./iterations/neb0_image01_iter201_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 05:52:14
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 0.464 0.256 0.478- 6 1.64 5 1.64
2 0.556 0.477 0.351- 6 1.64 8 1.65
3 0.324 0.375 0.675- 5 1.64 7 1.65
4 0.269 0.639 0.627- 18 0.97 7 1.65
5 0.327 0.251 0.568- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.539 0.640 0.361- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.328 0.124 0.644- 5 1.48
10 0.210 0.259 0.476- 5 1.49
11 0.666 0.250 0.328- 6 1.48
12 0.684 0.368 0.543- 6 1.49
13 0.109 0.494 0.751- 7 1.48
14 0.325 0.542 0.861- 7 1.49
15 0.403 0.679 0.315- 8 1.49
16 0.642 0.707 0.277- 8 1.49
17 0.555 0.685 0.504- 8 1.50
18 0.357 0.676 0.611- 4 0.97
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)
0.464055190 0.256117690 0.477601330
0.556328450 0.476850380 0.351493810
0.323801220 0.374732290 0.675410520
0.268918340 0.638844130 0.626902650
0.327336370 0.251222920 0.568237110
0.597018840 0.336827430 0.426628500
0.255082530 0.512926450 0.733269530
0.538940520 0.640229480 0.361224270
0.328282360 0.123633050 0.644156760
0.210471840 0.259295460 0.476372810
0.665873830 0.250451830 0.327901530
0.683828530 0.367962510 0.543492750
0.109054590 0.494082000 0.750798070
0.324500720 0.542076300 0.861349730
0.402594960 0.678510230 0.314943050
0.641633030 0.707315740 0.276931250
0.555293670 0.685012970 0.503623140
0.357070930 0.676426960 0.610721080
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)
0.46405519 0.25611769 0.47760133
0.55632845 0.47685038 0.35149381
0.32380122 0.37473229 0.67541052
0.26891834 0.63884413 0.62690265
0.32733637 0.25122292 0.56823711
0.59701884 0.33682743 0.42662850
0.25508253 0.51292645 0.73326953
0.53894052 0.64022948 0.36122427
0.32828236 0.12363305 0.64415676
0.21047184 0.25929546 0.47637281
0.66587383 0.25045183 0.32790153
0.68382853 0.36796251 0.54349275
0.10905459 0.49408200 0.75079807
0.32450072 0.54207630 0.86134973
0.40259496 0.67851023 0.31494305
0.64163303 0.70731574 0.27693125
0.55529367 0.68501297 0.50362314
0.35707093 0.67642696 0.61072108
position of ions in cartesian coordinates (Angst):
4.64055190 2.56117690 4.77601330
5.56328450 4.76850380 3.51493810
3.23801220 3.74732290 6.75410520
2.68918340 6.38844130 6.26902650
3.27336370 2.51222920 5.68237110
5.97018840 3.36827430 4.26628500
2.55082530 5.12926450 7.33269530
5.38940520 6.40229480 3.61224270
3.28282360 1.23633050 6.44156760
2.10471840 2.59295460 4.76372810
6.65873830 2.50451830 3.27901530
6.83828530 3.67962510 5.43492750
1.09054590 4.94082000 7.50798070
3.24500720 5.42076300 8.61349730
4.02594960 6.78510230 3.14943050
6.41633030 7.07315740 2.76931250
5.55293670 6.85012970 5.03623140
3.57070930 6.76426960 6.10721080
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4066 (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) : 0.3658687E+03 (-0.1430067E+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 = 839.19673669
-Hartree energ DENC = -2633.33915713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86907880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00121784
eigenvalues EBANDS = -272.58403334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.86866084 eV
energy without entropy = 365.86744301 energy(sigma->0) = 365.86825490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3626209E+03 (-0.3496190E+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 = 839.19673669
-Hartree energ DENC = -2633.33915713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86907880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00199555
eigenvalues EBANDS = -635.20568378
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.24778812 eV
energy without entropy = 3.24579256 energy(sigma->0) = 3.24712293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9880092E+02 (-0.9845294E+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 = 839.19673669
