iterations/neb0_image02_iter5_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 2024.09.29 20:40:59
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 0.468 0.241 0.475- 6 1.63 5 1.64
2 0.563 0.471 0.370- 6 1.66 8 1.69
3 0.332 0.373 0.659- 5 1.61 7 1.68
4 0.290 0.646 0.617- 18 0.89 7 1.71
5 0.329 0.246 0.560- 9 1.48 10 1.48 3 1.61 1 1.64
6 0.603 0.323 0.434- 11 1.48 12 1.49 1 1.63 2 1.66
7 0.269 0.515 0.724- 14 1.46 13 1.48 3 1.68 4 1.71
8 0.518 0.634 0.380- 16 1.47 17 1.50 15 1.62 2 1.69
9 0.320 0.124 0.644- 5 1.48
10 0.214 0.257 0.466- 5 1.48
11 0.673 0.246 0.329- 6 1.48
12 0.688 0.344 0.555- 6 1.49
13 0.123 0.493 0.737- 7 1.48
14 0.342 0.536 0.849- 7 1.46
15 0.381 0.712 0.344- 8 1.62
16 0.599 0.701 0.276- 8 1.47
17 0.566 0.687 0.511- 8 1.50
18 0.331 0.723 0.600- 4 0.89
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)
0.468015470 0.240666370 0.474995860
0.563084550 0.470942620 0.369633370
0.331881790 0.373275560 0.658772770
0.290343340 0.645921740 0.616933040
0.328512760 0.246224020 0.560397370
0.602903020 0.323393400 0.434228320
0.269306520 0.514724680 0.724004960
0.518368780 0.633681590 0.379518900
0.320162740 0.124345380 0.644405810
0.214368350 0.257042290 0.466126030
0.673229360 0.245651890 0.329397220
0.687507560 0.344380260 0.554695700
0.123170210 0.492860980 0.736985540
0.342170620 0.536141020 0.848630790
0.381166770 0.711954290 0.344435810
0.598882460 0.701360870 0.276277860
0.566302420 0.686569640 0.511125240
0.330709410 0.723381360 0.600493400
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)
0.46801547 0.24066637 0.47499586
0.56308455 0.47094262 0.36963337
0.33188179 0.37327556 0.65877277
0.29034334 0.64592174 0.61693304
0.32851276 0.24622402 0.56039737
0.60290302 0.32339340 0.43422832
0.26930652 0.51472468 0.72400496
0.51836878 0.63368159 0.37951890
0.32016274 0.12434538 0.64440581
0.21436835 0.25704229 0.46612603
0.67322936 0.24565189 0.32939722
0.68750756 0.34438026 0.55469570
0.12317021 0.49286098 0.73698554
0.34217062 0.53614102 0.84863079
0.38116677 0.71195429 0.34443581
0.59888246 0.70136087 0.27627786
0.56630242 0.68656964 0.51112524
0.33070941 0.72338136 0.60049340
position of ions in cartesian coordinates (Angst):
4.68015470 2.40666370 4.74995860
5.63084550 4.70942620 3.69633370
3.31881790 3.73275560 6.58772770
2.90343340 6.45921740 6.16933040
3.28512760 2.46224020 5.60397370
6.02903020 3.23393400 4.34228320
2.69306520 5.14724680 7.24004960
5.18368780 6.33681590 3.79518900
3.20162740 1.24345380 6.44405810
2.14368350 2.57042290 4.66126030
6.73229360 2.45651890 3.29397220
6.87507560 3.44380260 5.54695700
1.23170210 4.92860980 7.36985540
3.42170620 5.36141020 8.48630790
3.81166770 7.11954290 3.44435810
5.98882460 7.01360870 2.76277860
5.66302420 6.86569640 5.11125240
3.30709410 7.23381360 6.00493400
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
Maximum index for augmentation-charges 4063 (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) : 0.3666203E+03 (-0.1429512E+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 = 870.73282451
-Hartree energ DENC = -2665.52599737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76628477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00584155
eigenvalues EBANDS = -271.07175055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.62033779 eV
energy without entropy = 366.62617934 energy(sigma->0) = 366.62228498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) :-0.3623097E+03 (-0.3494833E+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 = 870.73282451
-Hartree energ DENC = -2665.52599737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76628477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00169215
eigenvalues EBANDS = -633.38900652
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.31061552 eV
