./iterations/neb0_image01_iter148_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 03:23:18
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 0.251 0.477- 6 1.64 5 1.64
2 0.556 0.476 0.355- 8 1.64 6 1.65
3 0.327 0.378 0.669- 5 1.64 7 1.65
4 0.267 0.643 0.629- 18 0.98 7 1.65
5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.65
7 0.257 0.514 0.731- 14 1.49 13 1.49 3 1.65 4 1.65
8 0.537 0.640 0.365- 15 1.48 16 1.50 17 1.51 2 1.64
9 0.325 0.124 0.644- 5 1.49
10 0.211 0.260 0.472- 5 1.49
11 0.668 0.252 0.327- 6 1.48
12 0.684 0.365 0.545- 6 1.49
13 0.111 0.493 0.751- 7 1.49
14 0.330 0.539 0.858- 7 1.49
15 0.397 0.673 0.326- 8 1.48
16 0.635 0.707 0.275- 8 1.50
17 0.560 0.687 0.506- 8 1.51
18 0.355 0.682 0.608- 4 0.98
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)
0.465572170 0.251004470 0.476539460
0.555503460 0.476444040 0.355416080
0.326566760 0.378337520 0.668846320
0.267386860 0.643222350 0.628615610
0.327272420 0.251023370 0.565358440
0.597744890 0.334791620 0.427639980
0.257178420 0.514096720 0.731130650
0.536682870 0.639567510 0.365195400
0.324834530 0.124333810 0.643871720
0.211058030 0.260114070 0.471978490
0.668130670 0.252269000 0.326600150
0.683717160 0.365348830 0.545401930
0.111022350 0.492632420 0.750521560
0.330382020 0.539422180 0.857868690
0.397427920 0.672987630 0.326281590
0.635048480 0.707188720 0.275139430
0.559675800 0.687354440 0.506204800
0.354881150 0.682379190 0.608447630
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)
0.46557217 0.25100447 0.47653946
0.55550346 0.47644404 0.35541608
0.32656676 0.37833752 0.66884632
0.26738686 0.64322235 0.62861561
0.32727242 0.25102337 0.56535844
0.59774489 0.33479162 0.42763998
0.25717842 0.51409672 0.73113065
0.53668287 0.63956751 0.36519540
0.32483453 0.12433381 0.64387172
0.21105803 0.26011407 0.47197849
0.66813067 0.25226900 0.32660015
0.68371716 0.36534883 0.54540193
0.11102235 0.49263242 0.75052156
0.33038202 0.53942218 0.85786869
0.39742792 0.67298763 0.32628159
0.63504848 0.70718872 0.27513943
0.55967580 0.68735444 0.50620480
0.35488115 0.68237919 0.60844763
position of ions in cartesian coordinates (Angst):
4.65572170 2.51004470 4.76539460
5.55503460 4.76444040 3.55416080
3.26566760 3.78337520 6.68846320
2.67386860 6.43222350 6.28615610
3.27272420 2.51023370 5.65358440
5.97744890 3.34791620 4.27639980
2.57178420 5.14096720 7.31130650
5.36682870 6.39567510 3.65195400
3.24834530 1.24333810 6.43871720
2.11058030 2.60114070 4.71978490
6.68130670 2.52269000 3.26600150
6.83717160 3.65348830 5.45401930
1.11022350 4.92632420 7.50521560
3.30382020 5.39422180 8.57868690
3.97427920 6.72987630 3.26281590
6.35048480 7.07188720 2.75139430
5.59675800 6.87354440 5.06204800
3.54881150 6.82379190 6.08447630
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1341
Maximum index for augmentation-charges 4066 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3653052E+03 (-0.1429476E+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 = 841.96060981
-Hartree energ DENC = -2637.31499283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81771626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00022921
eigenvalues EBANDS = -271.88314109
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.30523934 eV
energy without entropy = 365.30501014 energy(sigma->0) = 365.30516294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.3621270E+03 (-0.3493116E+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 = 841.96060981
-Hartree energ DENC = -2637.31499283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81771626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00317018
eigenvalues EBANDS = -634.01303232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.17828909 eV
energy without entropy = 3.17511891 energy(sigma->0) = 3.17723236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9872195E+02 (-0.9837187E+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 = 841.96060981