-Hartree energ DENC = -2633.33915713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86907880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02246147
eigenvalues EBANDS = -734.02707264
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.55313482 eV
energy without entropy = -95.57559629 energy(sigma->0) = -95.56062198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4686461E+01 (-0.4675382E+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 = 839.19673669
-Hartree energ DENC = -2633.33915713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86907880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03058253
eigenvalues EBANDS = -738.72165503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23959615 eV
energy without entropy = -100.27017868 energy(sigma->0) = -100.24979032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9359140E-01 (-0.9354276E-01)
number of electron 49.9999893 magnetization
augmentation part 2.6720675 magnetization
Broyden mixing:
rms(total) = 0.22248E+01 rms(broyden)= 0.22238E+01
rms(prec ) = 0.27345E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2633.33915713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86907880
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03012572
eigenvalues EBANDS = -738.81478962
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33318755 eV
energy without entropy = -100.36331327 energy(sigma->0) = -100.34322946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8637240E+01 (-0.3092314E+01)
number of electron 49.9999908 magnetization
augmentation part 2.1092364 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
1.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2736.28610573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.64480933
PAW double counting = 3109.67355189 -3048.08912399
entropy T*S EENTRO = 0.02377203
eigenvalues EBANDS = -632.49473924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69594782 eV
energy without entropy = -91.71971985 energy(sigma->0) = -91.70387183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8096194E+00 (-0.1829360E+00)
number of electron 49.9999910 magnetization
augmentation part 2.0223592 magnetization
Broyden mixing:
rms(total) = 0.48424E+00 rms(broyden)= 0.48417E+00
rms(prec ) = 0.58926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
1.1402 1.3910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2762.48466459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74328161
PAW double counting = 4741.13266921 -4679.66057419
entropy T*S EENTRO = 0.02125977
eigenvalues EBANDS = -607.47018808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88632838 eV
energy without entropy = -90.90758815 energy(sigma->0) = -90.89341497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3767084E+00 (-0.5541953E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0453486 magnetization
Broyden mixing:
rms(total) = 0.16687E+00 rms(broyden)= 0.16686E+00
rms(prec ) = 0.22597E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4693
2.2030 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2777.36372850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98537536
PAW double counting = 5463.17723439 -5401.70740672
entropy T*S EENTRO = 0.01897113
eigenvalues EBANDS = -593.45195350
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50961996 eV
energy without entropy = -90.52859109 energy(sigma->0) = -90.51594367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8219611E-01 (-0.1329992E-01)
number of electron 49.9999910 magnetization
augmentation part 2.0488078 magnetization
Broyden mixing:
rms(total) = 0.42269E-01 rms(broyden)= 0.42247E-01
