iterations/neb0_image04_iter249_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 08:07:45
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 0.466 0.261 0.491- 5 1.63 6 1.64
2 0.555 0.505 0.427- 6 1.64 8 1.64
3 0.286 0.348 0.675- 7 1.64 5 1.64
4 0.243 0.580 0.554- 18 0.97 7 1.65
5 0.325 0.229 0.568- 9 1.48 10 1.49 1 1.63 3 1.64
6 0.597 0.348 0.447- 11 1.50 12 1.50 1 1.64 2 1.64
7 0.243 0.504 0.700- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.580 0.666 0.401- 15 1.49 17 1.49 16 1.49 2 1.64
9 0.343 0.105 0.647- 5 1.48
10 0.218 0.215 0.467- 5 1.49
11 0.648 0.290 0.319- 6 1.50
12 0.701 0.341 0.556- 6 1.50
13 0.106 0.510 0.760- 7 1.49
14 0.344 0.561 0.794- 7 1.49
15 0.454 0.738 0.436- 8 1.49
16 0.614 0.690 0.257- 8 1.49
17 0.692 0.716 0.485- 8 1.49
18 0.196 0.665 0.548- 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)
0.465707210 0.261404190 0.491276900
0.554936890 0.505118320 0.426587140
0.285539460 0.347689160 0.675145500
0.242538630 0.580253740 0.553955020
0.325167990 0.229365640 0.568436710
0.597308680 0.348207260 0.447260430
0.243172420 0.503639590 0.700470050
0.579638340 0.665648770 0.400594920
0.343474610 0.105295190 0.646906350
0.217540100 0.214568790 0.466529430
0.647992980 0.290380710 0.318516700
0.701041230 0.340814800 0.555639500
0.106377290 0.510057570 0.760308770
0.343560840 0.561251920 0.794131050
0.454105270 0.737860640 0.435535040
0.614024150 0.689877530 0.257274050
0.692177210 0.716057380 0.484668730
0.195782660 0.665026650 0.547821940
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)
0.46570721 0.26140419 0.49127690
0.55493689 0.50511832 0.42658714
0.28553946 0.34768916 0.67514550
0.24253863 0.58025374 0.55395502
0.32516799 0.22936564 0.56843671
0.59730868 0.34820726 0.44726043
0.24317242 0.50363959 0.70047005
0.57963834 0.66564877 0.40059492
0.34347461 0.10529519 0.64690635
0.21754010 0.21456879 0.46652943
0.64799298 0.29038071 0.31851670
0.70104123 0.34081480 0.55563950
0.10637729 0.51005757 0.76030877
0.34356084 0.56125192 0.79413105
0.45410527 0.73786064 0.43553504
0.61402415 0.68987753 0.25727405
0.69217721 0.71605738 0.48466873
0.19578266 0.66502665 0.54782194
position of ions in cartesian coordinates (Angst):
4.65707210 2.61404190 4.91276900
5.54936890 5.05118320 4.26587140
2.85539460 3.47689160 6.75145500
2.42538630 5.80253740 5.53955020
3.25167990 2.29365640 5.68436710
5.97308680 3.48207260 4.47260430
2.43172420 5.03639590 7.00470050
5.79638340 6.65648770 4.00594920
3.43474610 1.05295190 6.46906350
2.17540100 2.14568790 4.66529430
6.47992980 2.90380710 3.18516700
7.01041230 3.40814800 5.55639500
1.06377290 5.10057570 7.60308770
3.43560840 5.61251920 7.94131050
4.54105270 7.37860640 4.35535040
6.14024150 6.89877530 2.57274050
6.92177210 7.16057380 4.84668730
1.95782660 6.65026650 5.47821940
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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 1337
Maximum index for augmentation-charges 4059 (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) : 0.3669583E+03 (-0.1429593E+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 = 882.99963492
-Hartree energ DENC = -2677.07704247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79345505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00785737
eigenvalues EBANDS = -271.49043722
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.95828564 eV
energy without entropy = 366.95042827 energy(sigma->0) = 366.95566652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3659193E+03 (-0.3547435E+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 = 882.99963492
-Hartree energ DENC = -2677.07704247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79345505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00353905
eigenvalues EBANDS = -637.40542789
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.03897665 eV