energy without entropy = 4.30892337 energy(sigma->0) = 4.31005147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9923234E+02 (-0.9888209E+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 = 870.73282451
-Hartree energ DENC = -2665.52599737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76628477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01732527
eigenvalues EBANDS = -732.63697554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.92172038 eV
energy without entropy = -94.93904565 energy(sigma->0) = -94.92749547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4553187E+01 (-0.4542326E+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 = 870.73282451
-Hartree energ DENC = -2665.52599737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76628477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01228309
eigenvalues EBANDS = -737.18511996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.47490698 eV
energy without entropy = -99.48719007 energy(sigma->0) = -99.47900134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9500718E-01 (-0.9496721E-01)
number of electron 50.0000025 magnetization
augmentation part 2.7181270 magnetization
Broyden mixing:
rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01
rms(prec ) = 0.27419E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2665.52599737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.76628477
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01221272
eigenvalues EBANDS = -737.28005677
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.56991416 eV
energy without entropy = -99.58212688 energy(sigma->0) = -99.57398507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8938452E+01 (-0.3207680E+01)
number of electron 50.0000021 magnetization
augmentation part 2.1442265 magnetization
Broyden mixing:
rms(total) = 0.11599E+01 rms(broyden)= 0.11595E+01
rms(prec ) = 0.12926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1441
1.1441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2769.71030049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59924636
PAW double counting = 3062.47300766 -3000.92304550
entropy T*S EENTRO = 0.02991853
eigenvalues EBANDS = -629.46826476
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.63146250 eV
energy without entropy = -90.66138103 energy(sigma->0) = -90.64143535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.7886166E+00 (-0.1870835E+00)
number of electron 50.0000020 magnetization
augmentation part 2.0539008 magnetization
Broyden mixing:
rms(total) = 0.48379E+00 rms(broyden)= 0.48372E+00
rms(prec ) = 0.59192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
1.1566 1.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2794.81592346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.61388103
PAW double counting = 4614.58289186 -4553.15919754
entropy T*S EENTRO = 0.02670151
eigenvalues EBANDS = -605.45917502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.84284591 eV
energy without entropy = -89.86954742 energy(sigma->0) = -89.85174641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3795623E+00 (-0.5526382E-01)
number of electron 50.0000021 magnetization
augmentation part 2.0765469 magnetization
Broyden mixing:
rms(total) = 0.17771E+00 rms(broyden)= 0.17770E+00
rms(prec ) = 0.24021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4578
2.1761 1.0986 1.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2809.08309022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.79752641
PAW double counting = 5260.55141856 -5199.13891460
entropy T*S EENTRO = 0.02494891
eigenvalues EBANDS = -591.98314832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.46328357 eV
energy without entropy = -89.48823248 energy(sigma->0) = -89.47159988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9427609E-01 (-0.1452007E-01)
number of electron 50.0000022 magnetization
augmentation part 2.0783678 magnetization
Broyden mixing:
rms(total) = 0.43806E-01 rms(broyden)= 0.43783E-01