-Hartree energ DENC = -2637.31499283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81771626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02127161
eigenvalues EBANDS = -732.75308151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.54365867 eV
energy without entropy = -95.56493028 energy(sigma->0) = -95.55074920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4638136E+01 (-0.4626748E+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 = 841.96060981
-Hartree energ DENC = -2637.31499283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81771626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02844349
eigenvalues EBANDS = -737.39838947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.18179475 eV
energy without entropy = -100.21023824 energy(sigma->0) = -100.19127592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9333356E-01 (-0.9328541E-01)
number of electron 49.9999922 magnetization
augmentation part 2.6700377 magnetization
Broyden mixing:
rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01
rms(prec ) = 0.27271E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2637.31499283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.81771626
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02798941
eigenvalues EBANDS = -737.49126896
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.27512832 eV
energy without entropy = -100.30311773 energy(sigma->0) = -100.28445812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8605432E+01 (-0.3101768E+01)
number of electron 49.9999934 magnetization
augmentation part 2.1057873 magnetization
Broyden mixing:
rms(total) = 0.11626E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.12947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
1.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2740.08058348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57597616
PAW double counting = 3099.98842741 -3038.39644780
entropy T*S EENTRO = 0.02453500
eigenvalues EBANDS = -631.37736417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66969587 eV
energy without entropy = -91.69423087 energy(sigma->0) = -91.67787421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.7956411E+00 (-0.1830714E+00)
number of electron 49.9999935 magnetization
augmentation part 2.0199387 magnetization
Broyden mixing:
rms(total) = 0.48383E+00 rms(broyden)= 0.48376E+00
rms(prec ) = 0.58881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
1.1419 1.3890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2765.94379708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.64776364
PAW double counting = 4709.91092593 -4648.42475510
entropy T*S EENTRO = 0.02258695
eigenvalues EBANDS = -606.68254011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87405477 eV
energy without entropy = -90.89664171 energy(sigma->0) = -90.88158375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3749533E+00 (-0.5557567E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0431364 magnetization
Broyden mixing:
rms(total) = 0.16614E+00 rms(broyden)= 0.16613E+00
rms(prec ) = 0.22533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
2.2013 1.1016 1.1016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2780.79124769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.88649598
PAW double counting = 5427.25653173 -5365.77072746
entropy T*S EENTRO = 0.02004608
eigenvalues EBANDS = -592.69596115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49910151 eV
energy without entropy = -90.51914758 energy(sigma->0) = -90.50578353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8171758E-01 (-0.1319356E-01)
number of electron 49.9999934 magnetization
augmentation part 2.0462214 magnetization
Broyden mixing:
rms(total) = 0.42182E-01 rms(broyden)= 0.42160E-01
