./iterations/neb0_image06_iter44_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 22:31:26
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 0.469 0.223 0.483- 5 1.63 6 1.64
2 0.538 0.468 0.405- 6 1.62 8 1.64
3 0.333 0.361 0.667- 5 1.63 7 1.63
4 0.366 0.594 0.557- 7 1.64 8 1.72
5 0.332 0.229 0.571- 9 1.47 10 1.48 3 1.63 1 1.63
6 0.594 0.321 0.441- 11 1.48 12 1.48 2 1.62 1 1.64
7 0.294 0.518 0.684- 14 1.50 13 1.51 3 1.63 4 1.64
8 0.498 0.621 0.450- 17 1.48 16 1.51 2 1.64 4 1.72
9 0.330 0.113 0.660- 5 1.47
10 0.215 0.235 0.480- 5 1.48
11 0.660 0.256 0.327- 6 1.48
12 0.691 0.334 0.553- 6 1.48
13 0.144 0.533 0.688- 7 1.51
14 0.345 0.568 0.815- 7 1.50
15 0.362 0.787 0.425- 18 0.76
16 0.509 0.683 0.312- 8 1.51
17 0.597 0.687 0.538- 8 1.48
18 0.331 0.742 0.478- 15 0.76
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)
0.469437020 0.223193570 0.482580330
0.537669910 0.468278800 0.404587890
0.333473880 0.360759410 0.666594310
0.365565950 0.593502040 0.556619020
0.332151210 0.229206900 0.570585600
0.594381770 0.321420780 0.441362730
0.294334880 0.518282430 0.683642030
0.498177140 0.620831420 0.449741500
0.329543010 0.112997170 0.660467480
0.215075550 0.234548410 0.480251840
0.660388740 0.255659530 0.326561840
0.691070120 0.333584920 0.552733590
0.144482000 0.533187460 0.687826190
0.345302860 0.568482990 0.814921330
0.361616610 0.787104060 0.424775240
0.508930830 0.682647350 0.312109780
0.597017110 0.686588030 0.537988630
0.331467530 0.742242680 0.477708640
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)
0.46943702 0.22319357 0.48258033
0.53766991 0.46827880 0.40458789
0.33347388 0.36075941 0.66659431
0.36556595 0.59350204 0.55661902
0.33215121 0.22920690 0.57058560
0.59438177 0.32142078 0.44136273
0.29433488 0.51828243 0.68364203
0.49817714 0.62083142 0.44974150
0.32954301 0.11299717 0.66046748
0.21507555 0.23454841 0.48025184
0.66038874 0.25565953 0.32656184
0.69107012 0.33358492 0.55273359
0.14448200 0.53318746 0.68782619
0.34530286 0.56848299 0.81492133
0.36161661 0.78710406 0.42477524
0.50893083 0.68264735 0.31210978
0.59701711 0.68658803 0.53798863
0.33146753 0.74224268 0.47770864
position of ions in cartesian coordinates (Angst):
4.69437020 2.23193570 4.82580330
5.37669910 4.68278800 4.04587890
3.33473880 3.60759410 6.66594310
3.65565950 5.93502040 5.56619020
3.32151210 2.29206900 5.70585600
5.94381770 3.21420780 4.41362730
2.94334880 5.18282430 6.83642030
4.98177140 6.20831420 4.49741500
3.29543010 1.12997170 6.60467480
2.15075550 2.34548410 4.80251840
6.60388740 2.55659530 3.26561840
6.91070120 3.33584920 5.52733590
1.44482000 5.33187460 6.87826190
3.45302860 5.68482990 8.14921330
3.61616610 7.87104060 4.24775240
5.08930830 6.82647350 3.12109780
5.97017110 6.86588030 5.37988630
3.31467530 7.42242680 4.77708640
--------------------------------------------------------------------------------------------------------
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 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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 1334
Maximum index for augmentation-charges 4057 (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 : 632
total energy-change (2. order) : 0.3771806E+03 (-0.1432517E+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 = 1170.37343602
-Hartree energ DENC = -2957.56695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.74633076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00445787
eigenvalues EBANDS = -269.09261744
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.18055698 eV
energy without entropy = 377.18501485 energy(sigma->0) = 377.18204293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3723315E+03 (-0.3590676E+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 = 1170.37343602
-Hartree energ DENC = -2957.56695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.74633076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00268957