energy without entropy = 1.03543760 energy(sigma->0) = 1.03779697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9706241E+02 (-0.9677157E+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 = 882.99963492
-Hartree energ DENC = -2677.07704247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79345505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02508093
eigenvalues EBANDS = -734.48937916
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.02343274 eV
energy without entropy = -96.04851367 energy(sigma->0) = -96.03179305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4274331E+01 (-0.4264709E+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 = 882.99963492
-Hartree energ DENC = -2677.07704247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79345505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02739434
eigenvalues EBANDS = -738.76602403
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29776420 eV
energy without entropy = -100.32515854 energy(sigma->0) = -100.30689565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8414693E-01 (-0.8411857E-01)
number of electron 49.9999869 magnetization
augmentation part 2.6842320 magnetization
Broyden mixing:
rms(total) = 0.22317E+01 rms(broyden)= 0.22306E+01
rms(prec ) = 0.27454E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2677.07704247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79345505
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734359
eigenvalues EBANDS = -738.85012020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38191113 eV
energy without entropy = -100.40925471 energy(sigma->0) = -100.39102566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8704374E+01 (-0.3122414E+01)
number of electron 49.9999887 magnetization
augmentation part 2.1199123 magnetization
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11681E+01
rms(prec ) = 0.13063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
1.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2781.26033848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.56166778
PAW double counting = 3113.05797989 -3051.48869333
entropy T*S EENTRO = 0.02617657
eigenvalues EBANDS = -631.20911604
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67753750 eV
energy without entropy = -91.70371407 energy(sigma->0) = -91.68626302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8517586E+00 (-0.1827252E+00)
number of electron 49.9999889 magnetization
augmentation part 2.0352746 magnetization
Broyden mixing:
rms(total) = 0.48519E+00 rms(broyden)= 0.48509E+00
rms(prec ) = 0.59702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
1.1232 1.3965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2807.89662018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.66460302
PAW double counting = 4736.00746174 -4674.55725313
entropy T*S EENTRO = 0.02669684
eigenvalues EBANDS = -605.70545330
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.82577890 eV
energy without entropy = -90.85247574 energy(sigma->0) = -90.83467785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4049305E+00 (-0.5475670E-01)
number of electron 49.9999889 magnetization
augmentation part 2.0542354 magnetization
Broyden mixing:
rms(total) = 0.18101E+00 rms(broyden)= 0.18094E+00
rms(prec ) = 0.25147E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
2.0727 1.0586 1.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2823.63331357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93014539
PAW double counting = 5451.21074461 -5389.77125495
entropy T*S EENTRO = 0.02602396
eigenvalues EBANDS = -590.81797996
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42084840 eV
energy without entropy = -90.44687236 energy(sigma->0) = -90.42952306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.9225612E-01 (-0.1453128E-01)
number of electron 49.9999888 magnetization
augmentation part 2.0641422 magnetization