rms(prec ) = 0.83182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5342
2.3918 1.1077 1.1077 1.5293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2796.52640172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90609111
PAW double counting = 5729.81148950 -5668.38127929
entropy T*S EENTRO = 0.01899333
eigenvalues EBANDS = -577.84203785
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41738392 eV
energy without entropy = -90.43637725 energy(sigma->0) = -90.42371503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4626764E-02 (-0.4746162E-02)
number of electron 49.9999935 magnetization
augmentation part 2.0352111 magnetization
Broyden mixing:
rms(total) = 0.32292E-01 rms(broyden)= 0.32277E-01
rms(prec ) = 0.53781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5470
2.2767 2.2767 0.9251 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2805.19880654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27772545
PAW double counting = 5766.66390186 -5705.24883273
entropy T*S EENTRO = 0.01831098
eigenvalues EBANDS = -569.52081718
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41275716 eV
energy without entropy = -90.43106813 energy(sigma->0) = -90.41886082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4110903E-02 (-0.8010185E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0389029 magnetization
Broyden mixing:
rms(total) = 0.11885E-01 rms(broyden)= 0.11882E-01
rms(prec ) = 0.30434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
2.6585 1.9620 1.0049 1.2378 1.2180 1.2180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2805.78475731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20456163
PAW double counting = 5708.52582902 -5647.07549114
entropy T*S EENTRO = 0.01808064
eigenvalues EBANDS = -568.90085191
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41686806 eV
energy without entropy = -90.43494871 energy(sigma->0) = -90.42289494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3360214E-02 (-0.6499484E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0425097 magnetization
Broyden mixing:
rms(total) = 0.13266E-01 rms(broyden)= 0.13257E-01
rms(prec ) = 0.23109E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5092
2.6101 2.6101 0.9590 1.1295 1.1295 1.0631 1.0631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2808.30156941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28531975
PAW double counting = 5711.80084787 -5650.34071856
entropy T*S EENTRO = 0.01773952
eigenvalues EBANDS = -566.47760844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42022828 eV
energy without entropy = -90.43796780 energy(sigma->0) = -90.42614145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2422607E-02 (-0.1584018E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0405758 magnetization
Broyden mixing:
rms(total) = 0.76636E-02 rms(broyden)= 0.76619E-02
rms(prec ) = 0.14627E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6285
3.2332 2.5764 1.9105 0.9249 1.0869 1.0869 1.1046 1.1046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2809.24718617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28220123
PAW double counting = 5697.01650280 -5635.55507064
entropy T*S EENTRO = 0.01766034
eigenvalues EBANDS = -565.53251945
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42265088 eV
energy without entropy = -90.44031122 energy(sigma->0) = -90.42853766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3188098E-02 (-0.1572978E-03)
number of electron 49.9999935 magnetization
augmentation part 2.0390171 magnetization
Broyden mixing:
rms(total) = 0.71817E-02 rms(broyden)= 0.71782E-02
rms(prec ) = 0.10421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6995
4.3116 2.4228 2.4228 1.1507 1.1507 1.0596 0.8779 0.9497 0.9497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2810.69234018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31825141