rms(prec ) = 0.86502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5095
2.3920 1.0883 1.0883 1.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2825.57861101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86298702
PAW double counting = 5549.58450912 -5488.23878024
entropy T*S EENTRO = 0.02368414
eigenvalues EBANDS = -576.39077221
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36900749 eV
energy without entropy = -89.39269163 energy(sigma->0) = -89.37690220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6959534E-02 (-0.3770101E-02)
number of electron 50.0000022 magnetization
augmentation part 2.0701884 magnetization
Broyden mixing:
rms(total) = 0.30296E-01 rms(broyden)= 0.30284E-01
rms(prec ) = 0.54279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5548
2.2758 2.2758 0.9555 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2833.87221230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.21877143
PAW double counting = 5579.60014851 -5518.26802043
entropy T*S EENTRO = 0.02275049
eigenvalues EBANDS = -568.43146135
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36204796 eV
energy without entropy = -89.38479844 energy(sigma->0) = -89.36963145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.4920639E-02 (-0.9321115E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0749984 magnetization
Broyden mixing:
rms(total) = 0.12617E-01 rms(broyden)= 0.12610E-01
rms(prec ) = 0.30980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5270
2.5952 2.2743 1.0167 1.0167 1.1297 1.1297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2835.34282433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16846711
PAW double counting = 5517.94639256 -5456.57821780
entropy T*S EENTRO = 0.02251813
eigenvalues EBANDS = -566.95127997
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36696859 eV
energy without entropy = -89.38948672 energy(sigma->0) = -89.37447464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1938602E-02 (-0.2721753E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0743268 magnetization
Broyden mixing:
rms(total) = 0.11180E-01 rms(broyden)= 0.11179E-01
rms(prec ) = 0.22681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6062
2.8686 2.6637 0.9560 1.1931 1.1931 1.1844 1.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2837.75803058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25566137
PAW double counting = 5526.09600584 -5464.72525714
entropy T*S EENTRO = 0.02251652
eigenvalues EBANDS = -564.62777891
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.36890720 eV
energy without entropy = -89.39142372 energy(sigma->0) = -89.37641270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 782
total energy-change (2. order) :-0.4296731E-02 (-0.3502015E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0732037 magnetization
Broyden mixing:
rms(total) = 0.90851E-02 rms(broyden)= 0.90798E-02
rms(prec ) = 0.14718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6219
3.2092 2.4071 2.1752 0.9430 1.1135 1.1135 1.0071 1.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2839.51135234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27126542
PAW double counting = 5516.95353614 -5455.57456684
entropy T*S EENTRO = 0.02274905
eigenvalues EBANDS = -562.90281106
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37320393 eV
energy without entropy = -89.39595297 energy(sigma->0) = -89.38078694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1841667E-02 (-0.7021633E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0730274 magnetization
Broyden mixing:
rms(total) = 0.56804E-02 rms(broyden)= 0.56798E-02
rms(prec ) = 0.94347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6683
3.8908 2.5956 2.1086 0.9479 1.0893 1.1447 1.1447 1.0463 1.0463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.23567197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29384327