Broyden mixing:
rms(total) = 0.62603E-01 rms(broyden)= 0.62484E-01
rms(prec ) = 0.11665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3141
2.2646 1.1151 1.1151 0.7615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2837.27299957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80737373
PAW double counting = 5749.93429206 -5688.53925967
entropy T*S EENTRO = 0.02621807
eigenvalues EBANDS = -577.91900301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32859229 eV
energy without entropy = -90.35481035 energy(sigma->0) = -90.33733164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1802626E-01 (-0.4548494E-02)
number of electron 49.9999889 magnetization
augmentation part 2.0562290 magnetization
Broyden mixing:
rms(total) = 0.36324E-01 rms(broyden)= 0.36310E-01
rms(prec ) = 0.73289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3220
2.2092 1.5942 1.0299 1.0299 0.7467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2844.40516476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.16551270
PAW double counting = 5816.87616094 -5755.50655046
entropy T*S EENTRO = 0.02435232
eigenvalues EBANDS = -571.09966287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31056603 eV
energy without entropy = -90.33491835 energy(sigma->0) = -90.31868347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1552325E-02 (-0.1539527E-02)
number of electron 49.9999889 magnetization
augmentation part 2.0500556 magnetization
Broyden mixing:
rms(total) = 0.25288E-01 rms(broyden)= 0.25261E-01
rms(prec ) = 0.51630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3976
2.3525 2.3525 1.0542 1.0542 0.7862 0.7862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2849.01734074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.29584573
PAW double counting = 5789.00628485 -5727.62181794
entropy T*S EENTRO = 0.02408098
eigenvalues EBANDS = -566.63395734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31211835 eV
energy without entropy = -90.33619933 energy(sigma->0) = -90.32014534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.2842536E-02 (-0.3464451E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0524959 magnetization
Broyden mixing:
rms(total) = 0.13894E-01 rms(broyden)= 0.13850E-01
rms(prec ) = 0.31558E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4148
2.5507 2.5507 1.1723 1.1723 0.9872 0.7352 0.7352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2851.95992153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35394013
PAW double counting = 5753.69949157 -5692.28975414
entropy T*S EENTRO = 0.02454416
eigenvalues EBANDS = -563.77804718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31496089 eV
energy without entropy = -90.33950505 energy(sigma->0) = -90.32314228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3361166E-02 (-0.2783534E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0544871 magnetization
Broyden mixing:
rms(total) = 0.12028E-01 rms(broyden)= 0.12007E-01
rms(prec ) = 0.22280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
2.8928 2.4373 1.4993 1.1268 1.1268 0.9520 0.7150 0.7150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2853.56451098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37488118
PAW double counting = 5739.96897430 -5678.54536326
entropy T*S EENTRO = 0.02410414
eigenvalues EBANDS = -562.21119354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.31832205 eV
energy without entropy = -90.34242619 energy(sigma->0) = -90.32635677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 687
total energy-change (2. order) :-0.3423674E-02 (-0.1674967E-03)
number of electron 49.9999889 magnetization
augmentation part 2.0528455 magnetization
Broyden mixing:
rms(total) = 0.59719E-02 rms(broyden)= 0.59478E-02
rms(prec ) = 0.12843E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6244