PAW double counting = 5706.20646162 -5644.74532216
entropy T*S EENTRO = 0.01747486
eigenvalues EBANDS = -564.12612554
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42583898 eV
energy without entropy = -90.44331384 energy(sigma->0) = -90.43166394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1587088E-02 (-0.2987684E-04)
number of electron 49.9999935 magnetization
augmentation part 2.0382292 magnetization
Broyden mixing:
rms(total) = 0.57262E-02 rms(broyden)= 0.57254E-02
rms(prec ) = 0.80365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7160
4.8083 2.5050 2.5050 1.0634 1.0634 1.1139 1.1139 1.1127 0.9373 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.19288704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33219183
PAW double counting = 5709.43679377 -5647.97752239
entropy T*S EENTRO = 0.01738321
eigenvalues EBANDS = -563.63914646
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42742607 eV
energy without entropy = -90.44480928 energy(sigma->0) = -90.43322047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1320790E-02 (-0.1118496E-03)
number of electron 49.9999934 magnetization
augmentation part 2.0404955 magnetization
Broyden mixing:
rms(total) = 0.37841E-02 rms(broyden)= 0.37776E-02
rms(prec ) = 0.53335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8299
5.8538 2.8087 2.6065 1.7537 1.0282 1.0282 1.1117 1.1117 0.9839 0.9839
0.8592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.09538962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31678595
PAW double counting = 5703.05917239 -5641.59551275
entropy T*S EENTRO = 0.01739946
eigenvalues EBANDS = -563.72696329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42874686 eV
energy without entropy = -90.44614632 energy(sigma->0) = -90.43454668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.8456379E-03 (-0.1471871E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0404395 magnetization
Broyden mixing:
rms(total) = 0.33044E-02 rms(broyden)= 0.33042E-02
rms(prec ) = 0.41224E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8584
6.3925 3.0282 2.3226 2.3226 1.0251 1.0251 1.1242 1.1242 1.0307 1.0307
0.9998 0.8746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.15588683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31502460
PAW double counting = 5703.78228942 -5642.31960313
entropy T*S EENTRO = 0.01740947
eigenvalues EBANDS = -563.66458704
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42959250 eV
energy without entropy = -90.44700197 energy(sigma->0) = -90.43539565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3321063E-03 (-0.7479358E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0404266 magnetization
Broyden mixing:
rms(total) = 0.19964E-02 rms(broyden)= 0.19960E-02
rms(prec ) = 0.25348E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9566
7.0053 3.5987 2.5563 2.2605 1.8290 1.0594 1.0594 1.1331 1.1331 1.0128
1.0128 0.8874 0.8874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.09665467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30986113
PAW double counting = 5704.05006560 -5642.58649973
entropy T*S EENTRO = 0.01737688
eigenvalues EBANDS = -563.71983482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42992460 eV
energy without entropy = -90.44730148 energy(sigma->0) = -90.43571690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1889430E-03 (-0.1121419E-04)
number of electron 49.9999934 magnetization
augmentation part 2.0395467 magnetization
Broyden mixing:
rms(total) = 0.10463E-02 rms(broyden)= 0.10441E-02
rms(prec ) = 0.13045E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9236
7.2529 4.0224 2.6257 2.1450 1.7861 1.0501 1.0501 1.1050 1.1050 1.1006
1.1006 0.9748 0.8521 0.7595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.17987110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31573935