PAW double counting = 5524.58134726 -5463.20160488
entropy T*S EENTRO = 0.02268720
eigenvalues EBANDS = -562.20362217
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37504559 eV
energy without entropy = -89.39773280 energy(sigma->0) = -89.38260799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2138688E-02 (-0.1029838E-03)
number of electron 50.0000022 magnetization
augmentation part 2.0730562 magnetization
Broyden mixing:
rms(total) = 0.33529E-02 rms(broyden)= 0.33470E-02
rms(prec ) = 0.57638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7631
5.0729 2.6849 2.1294 1.4017 0.9372 1.0633 1.1358 1.1358 1.0350 1.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.63300104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29536245
PAW double counting = 5521.98101428 -5460.60198168
entropy T*S EENTRO = 0.02260386
eigenvalues EBANDS = -561.80915786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37718428 eV
energy without entropy = -89.39978814 energy(sigma->0) = -89.38471890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1228499E-02 (-0.1352416E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0731967 magnetization
Broyden mixing:
rms(total) = 0.20709E-02 rms(broyden)= 0.20706E-02
rms(prec ) = 0.35141E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7809
5.4497 2.6037 2.6037 1.0709 1.0709 1.3002 1.3002 1.1565 1.1565 0.9954
0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.76674621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29241663
PAW double counting = 5522.32372912 -5460.94455888
entropy T*S EENTRO = 0.02266685
eigenvalues EBANDS = -561.67389598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37841278 eV
energy without entropy = -89.40107963 energy(sigma->0) = -89.38596840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8737718E-03 (-0.2029636E-04)
number of electron 50.0000022 magnetization
augmentation part 2.0729764 magnetization
Broyden mixing:
rms(total) = 0.16328E-02 rms(broyden)= 0.16310E-02
rms(prec ) = 0.24475E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9189
6.6619 3.0196 2.5119 2.1655 1.0425 1.0425 1.1719 1.1719 1.1834 1.1834
0.9361 0.9361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.88282352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29475534
PAW double counting = 5524.52963540 -5463.15174628
entropy T*S EENTRO = 0.02275477
eigenvalues EBANDS = -561.55983797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37928655 eV
energy without entropy = -89.40204133 energy(sigma->0) = -89.38687148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4505220E-03 (-0.5887086E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0731996 magnetization
Broyden mixing:
rms(total) = 0.85181E-03 rms(broyden)= 0.85144E-03
rms(prec ) = 0.12042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9332
7.0276 3.5934 2.5619 2.1935 1.0412 1.0412 1.1365 1.1365 1.2407 1.1199
1.1199 0.9593 0.9593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.79115562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28753390
PAW double counting = 5522.82731049 -5461.44899478
entropy T*S EENTRO = 0.02278040
eigenvalues EBANDS = -561.64518716
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37973707 eV
energy without entropy = -89.40251748 energy(sigma->0) = -89.38733054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1235587E-03 (-0.1259742E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0732208 magnetization
Broyden mixing:
rms(total) = 0.39373E-03 rms(broyden)= 0.39354E-03
rms(prec ) = 0.60664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9642
7.2774 3.9310 2.5518 2.2749 1.7050 1.0536 1.0536 1.2683 1.2683 1.1393
1.1393 0.9377 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.78827557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28707189
PAW double counting = 5523.01607939 -5461.63766563
