./iterations/neb0_image01_iter90_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 00:40:28
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.242 0.473- 6 1.64 5 1.64
2 0.552 0.476 0.367- 6 1.64 8 1.64
3 0.332 0.380 0.659- 5 1.64 7 1.64
4 0.269 0.645 0.620- 18 0.96 7 1.66
5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.263 0.515 0.724- 13 1.48 14 1.49 3 1.64 4 1.66
8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.320 0.126 0.643- 5 1.49
10 0.213 0.260 0.466- 5 1.49
11 0.671 0.256 0.325- 6 1.48
12 0.683 0.356 0.550- 6 1.49
13 0.119 0.489 0.747- 7 1.48
14 0.339 0.547 0.847- 7 1.49
15 0.389 0.671 0.344- 8 1.49
16 0.621 0.704 0.273- 8 1.49
17 0.565 0.690 0.510- 8 1.50
18 0.350 0.697 0.619- 4 0.96
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)
0.467589200 0.242091260 0.473309900
0.551802700 0.475522930 0.366606600
0.331602490 0.379985040 0.659388340
0.269207550 0.644708270 0.620412930
0.328187060 0.249372440 0.560019870
0.598290740 0.331845090 0.430176650
0.262896040 0.514860190 0.723501420
0.531133400 0.638395630 0.373053420
0.319885290 0.126017720 0.642792880
0.213395860 0.259558680 0.465569950
0.671247070 0.256362290 0.325329070
0.682632200 0.356313590 0.550464660
0.118632420 0.489188180 0.747435140
0.339151800 0.546775340 0.847077350
0.388849090 0.670836830 0.343634940
0.620606610 0.703511950 0.273379030
0.565176910 0.690017960 0.509770690
0.349799730 0.697154560 0.619135150
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)
0.46758920 0.24209126 0.47330990
0.55180270 0.47552293 0.36660660
0.33160249 0.37998504 0.65938834
0.26920755 0.64470827 0.62041293
0.32818706 0.24937244 0.56001987
0.59829074 0.33184509 0.43017665
0.26289604 0.51486019 0.72350142
0.53113340 0.63839563 0.37305342
0.31988529 0.12601772 0.64279288
0.21339586 0.25955868 0.46556995
0.67124707 0.25636229 0.32532907
0.68263220 0.35631359 0.55046466
0.11863242 0.48918818 0.74743514
0.33915180 0.54677534 0.84707735
0.38884909 0.67083683 0.34363494
0.62060661 0.70351195 0.27337903
0.56517691 0.69001796 0.50977069
0.34979973 0.69715456 0.61913515
position of ions in cartesian coordinates (Angst):
4.67589200 2.42091260 4.73309900
5.51802700 4.75522930 3.66606600
3.31602490 3.79985040 6.59388340
2.69207550 6.44708270 6.20412930
3.28187060 2.49372440 5.60019870
5.98290740 3.31845090 4.30176650
2.62896040 5.14860190 7.23501420
5.31133400 6.38395630 3.73053420
3.19885290 1.26017720 6.42792880
2.13395860 2.59558680 4.65569950
6.71247070 2.56362290 3.25329070
6.82632200 3.56313590 5.50464660
1.18632420 4.89188180 7.47435140
3.39151800 5.46775340 8.47077350
3.88849090 6.70836830 3.43634940
6.20606610 7.03511950 2.73379030
5.65176910 6.90017960 5.09770690
3.49799730 6.97154560 6.19135150
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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 1343
Maximum index for augmentation-charges 4065 (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) : 0.3667721E+03 (-0.1430008E+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 = 873.48686732
-Hartree energ DENC = -2667.55554441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89267805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00637666
eigenvalues EBANDS = -271.77038047
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.77206183 eV
energy without entropy = 366.77843849 energy(sigma->0) = 366.77418739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633208E+03 (-0.3499430E+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 = 873.48686732
-Hartree energ DENC = -2667.55554441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89267805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00256082
eigenvalues EBANDS = -635.10016167
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.45121811 eV