eigenvalues EBANDS = -641.43123275
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.84908910 eV
energy without entropy = 4.84639954 energy(sigma->0) = 4.84819258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1005066E+03 (-0.1001768E+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 = 1170.37343602
-Hartree energ DENC = -2957.56695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.74633076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01843641
eigenvalues EBANDS = -741.95357232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.65750363 eV
energy without entropy = -95.67594003 energy(sigma->0) = -95.66364910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4459908E+01 (-0.4449004E+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 = 1170.37343602
-Hartree energ DENC = -2957.56695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.74633076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02219662
eigenvalues EBANDS = -746.41724012
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11741122 eV
energy without entropy = -100.13960784 energy(sigma->0) = -100.12481009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8705074E-01 (-0.8702190E-01)
number of electron 49.9999901 magnetization
augmentation part 2.7106167 magnetization
Broyden mixing:
rms(total) = 0.22857E+01 rms(broyden)= 0.22849E+01
rms(prec ) = 0.27895E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -2957.56695249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.74633076
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175720
eigenvalues EBANDS = -746.50385145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20446196 eV
energy without entropy = -100.22621916 energy(sigma->0) = -100.21171436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) : 0.8746257E+01 (-0.3062832E+01)
number of electron 49.9999916 magnetization
augmentation part 2.1462879 magnetization
Broyden mixing:
rms(total) = 0.11908E+01 rms(broyden)= 0.11904E+01
rms(prec ) = 0.13248E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
1.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3060.88747781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.49643402
PAW double counting = 3169.85890090 -3108.26221997
entropy T*S EENTRO = 0.03231170
eigenvalues EBANDS = -639.70474127
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.45820520 eV
energy without entropy = -91.49051690 energy(sigma->0) = -91.46897576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8825170E+00 (-0.1737212E+00)
number of electron 49.9999918 magnetization
augmentation part 2.0567332 magnetization
Broyden mixing:
rms(total) = 0.48143E+00 rms(broyden)= 0.48134E+00
rms(prec ) = 0.58660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2765
1.1034 1.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3088.85335444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.68299230
PAW double counting = 4909.89062491 -4848.43424185
entropy T*S EENTRO = 0.03561225
eigenvalues EBANDS = -612.90590857
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57568818 eV
energy without entropy = -90.61130044 energy(sigma->0) = -90.58755893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3864564E+00 (-0.5074644E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0727252 magnetization
Broyden mixing:
rms(total) = 0.16957E+00 rms(broyden)= 0.16955E+00
rms(prec ) = 0.23083E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
2.1691 1.1077 1.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3105.61182662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.96792249
PAW double counting = 5680.31353127 -5618.86927331
entropy T*S EENTRO = 0.03353449
eigenvalues EBANDS = -597.03170728
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.18923174 eV
energy without entropy = -90.22276623 energy(sigma->0) = -90.20040990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9032330E-01 (-0.1451608E-01)