4.4020 2.4996 2.1718 1.1255 1.1255 0.9736 0.9215 0.7002 0.7002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2855.30858223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41819410
PAW double counting = 5745.74858866 -5684.32810833
entropy T*S EENTRO = 0.02433756
eigenvalues EBANDS = -560.51096160
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32174573 eV
energy without entropy = -90.34608329 energy(sigma->0) = -90.32985825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.2753528E-02 (-0.7919236E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0518805 magnetization
Broyden mixing:
rms(total) = 0.48578E-02 rms(broyden)= 0.48525E-02
rms(prec ) = 0.79283E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6140
4.5693 2.5775 2.3281 1.1366 1.1366 1.0234 1.0234 0.9404 0.7023 0.7023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.08092344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41891235
PAW double counting = 5742.79926316 -5681.37689782
entropy T*S EENTRO = 0.02417464
eigenvalues EBANDS = -559.74381425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32449926 eV
energy without entropy = -90.34867389 energy(sigma->0) = -90.33255747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1952644E-02 (-0.4517877E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0530739 magnetization
Broyden mixing:
rms(total) = 0.28805E-02 rms(broyden)= 0.28767E-02
rms(prec ) = 0.53191E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7447
5.7871 2.8384 2.3060 1.8665 1.1007 1.1007 0.9535 0.9535 0.8881 0.6984
0.6984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.14102826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41002193
PAW double counting = 5740.96617320 -5679.54209987
entropy T*S EENTRO = 0.02426937
eigenvalues EBANDS = -559.67857439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32645190 eV
energy without entropy = -90.35072127 energy(sigma->0) = -90.33454169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1483009E-02 (-0.3356185E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0534996 magnetization
Broyden mixing:
rms(total) = 0.39145E-02 rms(broyden)= 0.39116E-02
rms(prec ) = 0.51316E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7066
5.9592 2.9556 2.2124 2.2124 1.1195 1.1195 0.8562 0.8562 0.9504 0.8346
0.7017 0.7017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.10207682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39936713
PAW double counting = 5738.27961894 -5676.85527887
entropy T*S EENTRO = 0.02418342
eigenvalues EBANDS = -559.70853482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32793491 eV
energy without entropy = -90.35211833 energy(sigma->0) = -90.33599605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3842266E-03 (-0.6604285E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0533433 magnetization
Broyden mixing:
rms(total) = 0.20150E-02 rms(broyden)= 0.20147E-02
rms(prec ) = 0.27012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7484
6.2853 3.2352 2.2299 2.2299 1.0957 1.0957 1.1744 1.1744 1.1552 0.6986
0.6986 0.8280 0.8280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.12430573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39966067
PAW double counting = 5739.99635728 -5678.57195764
entropy T*S EENTRO = 0.02417881
eigenvalues EBANDS = -559.68703863
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32831914 eV
energy without entropy = -90.35249794 energy(sigma->0) = -90.33637874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 649
total energy-change (2. order) :-0.3281771E-03 (-0.2004864E-04)
number of electron 49.9999889 magnetization
augmentation part 2.0526315 magnetization
Broyden mixing:
rms(total) = 0.17672E-02 rms(broyden)= 0.17646E-02
rms(prec ) = 0.22893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7979
6.8536 3.6752 2.5816 2.2562 1.5457 1.0015 1.0015 1.0787 1.0787 0.6996