energy without entropy = 3.44865729 energy(sigma->0) = 3.45036450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9920571E+02 (-0.9886516E+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 = 873.48686732
-Hartree energ DENC = -2667.55554441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89267805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02000695
eigenvalues EBANDS = -734.32331602
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.75449011 eV
energy without entropy = -95.77449706 energy(sigma->0) = -95.76115910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) :-0.4463266E+01 (-0.4454099E+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 = 873.48686732
-Hartree energ DENC = -2667.55554441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89267805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02584101
eigenvalues EBANDS = -738.79241636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21775639 eV
energy without entropy = -100.24359740 energy(sigma->0) = -100.22637006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8808111E-01 (-0.8802869E-01)
number of electron 50.0000104 magnetization
augmentation part 2.6739234 magnetization
Broyden mixing:
rms(total) = 0.22230E+01 rms(broyden)= 0.22220E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2667.55554441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89267805
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02540191
eigenvalues EBANDS = -738.88005837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30583750 eV
energy without entropy = -100.33123941 energy(sigma->0) = -100.31430481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8628399E+01 (-0.3118998E+01)
number of electron 50.0000090 magnetization
augmentation part 2.1102257 magnetization
Broyden mixing:
rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01
rms(prec ) = 0.13016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
1.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2770.59862146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66020782
PAW double counting = 3104.89825955 -3043.31414745
entropy T*S EENTRO = 0.01814291
eigenvalues EBANDS = -632.46329795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67743806 eV
energy without entropy = -91.69558097 energy(sigma->0) = -91.68348570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8117810E+00 (-0.1824816E+00)
number of electron 50.0000089 magnetization
augmentation part 2.0237432 magnetization
Broyden mixing:
rms(total) = 0.48416E+00 rms(broyden)= 0.48409E+00
rms(prec ) = 0.59027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
1.1379 1.3870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2796.75447890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74698756
PAW double counting = 4728.21779747 -4666.74417349
entropy T*S EENTRO = 0.01674810
eigenvalues EBANDS = -607.47055633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.86565707 eV
energy without entropy = -90.88240517 energy(sigma->0) = -90.87123977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3805220E+00 (-0.5544143E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0466670 magnetization
Broyden mixing:
rms(total) = 0.16798E+00 rms(broyden)= 0.16797E+00
rms(prec ) = 0.22842E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4694
2.2063 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2811.79795720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.98933525
PAW double counting = 5444.44503987 -5382.97464456
entropy T*S EENTRO = 0.01607980
eigenvalues EBANDS = -593.28500675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48513509 eV
energy without entropy = -90.50121488 energy(sigma->0) = -90.49049502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8533086E-01 (-0.1361946E-01)
number of electron 50.0000089 magnetization
augmentation part 2.0499549 magnetization
Broyden mixing:
