2.00000
8 -11.3961 2.00000
9 -10.5744 2.00000
10 -9.7240 2.00000
11 -9.6889 2.00000
12 -9.3135 2.00000
13 -8.8807 2.00000
14 -8.7499 2.00000
15 -8.4249 2.00000
16 -8.0716 2.00000
17 -7.8917 2.00000
18 -7.7882 2.00000
19 -7.2206 2.00000
20 -6.9209 2.00000
21 -6.6857 2.00000
22 -6.5896 2.00000
23 -6.3046 2.00228
24 -6.0530 2.07080
25 -5.9443 1.92063
26 -0.1507 0.00000
27 0.0963 0.00000
28 0.5286 0.00000
29 0.7336 0.00000
30 0.8192 0.00000
31 1.0353 0.00000
32 1.0837 0.00000
33 1.2812 0.00000
34 1.4235 0.00000
35 1.5792 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2270 2.00000
2 -23.8870 2.00000
3 -23.6283 2.00000
4 -23.3139 2.00000
5 -14.0950 2.00000
6 -13.3595 2.00000
7 -12.4282 2.00000
8 -11.3951 2.00000
9 -10.5793 2.00000
10 -9.7228 2.00000
11 -9.6826 2.00000
12 -9.3143 2.00000
13 -8.8866 2.00000
14 -8.7496 2.00000
15 -8.4233 2.00000
16 -8.0683 2.00000
17 -7.8910 2.00000
18 -7.7864 2.00000
19 -7.2223 2.00000
20 -6.9256 2.00000
21 -6.6858 2.00000
22 -6.5893 2.00000
23 -6.3029 2.00237
24 -6.0551 2.07064
25 -5.9482 1.93400
26 -0.0813 0.00000
27 0.1735 0.00000
28 0.4553 0.00000
29 0.5969 0.00000
30 0.8953 0.00000
31 1.0069 0.00000
32 1.0850 0.00000
33 1.3020 0.00000
34 1.5126 0.00000
35 1.6244 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2267 2.00000
2 -23.8865 2.00000
3 -23.6280 2.00000
4 -23.3135 2.00000
5 -14.0944 2.00000
6 -13.3596 2.00000
7 -12.4292 2.00000
8 -11.3945 2.00000
9 -10.5749 2.00000
10 -9.7223 2.00000
11 -9.6876 2.00000
12 -9.3133 2.00000
13 -8.8832 2.00000
14 -8.7499 2.00000
15 -8.4249 2.00000
16 -8.0744 2.00000
17 -7.8874 2.00000
18 -7.7850 2.00000
19 -7.2218 2.00000
20 -6.9216 2.00000
21 -6.6865 2.00000
22 -6.5882 2.00000
23 -6.3046 2.00228
24 -6.0515 2.07087
25 -5.9453 1.92425
26 -0.0241 0.00000
27 0.1584 0.00000
28 0.4517 0.00000
29 0.7701 0.00000
30 0.9248 0.00000
31 1.0196 0.00000
32 1.1158 0.00000
33 1.2445 0.00000
34 1.2738 0.00000
35 1.5414 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
13.704 -16.793 -0.039 -0.023 0.006 0.049 0.029 -0.008
-16.793 20.609 0.049 0.029 -0.008 -0.062 -0.037 0.010
-0.039 0.049 -10.288 0.011 -0.052 12.714 -0.014 0.070
-0.023 0.029 0.011 -10.269 0.045 -0.014 12.688 -0.061
0.006 -0.008 -0.052 0.045 -10.384 0.070 -0.061 12.842
0.049 -0.062 12.714 -0.014 0.070 -15.633 0.019 -0.094
0.029 -0.037 -0.014 12.688 -0.061 0.019 -15.598 0.081
-0.008 0.010 0.070 -0.061 12.842 -0.094 0.081 -15.805
total augmentation occupancy for first ion, spin component: 1
3.021 0.578 0.138 0.081 -0.022 0.055 0.033 -0.009
0.578 0.141 0.126 0.074 -0.022 0.025 0.015 -0.004
0.138 0.126 2.291 -0.023 0.110 0.293 -0.014 0.072
0.081 0.074 -0.023 2.262 -0.092 -0.014 0.268 -0.063
-0.022 -0.022 0.110 -0.092 2.483 0.072 -0.063 0.423
0.055 0.025 0.293 -0.014 0.072 0.042 -0.005 0.021