entropy T*S EENTRO = 0.02276720
eigenvalues EBANDS = -561.64781361
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37986063 eV
energy without entropy = -89.40262783 energy(sigma->0) = -89.38744970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 500
total energy-change (2. order) :-0.9494050E-04 (-0.2016953E-05)
number of electron 50.0000022 magnetization
augmentation part 2.0731655 magnetization
Broyden mixing:
rms(total) = 0.46625E-03 rms(broyden)= 0.46586E-03
rms(prec ) = 0.61047E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
7.4049 4.2587 2.6400 2.3512 2.0243 1.0622 1.0622 1.1651 1.1651 1.1387
1.1387 1.0812 1.0812 0.9025 0.9573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.77995206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28727101
PAW double counting = 5523.24009479 -5461.86165629
entropy T*S EENTRO = 0.02274870
eigenvalues EBANDS = -561.65643743
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37995557 eV
energy without entropy = -89.40270428 energy(sigma->0) = -89.38753847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2318812E-04 (-0.3015663E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0731770 magnetization
Broyden mixing:
rms(total) = 0.31546E-03 rms(broyden)= 0.31541E-03
rms(prec ) = 0.40820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9842
7.7205 4.6691 2.6645 2.6645 2.0334 1.2755 1.2755 1.0695 1.0695 1.2880
1.1326 1.1326 0.9780 0.9780 0.8978 0.8978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.77860625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28738430
PAW double counting = 5523.25980906 -5461.88136350
entropy T*S EENTRO = 0.02276381
eigenvalues EBANDS = -561.65794188
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37997876 eV
energy without entropy = -89.40274258 energy(sigma->0) = -89.38756670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.1360678E-04 (-0.4564244E-06)
number of electron 50.0000022 magnetization
augmentation part 2.0731859 magnetization
Broyden mixing:
rms(total) = 0.24048E-03 rms(broyden)= 0.24023E-03
rms(prec ) = 0.30741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9313
7.8385 4.7677 2.8693 2.5562 1.9843 1.4582 1.0977 1.0977 1.0228 1.0228
1.1114 1.1114 1.0773 1.0773 0.9454 0.9454 0.8480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.77835493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28740136
PAW double counting = 5523.16578953 -5461.78737852
entropy T*S EENTRO = 0.02277310
eigenvalues EBANDS = -561.65819861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37999237 eV
energy without entropy = -89.40276547 energy(sigma->0) = -89.38758340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2104643E-05 (-0.8893363E-07)
number of electron 50.0000022 magnetization
augmentation part 2.0731859 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 870.73282451
-Hartree energ DENC = -2840.77956503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28745152
PAW double counting = 5523.14040455 -5461.76202616
entropy T*S EENTRO = 0.02276511
eigenvalues EBANDS = -561.65700015
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.37999447 eV
energy without entropy = -89.40275958 energy(sigma->0) = -89.38758284
--------------------------------------------------------------------------------------------------------
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 -79.6696 2 -79.5978 3 -79.7279 4 -79.5576 5 -93.0390
6 -93.1084 7 -93.4090 8 -92.8983 9 -39.6664 10 -39.6578
11 -39.6875 12 -39.6447 13 -39.8785 14 -40.0155 15 -39.3924
16 -39.2832 17 -39.6393 18 -45.3149
E-fermi : -5.7051 XC(G=0): -2.6562 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2291 2.00000
2 -24.0217 2.00000
3 -23.5933 2.00000
4 -23.2520 2.00000
5 -14.2832 2.00000
6 -13.6242 2.00000
7 -12.7949 2.00000
8 -11.7204 2.00000
9 -10.4920 2.00000
10 -9.8948 2.00000
11 -9.4457 2.00000
12 -9.2838 2.00000