rms(total) = 0.42707E-01 rms(broyden)= 0.42684E-01
rms(prec ) = 0.84849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5230
2.3756 1.1072 1.1072 1.5018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2827.85257153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02272614
PAW double counting = 5753.49784860 -5692.08359429
entropy T*S EENTRO = 0.01578443
eigenvalues EBANDS = -578.12201610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39980423 eV
energy without entropy = -90.41558865 energy(sigma->0) = -90.40506570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5420775E-02 (-0.4638190E-02)
number of electron 50.0000089 magnetization
augmentation part 2.0389531 magnetization
Broyden mixing:
rms(total) = 0.31747E-01 rms(broyden)= 0.31734E-01
rms(prec ) = 0.53806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5518
2.2980 2.2980 0.9178 1.1227 1.1227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2836.64730930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39126533
PAW double counting = 5787.90599870 -5726.50617716
entropy T*S EENTRO = 0.01551414
eigenvalues EBANDS = -569.67569367
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39438345 eV
energy without entropy = -90.40989759 energy(sigma->0) = -90.39955483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3958611E-02 (-0.7004236E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0414640 magnetization
Broyden mixing:
rms(total) = 0.13526E-01 rms(broyden)= 0.13524E-01
rms(prec ) = 0.31801E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5565
2.6935 1.9221 1.0198 1.2213 1.2411 1.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2837.62696145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33873178
PAW double counting = 5734.32788440 -5672.89434335
entropy T*S EENTRO = 0.01538792
eigenvalues EBANDS = -568.68105988
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39834206 eV
energy without entropy = -90.41372999 energy(sigma->0) = -90.40347137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3550650E-02 (-0.6772851E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0456593 magnetization
Broyden mixing:
rms(total) = 0.12802E-01 rms(broyden)= 0.12792E-01
rms(prec ) = 0.22784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5214
2.6959 2.5425 0.9501 1.1285 1.1285 1.1022 1.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2840.07350114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41190872
PAW double counting = 5733.62929041 -5672.18327902
entropy T*S EENTRO = 0.01527366
eigenvalues EBANDS = -566.32360386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40189271 eV
energy without entropy = -90.41716637 energy(sigma->0) = -90.40698393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.2632700E-02 (-0.1435461E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0445040 magnetization
Broyden mixing:
rms(total) = 0.75761E-02 rms(broyden)= 0.75750E-02
rms(prec ) = 0.14570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6646
3.3863 2.5241 2.0963 0.9328 1.0922 1.0922 1.0966 1.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2840.90914234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39725542
PAW double counting = 5715.06795781 -5653.61943619
entropy T*S EENTRO = 0.01527759
eigenvalues EBANDS = -565.47845621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40452541 eV
energy without entropy = -90.41980300 energy(sigma->0) = -90.40961794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3002585E-02 (-0.1424975E-03)
number of electron 50.0000089 magnetization
augmentation part 2.0430206 magnetization
Broyden mixing:
rms(total) = 0.60080E-02 rms(broyden)= 0.60046E-02
rms(prec ) = 0.93391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