number of electron 49.9999918 magnetization
augmentation part 2.0776460 magnetization
Broyden mixing:
rms(total) = 0.46844E-01 rms(broyden)= 0.46817E-01
rms(prec ) = 0.91284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
2.2681 1.0675 1.2114 1.2114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3121.67528583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94212292
PAW double counting = 5991.83044406 -5930.43542566
entropy T*S EENTRO = 0.03188402
eigenvalues EBANDS = -581.80123517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09890844 eV
energy without entropy = -90.13079246 energy(sigma->0) = -90.10953645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9688779E-02 (-0.2339197E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0699046 magnetization
Broyden mixing:
rms(total) = 0.28817E-01 rms(broyden)= 0.28806E-01
rms(prec ) = 0.60281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5038
2.1851 2.1851 0.9200 1.1145 1.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3128.59924056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.21319004
PAW double counting = 5999.30248795 -5937.91806352
entropy T*S EENTRO = 0.03366106
eigenvalues EBANDS = -575.12984186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.08921966 eV
energy without entropy = -90.12288072 energy(sigma->0) = -90.10044002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1663746E-02 (-0.1231933E-02)
number of electron 49.9999918 magnetization
augmentation part 2.0693417 magnetization
Broyden mixing:
rms(total) = 0.18074E-01 rms(broyden)= 0.18064E-01
rms(prec ) = 0.39241E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
2.3122 2.3122 0.9992 0.9992 1.0812 1.0812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3132.81706752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.29910113
PAW double counting = 5953.47335087 -5892.06426341
entropy T*S EENTRO = 0.03405429
eigenvalues EBANDS = -571.02464600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09088341 eV
energy without entropy = -90.12493770 energy(sigma->0) = -90.10223484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.2228606E-02 (-0.2361537E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0701090 magnetization
Broyden mixing:
rms(total) = 0.10430E-01 rms(broyden)= 0.10418E-01
rms(prec ) = 0.26569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5221
2.8087 2.4612 1.2180 1.2180 0.9619 0.9933 0.9933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3134.92587723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.34218438
PAW double counting = 5938.83619619 -5877.41662138
entropy T*S EENTRO = 0.03354923
eigenvalues EBANDS = -568.97113042
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09311201 eV
energy without entropy = -90.12666124 energy(sigma->0) = -90.10429509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 630
total energy-change (2. order) :-0.3718379E-02 (-0.2780684E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0733928 magnetization
Broyden mixing:
rms(total) = 0.11060E-01 rms(broyden)= 0.11053E-01
rms(prec ) = 0.18690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5835
3.2616 2.5466 1.9495 1.0696 1.0696 0.8798 0.9458 0.9458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3136.80518902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.35166439
PAW double counting = 5920.68901392 -5859.25246375
entropy T*S EENTRO = 0.03370297
eigenvalues EBANDS = -567.12214613
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09683039 eV
energy without entropy = -90.13053336 energy(sigma->0) = -90.10806472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3091823E-02 (-0.7580425E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0725106 magnetization
Broyden mixing:
rms(total) = 0.57894E-02 rms(broyden)= 0.57888E-02
rms(prec ) = 0.10315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7039