rms(prec ) = 0.83322E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.3877 1.1104 1.1104 1.5217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2793.12349392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.00864994
PAW double counting = 5770.34638551 -5708.93206630
entropy T*S EENTRO = 0.01790683
eigenvalues EBANDS = -578.57669380
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42742385 eV
energy without entropy = -90.44533068 energy(sigma->0) = -90.43339279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4552702E-02 (-0.4699345E-02)
number of electron 49.9999910 magnetization
augmentation part 2.0376609 magnetization
Broyden mixing:
rms(total) = 0.32163E-01 rms(broyden)= 0.32149E-01
rms(prec ) = 0.53684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5545
2.2932 2.2932 0.9249 1.1306 1.1306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2801.84170128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38195404
PAW double counting = 5808.42006927 -5747.02099137
entropy T*S EENTRO = 0.01721818
eigenvalues EBANDS = -570.21130786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42287115 eV
energy without entropy = -90.44008933 energy(sigma->0) = -90.42861054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4095483E-02 (-0.7807529E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0411170 magnetization
Broyden mixing:
rms(total) = 0.12175E-01 rms(broyden)= 0.12173E-01
rms(prec ) = 0.30474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5521
2.6634 1.9526 1.0032 1.2440 1.2248 1.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2802.50420099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31219025
PAW double counting = 5750.77862246 -5689.34399947
entropy T*S EENTRO = 0.01690912
eigenvalues EBANDS = -569.51837589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42696663 eV
energy without entropy = -90.44387575 energy(sigma->0) = -90.43260300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3386496E-02 (-0.6426710E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0449020 magnetization
Broyden mixing:
rms(total) = 0.13070E-01 rms(broyden)= 0.13061E-01
rms(prec ) = 0.22927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5091
2.6391 2.5649 0.9488 1.1235 1.1235 1.0819 1.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2804.95638015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39059218
PAW double counting = 5753.67071038 -5692.22598457
entropy T*S EENTRO = 0.01652920
eigenvalues EBANDS = -567.15770806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43035313 eV
energy without entropy = -90.44688233 energy(sigma->0) = -90.43586286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.2421739E-02 (-0.1579685E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0429781 magnetization
Broyden mixing:
rms(total) = 0.74337E-02 rms(broyden)= 0.74320E-02
rms(prec ) = 0.14474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6353
3.2478 2.5654 1.9625 0.9278 1.0887 1.0887 1.1007 1.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2805.89603115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38719924
PAW double counting = 5738.80096650 -5677.35512154
entropy T*S EENTRO = 0.01646209
eigenvalues EBANDS = -566.21813788
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43277487 eV
energy without entropy = -90.44923695 energy(sigma->0) = -90.43826223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3192495E-02 (-0.1441766E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0416297 magnetization
Broyden mixing:
rms(total) = 0.66668E-02 rms(broyden)= 0.66636E-02
rms(prec ) = 0.98756E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7070
4.3665 2.4206 2.4206 1.1509 1.1509 1.0566 0.8830 0.9570 0.9570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.31845816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42096658
PAW double counting = 5747.21860716 -5685.77269163