4.3950 2.4274 2.4274 1.1447 1.1447 1.0637 0.8897 0.9902 0.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.37175018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43365958
PAW double counting = 5725.75365869 -5664.30617365
entropy T*S EENTRO = 0.01522691
eigenvalues EBANDS = -564.05416786
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40752800 eV
energy without entropy = -90.42275490 energy(sigma->0) = -90.41260363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2021329E-02 (-0.3804766E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0419955 magnetization
Broyden mixing:
rms(total) = 0.46422E-02 rms(broyden)= 0.46410E-02
rms(prec ) = 0.67615E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7690
5.1166 2.6675 2.3353 1.0788 1.0788 1.3928 1.0747 1.0747 0.9355 0.9355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.87908739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44736093
PAW double counting = 5730.24720995 -5668.80257415
entropy T*S EENTRO = 0.01519258
eigenvalues EBANDS = -563.55966977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40954933 eV
energy without entropy = -90.42474191 energy(sigma->0) = -90.41461352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1351628E-02 (-0.8301876E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0440024 magnetization
Broyden mixing:
rms(total) = 0.37562E-02 rms(broyden)= 0.37517E-02
rms(prec ) = 0.51824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8746
5.8671 3.0559 2.6361 1.7720 1.0210 1.0210 1.1508 1.1508 1.1353 0.9573
0.8533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.78953622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43207343
PAW double counting = 5724.05885869 -5662.60958553
entropy T*S EENTRO = 0.01518190
eigenvalues EBANDS = -563.63991175
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41090095 eV
energy without entropy = -90.42608286 energy(sigma->0) = -90.41596159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 837
total energy-change (2. order) :-0.8300479E-03 (-0.1941744E-04)
number of electron 50.0000089 magnetization
augmentation part 2.0438821 magnetization
Broyden mixing:
rms(total) = 0.22172E-02 rms(broyden)= 0.22166E-02
rms(prec ) = 0.27933E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8295
6.3645 3.0499 2.5062 2.0177 0.9960 0.9960 1.1357 1.1357 0.9659 0.9659
0.9773 0.8434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.87413235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43259838
PAW double counting = 5726.56578324 -5665.11715198
entropy T*S EENTRO = 0.01519356
eigenvalues EBANDS = -563.55604036
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41173100 eV
energy without entropy = -90.42692456 energy(sigma->0) = -90.41679552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1277082E-03 (-0.3927558E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0438430 magnetization
Broyden mixing:
rms(total) = 0.14774E-02 rms(broyden)= 0.14771E-02
rms(prec ) = 0.19307E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8847
6.5306 3.1763 2.4610 2.4610 1.5928 1.0175 1.0175 1.1631 1.1631 1.0809
1.0809 0.8785 0.8785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.83275540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42999176
PAW double counting = 5726.00933753 -5664.56036319
entropy T*S EENTRO = 0.01518986
eigenvalues EBANDS = -563.59527779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41185871 eV
energy without entropy = -90.42704857 energy(sigma->0) = -90.41692200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.2616003E-03 (-0.6647717E-05)
number of electron 50.0000089 magnetization
augmentation part 2.0433399 magnetization
Broyden mixing:
rms(total) = 0.60716E-03 rms(broyden)= 0.60603E-03
rms(prec ) = 0.81349E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
7.2638 3.9967 2.6337 2.3257 1.6369 0.9906 0.9906 1.1079 1.1079 1.0752