4.4352 2.5132 2.2176 1.1857 1.1857 0.9617 0.9617 1.0275 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3138.35212071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.38385689
PAW double counting = 5929.52083024 -5868.08720276
entropy T*S EENTRO = 0.03360675
eigenvalues EBANDS = -565.60747985
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.09992222 eV
energy without entropy = -90.13352897 energy(sigma->0) = -90.11112447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3464366E-02 (-0.1598690E-03)
number of electron 49.9999918 magnetization
augmentation part 2.0691504 magnetization
Broyden mixing:
rms(total) = 0.63760E-02 rms(broyden)= 0.63711E-02
rms(prec ) = 0.88725E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
5.1327 2.6346 2.1562 1.4585 1.0747 1.0747 0.9256 0.9256 0.8847 0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.32065090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.40383508
PAW double counting = 5938.54769174 -5877.12122427
entropy T*S EENTRO = 0.03366281
eigenvalues EBANDS = -564.65528827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10338658 eV
energy without entropy = -90.13704939 energy(sigma->0) = -90.11460752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.1318137E-02 (-0.3522884E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0704347 magnetization
Broyden mixing:
rms(total) = 0.31222E-02 rms(broyden)= 0.31207E-02
rms(prec ) = 0.45831E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7737
5.8167 2.7708 2.4213 1.6616 1.0658 1.0658 0.9419 0.9419 1.0072 1.0072
0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.11117351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.38480916
PAW double counting = 5934.16552182 -5872.73531678
entropy T*S EENTRO = 0.03365416
eigenvalues EBANDS = -564.85078680
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10470472 eV
energy without entropy = -90.13835888 energy(sigma->0) = -90.11592277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1342352E-02 (-0.2902811E-04)
number of electron 49.9999918 magnetization
augmentation part 2.0715123 magnetization
Broyden mixing:
rms(total) = 0.16471E-02 rms(broyden)= 0.16447E-02
rms(prec ) = 0.25272E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8309
6.7039 3.0270 2.4139 2.0433 1.1094 1.1094 1.0010 0.9440 0.9799 0.9799
0.8293 0.8293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.10401110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37976656
PAW double counting = 5932.93281907 -5871.50167067
entropy T*S EENTRO = 0.03356442
eigenvalues EBANDS = -564.85510256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10604707 eV
energy without entropy = -90.13961149 energy(sigma->0) = -90.11723521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4676855E-03 (-0.4586969E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0717242 magnetization
Broyden mixing:
rms(total) = 0.18050E-02 rms(broyden)= 0.18047E-02
rms(prec ) = 0.24245E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8657
7.0607 3.3041 2.5845 2.0783 1.3478 1.0291 1.0291 1.0932 1.0932 0.9184
0.9184 0.8983 0.8983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.03439316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37491996
PAW double counting = 5931.34819550 -5869.91633608
entropy T*S EENTRO = 0.03358522
eigenvalues EBANDS = -564.92107342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10651476 eV
energy without entropy = -90.14009998 energy(sigma->0) = -90.11770983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3176645E-03 (-0.6435611E-05)
number of electron 49.9999918 magnetization
augmentation part 2.0712089 magnetization
Broyden mixing:
rms(total) = 0.58296E-03 rms(broyden)= 0.58143E-03
rms(prec ) = 0.81070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8997
7.2822 3.9490 2.5751 2.4042 1.7398 0.9892 0.9892 1.0645 1.0645 0.8935