0.033 0.015 -0.014 0.268 -0.063 -0.005 0.037 -0.017
-0.009 -0.004 0.072 -0.063 0.423 0.021 -0.017 0.080
------------------------ 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 605.54419 1014.81911 -694.86140 -44.02563 -89.07884 -417.47053
Hartree 1274.84116 1440.60382 180.31869 -42.78628 -48.30914 -284.32656
E(xc) -203.81206 -203.19655 -204.16816 0.03811 -0.09099 -0.37843
Local -2459.13649 -3010.72147 -78.07398 91.09959 130.29330 686.42537
n-local 17.43579 16.19117 17.22329 1.17767 -1.73955 -0.37495
augment 7.09834 6.60693 7.74582 -0.42599 0.58578 0.77646
Kinetic 746.09911 724.39232 760.50317 -5.53817 8.17329 16.38571
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3969101 -3.7716181 -3.7795128 -0.4607016 -0.1661577 1.0370618
in kB -7.0446296 -6.0428010 -6.0554497 -0.7381257 -0.2662141 1.6615570
external PRESSURE = -6.3809601 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
-----------------------------------------------------------------------------------------------
-.514E+02 0.176E+03 0.789E+02 0.541E+02 -.192E+03 -.883E+02 -.277E+01 0.158E+02 0.931E+01 0.655E-04 -.724E-03 -.164E-03
-.830E+02 -.712E+02 -.301E+02 0.739E+02 0.709E+02 0.483E+02 0.931E+01 0.825E-01 -.183E+02 0.270E-04 0.223E-04 0.207E-03
0.904E+02 0.655E+02 -.128E+03 -.938E+02 -.688E+02 0.139E+03 0.338E+01 0.324E+01 -.111E+02 -.113E-03 -.278E-03 0.397E-03
0.165E+03 -.111E+03 0.844E+02 -.203E+03 0.109E+03 -.917E+02 0.395E+02 0.253E+01 0.650E+01 -.267E-03 -.133E-03 0.165E-03
0.840E+02 0.155E+03 -.334E+01 -.863E+02 -.158E+03 0.386E+01 0.199E+01 0.326E+01 -.380E+00 0.391E-03 -.359E-03 -.378E-05
-.158E+03 0.624E+02 0.562E+02 0.161E+03 -.629E+02 -.574E+02 -.332E+01 0.105E+01 0.115E+01 -.852E-04 -.529E-03 -.364E-04
0.408E+02 -.740E+02 -.143E+03 -.400E+02 0.772E+02 0.145E+03 -.968E+00 -.339E+01 -.147E+01 -.194E-03 0.287E-03 0.841E-04
-.464E+02 -.145E+03 0.604E+02 0.460E+02 0.147E+03 -.615E+02 0.112E-01 -.232E+01 0.106E+01 -.568E-04 0.317E-03 -.103E-03
0.420E+01 0.412E+02 -.320E+02 -.392E+01 -.436E+02 0.343E+02 -.218E+00 0.235E+01 -.217E+01 0.173E-04 -.109E-03 0.113E-03
0.355E+02 0.258E+02 0.309E+02 -.375E+02 -.266E+02 -.331E+02 0.213E+01 0.837E+00 0.215E+01 0.128E-04 -.519E-04 -.264E-04
-.252E+02 0.101E+02 0.480E+02 0.262E+02 -.103E+02 -.511E+02 -.902E+00 0.115E+00 0.307E+01 0.147E-04 -.618E-04 -.814E-04
-.425E+02 0.185E+02 -.233E+02 0.450E+02 -.195E+02 0.255E+02 -.235E+01 0.854E+00 -.207E+01 0.435E-04 -.169E-04 0.527E-04
0.323E+02 -.699E+01 -.418E+02 -.341E+02 0.706E+01 0.434E+02 0.213E+01 0.302E-01 -.215E+01 -.466E-04 0.876E-06 0.738E-04
-.218E+02 -.299E+02 -.354E+02 0.242E+02 0.312E+02 0.363E+02 -.261E+01 -.151E+01 -.749E+00 0.124E-04 0.763E-04 0.796E-04