1.0752 0.9404 0.8605 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.84805895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43123992
PAW double counting = 5728.27569635 -5666.82723574
entropy T*S EENTRO = 0.01518449
eigenvalues EBANDS = -563.58096490
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41212031 eV
energy without entropy = -90.42730481 energy(sigma->0) = -90.41718181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2880683E-04 (-0.5525176E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0433227 magnetization
Broyden mixing:
rms(total) = 0.58892E-03 rms(broyden)= 0.58881E-03
rms(prec ) = 0.74182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9063
7.3915 4.0528 2.6728 2.1846 1.9512 1.0461 1.0461 1.1080 1.1080 1.1602
1.1602 0.9626 0.9626 0.9454 0.8430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.84042307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43081381
PAW double counting = 5728.19710256 -5666.74864883
entropy T*S EENTRO = 0.01518542
eigenvalues EBANDS = -563.58819754
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41214912 eV
energy without entropy = -90.42733454 energy(sigma->0) = -90.41721092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.3801481E-04 (-0.7142623E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0433532 magnetization
Broyden mixing:
rms(total) = 0.46462E-03 rms(broyden)= 0.46443E-03
rms(prec ) = 0.58327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9645
7.7009 4.6267 2.7985 2.6318 2.0907 1.0254 1.0254 1.1509 1.1509 1.3606
1.1499 1.1499 0.9185 0.9185 0.8666 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.84137492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43121486
PAW double counting = 5727.66612184 -5666.21783390
entropy T*S EENTRO = 0.01518803
eigenvalues EBANDS = -563.58752157
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41218713 eV
energy without entropy = -90.42737517 energy(sigma->0) = -90.41724981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.2125592E-04 (-0.3736696E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0433749 magnetization
Broyden mixing:
rms(total) = 0.35195E-03 rms(broyden)= 0.35191E-03
rms(prec ) = 0.44244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9075
7.7681 4.6127 2.7367 2.7367 2.1480 1.6635 1.0080 1.0080 1.0986 1.0986
1.0984 1.0984 0.9018 0.9018 0.8827 0.8327 0.8327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.82903900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43061477
PAW double counting = 5727.04199752 -5665.59366524
entropy T*S EENTRO = 0.01518787
eigenvalues EBANDS = -563.59932283
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41220839 eV
energy without entropy = -90.42739626 energy(sigma->0) = -90.41727101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2538596E-05 (-0.2664012E-06)
number of electron 50.0000089 magnetization
augmentation part 2.0433749 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 873.48686732
-Hartree energ DENC = -2842.82298561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43022583
PAW double counting = 5726.83919761 -5665.39075204
entropy T*S EENTRO = 0.01518600
eigenvalues EBANDS = -563.60510122
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41221093 eV
energy without entropy = -90.42739692 energy(sigma->0) = -90.41727293
--------------------------------------------------------------------------------------------------------
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 -79.6568 2 -79.7068 3 -79.6961 4 -79.6109 5 -93.1238
6 -93.0943 7 -93.0064 8 -92.8153 9 -39.6581 10 -39.6428
11 -39.6506 12 -39.6230 13 -39.6775 14 -39.6396 15 -39.7035
16 -39.7530 17 -39.8491 18 -44.0385
E-fermi : -5.7861 XC(G=0): -2.6511 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2268 2.00000
2 -24.0214 2.00000
3 -23.6859 2.00000
4 -23.3487 2.00000
5 -14.0793 2.00000