PAW double counting = 5708.69108283 -5647.22889667
entropy T*S EENTRO = 0.01735638
eigenvalues EBANDS = -563.64128534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43011355 eV
energy without entropy = -90.44746993 energy(sigma->0) = -90.43589901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.2286295E-04 (-0.1109474E-05)
number of electron 49.9999934 magnetization
augmentation part 2.0395993 magnetization
Broyden mixing:
rms(total) = 0.97530E-03 rms(broyden)= 0.97520E-03
rms(prec ) = 0.11833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8986
7.3408 4.0104 2.6142 2.0676 2.0676 1.0871 1.0871 1.1593 1.1593 1.1902
1.1902 0.9943 0.8720 0.8191 0.8191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.16307890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31473079
PAW double counting = 5707.88882373 -5646.42644836
entropy T*S EENTRO = 0.01736861
eigenvalues EBANDS = -563.65729329
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43013641 eV
energy without entropy = -90.44750502 energy(sigma->0) = -90.43592595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 404
total energy-change (2. order) :-0.3884222E-04 (-0.8046338E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0396903 magnetization
Broyden mixing:
rms(total) = 0.66537E-03 rms(broyden)= 0.66526E-03
rms(prec ) = 0.84091E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8979
7.5057 4.2309 2.5896 2.5896 2.1176 1.0877 1.0877 1.0463 1.0463 1.3012
1.1254 1.1254 0.9059 0.9059 0.9004 0.8005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.15360943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31449955
PAW double counting = 5706.65174782 -5645.18938985
entropy T*S EENTRO = 0.01738242
eigenvalues EBANDS = -563.66656675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43017525 eV
energy without entropy = -90.44755767 energy(sigma->0) = -90.43596939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1285581E-04 (-0.4854380E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0397384 magnetization
Broyden mixing:
rms(total) = 0.29916E-03 rms(broyden)= 0.29901E-03
rms(prec ) = 0.37660E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.6665 4.6259 2.8793 2.6939 2.0725 1.5926 1.1093 1.1093 1.1106 1.1106
1.1198 1.1198 0.9168 0.9168 0.8851 0.8851 0.7145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.14344728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31397479
PAW double counting = 5706.17430628 -5644.71181561
entropy T*S EENTRO = 0.01737567
eigenvalues EBANDS = -563.67634295
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43018811 eV
energy without entropy = -90.44756377 energy(sigma->0) = -90.43598000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4476337E-05 (-0.5143435E-06)
number of electron 49.9999934 magnetization
augmentation part 2.0397384 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 841.96060981
-Hartree energ DENC = -2811.13721731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31357927
PAW double counting = 5706.05336039 -5644.59071503
entropy T*S EENTRO = 0.01736668
eigenvalues EBANDS = -563.68232758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43019258 eV
energy without entropy = -90.44755927 energy(sigma->0) = -90.43598148
--------------------------------------------------------------------------------------------------------
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 -79.6966 2 -79.7272 3 -79.6685 4 -79.5900 5 -93.1378
6 -93.1265 7 -92.9647 8 -92.9071 9 -39.6516 10 -39.6417
11 -39.6771 12 -39.6484 13 -39.6182 14 -39.5628 15 -39.8252
16 -39.8323 17 -39.9393 18 -43.7864
E-fermi : -5.8079 XC(G=0): -2.6587 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1846 2.00000
2 -23.9800 2.00000
3 -23.6626 2.00000
4 -23.3443 2.00000
5 -14.1078 2.00000
6 -13.4154 2.00000
7 -12.6402 2.00000
8 -11.6054 2.00000