entropy T*S EENTRO = 0.01629014
eigenvalues EBANDS = -564.83256934
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43596736 eV
energy without entropy = -90.45225750 energy(sigma->0) = -90.44139741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1631207E-02 (-0.3009625E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0407707 magnetization
Broyden mixing:
rms(total) = 0.53336E-02 rms(broyden)= 0.53327E-02
rms(prec ) = 0.76033E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7265
4.8893 2.5231 2.4823 1.0684 1.0684 1.1635 1.1073 1.1073 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.81421313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43484785
PAW double counting = 5750.55662630 -5689.11292521
entropy T*S EENTRO = 0.01619841
eigenvalues EBANDS = -564.35002068
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43759857 eV
energy without entropy = -90.45379698 energy(sigma->0) = -90.44299804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1399524E-02 (-0.1058142E-03)
number of electron 49.9999910 magnetization
augmentation part 2.0429662 magnetization
Broyden mixing:
rms(total) = 0.38427E-02 rms(broyden)= 0.38369E-02
rms(prec ) = 0.53557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8445
5.9473 2.8731 2.5711 1.7932 1.0248 1.0248 1.1170 1.1170 0.9785 0.9785
0.8641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.72062067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41942928
PAW double counting = 5744.42392964 -5682.97584807
entropy T*S EENTRO = 0.01619181
eigenvalues EBANDS = -564.43396796
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43899809 eV
energy without entropy = -90.45518990 energy(sigma->0) = -90.44439536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.7941435E-03 (-0.1400098E-04)
number of electron 49.9999910 magnetization
augmentation part 2.0429347 magnetization
Broyden mixing:
rms(total) = 0.33273E-02 rms(broyden)= 0.33271E-02
rms(prec ) = 0.41578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8613
6.4348 3.0640 2.3126 2.3126 1.0240 1.0240 1.1351 1.1351 1.0065 1.0065
0.9910 0.8894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.76921568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41741791
PAW double counting = 5745.29795183 -5683.85063948
entropy T*S EENTRO = 0.01621010
eigenvalues EBANDS = -564.38340480
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43979224 eV
energy without entropy = -90.45600234 energy(sigma->0) = -90.44519560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3048134E-03 (-0.8433822E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0428209 magnetization
Broyden mixing:
rms(total) = 0.17520E-02 rms(broyden)= 0.17513E-02
rms(prec ) = 0.22409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
6.9362 3.4943 2.4270 2.4270 1.7183 1.0642 1.0642 1.1350 1.1350 1.0075
1.0075 0.8800 0.8800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.72481851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41348206
PAW double counting = 5745.92990206 -5684.48192809
entropy T*S EENTRO = 0.01619338
eigenvalues EBANDS = -564.42481583
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44009705 eV
energy without entropy = -90.45629043 energy(sigma->0) = -90.44549484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.1870609E-03 (-0.8260344E-05)
number of electron 49.9999910 magnetization
augmentation part 2.0420969 magnetization
Broyden mixing:
rms(total) = 0.85115E-03 rms(broyden)= 0.84937E-03
rms(prec ) = 0.10638E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9254
7.2083 4.0192 2.6402 2.1849 1.7537 1.0461 1.0461 1.1113 1.1113 1.1053
1.1053 0.9818 0.8393 0.8027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.78428913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41785133