6 -13.4511 2.00000
7 -12.5911 2.00000
8 -11.5773 2.00000
9 -10.5576 2.00000
10 -9.7896 2.00000
11 -9.4517 2.00000
12 -9.3315 2.00000
13 -8.9968 2.00000
14 -8.6267 2.00000
15 -8.4723 2.00000
16 -8.2115 2.00000
17 -7.8928 2.00000
18 -7.7081 2.00000
19 -7.0993 2.00000
20 -6.9356 2.00000
21 -6.6910 2.00000
22 -6.5514 2.00000
23 -6.3311 2.00080
24 -6.2126 2.01018
25 -5.9507 1.99142
26 0.0131 0.00000
27 0.0371 0.00000
28 0.5589 0.00000
29 0.6452 0.00000
30 0.7159 0.00000
31 1.1329 0.00000
32 1.3887 0.00000
33 1.5234 0.00000
34 1.6312 0.00000
35 1.6901 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0220 2.00000
3 -23.6863 2.00000
4 -23.3492 2.00000
5 -14.0795 2.00000
6 -13.4513 2.00000
7 -12.5915 2.00000
8 -11.5777 2.00000
9 -10.5571 2.00000
10 -9.7896 2.00000
11 -9.4538 2.00000
12 -9.3322 2.00000
13 -8.9967 2.00000
14 -8.6272 2.00000
15 -8.4721 2.00000
16 -8.2115 2.00000
17 -7.8939 2.00000
18 -7.7086 2.00000
19 -7.1019 2.00000
20 -6.9371 2.00000
21 -6.6918 2.00000
22 -6.5523 2.00000
23 -6.3332 2.00076
24 -6.2086 2.01092
25 -5.9544 1.99999
26 0.0432 0.00000
27 0.1524 0.00000
28 0.5599 0.00000
29 0.6720 0.00000
30 0.7620 0.00000
31 0.9403 0.00000
32 1.2822 0.00000
33 1.4532 0.00000
34 1.6615 0.00000
35 1.6986 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0220 2.00000
3 -23.6862 2.00000
4 -23.3492 2.00000
5 -14.0791 2.00000
6 -13.4511 2.00000
7 -12.5930 2.00000
8 -11.5780 2.00000
9 -10.5550 2.00000
10 -9.7899 2.00000
11 -9.4518 2.00000
12 -9.3342 2.00000
13 -8.9965 2.00000
14 -8.6260 2.00000
15 -8.4764 2.00000
16 -8.2134 2.00000
17 -7.8960 2.00000
18 -7.7081 2.00000
19 -7.0981 2.00000
20 -6.9374 2.00000
21 -6.6906 2.00000
22 -6.5545 2.00000
23 -6.3288 2.00085
24 -6.2131 2.01009
25 -5.9450 1.97731
26 0.0255 0.00000
27 0.0512 0.00000
28 0.5056 0.00000
29 0.6641 0.00000
30 0.9497 0.00000
31 0.9828 0.00000
32 1.1151 0.00000
33 1.5053 0.00000
34 1.5740 0.00000
35 1.7081 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0220 2.00000
3 -23.6863 2.00000
4 -23.3491 2.00000
5 -14.0796 2.00000
6 -13.4511 2.00000
7 -12.5915 2.00000
8 -11.5781 2.00000
9 -10.5573 2.00000
10 -9.7903 2.00000
11 -9.4533 2.00000
12 -9.3319 2.00000
13 -8.9963 2.00000
14 -8.6263 2.00000
15 -8.4727 2.00000
16 -8.2126 2.00000
17 -7.8938 2.00000
18 -7.7089 2.00000
19 -7.1010 2.00000
20 -6.9341 2.00000
21 -6.6914 2.00000
22 -6.5524 2.00000
23 -6.3333 2.00076
24 -6.2134 2.01002
25 -5.9518 1.99408
26 0.0439 0.00000
27 0.1570 0.00000
28 0.4749 0.00000
29 0.6957 0.00000
30 0.7683 0.00000
31 1.0142 0.00000
32 1.2360 0.00000
33 1.4186 0.00000
34 1.6031 0.00000
35 1.7179 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2274 2.00000
2 -24.0220 2.00000
3 -23.6863 2.00000
4 -23.3490 2.00000
5 -14.0791 2.00000
6 -13.4511 2.00000
7 -12.5931 2.00000
8 -11.5777 2.00000
9 -10.5543 2.00000
10 -9.7894 2.00000
11 -9.4535 2.00000
12 -9.3345 2.00000
13 -8.9959 2.00000
14 -8.6258 2.00000
15 -8.4759 2.00000
16 -8.2127 2.00000
17 -7.8965 2.00000
18 -7.7079 2.00000
19 -7.1002 2.00000
20 -6.9381 2.00000
21 -6.6903 2.00000
22 -6.5548 2.00000
23 -6.3302 2.00082
24 -6.2081 2.01102
25 -5.9481 1.98527
26 0.0457 0.00000
27 0.1349 0.00000
28 0.5862 0.00000
29 0.7057 0.00000
30 0.8346 0.00000
31 1.0347 0.00000
32 1.2020 0.00000
33 1.2993 0.00000
34 1.5380 0.00000
35 1.5685 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2273 2.00000
2 -24.0219 2.00000
3 -23.6863 2.00000
4 -23.3493 2.00000
5 -14.0792 2.00000
6 -13.4508 2.00000
7 -12.5932 2.00000
8 -11.5781 2.00000
9 -10.5545 2.00000
10 -9.7903 2.00000
11 -9.4529 2.00000
12 -9.3342 2.00000
13 -8.9954 2.00000
14 -8.6249 2.00000
15 -8.4764 2.00000
16 -8.2139 2.00000
17 -7.8965 2.00000
18 -7.7083 2.00000
19 -7.0990 2.00000
20 -6.9352 2.00000
21 -6.6901 2.00000
22 -6.5549 2.00000
23 -6.3302 2.00082
24 -6.2130 2.01010
25 -5.9448 1.97694
26 0.0937 0.00000