0.6996 0.9379 0.9379 0.8223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.18314468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40328837
PAW double counting = 5742.62724867 -5681.20349881
entropy T*S EENTRO = 0.02417692
eigenvalues EBANDS = -559.63150389
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32864731 eV
energy without entropy = -90.35282423 energy(sigma->0) = -90.33670629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1173380E-03 (-0.1977399E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0527194 magnetization
Broyden mixing:
rms(total) = 0.11039E-02 rms(broyden)= 0.11039E-02
rms(prec ) = 0.13774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7973
7.1674 3.8214 2.4200 2.4200 1.7599 1.0727 1.0727 1.1258 1.1258 0.9741
0.9741 0.6990 0.6990 0.8138 0.8138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.16628821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40252702
PAW double counting = 5742.26900241 -5680.84509079
entropy T*S EENTRO = 0.02418012
eigenvalues EBANDS = -559.64788132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32876465 eV
energy without entropy = -90.35294477 energy(sigma->0) = -90.33682469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 527
total energy-change (2. order) :-0.5967120E-04 (-0.2233384E-05)
number of electron 49.9999889 magnetization
augmentation part 2.0527082 magnetization
Broyden mixing:
rms(total) = 0.41221E-03 rms(broyden)= 0.41128E-03
rms(prec ) = 0.53787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8425
7.4038 4.2758 2.5506 2.5506 2.0384 1.0755 1.0755 1.3127 1.0840 1.0840
0.9909 0.9909 0.6990 0.6990 0.8248 0.8248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.16882331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40277178
PAW double counting = 5741.66979560 -5680.24611394
entropy T*S EENTRO = 0.02417980
eigenvalues EBANDS = -559.64542037
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32882432 eV
energy without entropy = -90.35300412 energy(sigma->0) = -90.33688426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 442
total energy-change (2. order) :-0.3992228E-04 (-0.6677163E-06)
number of electron 49.9999889 magnetization
augmentation part 2.0527734 magnetization
Broyden mixing:
rms(total) = 0.18663E-03 rms(broyden)= 0.18616E-03
rms(prec ) = 0.27356E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
7.7200 4.6440 2.7828 2.5604 2.0136 1.6518 1.0728 1.0728 1.0944 1.0944
0.9814 0.9814 0.6989 0.6989 0.9316 0.8112 0.8112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.15472607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40209890
PAW double counting = 5740.96388379 -5679.54010128
entropy T*S EENTRO = 0.02418563
eigenvalues EBANDS = -559.65899132
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32886425 eV
energy without entropy = -90.35304987 energy(sigma->0) = -90.33692612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.8625499E-05 (-0.1959967E-06)
number of electron 49.9999889 magnetization
augmentation part 2.0527734 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 882.99963492
-Hartree energ DENC = -2856.15034307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40187789
PAW double counting = 5740.69615994 -5679.27233201
entropy T*S EENTRO = 0.02418270
eigenvalues EBANDS = -559.66320443
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32887287 eV
energy without entropy = -90.35305557 energy(sigma->0) = -90.33693377
--------------------------------------------------------------------------------------------------------
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 -79.6462 2 -79.5784 3 -79.6201 4 -79.5945 5 -93.0607
6 -93.0978 7 -92.9381 8 -92.6503 9 -39.6212 10 -39.5847
11 -39.5557 12 -39.5324 13 -39.4755 14 -39.4720 15 -39.5732
16 -39.5810 17 -39.6125 18 -43.9955
E-fermi : -5.6851 XC(G=0): -2.6727 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2041 2.00000