9 -10.6044 2.00000
10 -9.7249 2.00000
11 -9.4613 2.00000
12 -9.2456 2.00000
13 -9.0287 2.00000
14 -8.5947 2.00000
15 -8.4622 2.00000
16 -8.2241 2.00000
17 -7.9339 2.00000
18 -7.7656 2.00000
19 -7.1276 2.00000
20 -6.9111 2.00000
21 -6.7499 2.00000
22 -6.5639 2.00000
23 -6.3205 2.00174
24 -6.2025 2.01743
25 -5.9681 1.98055
26 -0.0230 0.00000
27 0.0362 0.00000
28 0.5217 0.00000
29 0.6433 0.00000
30 0.7153 0.00000
31 1.0775 0.00000
32 1.3680 0.00000
33 1.4889 0.00000
34 1.6172 0.00000
35 1.6471 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1850 2.00000
2 -23.9805 2.00000
3 -23.6631 2.00000
4 -23.3448 2.00000
5 -14.1081 2.00000
6 -13.4157 2.00000
7 -12.6407 2.00000
8 -11.6058 2.00000
9 -10.6040 2.00000
10 -9.7247 2.00000
11 -9.4638 2.00000
12 -9.2460 2.00000
13 -9.0285 2.00000
14 -8.5952 2.00000
15 -8.4622 2.00000
16 -8.2239 2.00000
17 -7.9350 2.00000
18 -7.7663 2.00000
19 -7.1300 2.00000
20 -6.9130 2.00000
21 -6.7504 2.00000
22 -6.5648 2.00000
23 -6.3224 2.00166
24 -6.1974 2.01888
25 -5.9733 1.99321
26 0.0028 0.00000
27 0.1399 0.00000
28 0.5746 0.00000
29 0.6596 0.00000
30 0.7565 0.00000
31 0.9136 0.00000
32 1.2321 0.00000
33 1.4257 0.00000
34 1.6210 0.00000
35 1.6873 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1851 2.00000
2 -23.9805 2.00000
3 -23.6631 2.00000
4 -23.3447 2.00000
5 -14.1077 2.00000
6 -13.4155 2.00000
7 -12.6417 2.00000
8 -11.6061 2.00000
9 -10.6023 2.00000
10 -9.7257 2.00000
11 -9.4620 2.00000
12 -9.2465 2.00000
13 -9.0284 2.00000
14 -8.5938 2.00000
15 -8.4658 2.00000
16 -8.2261 2.00000
17 -7.9380 2.00000
18 -7.7657 2.00000
19 -7.1267 2.00000
20 -6.9133 2.00000
21 -6.7542 2.00000
22 -6.5631 2.00000
23 -6.3166 2.00190
24 -6.2027 2.01737
25 -5.9635 1.96838
26 -0.0036 0.00000
27 0.0534 0.00000
28 0.4875 0.00000
29 0.6578 0.00000
30 0.9547 0.00000
31 0.9661 0.00000
32 1.0680 0.00000
33 1.4081 0.00000
34 1.5554 0.00000
35 1.6905 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1851 2.00000
2 -23.9805 2.00000
3 -23.6631 2.00000
4 -23.3447 2.00000
5 -14.1082 2.00000
6 -13.4154 2.00000
7 -12.6407 2.00000
8 -11.6062 2.00000
9 -10.6042 2.00000
10 -9.7255 2.00000
11 -9.4626 2.00000
12 -9.2473 2.00000
13 -9.0272 2.00000
14 -8.5935 2.00000
15 -8.4628 2.00000
16 -8.2258 2.00000
17 -7.9352 2.00000
18 -7.7661 2.00000
19 -7.1288 2.00000
20 -6.9101 2.00000
21 -6.7510 2.00000
22 -6.5639 2.00000
23 -6.3221 2.00168
24 -6.2048 2.01682
25 -5.9688 1.98237
26 -0.0007 0.00000
27 0.1575 0.00000
28 0.4560 0.00000
29 0.6770 0.00000
30 0.7728 0.00000
31 0.9889 0.00000
32 1.1741 0.00000
33 1.4005 0.00000
34 1.5726 0.00000
35 1.6517 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1851 2.00000
2 -23.9805 2.00000
3 -23.6631 2.00000
4 -23.3447 2.00000
5 -14.1077 2.00000
6 -13.4155 2.00000
7 -12.6418 2.00000
8 -11.6059 2.00000
9 -10.6016 2.00000
10 -9.7250 2.00000
11 -9.4641 2.00000
12 -9.2465 2.00000
13 -9.0277 2.00000
14 -8.5936 2.00000
15 -8.4655 2.00000
16 -8.2254 2.00000
17 -7.9384 2.00000
18 -7.7656 2.00000
19 -7.1287 2.00000
20 -6.9140 2.00000
21 -6.7538 2.00000
22 -6.5633 2.00000
23 -6.3179 2.00185
24 -6.1969 2.01903
25 -5.9679 1.97991
26 0.0196 0.00000
27 0.1213 0.00000
28 0.5795 0.00000
29 0.7066 0.00000
30 0.8416 0.00000
31 1.0259 0.00000
32 1.1971 0.00000
33 1.2513 0.00000
34 1.4582 0.00000
35 1.5402 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1851 2.00000
2 -23.9804 2.00000
3 -23.6631 2.00000
4 -23.3448 2.00000
5 -14.1078 2.00000
6 -13.4151 2.00000
7 -12.6420 2.00000
8 -11.6061 2.00000
9 -10.6019 2.00000
10 -9.7258 2.00000
11 -9.4627 2.00000
12 -9.2479 2.00000
13 -9.0265 2.00000
14 -8.5920 2.00000
15 -8.4661 2.00000
16 -8.2273 2.00000
17 -7.9385 2.00000
18 -7.7657 2.00000
19 -7.1272 2.00000
20 -6.9112 2.00000
21 -6.7544 2.00000
22 -6.5623 2.00000
23 -6.3177 2.00186
24 -6.2041 2.01699
25 -5.9632 1.96741
26 0.0333 0.00000
27 0.1263 0.00000