27 0.1035 0.00000
28 0.5008 0.00000
29 0.6991 0.00000
30 0.8227 0.00000
31 1.0232 0.00000
32 1.1541 0.00000
33 1.3783 0.00000
34 1.4918 0.00000
35 1.7339 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2272 2.00000
2 -24.0220 2.00000
3 -23.6862 2.00000
4 -23.3492 2.00000
5 -14.0796 2.00000
6 -13.4511 2.00000
7 -12.5917 2.00000
8 -11.5778 2.00000
9 -10.5566 2.00000
10 -9.7898 2.00000
11 -9.4548 2.00000
12 -9.3322 2.00000
13 -8.9958 2.00000
14 -8.6261 2.00000
15 -8.4722 2.00000
16 -8.2120 2.00000
17 -7.8944 2.00000
18 -7.7088 2.00000
19 -7.1030 2.00000
20 -6.9350 2.00000
21 -6.6910 2.00000
22 -6.5529 2.00000
23 -6.3347 2.00073
24 -6.2085 2.01094
25 -5.9546 2.00039
26 0.0559 0.00000
27 0.2520 0.00000
28 0.6043 0.00000
29 0.6685 0.00000
30 0.8271 0.00000
31 0.9758 0.00000
32 1.1958 0.00000
33 1.2966 0.00000
34 1.4396 0.00000
35 1.5850 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2269 2.00000
2 -24.0216 2.00000
3 -23.6859 2.00000
4 -23.3488 2.00000
5 -14.0790 2.00000
6 -13.4507 2.00000
7 -12.5929 2.00000
8 -11.5776 2.00000
9 -10.5536 2.00000
10 -9.7894 2.00000
11 -9.4542 2.00000
12 -9.3342 2.00000
13 -8.9945 2.00000
14 -8.6243 2.00000
15 -8.4754 2.00000
16 -8.2129 2.00000
17 -7.8966 2.00000
18 -7.7076 2.00000
19 -7.1005 2.00000
20 -6.9354 2.00000
21 -6.6892 2.00000
22 -6.5550 2.00000
23 -6.3310 2.00080
24 -6.2075 2.01113
25 -5.9476 1.98386
26 0.0951 0.00000
27 0.1907 0.00000
28 0.5784 0.00000
29 0.6414 0.00000
30 0.9333 0.00000
31 1.1103 0.00000
32 1.1694 0.00000
33 1.3065 0.00000
34 1.4941 0.00000
35 1.5668 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
13.674 -16.754 -0.046 -0.021 0.004 0.058 0.026 -0.005
-16.754 20.557 0.058 0.027 -0.006 -0.074 -0.034 0.007
-0.046 0.058 -10.244 0.011 -0.036 12.653 -0.015 0.049
-0.021 0.027 0.011 -10.245 0.060 -0.015 12.654 -0.081
0.004 -0.006 -0.036 0.060 -10.339 0.049 -0.081 12.781
0.058 -0.074 12.653 -0.015 0.049 -15.548 0.020 -0.065
0.026 -0.034 -0.015 12.654 -0.081 0.020 -15.549 0.109
-0.005 0.007 0.049 -0.081 12.781 -0.065 0.109 -15.720
total augmentation occupancy for first ion, spin component: 1
3.009 0.572 0.160 0.072 -0.014 0.065 0.029 -0.006
0.572 0.140 0.149 0.068 -0.014 0.030 0.013 -0.003
0.160 0.149 2.270 -0.022 0.072 0.282 -0.015 0.050
0.072 0.068 -0.022 2.287 -0.120 -0.015 0.285 -0.083
-0.014 -0.014 0.072 -0.120 2.460 0.050 -0.083 0.412
0.065 0.030 0.282 -0.015 0.050 0.039 -0.004 0.014
0.029 0.013 -0.015 0.285 -0.083 -0.004 0.041 -0.023
-0.006 -0.003 0.050 -0.083 0.412 0.014 -0.023 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 7.18601 985.66460 -119.36581 -57.79051 -30.61022 -583.79779
Hartree 737.39632 1406.29165 699.15150 -59.67860 -15.85577 -425.22624
E(xc) -204.19893 -203.52084 -204.50389 0.07025 -0.01548 -0.29039
Local -1320.46799 -2944.50467 -1176.98275 125.74366 44.94116 997.91364
n-local 17.13194 16.39713 15.79964 0.54587 -0.46140 -0.29625
augment 6.97998 6.45715 8.32035 -0.64088 0.15741 0.40701
Kinetic 745.81723 722.74091 767.15273 -8.09206 1.90411 11.15105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6223998 -2.9410129 -2.8951720 0.1577258 0.0598030 -0.1389656
in kB -4.2015495 -4.7120242 -4.6385790 0.2527047 0.0958150 -0.2226475
external PRESSURE = -4.5173842 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
-----------------------------------------------------------------------------------------------
-.319E+02 0.185E+03 0.614E+02 0.337E+02 -.203E+03 -.699E+02 -.179E+01 0.187E+02 0.854E+01 -.101E-03 -.312E-03 0.194E-03
-.584E+02 -.427E+02 0.135E+03 0.533E+02 0.383E+02 -.149E+03 0.506E+01 0.430E+01 0.143E+02 0.453E-03 0.289E-03 -.730E-04
0.133E+02 0.476E+02 -.125E+03 0.696E+00 -.482E+02 0.133E+03 -.140E+02 0.595E+00 -.740E+01 -.592E-03 -.340E-03 0.572E-04
0.112E+03 -.155E+03 0.250E+02 -.145E+03 0.158E+03 -.442E+02 0.330E+02 -.347E+01 0.193E+02 -.717E-03 0.769E-03 0.248E-03