0.8935 0.9515 0.9515 0.8481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.10288962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37863090
PAW double counting = 5933.19655136 -5871.76540306
entropy T*S EENTRO = 0.03361447
eigenvalues EBANDS = -564.85592370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10683242 eV
energy without entropy = -90.14044689 energy(sigma->0) = -90.11803724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1007675E-03 (-0.9774734E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0711263 magnetization
Broyden mixing:
rms(total) = 0.41864E-03 rms(broyden)= 0.41852E-03
rms(prec ) = 0.56132E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9325
7.6118 4.3094 2.6585 2.4610 1.9872 1.0391 1.0391 1.1229 1.1229 0.9099
0.9099 1.0668 0.9039 0.9226 0.9226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.09379753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37843388
PAW double counting = 5933.06660271 -5871.63549653
entropy T*S EENTRO = 0.03360377
eigenvalues EBANDS = -564.86486671
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10693319 eV
energy without entropy = -90.14053696 energy(sigma->0) = -90.11813445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.4740572E-04 (-0.7123984E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0710347 magnetization
Broyden mixing:
rms(total) = 0.33935E-03 rms(broyden)= 0.33915E-03
rms(prec ) = 0.43985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9472
7.8431 4.6034 2.6384 2.6384 1.8589 1.8589 1.0291 1.0291 1.1052 1.1052
0.9014 0.9014 0.9026 0.9026 0.9188 0.9188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.09524944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37885501
PAW double counting = 5933.10774194 -5871.67685919
entropy T*S EENTRO = 0.03358961
eigenvalues EBANDS = -564.86364574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10698060 eV
energy without entropy = -90.14057020 energy(sigma->0) = -90.11817713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1791576E-04 (-0.3938160E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0711327 magnetization
Broyden mixing:
rms(total) = 0.18693E-03 rms(broyden)= 0.18676E-03
rms(prec ) = 0.23572E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9070
7.8135 4.7796 2.6690 2.6690 1.8926 1.8926 1.0508 1.0508 1.1250 1.1250
0.8947 0.8947 0.9707 0.9707 0.9185 0.9185 0.7831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.07718025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37779151
PAW double counting = 5932.62418554 -5871.19308828
entropy T*S EENTRO = 0.03359049
eigenvalues EBANDS = -564.88088475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10699851 eV
energy without entropy = -90.14058900 energy(sigma->0) = -90.11819534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.5699294E-05 (-0.1153235E-06)
number of electron 49.9999918 magnetization
augmentation part 2.0711327 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1170.37343602
-Hartree energ DENC = -3139.07983858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.37791905
PAW double counting = 5932.63294296 -5871.20181277
entropy T*S EENTRO = 0.03359408
eigenvalues EBANDS = -564.87839617
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10700421 eV
energy without entropy = -90.14059829 energy(sigma->0) = -90.11820224
--------------------------------------------------------------------------------------------------------
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 -79.6037 2 -79.7168 3 -79.5248 4 -79.5103 5 -92.9277
6 -93.0103 7 -93.0682 8 -93.5183 9 -39.5565 10 -39.6467
11 -39.6657 12 -39.6710 13 -39.5518 14 -39.5545 15 -40.7317
16 -39.7550 17 -39.8347 18 -41.2538
E-fermi : -5.7176 XC(G=0): -2.5634 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3244 2.00000
2 -23.7815 2.00000
3 -23.6744 2.00000
4 -23.0871 2.00000
5 -14.3820 2.00000
6 -13.1098 2.00000
7 -13.0492 2.00000
8 -11.2864 2.00000
9 -10.6864 2.00000
10 -10.1234 2.00000