PAW double counting = 5749.68112219 -5688.23421046
entropy T*S EENTRO = 0.01618080
eigenvalues EBANDS = -564.36882671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44028411 eV
energy without entropy = -90.45646491 energy(sigma->0) = -90.44567771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.2954611E-04 (-0.8355127E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0420959 magnetization
Broyden mixing:
rms(total) = 0.94871E-03 rms(broyden)= 0.94859E-03
rms(prec ) = 0.11466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9080
7.4099 4.0209 2.6269 2.0618 2.0618 1.0892 1.0892 1.1697 1.1697 1.1967
1.1967 0.9843 0.8782 0.8325 0.8325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.77921950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41761500
PAW double counting = 5749.29201368 -5687.84517618
entropy T*S EENTRO = 0.01619233
eigenvalues EBANDS = -564.37362688
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44031366 eV
energy without entropy = -90.45650599 energy(sigma->0) = -90.44571110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.3591927E-04 (-0.6781133E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0421276 magnetization
Broyden mixing:
rms(total) = 0.73358E-03 rms(broyden)= 0.73351E-03
rms(prec ) = 0.92704E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9217
7.5346 4.2938 2.7105 2.7105 2.0811 1.0825 1.0825 1.1014 1.1014 1.2313
1.1689 1.1689 0.9133 0.8893 0.8893 0.7876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.77604915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41776040
PAW double counting = 5748.17033424 -5686.72360746
entropy T*S EENTRO = 0.01620211
eigenvalues EBANDS = -564.37687761
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44034958 eV
energy without entropy = -90.45655169 energy(sigma->0) = -90.44575028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1343895E-04 (-0.4797260E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0421793 magnetization
Broyden mixing:
rms(total) = 0.33158E-03 rms(broyden)= 0.33145E-03
rms(prec ) = 0.41820E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9342
7.6467 4.6499 2.7599 2.7599 2.0138 1.7394 1.2228 1.2228 1.0816 1.0816
1.1348 1.1348 0.9572 0.9572 0.8867 0.8867 0.7448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.76093618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41696478
PAW double counting = 5747.56967798 -5686.12274088
entropy T*S EENTRO = 0.01619451
eigenvalues EBANDS = -564.39141111
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44036302 eV
energy without entropy = -90.45655753 energy(sigma->0) = -90.44576119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3254496E-05 (-0.7781546E-06)
number of electron 49.9999910 magnetization
augmentation part 2.0421793 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 839.19673669
-Hartree energ DENC = -2807.75132934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41631862
PAW double counting = 5747.42020126 -5685.97305237
entropy T*S EENTRO = 0.01618620
eigenvalues EBANDS = -564.40057854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.44036627 eV
energy without entropy = -90.45655247 energy(sigma->0) = -90.44576167
--------------------------------------------------------------------------------------------------------
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 -79.6932 2 -79.7527 3 -79.6777 4 -79.6057 5 -93.0942
6 -93.1105 7 -92.9756 8 -92.9114 9 -39.6284 10 -39.6229
11 -39.6617 12 -39.6463 13 -39.6497 14 -39.5989 15 -39.7978
16 -39.8606 17 -39.9690 18 -43.8841
E-fermi : -5.8088 XC(G=0): -2.6573 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2116 2.00000
2 -24.0203 2.00000
3 -23.6955 2.00000
4 -23.3627 2.00000
5 -14.1279 2.00000
6 -13.4206 2.00000
7 -12.6507 2.00000
8 -11.6202 2.00000
9 -10.6175 2.00000
10 -9.7305 2.00000