28 0.5017 0.00000
29 0.6853 0.00000
30 0.8260 0.00000
31 1.0055 0.00000
32 1.1064 0.00000
33 1.2883 0.00000
34 1.4482 0.00000
35 1.7350 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1849 2.00000
2 -23.9805 2.00000
3 -23.6630 2.00000
4 -23.3448 2.00000
5 -14.1082 2.00000
6 -13.4154 2.00000
7 -12.6409 2.00000
8 -11.6059 2.00000
9 -10.6035 2.00000
10 -9.7247 2.00000
11 -9.4644 2.00000
12 -9.2474 2.00000
13 -9.0266 2.00000
14 -8.5933 2.00000
15 -8.4625 2.00000
16 -8.2250 2.00000
17 -7.9357 2.00000
18 -7.7663 2.00000
19 -7.1306 2.00000
20 -6.9111 2.00000
21 -6.7505 2.00000
22 -6.5642 2.00000
23 -6.3234 2.00163
24 -6.1988 2.01848
25 -5.9730 1.99245
26 0.0144 0.00000
27 0.2370 0.00000
28 0.6054 0.00000
29 0.6605 0.00000
30 0.8027 0.00000
31 0.9777 0.00000
32 1.1876 0.00000
33 1.2585 0.00000
34 1.3943 0.00000
35 1.5549 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1847 2.00000
2 -23.9801 2.00000
3 -23.6626 2.00000
4 -23.3443 2.00000
5 -14.1076 2.00000
6 -13.4150 2.00000
7 -12.6417 2.00000
8 -11.6055 2.00000
9 -10.6009 2.00000
10 -9.7248 2.00000
11 -9.4644 2.00000
12 -9.2476 2.00000
13 -9.0255 2.00000
14 -8.5914 2.00000
15 -8.4654 2.00000
16 -8.2261 2.00000
17 -7.9386 2.00000
18 -7.7652 2.00000
19 -7.1286 2.00000
20 -6.9114 2.00000
21 -6.7536 2.00000
22 -6.5623 2.00000
23 -6.3183 2.00183
24 -6.1977 2.01879
25 -5.9670 1.97776
26 0.0535 0.00000
27 0.1874 0.00000
28 0.5727 0.00000
29 0.6529 0.00000
30 0.9399 0.00000
31 1.0844 0.00000
32 1.1427 0.00000
33 1.2786 0.00000
34 1.4214 0.00000
35 1.5337 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.764 -0.040 -0.019 0.002 0.051 0.024 -0.003
-16.764 20.570 0.052 0.024 -0.003 -0.065 -0.030 0.004
-0.040 0.052 -10.248 0.014 -0.038 12.659 -0.019 0.050
-0.019 0.024 0.014 -10.255 0.064 -0.019 12.669 -0.085
0.002 -0.003 -0.038 0.064 -10.347 0.050 -0.085 12.791
0.051 -0.065 12.659 -0.019 0.050 -15.556 0.026 -0.068
0.024 -0.030 -0.019 12.669 -0.085 0.026 -15.569 0.115
-0.003 0.004 0.050 -0.085 12.791 -0.068 0.115 -15.734
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.141 0.065 -0.007 0.057 0.026 -0.003
0.575 0.140 0.131 0.061 -0.008 0.026 0.012 -0.001
0.141 0.131 2.265 -0.027 0.076 0.277 -0.019 0.052
0.065 0.061 -0.027 2.294 -0.128 -0.019 0.290 -0.088
-0.007 -0.008 0.076 -0.128 2.464 0.052 -0.088 0.413
0.057 0.026 0.277 -0.019 0.052 0.038 -0.006 0.015
0.026 0.012 -0.019 0.290 -0.088 -0.006 0.042 -0.025
-0.003 -0.001 0.052 -0.088 0.413 0.015 -0.025 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -0.26597 900.22666 -58.00211 -55.35733 -54.01279 -601.06000
Hartree 725.51916 1344.88344 740.74843 -54.53731 -26.24308 -425.17757
E(xc) -204.02731 -203.48251 -204.33198 0.04661 -0.06059 -0.38429
Local -1299.24031 -2802.62218 -1277.18935 115.82452 76.06964 1009.76914
n-local 17.24337 16.40705 15.95959 0.57530 -0.60736 -0.22443
augment 6.85374 6.71240 8.16937 -0.49116 0.30992 0.70177
Kinetic 742.82668 727.02679 763.92708 -6.36490 4.69484 16.49793
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5575792 -3.3152993 -3.1859144 -0.3042596 0.1505841 0.1225499
in kB -5.6998728 -5.3116973 -5.1043999 -0.4874778 0.2412625 0.1963466
external PRESSURE = -5.3719900 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
-----------------------------------------------------------------------------------------------
-.290E+02 0.173E+03 0.565E+02 0.300E+02 -.189E+03 -.643E+02 -.104E+01 0.166E+02 0.778E+01 -.171E-03 -.918E-04 0.499E-03
-.553E+02 -.372E+02 0.140E+03 0.508E+02 0.320E+02 -.157E+03 0.448E+01 0.508E+01 0.165E+02 0.301E-03 0.206E-03 0.178E-03
0.126E+02 0.516E+02 -.126E+03 0.702E+00 -.527E+02 0.135E+03 -.133E+02 0.104E+01 -.887E+01 0.211E-04 -.223E-03 0.192E-03
0.105E+03 -.164E+03 0.183E+02 -.138E+03 0.174E+03 -.305E+02 0.341E+02 -.957E+01 0.121E+02 -.693E-03 0.607E-03 0.202E-03