11 -9.5661 2.00000
12 -9.2442 2.00000
13 -9.1997 2.00000
14 -9.0064 2.00000
15 -8.4381 2.00000
16 -8.3651 2.00000
17 -8.0235 2.00000
18 -7.4549 2.00000
19 -7.3735 2.00000
20 -7.0346 2.00000
21 -6.8802 2.00000
22 -6.4508 2.00000
23 -6.0801 2.02792
24 -5.9455 2.06839
25 -5.8512 1.89624
26 -0.0394 0.00000
27 0.2336 0.00000
28 0.5031 0.00000
29 0.6741 0.00000
30 0.7495 0.00000
31 1.2943 0.00000
32 1.4027 0.00000
33 1.5533 0.00000
34 1.6355 0.00000
35 1.6804 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7821 2.00000
3 -23.6749 2.00000
4 -23.0876 2.00000
5 -14.3822 2.00000
6 -13.1101 2.00000
7 -13.0496 2.00000
8 -11.2869 2.00000
9 -10.6866 2.00000
10 -10.1230 2.00000
11 -9.5670 2.00000
12 -9.2453 2.00000
13 -9.2000 2.00000
14 -9.0063 2.00000
15 -8.4384 2.00000
16 -8.3659 2.00000
17 -8.0240 2.00000
18 -7.4558 2.00000
19 -7.3745 2.00000
20 -7.0362 2.00000
21 -6.8814 2.00000
22 -6.4513 2.00000
23 -6.0784 2.02857
24 -5.9450 2.06823
25 -5.8572 1.91842
26 0.0904 0.00000
27 0.2779 0.00000
28 0.5061 0.00000
29 0.6405 0.00000
30 0.7158 0.00000
31 1.0268 0.00000
32 1.3700 0.00000
33 1.5076 0.00000
34 1.5760 0.00000
35 1.7411 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3247 2.00000
2 -23.7821 2.00000
3 -23.6751 2.00000
4 -23.0875 2.00000
5 -14.3810 2.00000
6 -13.1135 2.00000
7 -13.0499 2.00000
8 -11.2795 2.00000
9 -10.6833 2.00000
10 -10.1312 2.00000
11 -9.5735 2.00000
12 -9.2505 2.00000
13 -9.1994 2.00000
14 -9.0075 2.00000
15 -8.4389 2.00000
16 -8.3457 2.00000
17 -8.0333 2.00000
18 -7.4440 2.00000
19 -7.3727 2.00000
20 -7.0369 2.00000
21 -6.8782 2.00000
22 -6.4581 2.00000
23 -6.0808 2.02767
24 -5.9616 2.07091
25 -5.8473 1.88128
26 0.0575 0.00000
27 0.3364 0.00000
28 0.4237 0.00000
29 0.6076 0.00000
30 0.9843 0.00000
31 1.1946 0.00000
32 1.2911 0.00000
33 1.3604 0.00000
34 1.5573 0.00000
35 1.7241 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7821 2.00000
3 -23.6750 2.00000
4 -23.0875 2.00000
5 -14.3822 2.00000
6 -13.1101 2.00000
7 -13.0495 2.00000
8 -11.2868 2.00000
9 -10.6868 2.00000
10 -10.1237 2.00000
11 -9.5664 2.00000
12 -9.2447 2.00000
13 -9.2010 2.00000
14 -9.0067 2.00000
15 -8.4375 2.00000
16 -8.3656 2.00000
17 -8.0249 2.00000
18 -7.4557 2.00000
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20 -7.0354 2.00000
21 -6.8792 2.00000
22 -6.4518 2.00000
23 -6.0821 2.02719
24 -5.9457 2.06846
25 -5.8535 1.90509
26 0.1049 0.00000
27 0.2312 0.00000
28 0.4788 0.00000
29 0.6364 0.00000
30 0.8190 0.00000
31 0.8932 0.00000
32 1.4186 0.00000
33 1.5582 0.00000
34 1.6860 0.00000
35 1.7721 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7820 2.00000
3 -23.6749 2.00000
4 -23.0875 2.00000
5 -14.3810 2.00000
6 -13.1136 2.00000
7 -13.0500 2.00000
8 -11.2796 2.00000
9 -10.6827 2.00000
10 -10.1305 2.00000
11 -9.5741 2.00000
12 -9.2510 2.00000
13 -9.1994 2.00000
14 -9.0070 2.00000
15 -8.4387 2.00000
16 -8.3458 2.00000
17 -8.0332 2.00000
18 -7.4441 2.00000
19 -7.3729 2.00000
20 -7.0377 2.00000
21 -6.8787 2.00000
22 -6.4575 2.00000
23 -6.0786 2.02847
24 -5.9599 2.07086
25 -5.8527 1.90193
26 0.2025 0.00000
27 0.3329 0.00000
28 0.5113 0.00000
29 0.6710 0.00000
30 0.8385 0.00000
31 0.9380 0.00000
32 1.2850 0.00000
33 1.4147 0.00000
34 1.4715 0.00000
35 1.6040 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3246 2.00000
2 -23.7821 2.00000
3 -23.6751 2.00000
4 -23.0874 2.00000
5 -14.3810 2.00000
6 -13.1135 2.00000
7 -13.0499 2.00000
8 -11.2795 2.00000
9 -10.6830 2.00000
10 -10.1313 2.00000
11 -9.5734 2.00000
12 -9.2504 2.00000
13 -9.2005 2.00000
14 -9.0075 2.00000
15 -8.4377 2.00000
16 -8.3455 2.00000
17 -8.0341 2.00000
18 -7.4439 2.00000
19 -7.3729 2.00000
20 -7.0369 2.00000
21 -6.8765 2.00000
22 -6.4580 2.00000
23 -6.0819 2.02723
24 -5.9610 2.07090
25 -5.8489 1.88754
26 0.1815 0.00000
27 0.2658 0.00000
28 0.5493 0.00000
29 0.6217 0.00000
30 0.9347 0.00000
31 0.9868 0.00000
32 1.2153 0.00000
33 1.4116 0.00000
34 1.5246 0.00000