0.117E+03 0.132E+03 -.175E+01 -.119E+03 -.134E+03 0.144E+01 0.274E+01 0.216E+01 0.301E+00 -.693E-03 -.908E-03 -.677E-04
-.162E+03 0.639E+02 0.189E+02 0.166E+03 -.648E+02 -.182E+02 -.360E+01 0.939E+00 -.661E+00 0.668E-03 -.136E-03 0.387E-04
0.811E+02 -.261E+02 -.146E+03 -.824E+02 0.275E+02 0.149E+03 0.133E+01 -.121E+01 -.312E+01 -.542E-03 0.125E-02 0.117E-03
-.212E+02 -.145E+03 0.440E+02 0.205E+02 0.148E+03 -.441E+02 0.691E+00 -.326E+01 0.145E+00 -.638E-04 0.600E-03 -.182E-04
0.117E+02 0.427E+02 -.252E+02 -.119E+02 -.453E+02 0.270E+02 0.176E+00 0.263E+01 -.177E+01 -.774E-04 -.101E-03 0.179E-04
0.442E+02 0.126E+02 0.285E+02 -.466E+02 -.124E+02 -.305E+02 0.242E+01 -.210E+00 0.201E+01 -.502E-04 -.717E-04 0.556E-04
-.337E+02 0.271E+02 0.329E+02 0.352E+02 -.287E+02 -.351E+02 -.158E+01 0.163E+01 0.228E+01 0.541E-04 -.564E-04 -.235E-04
-.420E+02 0.133E+01 -.317E+02 0.438E+02 -.804E+00 0.342E+02 -.178E+01 -.506E+00 -.255E+01 0.799E-04 -.183E-04 0.378E-04
0.478E+02 0.342E+01 -.208E+02 -.509E+02 -.394E+01 0.213E+02 0.312E+01 0.541E+00 -.520E+00 -.403E-04 0.412E-04 0.208E-04
-.128E+02 -.125E+02 -.466E+02 0.144E+02 0.131E+02 0.493E+02 -.162E+01 -.679E+00 -.263E+01 -.199E-04 0.847E-04 0.716E-04
0.300E+02 -.233E+02 0.231E+02 -.330E+02 0.240E+02 -.237E+02 0.303E+01 -.670E+00 0.606E+00 0.514E-04 0.631E-04 0.701E-05
-.246E+02 -.266E+02 0.288E+02 0.265E+02 0.280E+02 -.309E+02 -.188E+01 -.137E+01 0.210E+01 -.394E-04 0.486E-04 0.837E-05
-.214E+02 -.290E+02 -.244E+02 0.221E+02 0.300E+02 0.271E+02 -.743E+00 -.104E+01 -.271E+01 -.270E-04 0.657E-04 -.221E-04
-.658E+02 -.697E+02 -.395E+01 0.733E+02 0.748E+02 0.365E+01 -.707E+01 -.484E+01 0.285E+00 -.497E-03 -.185E-03 0.400E-04
-----------------------------------------------------------------------------------------------
-.175E+02 -.143E+02 -.285E+02 -.284E-13 -.426E-13 0.604E-13 0.175E+02 0.143E+02 0.285E+02 -.215E-02 0.108E-02 0.709E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67589 2.42091 4.73310 -0.009192 0.003791 -0.003711
5.51803 4.75523 3.66607 0.029362 -0.038622 -0.021906
3.31602 3.79985 6.59388 -0.005939 -0.025883 0.009258
2.69208 6.44708 6.20413 -0.460720 -0.408445 0.114028
3.28187 2.49372 5.60020 -0.000132 -0.023177 -0.012085
5.98291 3.31845 4.30177 -0.007469 0.020850 -0.002494
2.62896 5.14860 7.23501 0.037846 0.186022 -0.101785
5.31133 6.38396 3.73053 -0.028872 0.029632 -0.004335
3.19885 1.26018 6.42793 0.002460 0.008606 -0.006232
2.13396 2.59559 4.65570 0.000050 0.005575 0.012682
6.71247 2.56362 3.25329 -0.004909 -0.024828 -0.004958
6.82632 3.56314 5.50465 0.024035 0.016721 0.017418
1.18632 4.89188 7.47435 -0.011345 0.022784 -0.002803
3.39152 5.46775 8.47077 -0.007461 -0.043116 0.072694
3.88849 6.70837 3.43635 0.014922 0.016316 -0.036289
6.20607 7.03512 2.73379 0.022143 0.011049 -0.004504
5.65177 6.90018 5.09771 -0.005067 -0.006242 -0.003833
3.49800 6.97155 6.19135 0.410288 0.248968 -0.021143
-----------------------------------------------------------------------------------
total drift: -0.001893 0.022231 0.004148
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4122109268 eV
energy without entropy= -90.4273969235 energy(sigma->0) = -90.41727293
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.972 0.005 4.214
2 1.232 2.980 0.005 4.217
3 1.235 2.978 0.004 4.217
4 1.245 2.948 0.011 4.204
5 0.671 0.957 0.306 1.934
6 0.671 0.958 0.309 1.938
7 0.674 0.960 0.299 1.933
8 0.687 0.979 0.206 1.872
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 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 0.151
18 0.157 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 160.758
User time (sec): 159.974
System time (sec): 0.784
Elapsed time (sec): 160.940
Maximum memory used (kb): 891028.
Average memory used (kb): N/A
Minor page faults: 179645
Major page faults: 0
Voluntary context switches: 3552