11 -9.4731 2.00000
12 -9.2705 2.00000
13 -9.0573 2.00000
14 -8.6192 2.00000
15 -8.4671 2.00000
16 -8.2213 2.00000
17 -7.9424 2.00000
18 -7.7724 2.00000
19 -7.1534 2.00000
20 -6.8983 2.00000
21 -6.7599 2.00000
22 -6.5741 2.00000
23 -6.3303 2.00141
24 -6.2207 2.01312
25 -5.9710 1.98581
26 -0.0236 0.00000
27 0.0386 0.00000
28 0.5361 0.00000
29 0.6568 0.00000
30 0.7157 0.00000
31 1.0890 0.00000
32 1.3668 0.00000
33 1.5018 0.00000
34 1.6419 0.00000
35 1.6468 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0208 2.00000
3 -23.6960 2.00000
4 -23.3632 2.00000
5 -14.1281 2.00000
6 -13.4209 2.00000
7 -12.6513 2.00000
8 -11.6206 2.00000
9 -10.6171 2.00000
10 -9.7302 2.00000
11 -9.4757 2.00000
12 -9.2709 2.00000
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14 -8.6196 2.00000
15 -8.4671 2.00000
16 -8.2210 2.00000
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18 -7.7731 2.00000
19 -7.1557 2.00000
20 -6.9000 2.00000
21 -6.7605 2.00000
22 -6.5751 2.00000
23 -6.3331 2.00132
24 -6.2150 2.01444
25 -5.9764 1.99827
26 0.0093 0.00000
27 0.1295 0.00000
28 0.5796 0.00000
29 0.6734 0.00000
30 0.7713 0.00000
31 0.9273 0.00000
32 1.2440 0.00000
33 1.4330 0.00000
34 1.6135 0.00000
35 1.6942 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0208 2.00000
3 -23.6959 2.00000
4 -23.3631 2.00000
5 -14.1278 2.00000
6 -13.4207 2.00000
7 -12.6522 2.00000
8 -11.6209 2.00000
9 -10.6155 2.00000
10 -9.7313 2.00000
11 -9.4738 2.00000
12 -9.2714 2.00000
13 -9.0571 2.00000
14 -8.6180 2.00000
15 -8.4706 2.00000
16 -8.2232 2.00000
17 -7.9466 2.00000
18 -7.7725 2.00000
19 -7.1525 2.00000
20 -6.9004 2.00000
21 -6.7645 2.00000
22 -6.5733 2.00000
23 -6.3268 2.00153
24 -6.2215 2.01294
25 -5.9661 1.97311
26 -0.0070 0.00000
27 0.0725 0.00000
28 0.5055 0.00000
29 0.6542 0.00000
30 0.9587 0.00000
31 0.9722 0.00000
32 1.0721 0.00000
33 1.4013 0.00000
34 1.5748 0.00000
35 1.7132 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0209 2.00000
3 -23.6960 2.00000
4 -23.3631 2.00000
5 -14.1282 2.00000
6 -13.4205 2.00000
7 -12.6513 2.00000
8 -11.6210 2.00000
9 -10.6174 2.00000
10 -9.7311 2.00000
11 -9.4743 2.00000
12 -9.2724 2.00000
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16 -8.2230 2.00000
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19 -7.1550 2.00000
20 -6.8967 2.00000
21 -6.7611 2.00000
22 -6.5737 2.00000
23 -6.3330 2.00132
24 -6.2225 2.01273
25 -5.9716 1.98721
26 0.0040 0.00000
27 0.1515 0.00000
28 0.4771 0.00000
29 0.6690 0.00000
30 0.7734 0.00000
31 1.0071 0.00000
32 1.1680 0.00000
33 1.4010 0.00000
34 1.5965 0.00000
35 1.6814 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0208 2.00000
3 -23.6960 2.00000
4 -23.3631 2.00000
5 -14.1278 2.00000
6 -13.4207 2.00000
7 -12.6523 2.00000
8 -11.6207 2.00000
9 -10.6149 2.00000
10 -9.7306 2.00000
11 -9.4759 2.00000
12 -9.2713 2.00000
13 -9.0564 2.00000
14 -8.6180 2.00000
15 -8.4703 2.00000
16 -8.2225 2.00000
17 -7.9470 2.00000
18 -7.7725 2.00000
19 -7.1543 2.00000
20 -6.9010 2.00000
21 -6.7640 2.00000
22 -6.5735 2.00000
23 -6.3288 2.00146
24 -6.2152 2.01440
25 -5.9704 1.98426
26 0.0267 0.00000
27 0.1258 0.00000
28 0.5909 0.00000
29 0.7160 0.00000
30 0.8468 0.00000
31 1.0273 0.00000
32 1.2008 0.00000
33 1.2697 0.00000
34 1.4671 0.00000
35 1.5379 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2121 2.00000
2 -24.0207 2.00000
3 -23.6960 2.00000
4 -23.3631 2.00000
5 -14.1279 2.00000
6 -13.4204 2.00000
7 -12.6524 2.00000
8 -11.6209 2.00000
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11 -9.4744 2.00000
12 -9.2730 2.00000
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14 -8.6163 2.00000
15 -8.4708 2.00000
16 -8.2244 2.00000
17 -7.9472 2.00000
18 -7.7724 2.00000
19 -7.1534 2.00000
20 -6.8976 2.00000
21 -6.7647 2.00000
22 -6.5721 2.00000
23 -6.3290 2.00146
24 -6.2226 2.01270