35 1.6519 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3248 2.00000
2 -23.7820 2.00000
3 -23.6749 2.00000
4 -23.0875 2.00000
5 -14.3822 2.00000
6 -13.1101 2.00000
7 -13.0496 2.00000
8 -11.2869 2.00000
9 -10.6862 2.00000
10 -10.1229 2.00000
11 -9.5669 2.00000
12 -9.2453 2.00000
13 -9.2011 2.00000
14 -9.0062 2.00000
15 -8.4372 2.00000
16 -8.3658 2.00000
17 -8.0250 2.00000
18 -7.4558 2.00000
19 -7.3746 2.00000
20 -7.0358 2.00000
21 -6.8798 2.00000
22 -6.4514 2.00000
23 -6.0795 2.02816
24 -5.9442 2.06797
25 -5.8589 1.92420
26 0.1136 0.00000
27 0.3288 0.00000
28 0.5659 0.00000
29 0.6385 0.00000
30 0.8076 0.00000
31 0.9897 0.00000
32 1.2731 0.00000
33 1.4102 0.00000
34 1.5573 0.00000
35 1.6104 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3243 2.00000
2 -23.7817 2.00000
3 -23.6747 2.00000
4 -23.0871 2.00000
5 -14.3808 2.00000
6 -13.1133 2.00000
7 -13.0497 2.00000
8 -11.2791 2.00000
9 -10.6823 2.00000
10 -10.1302 2.00000
11 -9.5737 2.00000
12 -9.2507 2.00000
13 -9.2003 2.00000
14 -9.0065 2.00000
15 -8.4372 2.00000
16 -8.3454 2.00000
17 -8.0336 2.00000
18 -7.4434 2.00000
19 -7.3724 2.00000
20 -7.0368 2.00000
21 -6.8767 2.00000
22 -6.4572 2.00000
23 -6.0794 2.02818
24 -5.9584 2.07078
25 -5.8536 1.90540
26 0.2058 0.00000
27 0.3687 0.00000
28 0.5871 0.00000
29 0.6549 0.00000
30 0.9317 0.00000
31 1.0383 0.00000
32 1.2429 0.00000
33 1.2574 0.00000
34 1.4579 0.00000
35 1.6062 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
13.664 -16.741 -0.049 -0.023 0.007 0.061 0.029 -0.009
-16.741 20.540 0.062 0.029 -0.009 -0.078 -0.037 0.012
-0.049 0.062 -10.236 0.012 -0.039 12.642 -0.016 0.052
-0.023 0.029 0.012 -10.233 0.059 -0.016 12.638 -0.078
0.007 -0.009 -0.039 0.059 -10.324 0.052 -0.078 12.759
0.061 -0.078 12.642 -0.016 0.052 -15.531 0.022 -0.071
0.029 -0.037 -0.016 12.638 -0.078 0.022 -15.526 0.105
-0.009 0.012 0.052 -0.078 12.759 -0.071 0.105 -15.689
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.172 0.081 -0.028 0.070 0.033 -0.011
0.577 0.143 0.158 0.074 -0.023 0.032 0.015 -0.005
0.172 0.158 2.288 -0.023 0.077 0.291 -0.016 0.054
0.081 0.074 -0.023 2.294 -0.126 -0.016 0.288 -0.082
-0.028 -0.023 0.077 -0.126 2.456 0.054 -0.082 0.408
0.070 0.032 0.291 -0.016 0.054 0.042 -0.005 0.015
0.033 0.015 -0.016 0.288 -0.082 -0.005 0.042 -0.023
-0.011 -0.005 0.054 -0.082 0.408 0.015 -0.023 0.076
------------------------ 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 21.49222 1314.06161 -165.18253 -68.99016 -46.58494 -744.69267
Hartree 757.72283 1737.80176 643.56887 -51.77149 -35.96311 -489.80801
E(xc) -205.01202 -204.27229 -205.25379 -0.15235 -0.20329 -0.63622
Local -1359.12366 -3608.55597 -1067.15729 119.66795 80.16724 1213.46771
n-local 13.23575 13.65606 16.03962 1.01913 1.58685 -0.55746
augment 7.81540 7.12423 7.78437 -0.11525 -0.18813 0.76237
Kinetic 753.40761 736.46578 759.16977 -1.53530 0.07344 23.52857
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9288230 3.8142386 -3.4979135 -1.8774655 -1.1119517 2.0642931
in kB -4.6924938 6.1110866 -5.6042777 -3.0080327 -1.7815438 3.3073635
external PRESSURE = -1.3952283 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
-----------------------------------------------------------------------------------------------
-.420E+02 0.207E+03 0.726E+02 0.451E+02 -.227E+03 -.820E+02 -.285E+01 0.197E+02 0.927E+01 0.313E-03 -.378E-03 -.133E-03
-.100E+03 -.387E+02 0.172E+03 0.962E+02 0.396E+02 -.189E+03 0.450E+01 -.811E+00 0.169E+02 0.272E-03 0.414E-03 0.865E-04
0.633E+02 0.705E+02 -.188E+03 -.550E+02 -.756E+02 0.204E+03 -.841E+01 0.496E+01 -.150E+02 -.261E-03 0.171E-03 0.761E-04
0.838E+02 -.150E+03 -.146E+02 -.901E+02 0.158E+03 0.844E+01 0.686E+01 -.841E+01 0.558E+01 0.458E-03 0.311E-03 0.972E-04
0.125E+03 0.147E+03 -.103E+02 -.127E+03 -.148E+03 0.110E+02 0.201E+01 0.167E+01 -.445E+00 -.548E-05 -.419E-03 -.146E-03
-.179E+03 0.716E+02 0.433E+02 0.182E+03 -.722E+02 -.428E+02 -.295E+01 -.169E-01 -.352E+00 0.224E-03 -.190E-03 0.227E-04