0.488E+01 -.367E+02 -.174E+02 -.626E+01 0.382E+02 0.191E+02 0.167E+01 -.150E+01 -.201E+01 -.586E-04 0.118E-03 0.517E-04
0.680E+01 -.168E+02 0.433E+02 -.793E+01 0.169E+02 -.458E+02 0.122E+01 -.141E+00 0.273E+01 -.300E-04 0.567E-04 -.758E-04
-.352E+02 -.243E+02 0.826E+01 0.381E+02 0.254E+02 -.838E+01 -.293E+01 -.108E+01 0.220E+00 -.218E-05 0.169E-04 -.273E-04
-.405E+02 -.556E+02 0.551E+02 0.444E+02 0.584E+02 -.582E+02 -.511E+01 -.337E+01 0.373E+01 -.116E-03 -.448E-04 0.975E-04
-----------------------------------------------------------------------------------------------
-.401E+02 -.168E+02 0.105E+02 -.142E-13 0.213E-13 -.284E-13 0.401E+02 0.168E+02 -.105E+02 -.386E-03 -.141E-02 0.803E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74374 2.46282 4.89638 -0.151190 -0.083678 -0.045490
5.61826 5.00265 5.02642 0.183933 -0.204935 -0.116808
2.78033 3.63984 6.37133 0.000378 -0.059032 -0.131687
1.80598 5.97994 5.26771 1.221194 0.644584 -0.764524
3.27529 2.28022 5.60879 -0.274120 0.155457 0.137869
6.03299 3.43897 4.68343 0.001467 0.517572 -0.010031
2.41420 5.23030 6.61944 -0.119993 -0.134768 0.562424
5.68277 6.54937 4.45168 -0.390874 0.032100 0.013433
3.38438 1.19556 6.61144 0.068334 -0.068863 0.130520
2.27253 1.88803 4.57517 0.086755 0.090857 -0.064921
6.45447 3.38091 3.26284 0.057381 -0.125972 -0.107732
7.10356 3.04134 5.62137 0.130363 -0.102487 0.070059
1.34052 5.22562 7.69321 0.371081 0.102638 -0.471503
3.66920 5.96092 6.99174 -0.216616 -0.182962 0.139647
4.83473 7.32466 5.43288 0.278877 0.058181 -0.316074
5.05736 6.61870 3.07835 0.086979 -0.000978 0.212399
7.08067 7.06360 4.35518 -0.044408 0.004500 0.099124
2.54988 6.44175 4.76323 -1.289540 -0.642214 0.663296
-----------------------------------------------------------------------------------
total drift: 0.012221 0.013021 0.016859
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2564397729 eV
energy without entropy= -90.2831616044 energy(sigma->0) = -90.26534705
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.236 2.979 0.005 4.220
2 1.236 2.966 0.005 4.207
3 1.232 2.980 0.004 4.216
4 1.251 2.910 0.010 4.172
5 0.670 0.957 0.311 1.937
6 0.674 0.962 0.308 1.944
7 0.672 0.947 0.291 1.910
8 0.687 0.970 0.199 1.856
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.153 0.001 0.000 0.154
13 0.149 0.001 0.000 0.149
14 0.151 0.001 0.000 0.152
15 0.148 0.001 0.000 0.149
16 0.149 0.001 0.000 0.149
17 0.150 0.001 0.000 0.150
18 0.144 0.005 0.000 0.149
--------------------------------------------------
tot 9.16 15.68 1.13 25.97
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): 162.058
User time (sec): 161.154
System time (sec): 0.904
Elapsed time (sec): 162.276
Maximum memory used (kb): 891148.
Average memory used (kb): N/A
Minor page faults: 174930
Major page faults: 0
Voluntary context switches: 4032