2 -23.9432 2.00000
3 -23.5873 2.00000
4 -23.2836 2.00000
5 -14.1159 2.00000
6 -13.3860 2.00000
7 -12.4894 2.00000
8 -11.5019 2.00000
9 -10.4196 2.00000
10 -9.8524 2.00000
11 -9.3872 2.00000
12 -9.2796 2.00000
13 -8.7560 2.00000
14 -8.6325 2.00000
15 -8.4616 2.00000
16 -8.0216 2.00000
17 -7.8419 2.00000
18 -7.3553 2.00000
19 -7.1980 2.00000
20 -7.1226 2.00000
21 -6.7011 2.00000
22 -6.3686 2.00002
23 -6.2013 2.00160
24 -5.8704 2.03137
25 -5.8391 1.96385
26 -0.0962 0.00000
27 0.1527 0.00000
28 0.4929 0.00000
29 0.6373 0.00000
30 0.9699 0.00000
31 1.1846 0.00000
32 1.3948 0.00000
33 1.4991 0.00000
34 1.6024 0.00000
35 1.7488 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -23.9436 2.00000
3 -23.5878 2.00000
4 -23.2841 2.00000
5 -14.1161 2.00000
6 -13.3863 2.00000
7 -12.4897 2.00000
8 -11.5028 2.00000
9 -10.4180 2.00000
10 -9.8536 2.00000
11 -9.3868 2.00000
12 -9.2834 2.00000
13 -8.7561 2.00000
14 -8.6300 2.00000
15 -8.4625 2.00000
16 -8.0230 2.00000
17 -7.8428 2.00000
18 -7.3549 2.00000
19 -7.1977 2.00000
20 -7.1244 2.00000
21 -6.7030 2.00000
22 -6.3706 2.00001
23 -6.2019 2.00158
24 -5.8665 2.02503
25 -5.8460 1.98233
26 0.1019 0.00000
27 0.2085 0.00000
28 0.4606 0.00000
29 0.5702 0.00000
30 0.9088 0.00000
31 1.0253 0.00000
32 1.3856 0.00000
33 1.4505 0.00000
34 1.5931 0.00000
35 1.6499 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2046 2.00000
2 -23.9435 2.00000
3 -23.5878 2.00000
4 -23.2843 2.00000
5 -14.1157 2.00000
6 -13.3864 2.00000
7 -12.4911 2.00000
8 -11.5025 2.00000
9 -10.4148 2.00000
10 -9.8550 2.00000
11 -9.3934 2.00000
12 -9.2802 2.00000
13 -8.7549 2.00000
14 -8.6270 2.00000
15 -8.4634 2.00000
16 -8.0233 2.00000
17 -7.8470 2.00000
18 -7.3521 2.00000
19 -7.2021 2.00000
20 -7.1219 2.00000
21 -6.7012 2.00000
22 -6.3679 2.00002
23 -6.2044 2.00149
24 -5.8709 2.03215
25 -5.8369 1.95753
26 -0.0231 0.00000
27 0.2472 0.00000
28 0.4901 0.00000
29 0.6819 0.00000
30 0.8464 0.00000
31 1.0149 0.00000
32 1.1627 0.00000
33 1.5425 0.00000
34 1.6953 0.00000
35 1.7545 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2047 2.00000
2 -23.9436 2.00000
3 -23.5877 2.00000
4 -23.2841 2.00000
5 -14.1161 2.00000
6 -13.3862 2.00000
7 -12.4898 2.00000
8 -11.5025 2.00000
9 -10.4196 2.00000
10 -9.8530 2.00000
11 -9.3876 2.00000
12 -9.2801 2.00000
13 -8.7563 2.00000
14 -8.6327 2.00000
15 -8.4622 2.00000
16 -8.0228 2.00000
17 -7.8425 2.00000
18 -7.3558 2.00000
19 -7.1980 2.00000
20 -7.1239 2.00000
21 -6.7017 2.00000
22 -6.3691 2.00001
23 -6.2023 2.00157
24 -5.8702 2.03112
25 -5.8409 1.96890
26 -0.0457 0.00000
27 0.1808 0.00000
28 0.5630 0.00000
29 0.6802 0.00000
30 0.7302 0.00000
31 1.2048 0.00000
32 1.3533 0.00000
33 1.4623 0.00000
34 1.6254 0.00000
35 1.6749 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2045 2.00000
2 -23.9436 2.00000
3 -23.5877 2.00000
4 -23.2843 2.00000
5 -14.1157 2.00000
6 -13.3865 2.00000
7 -12.4908 2.00000
8 -11.5028 2.00000
9 -10.4128 2.00000
10 -9.8556 2.00000
11 -9.3925 2.00000
12 -9.2835 2.00000
13 -8.7545 2.00000
14 -8.6241 2.00000
15 -8.4637 2.00000
16 -8.0242 2.00000
17 -7.8473 2.00000
18 -7.3510 2.00000
19 -7.2012 2.00000
20 -7.1230 2.00000
21 -6.7021 2.00000
22 -6.3694 2.00001
23 -6.2045 2.00149
24 -5.8663 2.02479
25 -5.8427 1.97372
26 0.1693 0.00000
27 0.2965 0.00000
28 0.5005 0.00000
29 0.5901 0.00000
30 0.8379 0.00000
31 0.9872 0.00000
32 1.2256 0.00000
33 1.3810 0.00000
34 1.4337 0.00000
35 1.6861 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2045 2.00000
2 -23.9435 2.00000
3 -23.5878 2.00000
4 -23.2842 2.00000
5 -14.1157 2.00000
6 -13.3862 2.00000
7 -12.4911 2.00000
8 -11.5025 2.00000
9 -10.4144 2.00000
10 -9.8552 2.00000
11 -9.3933 2.00000
12 -9.2803 2.00000
13 -8.7546 2.00000
14 -8.6266 2.00000
15 -8.4635 2.00000
16 -8.0239 2.00000
17 -7.8469 2.00000
18 -7.3520 2.00000
19 -7.2015 2.00000
20 -7.1223 2.00000