0.116E+03 -.837E+02 -.148E+03 -.117E+03 0.835E+02 0.151E+03 0.113E+01 0.905E-01 -.246E+01 -.340E-03 0.122E-03 0.615E-03
-.685E+02 -.160E+03 0.615E+02 0.767E+02 0.161E+03 -.627E+02 -.859E+01 -.815E+00 0.188E+01 0.479E-03 0.417E-03 -.257E-03
0.112E+02 0.428E+02 -.300E+02 -.113E+02 -.457E+02 0.321E+02 0.429E-01 0.257E+01 -.205E+01 -.240E-04 -.694E-04 -.129E-04
0.471E+02 0.152E+02 0.269E+02 -.498E+02 -.152E+02 -.290E+02 0.254E+01 -.116E+00 0.195E+01 -.304E-04 -.403E-04 0.554E-05
-.335E+02 0.239E+02 0.385E+02 0.350E+02 -.253E+02 -.412E+02 -.145E+01 0.148E+01 0.249E+01 0.246E-04 -.218E-04 0.116E-04
-.475E+02 0.576E+01 -.285E+02 0.497E+02 -.550E+01 0.311E+02 -.210E+01 -.252E+00 -.239E+01 0.168E-04 -.161E-05 -.180E-04
0.506E+02 -.119E+02 -.144E+02 -.534E+02 0.122E+02 0.142E+02 0.305E+01 -.275E+00 -.164E+00 -.291E-04 -.541E-05 0.784E-04
-.405E+01 -.208E+02 -.496E+02 0.523E+01 0.219E+02 0.522E+02 -.103E+01 -.104E+01 -.277E+01 -.297E-04 0.192E-04 0.259E-04
0.617E+01 -.400E+02 0.286E+02 -.460E+01 0.440E+02 -.325E+02 -.173E+01 -.313E+01 0.349E+01 0.557E-04 0.520E-04 0.182E-04
-.963E+01 -.296E+02 0.448E+02 0.943E+01 0.308E+02 -.472E+02 -.369E+00 -.116E+01 0.280E+01 0.345E-04 0.354E-04 0.580E-04
-.406E+02 -.327E+02 -.199E+02 0.429E+02 0.342E+02 0.219E+02 -.214E+01 -.143E+01 -.193E+01 -.438E-04 -.490E-06 -.707E-04
0.311E+02 -.321E+02 0.247E+01 -.337E+02 0.300E+02 0.103E+01 0.235E+01 0.285E+01 -.361E+01 0.561E-04 0.189E-03 -.683E-04
-----------------------------------------------------------------------------------------------
0.913E+01 -.159E+02 -.132E+02 -.568E-13 0.675E-13 -.111E-13 -.913E+01 0.159E+02 0.132E+02 0.117E-02 0.603E-03 0.389E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69437 2.23194 4.82580 0.234430 -0.159164 -0.166533
5.37670 4.68279 4.04588 0.277949 0.124693 -0.243977
3.33474 3.60759 6.66594 -0.147959 -0.083561 0.545319
3.65566 5.93502 5.56619 0.578263 0.004048 -0.526042
3.32151 2.29207 5.70586 -0.119815 -0.095208 0.221284
5.94382 3.21421 4.41363 0.103892 -0.641648 0.105933
2.94335 5.18282 6.83642 0.008688 -0.055258 0.033016
4.98177 6.20831 4.49742 -0.400726 -0.621634 0.613973
3.29543 1.12997 6.60467 -0.042472 -0.347324 0.060878
2.15076 2.34548 4.80252 -0.134024 -0.032718 -0.157824
6.60389 2.55660 3.26562 0.024324 0.097656 -0.222826
6.91070 3.33585 5.52734 0.099790 0.011743 0.245506
1.44482 5.33187 6.87826 0.282839 0.081094 -0.334591
3.45303 5.68483 8.14921 0.154069 -0.022254 -0.185524
3.61617 7.87104 4.24775 -0.157655 0.844176 -0.388177
5.08931 6.82647 3.12110 -0.571381 0.032165 0.464775
5.97017 6.86588 5.37989 0.151874 0.092965 0.050125
3.31468 7.42243 4.77709 -0.342086 0.770231 -0.115315
-----------------------------------------------------------------------------------
total drift: 0.001997 0.002486 -0.009761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1070042104 eV
energy without entropy= -90.1405982873 energy(sigma->0) = -90.11820224
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.976 0.006 4.220
2 1.237 2.989 0.005 4.231
3 1.235 2.990 0.005 4.230
4 1.234 2.967 0.004 4.206
5 0.676 0.978 0.321 1.975
6 0.674 0.978 0.321 1.973
7 0.669 0.955 0.312 1.935
8 0.666 0.909 0.282 1.857
9 0.155 0.001 0.000 0.156
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.150 0.001 0.000 0.151
14 0.151 0.001 0.000 0.152
15 0.163 0.001 0.000 0.165
16 0.148 0.001 0.000 0.149
17 0.153 0.001 0.000 0.153
18 0.153 0.002 0.000 0.155
--------------------------------------------------
tot 9.16 15.75 1.26 26.17
total amount of memory used by VASP MPI-rank0 218260. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1510. 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): 162.479
User time (sec): 161.627
System time (sec): 0.852
Elapsed time (sec): 162.662
Maximum memory used (kb): 890180.
Average memory used (kb): N/A
Minor page faults: 146729
Major page faults: 0
Voluntary context switches: 4454