25 -5.9657 1.97201
26 0.0295 0.00000
27 0.1433 0.00000
28 0.5298 0.00000
29 0.6794 0.00000
30 0.8180 0.00000
31 1.0110 0.00000
32 1.1038 0.00000
33 1.2937 0.00000
34 1.4493 0.00000
35 1.7750 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2119 2.00000
2 -24.0208 2.00000
3 -23.6959 2.00000
4 -23.3632 2.00000
5 -14.1282 2.00000
6 -13.4206 2.00000
7 -12.6514 2.00000
8 -11.6207 2.00000
9 -10.6167 2.00000
10 -9.7304 2.00000
11 -9.4762 2.00000
12 -9.2724 2.00000
13 -9.0550 2.00000
14 -8.6178 2.00000
15 -8.4674 2.00000
16 -8.2222 2.00000
17 -7.9441 2.00000
18 -7.7732 2.00000
19 -7.1568 2.00000
20 -6.8974 2.00000
21 -6.7607 2.00000
22 -6.5740 2.00000
23 -6.3351 2.00126
24 -6.2160 2.01421
25 -5.9759 1.99718
26 0.0215 0.00000
27 0.2266 0.00000
28 0.6197 0.00000
29 0.6631 0.00000
30 0.8100 0.00000
31 0.9880 0.00000
32 1.1807 0.00000
33 1.2665 0.00000
34 1.3944 0.00000
35 1.5722 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2118 2.00000
2 -24.0204 2.00000
3 -23.6955 2.00000
4 -23.3628 2.00000
5 -14.1277 2.00000
6 -13.4202 2.00000
7 -12.6522 2.00000
8 -11.6203 2.00000
9 -10.6142 2.00000
10 -9.7304 2.00000
11 -9.4762 2.00000
12 -9.2726 2.00000
13 -9.0539 2.00000
14 -8.6158 2.00000
15 -8.4701 2.00000
16 -8.2232 2.00000
17 -7.9472 2.00000
18 -7.7720 2.00000
19 -7.1546 2.00000
20 -6.8978 2.00000
21 -6.7639 2.00000
22 -6.5720 2.00000
23 -6.3303 2.00141
24 -6.2156 2.01429
25 -5.9696 1.98215
26 0.0583 0.00000
27 0.1935 0.00000
28 0.5868 0.00000
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30 0.9520 0.00000
31 1.0819 0.00000
32 1.1346 0.00000
33 1.2887 0.00000
34 1.4094 0.00000
35 1.5276 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
13.681 -16.764 -0.037 -0.019 0.001 0.047 0.024 -0.002
-16.764 20.570 0.047 0.024 -0.002 -0.060 -0.031 0.002
-0.037 0.047 -10.245 0.016 -0.039 12.654 -0.021 0.052
-0.019 0.024 0.016 -10.256 0.066 -0.021 12.669 -0.088
0.001 -0.002 -0.039 0.066 -10.345 0.052 -0.088 12.788
0.047 -0.060 12.654 -0.021 0.052 -15.550 0.028 -0.070
0.024 -0.031 -0.021 12.669 -0.088 0.028 -15.570 0.118
-0.002 0.002 0.052 -0.088 12.788 -0.070 0.118 -15.730
total augmentation occupancy for first ion, spin component: 1
3.021 0.579 0.129 0.065 -0.003 0.052 0.026 -0.001
0.579 0.140 0.120 0.062 -0.004 0.023 0.012 -0.001
0.129 0.120 2.265 -0.031 0.079 0.276 -0.021 0.053
0.065 0.062 -0.031 2.301 -0.132 -0.021 0.294 -0.090
-0.003 -0.004 0.079 -0.132 2.469 0.053 -0.090 0.413
0.052 0.023 0.276 -0.021 0.053 0.038 -0.006 0.015
0.026 0.012 -0.021 0.294 -0.090 -0.006 0.043 -0.025
-0.001 -0.001 0.053 -0.090 0.413 0.015 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -5.79855 867.17592 -22.18266 -46.45775 -69.28904 -603.15769
Hartree 720.85476 1321.13881 765.77944 -49.01925 -36.22733 -426.13811
E(xc) -204.14756 -203.64219 -204.44104 0.05653 -0.07292 -0.37590
Local -1288.39915 -2747.10718 -1337.38479 101.96813 101.11993 1013.14297
n-local 17.04456 16.50446 16.16539 0.41446 -0.61276 -0.28772
augment 6.82457 6.77952 8.13359 -0.48728 0.31049 0.67326
Kinetic 743.22737 728.88450 763.50406 -6.36304 4.85327 16.14300
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8609464 -2.7331032 -2.8929454 0.1118018 0.0816402 -0.0001927
in kB -4.5837435 -4.3789160 -4.6350116 0.1791263 0.1308021 -0.0003087
external PRESSURE = -4.5325570 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
-----------------------------------------------------------------------------------------------
-.270E+02 0.166E+03 0.560E+02 0.275E+02 -.181E+03 -.638E+02 -.554E+00 0.152E+02 0.784E+01 -.149E-03 -.617E-04 0.600E-03
-.538E+02 -.359E+02 0.142E+03 0.493E+02 0.307E+02 -.159E+03 0.446E+01 0.526E+01 0.170E+02 0.357E-03 0.287E-03 0.375E-03
0.134E+02 0.563E+02 -.133E+03 -.881E+00 -.584E+02 0.143E+03 -.125E+02 0.221E+01 -.105E+02 -.340E-05 -.249E-03 0.118E-03