13 -8.9212 2.00000
14 -8.5632 2.00000
15 -8.4877 2.00000
16 -7.9890 2.00000
17 -7.6986 2.00000
18 -7.4258 2.00000
19 -7.0701 2.00000
20 -6.8499 2.00000
21 -6.7628 2.00000
22 -6.3499 2.00005
23 -6.1577 2.00625
24 -6.0440 2.03759
25 -5.8596 1.96534
26 -0.5135 -0.00000
27 0.1073 0.00000
28 0.5304 0.00000
29 0.6144 0.00000
30 0.6579 0.00000
31 1.0703 0.00000
32 1.3177 0.00000
33 1.4500 0.00000
34 1.5581 0.00000
35 1.6805 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0223 2.00000
3 -23.5938 2.00000
4 -23.2525 2.00000
5 -14.2835 2.00000
6 -13.6246 2.00000
7 -12.7952 2.00000
8 -11.7210 2.00000
9 -10.4911 2.00000
10 -9.8955 2.00000
11 -9.4472 2.00000
12 -9.2849 2.00000
13 -8.9204 2.00000
14 -8.5628 2.00000
15 -8.4880 2.00000
16 -7.9897 2.00000
17 -7.7001 2.00000
18 -7.4268 2.00000
19 -7.0727 2.00000
20 -6.8514 2.00000
21 -6.7637 2.00000
22 -6.3502 2.00005
23 -6.1544 2.00667
24 -6.0461 2.03670
25 -5.8630 1.97444
26 -0.5046 -0.00000
27 0.2883 0.00000
28 0.5260 0.00000
29 0.6528 0.00000
30 0.6785 0.00000
31 0.8618 0.00000
32 1.1598 0.00000
33 1.4286 0.00000
34 1.5350 0.00000
35 1.6321 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2296 2.00000
2 -24.0223 2.00000
3 -23.5937 2.00000
4 -23.2526 2.00000
5 -14.2825 2.00000
6 -13.6251 2.00000
7 -12.7971 2.00000
8 -11.7207 2.00000
9 -10.4879 2.00000
10 -9.8946 2.00000
11 -9.4456 2.00000
12 -9.2898 2.00000
13 -8.9202 2.00000
14 -8.5659 2.00000
15 -8.4887 2.00000
16 -7.9907 2.00000
17 -7.7008 2.00000
18 -7.4249 2.00000
19 -7.0713 2.00000
20 -6.8496 2.00000
21 -6.7576 2.00000
22 -6.3555 2.00004
23 -6.1586 2.00615
24 -6.0475 2.03608
25 -5.8508 1.93886
26 -0.4599 -0.00000
27 0.1329 0.00000
28 0.3786 0.00000
29 0.6321 0.00000
30 0.7075 0.00000
31 1.0197 0.00000
32 1.1711 0.00000
33 1.4061 0.00000
34 1.5223 0.00000
35 1.6328 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2297 2.00000
2 -24.0223 2.00000
3 -23.5937 2.00000
4 -23.2525 2.00000
5 -14.2835 2.00000
6 -13.6244 2.00000
7 -12.7954 2.00000
8 -11.7211 2.00000
9 -10.4916 2.00000
10 -9.8956 2.00000
11 -9.4473 2.00000
12 -9.2837 2.00000
13 -8.9211 2.00000
14 -8.5638 2.00000
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19 -7.0703 2.00000
20 -6.8497 2.00000
21 -6.7631 2.00000
22 -6.3521 2.00005
23 -6.1584 2.00617
24 -6.0450 2.03717
25 -5.8609 1.96894
26 -0.5082 -0.00000
27 0.2615 0.00000
28 0.4329 0.00000
29 0.6058 0.00000
30 0.7260 0.00000
31 1.0462 0.00000
32 1.1551 0.00000
33 1.4727 0.00000
34 1.5408 0.00000
35 1.6050 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2296 2.00000
2 -24.0223 2.00000
3 -23.5937 2.00000
4 -23.2525 2.00000
5 -14.2823 2.00000
6 -13.6252 2.00000
7 -12.7971 2.00000
8 -11.7208 2.00000
9 -10.4867 2.00000
10 -9.8948 2.00000
11 -9.4468 2.00000
12 -9.2906 2.00000
13 -8.9189 2.00000
14 -8.5653 2.00000
15 -8.4886 2.00000
16 -7.9907 2.00000
17 -7.7015 2.00000
18 -7.4248 2.00000
19 -7.0732 2.00000
20 -6.8502 2.00000
21 -6.7579 2.00000
22 -6.3548 2.00004
23 -6.1542 2.00669
24 -6.0489 2.03548
25 -5.8536 1.94754
26 -0.4571 -0.00000
27 0.2299 0.00000
28 0.5165 0.00000
29 0.6001 0.00000
30 0.8104 0.00000
31 0.8632 0.00000
32 1.1486 0.00000
33 1.3170 0.00000
34 1.4975 0.00000
35 1.5620 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0222 2.00000
3 -23.5938 2.00000
4 -23.2525 2.00000
5 -14.2824 2.00000
6 -13.6250 2.00000
7 -12.7971 2.00000
8 -11.7210 2.00000
9 -10.4872 2.00000
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12 -9.2893 2.00000
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14 -8.5662 2.00000
15 -8.4873 2.00000
16 -7.9925 2.00000
17 -7.7005 2.00000
18 -7.4252 2.00000
19 -7.0708 2.00000
20 -6.8487 2.00000
21 -6.7571 2.00000
22 -6.3567 2.00004
23 -6.1584 2.00617
24 -6.0479 2.03590
25 -5.8509 1.93893
26 -0.4499 -0.00000
27 0.1759 0.00000
28 0.4217 0.00000
29 0.6491 0.00000
30 0.8379 0.00000
31 0.9192 0.00000
32 1.0592 0.00000
33 1.2748 0.00000