21 -6.7010 2.00000
22 -6.3676 2.00002
23 -6.2050 2.00147
24 -5.8699 2.03067
25 -5.8379 1.96025
26 -0.0037 0.00000
27 0.3048 0.00000
28 0.5090 0.00000
29 0.6858 0.00000
30 0.8654 0.00000
31 0.9455 0.00000
32 1.2862 0.00000
33 1.4237 0.00000
34 1.5451 0.00000
35 1.6310 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2046 2.00000
2 -23.9436 2.00000
3 -23.5877 2.00000
4 -23.2842 2.00000
5 -14.1161 2.00000
6 -13.3863 2.00000
7 -12.4898 2.00000
8 -11.5028 2.00000
9 -10.4176 2.00000
10 -9.8538 2.00000
11 -9.3869 2.00000
12 -9.2836 2.00000
13 -8.7559 2.00000
14 -8.6298 2.00000
15 -8.4625 2.00000
16 -8.0236 2.00000
17 -7.8426 2.00000
18 -7.3546 2.00000
19 -7.1972 2.00000
20 -7.1248 2.00000
21 -6.7027 2.00000
22 -6.3704 2.00001
23 -6.2022 2.00157
24 -5.8651 2.02279
25 -5.8473 1.98562
26 0.0958 0.00000
27 0.2406 0.00000
28 0.5600 0.00000
29 0.6653 0.00000
30 0.9195 0.00000
31 0.9709 0.00000
32 1.2392 0.00000
33 1.3431 0.00000
34 1.5456 0.00000
35 1.6500 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2041 2.00000
2 -23.9432 2.00000
3 -23.5874 2.00000
4 -23.2838 2.00000
5 -14.1156 2.00000
6 -13.3862 2.00000
7 -12.4907 2.00000
8 -11.5024 2.00000
9 -10.4123 2.00000
10 -9.8556 2.00000
11 -9.3922 2.00000
12 -9.2834 2.00000
13 -8.7538 2.00000
14 -8.6235 2.00000
15 -8.4634 2.00000
16 -8.0245 2.00000
17 -7.8468 2.00000
18 -7.3502 2.00000
19 -7.2001 2.00000
20 -7.1227 2.00000
21 -6.7013 2.00000
22 -6.3686 2.00002
23 -6.2046 2.00148
24 -5.8646 2.02187
25 -5.8434 1.97563
26 0.1539 0.00000
27 0.3398 0.00000
28 0.5615 0.00000
29 0.6066 0.00000
30 0.9010 0.00000
31 1.0571 0.00000
32 1.1345 0.00000
33 1.3260 0.00000
34 1.5264 0.00000
35 1.5788 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.676 -16.757 -0.027 -0.017 0.004 0.033 0.021 -0.005
-16.757 20.561 0.034 0.021 -0.005 -0.043 -0.026 0.007
-0.027 0.034 -10.241 0.021 -0.054 12.648 -0.027 0.073
-0.017 0.021 0.021 -10.234 0.058 -0.027 12.639 -0.077
0.004 -0.005 -0.054 0.058 -10.337 0.073 -0.077 12.777
0.033 -0.043 12.648 -0.027 0.073 -15.540 0.037 -0.098
0.021 -0.026 -0.027 12.639 -0.077 0.037 -15.528 0.104
-0.005 0.007 0.073 -0.077 12.777 -0.098 0.104 -15.713
total augmentation occupancy for first ion, spin component: 1
3.030 0.584 0.093 0.057 -0.016 0.037 0.023 -0.006
0.584 0.140 0.086 0.053 -0.014 0.016 0.010 -0.003
0.093 0.086 2.283 -0.046 0.111 0.286 -0.029 0.075
0.057 0.053 -0.046 2.287 -0.115 -0.029 0.281 -0.079
-0.016 -0.014 0.111 -0.115 2.480 0.075 -0.079 0.418
0.037 0.016 0.286 -0.029 0.075 0.040 -0.008 0.021
0.023 0.010 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.418 0.021 -0.022 0.079
------------------------ 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 284.21954 980.95118 -382.17312 -52.33259 -149.84936 -545.38197
Hartree 1025.19588 1379.13545 451.82868 -26.27332 -98.76883 -394.94386
E(xc) -204.33240 -203.34428 -204.45833 -0.13040 -0.12939 -0.32051
Local -1898.33187 -2901.71890 -664.30422 68.53720 242.74411 928.89784
n-local 15.99262 15.80525 16.02034 -0.41688 -0.11088 0.60273
augment 7.95612 6.01321 8.16862 0.68999 0.26013 0.33580
Kinetic 758.44711 712.61493 764.19155 9.95018 5.58331 10.60389
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.3199324 -3.0100999 -3.1934307 0.0241784 -0.2709137 -0.2060768
in kB -5.3191204 -4.8227139 -5.1164423 0.0387381 -0.4340517 -0.3301715
external PRESSURE = -5.0860922 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
-----------------------------------------------------------------------------------------------
-.472E+02 0.155E+03 0.606E+02 0.490E+02 -.166E+03 -.674E+02 -.165E+01 0.109E+02 0.670E+01 -.621E-04 -.108E-02 0.571E-04
-.484E+02 -.641E+02 0.649E+02 0.345E+02 0.633E+02 -.637E+02 0.140E+02 0.653E+00 -.119E+01 0.369E-03 -.153E-03 0.397E-04
0.651E+02 0.832E+02 -.162E+03 -.641E+02 -.913E+02 0.178E+03 -.942E+00 0.801E+01 -.161E+02 -.970E-04 -.246E-03 0.115E-03