0.103E+03 -.164E+03 0.245E+02 -.137E+03 0.173E+03 -.387E+02 0.340E+02 -.927E+01 0.142E+02 -.527E-03 0.577E-03 0.100E-03
0.107E+03 0.135E+03 0.133E+01 -.110E+03 -.137E+03 -.152E+01 0.292E+01 0.228E+01 0.886E-01 -.362E-03 -.587E-04 0.558E-03
-.156E+03 0.657E+02 0.155E+02 0.160E+03 -.668E+02 -.148E+02 -.365E+01 0.106E+01 -.706E+00 0.795E-03 -.124E-02 0.811E-03
0.838E+02 -.298E+02 -.143E+03 -.853E+02 0.313E+02 0.145E+03 0.155E+01 -.143E+01 -.276E+01 -.423E-04 0.385E-03 -.194E-03
-.203E+02 -.144E+03 0.395E+02 0.197E+02 0.147E+03 -.395E+02 0.515E+00 -.317E+01 0.679E-01 -.171E-03 0.186E-02 0.116E-03
0.853E+01 0.444E+02 -.233E+02 -.851E+01 -.471E+02 0.249E+02 -.184E-01 0.275E+01 -.164E+01 -.447E-04 -.582E-04 0.606E-04
0.441E+02 0.134E+02 0.277E+02 -.466E+02 -.132E+02 -.297E+02 0.247E+01 -.163E+00 0.196E+01 -.399E-04 -.235E-04 0.860E-04
-.323E+02 0.303E+02 0.309E+02 0.339E+02 -.322E+02 -.331E+02 -.150E+01 0.188E+01 0.216E+01 0.760E-04 -.114E-03 -.202E-04
-.418E+02 -.359E+00 -.308E+02 0.436E+02 0.102E+01 0.333E+02 -.184E+01 -.643E+00 -.247E+01 0.654E-04 -.305E-04 0.103E-03
0.482E+02 0.159E+01 -.186E+02 -.514E+02 -.199E+01 0.190E+02 0.317E+01 0.391E+00 -.385E+00 -.199E-04 0.267E-04 0.192E-04
-.104E+02 -.124E+02 -.462E+02 0.119E+02 0.130E+02 0.490E+02 -.148E+01 -.616E+00 -.274E+01 -.537E-05 0.465E-04 0.189E-04
0.290E+02 -.237E+02 0.233E+02 -.319E+02 0.245E+02 -.243E+02 0.289E+01 -.802E+00 0.975E+00 0.118E-04 0.102E-03 0.894E-05
-.276E+02 -.270E+02 0.247E+02 0.298E+02 0.284E+02 -.265E+02 -.217E+01 -.142E+01 0.179E+01 -.155E-04 0.103E-03 -.287E-04
-.175E+02 -.285E+02 -.249E+02 0.179E+02 0.294E+02 0.277E+02 -.407E+00 -.905E+00 -.280E+01 -.318E-04 0.953E-04 0.423E-04
-.711E+02 -.562E+02 0.974E+01 0.785E+02 0.596E+02 -.113E+02 -.737E+01 -.337E+01 0.154E+01 -.380E-03 -.725E-04 0.103E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.922E+01 -.237E+02 -.426E-13 -.782E-13 -.338E-13 0.205E+02 0.923E+01 0.237E+02 -.487E-03 0.157E-02 0.288E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.64055 2.56118 4.77601 -0.048903 -0.008305 0.029049
5.56328 4.76850 3.51494 -0.004299 0.062198 -0.032370
3.23801 3.74732 6.75411 -0.011335 0.113518 0.105088
2.68918 6.38844 6.26903 -0.013721 -0.047094 0.036374
3.27336 2.51223 5.68237 0.008522 -0.106816 -0.097613
5.97019 3.36827 4.26628 0.046995 -0.024605 0.000776
2.55083 5.12926 7.33270 0.040411 0.013537 -0.095033
5.38941 6.40229 3.61224 -0.071149 -0.002476 -0.011654
3.28282 1.23633 6.44157 0.005902 -0.033579 0.016108
2.10472 2.59295 4.76373 -0.028064 0.013710 -0.004987
6.65874 2.50452 3.27902 0.011856 -0.024598 -0.037562
6.83829 3.67963 5.43493 0.015813 0.021817 0.044500
1.09055 4.94082 7.50798 -0.044899 -0.008769 -0.014335
3.24501 5.42076 8.61350 0.030747 0.014634 0.046019
4.02595 6.78510 3.14943 0.008453 -0.013726 -0.010922
6.41633 7.07316 2.76931 0.037105 0.005291 0.009136
5.55294 6.85013 5.03623 0.001279 0.010265 0.003699
3.57071 6.76427 6.10721 0.015287 0.014998 0.013727
-----------------------------------------------------------------------------------
total drift: 0.017037 0.005825 0.001332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4403662700 eV
energy without entropy= -90.4565524740 energy(sigma->0) = -90.44576167
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.235 2.979 0.005 4.219
2 1.234 2.976 0.005 4.214
3 1.235 2.977 0.005 4.217
4 1.246 2.944 0.010 4.200
5 0.671 0.960 0.311 1.942
6 0.671 0.961 0.311 1.943
7 0.675 0.961 0.299 1.935
8 0.687 0.978 0.205 1.869
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
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): 162.118
User time (sec): 161.299
System time (sec): 0.820
Elapsed time (sec): 162.309
Maximum memory used (kb): 884612.
Average memory used (kb): N/A
Minor page faults: 149852
Major page faults: 0
Voluntary context switches: 3391