34 1.5501 0.00000
35 1.6279 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2295 2.00000
2 -24.0223 2.00000
3 -23.5938 2.00000
4 -23.2525 2.00000
5 -14.2834 2.00000
6 -13.6245 2.00000
7 -12.7953 2.00000
8 -11.7211 2.00000
9 -10.4904 2.00000
10 -9.8958 2.00000
11 -9.4485 2.00000
12 -9.2845 2.00000
13 -8.9198 2.00000
14 -8.5631 2.00000
15 -8.4866 2.00000
16 -7.9913 2.00000
17 -7.6998 2.00000
18 -7.4269 2.00000
19 -7.0722 2.00000
20 -6.8503 2.00000
21 -6.7630 2.00000
22 -6.3516 2.00005
23 -6.1543 2.00668
24 -6.0464 2.03657
25 -5.8636 1.97598
26 -0.4999 -0.00000
27 0.3611 0.00000
28 0.5446 0.00000
29 0.6208 0.00000
30 0.8228 0.00000
31 0.9266 0.00000
32 1.1005 0.00000
33 1.2648 0.00000
34 1.4491 0.00000
35 1.6622 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2292 2.00000
2 -24.0218 2.00000
3 -23.5934 2.00000
4 -23.2521 2.00000
5 -14.2822 2.00000
6 -13.6249 2.00000
7 -12.7968 2.00000
8 -11.7206 2.00000
9 -10.4858 2.00000
10 -9.8950 2.00000
11 -9.4476 2.00000
12 -9.2897 2.00000
13 -8.9179 2.00000
14 -8.5652 2.00000
15 -8.4867 2.00000
16 -7.9921 2.00000
17 -7.7009 2.00000
18 -7.4246 2.00000
19 -7.0723 2.00000
20 -6.8485 2.00000
21 -6.7566 2.00000
22 -6.3558 2.00004
23 -6.1537 2.00676
24 -6.0487 2.03556
25 -5.8534 1.94701
26 -0.4469 -0.00000
27 0.2562 0.00000
28 0.5165 0.00000
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30 0.8654 0.00000
31 0.9839 0.00000
32 1.2039 0.00000
33 1.3476 0.00000
34 1.4035 0.00000
35 1.5591 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
13.676 -16.757 -0.042 -0.021 0.002 0.053 0.027 -0.002
-16.757 20.561 0.053 0.027 -0.002 -0.067 -0.034 0.003
-0.042 0.053 -10.240 0.011 -0.036 12.648 -0.015 0.048
-0.021 0.027 0.011 -10.244 0.060 -0.015 12.653 -0.080
0.002 -0.002 -0.036 0.060 -10.347 0.048 -0.080 12.790
0.053 -0.067 12.648 -0.015 0.048 -15.540 0.020 -0.065
0.027 -0.034 -0.015 12.653 -0.080 0.020 -15.547 0.107
-0.002 0.003 0.048 -0.080 12.790 -0.065 0.107 -15.732
total augmentation occupancy for first ion, spin component: 1
3.026 0.581 0.149 0.075 -0.006 0.060 0.030 -0.003
0.581 0.142 0.135 0.069 -0.006 0.027 0.014 -0.001
0.149 0.135 2.272 -0.017 0.073 0.278 -0.014 0.049
0.075 0.069 -0.017 2.293 -0.124 -0.014 0.286 -0.083
-0.006 -0.006 0.073 -0.124 2.483 0.049 -0.083 0.423
0.060 0.027 0.278 -0.014 0.049 0.038 -0.004 0.014
0.030 0.014 -0.014 0.286 -0.083 -0.004 0.041 -0.023
-0.003 -0.001 0.049 -0.083 0.423 0.014 -0.023 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 -45.17504 1043.79475 -127.88896 -60.73147 -34.01891 -602.64177
Hartree 714.82928 1442.85942 683.09262 -53.97441 -15.75124 -434.38005
E(xc) -204.10572 -203.00396 -204.27210 -0.00691 -0.16027 -0.38876
Local -1255.76204 -3026.58468 -1150.07014 123.55925 45.04462 1022.79550
n-local 14.63139 12.75292 14.90154 -0.71339 0.62948 0.84951
augment 7.99864 6.22337 8.50950 -0.34838 0.31933 0.52456
Kinetic 757.05981 710.33988 765.55079 -2.80480 6.07722 12.21509
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9906279 -6.0852509 -2.6436993 4.9798921 2.1402479 -1.0259270
in kB -4.7915162 -9.7496511 -4.2356752 7.9786702 3.4290567 -1.6437169
external PRESSURE = -6.2589475 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
-----------------------------------------------------------------------------------------------
-.287E+02 0.179E+03 0.650E+02 0.295E+02 -.197E+03 -.737E+02 -.772E+00 0.169E+02 0.867E+01 0.134E-03 -.631E-03 0.796E-05
-.753E+02 -.486E+02 0.134E+03 0.783E+02 0.472E+02 -.148E+03 -.381E+01 0.212E+01 0.148E+02 0.244E-04 0.176E-03 0.640E-04
0.253E+02 0.400E+02 -.131E+03 -.133E+02 -.390E+02 0.140E+03 -.124E+02 0.825E+00 -.863E+01 0.144E-03 -.140E-03 0.452E-03
0.835E+02 -.126E+03 0.284E+01 -.104E+03 0.106E+03 -.140E+02 0.175E+02 0.139E+02 0.129E+02 -.650E-04 0.663E-03 -.906E-04
0.120E+03 0.136E+03 0.410E+01 -.122E+03 -.137E+03 -.366E+01 0.258E+01 0.617E+00 -.821E+00 -.181E-03 0.757E-05 0.437E-03