0.735E+02 -.111E+03 0.917E+02 -.543E+02 0.910E+02 -.118E+03 -.192E+02 0.202E+02 0.260E+02 0.231E-03 -.334E-03 0.739E-03
0.846E+02 0.154E+03 0.795E+01 -.866E+02 -.157E+03 -.829E+01 0.198E+01 0.319E+01 0.353E+00 0.320E-03 -.189E-03 -.408E-04
-.156E+03 0.692E+02 0.412E+02 0.160E+03 -.702E+02 -.415E+02 -.351E+01 0.107E+01 0.360E+00 -.270E-04 -.122E-02 0.174E-03
0.633E+02 -.741E+02 -.152E+03 -.644E+02 0.763E+02 0.155E+03 0.967E+00 -.219E+01 -.223E+01 -.287E-04 -.283E-03 0.355E-03
-.491E+02 -.142E+03 0.465E+02 0.496E+02 0.145E+03 -.471E+02 -.563E+00 -.359E+01 0.567E+00 0.773E-04 0.104E-02 -.142E-03
0.191E+01 0.452E+02 -.245E+02 -.149E+01 -.480E+02 0.263E+02 -.410E+00 0.269E+01 -.172E+01 0.232E-04 -.362E-04 -.188E-04
0.389E+02 0.212E+02 0.314E+02 -.411E+02 -.214E+02 -.336E+02 0.228E+01 0.304E+00 0.217E+01 0.447E-04 -.464E-04 0.216E-04
-.266E+02 0.225E+02 0.411E+02 0.276E+02 -.236E+02 -.436E+02 -.104E+01 0.121E+01 0.267E+01 0.346E-04 -.185E-03 -.255E-04
-.419E+02 0.983E+01 -.272E+02 0.439E+02 -.100E+02 0.293E+02 -.213E+01 0.144E+00 -.223E+01 0.526E-04 -.107E-03 0.263E-04
0.420E+02 -.761E+01 -.299E+02 -.448E+02 0.769E+01 0.312E+02 0.285E+01 -.121E+00 -.124E+01 0.145E-04 -.411E-04 0.941E-05
-.197E+02 -.239E+02 -.422E+02 0.219E+02 0.252E+02 0.442E+02 -.213E+01 -.120E+01 -.199E+01 -.199E-04 0.176E-04 -.156E-05
0.173E+02 -.343E+02 0.293E+01 -.199E+02 0.358E+02 -.221E+01 0.265E+01 -.147E+01 -.746E+00 0.975E-05 0.187E-03 0.104E-04
-.134E+02 -.180E+02 0.398E+02 0.141E+02 0.185E+02 -.427E+02 -.709E+00 -.508E+00 0.296E+01 0.178E-04 0.158E-03 -.461E-04
-.319E+02 -.247E+02 -.154E+02 0.342E+02 0.258E+02 0.172E+02 -.232E+01 -.105E+01 -.173E+01 -.332E-04 0.112E-03 -.239E-04
0.538E+02 -.914E+02 0.126E+02 -.578E+02 0.987E+02 -.134E+02 0.393E+01 -.725E+01 0.782E+00 -.991E-04 0.276E-03 0.656E-04
-----------------------------------------------------------------------------------------------
0.591E+01 -.310E+02 -.134E+02 0.711E-14 0.568E-13 -.533E-13 -.591E+01 0.310E+02 0.134E+02 0.828E-03 -.213E-02 0.131E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65707 2.61404 4.91277 0.120894 0.001094 -0.058165
5.54937 5.05118 4.26587 0.114556 -0.136748 -0.033512
2.85539 3.47689 6.75145 0.004642 -0.073134 -0.103183
2.42539 5.80254 5.53955 0.018689 0.052126 -0.035107
3.25168 2.29366 5.68437 -0.032996 0.133827 0.009992
5.97309 3.48207 4.47260 0.070211 0.082188 -0.004565
2.43172 5.03640 7.00470 -0.149904 -0.004773 0.171611
5.79638 6.65649 4.00595 -0.072337 -0.014544 -0.025028
3.43475 1.05295 6.46906 0.001453 -0.122138 0.063100
2.17540 2.14569 4.66529 0.012356 0.013141 -0.000059
6.47993 2.90381 3.18517 -0.066588 0.101134 0.163579
7.01041 3.40815 5.55639 -0.134526 -0.028651 -0.133962
1.06377 5.10058 7.60309 0.038621 -0.038314 0.023789
3.43561 5.61252 7.94131 0.027067 0.052849 -0.021060
4.54105 7.37861 4.35535 0.050350 0.035810 -0.020756
6.14024 6.89878 2.57274 -0.018433 -0.022704 -0.004958
6.92177 7.16057 4.84669 0.018086 -0.016987 0.050770
1.95783 6.65027 5.47822 -0.002141 -0.014176 -0.042487
-----------------------------------------------------------------------------------
total drift: 0.000400 0.002684 -0.003935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3288728708 eV
energy without entropy= -90.3530555742 energy(sigma->0) = -90.33693377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.231 2.981 0.004 4.216
3 1.234 2.980 0.005 4.219
4 1.245 2.948 0.011 4.203
5 0.670 0.958 0.312 1.939
6 0.666 0.949 0.310 1.925
7 0.674 0.964 0.304 1.942
8 0.686 0.978 0.205 1.868
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.15 15.75 1.15 26.06
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 158.065
User time (sec): 157.165
System time (sec): 0.900
Elapsed time (sec): 158.223
Maximum memory used (kb): 888952.
Average memory used (kb): N/A
Minor page faults: 182038
Major page faults: 0
Voluntary context switches: 2979