0.111E+03 0.133E+03 -.303E+00 -.114E+03 -.136E+03 0.333E-01 0.279E+01 0.219E+01 0.236E+00 -.242E-03 -.139E-03 0.412E-03
-.157E+03 0.647E+02 0.166E+02 0.161E+03 -.657E+02 -.159E+02 -.375E+01 0.109E+01 -.721E+00 0.532E-03 -.922E-03 0.563E-03
0.829E+02 -.265E+02 -.144E+03 -.841E+02 0.277E+02 0.147E+03 0.118E+01 -.123E+01 -.283E+01 -.116E-03 0.613E-03 -.195E-03
-.208E+02 -.145E+03 0.400E+02 0.199E+02 0.148E+03 -.401E+02 0.971E+00 -.295E+01 0.117E+00 -.137E-03 0.139E-02 0.336E-04
0.971E+01 0.435E+02 -.239E+02 -.977E+01 -.461E+02 0.255E+02 0.492E-01 0.269E+01 -.167E+01 -.497E-04 -.862E-04 0.702E-04
0.439E+02 0.129E+02 0.279E+02 -.463E+02 -.127E+02 -.299E+02 0.243E+01 -.187E+00 0.197E+01 -.534E-04 -.287E-04 0.666E-04
-.327E+02 0.292E+02 0.315E+02 0.343E+02 -.310E+02 -.338E+02 -.153E+01 0.179E+01 0.221E+01 0.720E-04 -.113E-03 -.463E-04
-.417E+02 -.144E+00 -.310E+02 0.436E+02 0.773E+00 0.335E+02 -.182E+01 -.638E+00 -.249E+01 0.709E-04 -.222E-04 0.110E-03
0.479E+02 0.252E+01 -.192E+02 -.509E+02 -.293E+01 0.196E+02 0.312E+01 0.443E+00 -.414E+00 -.427E-04 0.422E-04 0.279E-04
-.116E+02 -.113E+02 -.464E+02 0.132E+02 0.119E+02 0.492E+02 -.157E+01 -.527E+00 -.271E+01 -.186E-05 0.625E-04 0.453E-04
0.299E+02 -.232E+02 0.229E+02 -.330E+02 0.240E+02 -.238E+02 0.299E+01 -.692E+00 0.831E+00 -.164E-04 0.106E-03 -.442E-05
-.264E+02 -.269E+02 0.259E+02 0.284E+02 0.283E+02 -.277E+02 -.205E+01 -.140E+01 0.187E+01 0.166E-05 0.108E-03 -.517E-04
-.188E+02 -.285E+02 -.247E+02 0.193E+02 0.294E+02 0.274E+02 -.535E+00 -.956E+00 -.274E+01 -.272E-04 0.103E-03 0.568E-04
-.686E+02 -.568E+02 0.126E+02 0.753E+02 0.600E+02 -.143E+02 -.704E+01 -.339E+01 0.181E+01 -.491E-03 -.109E-03 0.152E-03
-----------------------------------------------------------------------------------------------
-.195E+02 -.936E+01 -.230E+02 -.114E-12 0.782E-13 0.266E-13 0.195E+02 0.936E+01 0.230E+02 -.104E-02 0.150E-02 0.231E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65572 2.51004 4.76539 -0.039938 0.008217 0.011690
5.55503 4.76444 3.55416 0.046695 -0.079688 0.052055
3.26567 3.78338 6.68846 -0.011948 -0.078168 -0.039252
2.67387 6.43222 6.28616 0.274543 0.134747 -0.103285
3.27272 2.51023 5.65358 -0.003040 -0.020590 -0.033820
5.97745 3.34792 4.27640 0.006118 0.114223 -0.036573
2.57178 5.14097 7.31131 0.004730 0.005943 -0.045181
5.36683 6.39568 3.65195 0.094008 -0.006065 0.001737
3.24835 1.24334 6.43872 -0.006777 0.066866 -0.021301
2.11058 2.60114 4.71978 0.039811 -0.003271 0.045126
6.68131 2.52269 3.26600 -0.001482 -0.037270 -0.009440
6.83717 3.65349 5.45402 0.007511 -0.008844 0.029204
1.11022 4.92632 7.50522 0.077495 0.028566 -0.010028
3.30382 5.39422 8.57869 -0.015655 0.044259 0.075029
3.97428 6.72988 3.26282 -0.069282 0.076128 -0.055033
6.35048 7.07189 2.75139 -0.068857 -0.032672 0.061250
5.59676 6.87354 5.06205 -0.019739 -0.036488 -0.057225
3.54881 6.82379 6.08448 -0.314194 -0.175893 0.135046
-----------------------------------------------------------------------------------
total drift: 0.013287 0.002547 0.007658
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4301925842 eV
energy without entropy= -90.4475592668 energy(sigma->0) = -90.43598148
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.976 0.005 4.216
2 1.233 2.974 0.005 4.213
3 1.235 2.976 0.005 4.216
4 1.245 2.941 0.010 4.196
5 0.670 0.954 0.306 1.930
6 0.671 0.957 0.308 1.935
7 0.674 0.960 0.300 1.934
8 0.687 0.977 0.205 1.868
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.152
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.151 0.006 0.000 0.157
--------------------------------------------------
tot 9.16 15.73 1.14 26.03
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.646
User time (sec): 161.790
System time (sec): 0.856
Elapsed time (sec): 162.835
Maximum memory used (kb): 891804.
Average memory used (kb): N/A
Minor page faults: 158033
Major page faults: 0
Voluntary context switches: 2451