-.163E+03 0.639E+02 0.188E+02 0.166E+03 -.655E+02 -.179E+02 -.325E+01 0.218E+01 -.115E+01 0.310E-03 -.226E-03 0.798E-04
0.800E+02 -.355E+02 -.138E+03 -.820E+02 0.351E+02 0.144E+03 0.260E+01 0.125E+01 -.740E+01 0.154E-03 -.468E-04 -.597E-04
0.472E+01 -.123E+03 0.458E+02 0.494E+00 0.131E+03 -.462E+02 -.502E+01 -.747E+01 0.246E-01 0.592E-05 0.445E-03 0.234E-04
0.121E+02 0.427E+02 -.258E+02 -.123E+02 -.455E+02 0.276E+02 0.174E+00 0.260E+01 -.184E+01 -.310E-04 -.979E-04 0.445E-04
0.445E+02 0.120E+02 0.289E+02 -.470E+02 -.118E+02 -.310E+02 0.244E+01 -.240E+00 0.203E+01 -.584E-04 -.455E-04 0.246E-04
-.330E+02 0.277E+02 0.327E+02 0.345E+02 -.294E+02 -.350E+02 -.152E+01 0.170E+01 0.229E+01 0.414E-04 -.889E-04 -.345E-04
-.417E+02 0.243E+01 -.318E+02 0.435E+02 -.196E+01 0.344E+02 -.180E+01 -.450E+00 -.257E+01 0.600E-04 -.171E-04 0.559E-04
0.485E+02 0.127E+01 -.180E+02 -.517E+02 -.163E+01 0.184E+02 0.318E+01 0.488E+00 -.257E+00 -.573E-04 -.258E-04 0.348E-04
-.120E+02 -.106E+02 -.472E+02 0.138E+02 0.112E+02 0.505E+02 -.171E+01 -.479E+00 -.285E+01 0.330E-04 0.197E-04 0.520E-04
0.235E+02 -.256E+02 0.223E+02 -.247E+02 0.253E+02 -.224E+02 0.196E+01 -.134E+01 0.590E+00 0.405E-04 0.848E-04 0.187E-04
-.223E+02 -.277E+02 0.307E+02 0.244E+02 0.291E+02 -.332E+02 -.169E+01 -.151E+01 0.222E+01 -.588E-05 0.786E-04 -.914E-05
-.244E+02 -.287E+02 -.234E+02 0.253E+02 0.297E+02 0.261E+02 -.105E+01 -.109E+01 -.263E+01 -.259E-04 0.818E-04 0.539E-05
-.343E+02 -.101E+03 0.129E+02 0.418E+02 0.115E+03 -.156E+02 -.489E+01 -.974E+01 0.232E+01 -.606E-04 -.768E-04 0.566E-04
-----------------------------------------------------------------------------------------------
0.741E+01 -.202E+02 -.177E+02 -.142E-13 -.995E-13 -.675E-13 -.741E+01 0.202E+02 0.178E+02 0.463E-03 0.162E-03 0.116E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68015 2.40666 4.74996 -0.007247 -0.261507 -0.083787
5.63085 4.70943 3.69633 -0.866597 0.716037 0.104779
3.31882 3.73276 6.58773 -0.325140 1.754374 0.973001
2.90343 6.45922 6.16933 -3.148163 -6.343039 1.736316
3.28513 2.46224 5.60397 -0.022787 -0.557513 -0.389694
6.02903 3.23393 4.34228 -0.160816 0.630509 -0.221689
2.69307 5.14725 7.24005 0.604499 0.778906 -1.954358
5.18369 6.33682 3.79519 0.195361 0.592929 -0.370725
3.20163 1.24345 6.44406 -0.011531 -0.155669 -0.023225
2.14368 2.57042 4.66126 -0.074572 -0.045477 -0.090307
6.73229 2.45652 3.29397 0.018078 0.015594 -0.034708
6.87508 3.44380 5.54696 0.030393 0.014686 0.040917
1.23170 4.92861 7.36986 -0.003305 0.136626 0.059759
3.42171 5.36141 8.48631 0.141031 0.122317 0.426002
3.81167 7.11954 3.44436 0.793593 -1.569548 0.499104
5.98882 7.01361 2.76278 0.414761 -0.033628 -0.265879
5.66302 6.86570 5.11125 -0.184803 -0.130243 0.051571
3.30709 7.23381 6.00493 2.607245 4.334646 -0.457075
-----------------------------------------------------------------------------------
total drift: 0.001473 -0.004968 0.027074
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.3799944726 eV
energy without entropy= -89.4027595776 energy(sigma->0) = -89.38758284
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.981 0.005 4.222
2 1.232 2.949 0.004 4.186
3 1.234 2.980 0.004 4.219
4 1.224 3.011 0.009 4.244
5 0.674 0.979 0.328 1.980
6 0.671 0.951 0.304 1.926
7 0.665 0.911 0.269 1.846
8 0.675 0.930 0.182 1.787
9 0.153 0.001 0.000 0.154
10 0.153 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 0.155 0.001 0.000 0.155
15 0.136 0.000 0.000 0.137
16 0.154 0.001 0.000 0.155
17 0.150 0.001 0.000 0.151
18 0.178 0.009 0.001 0.187
--------------------------------------------------
tot 9.15 15.71 1.11 25.96
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 161.701
User time (sec): 160.465
System time (sec): 1.236
Elapsed time (sec): 161.837
Maximum memory used (kb): 887336.
Average memory used (kb): N/A
Minor page faults: 107214
Major page faults: 0
Voluntary context switches: 3554