./iterations/neb0_image01_iter295_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 10:16:15
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 0.461 0.260 0.481- 6 1.64 5 1.64
2 0.550 0.480 0.353- 6 1.64 8 1.64
3 0.322 0.365 0.688- 5 1.64 7 1.65
4 0.277 0.626 0.614- 18 0.97 7 1.65
5 0.327 0.247 0.575- 9 1.48 10 1.48 3 1.64 1 1.64
6 0.593 0.340 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.255 0.510 0.730- 13 1.48 14 1.48 3 1.65 4 1.65
8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64
9 0.335 0.116 0.646- 5 1.48
10 0.207 0.255 0.488- 5 1.48
11 0.660 0.253 0.328- 6 1.48
12 0.682 0.371 0.542- 6 1.49
13 0.108 0.492 0.740- 7 1.48
14 0.318 0.552 0.857- 7 1.48
15 0.411 0.688 0.302- 8 1.49
16 0.654 0.704 0.282- 8 1.49
17 0.550 0.691 0.501- 8 1.50
18 0.359 0.679 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.460591600 0.259531740 0.480910250
0.550210900 0.479833130 0.353113630
0.322382560 0.365321820 0.687752180
0.277357330 0.626237750 0.614379920
0.327381220 0.246555020 0.575317660
0.592614030 0.340027430 0.427312950
0.254869450 0.509660810 0.729505580
0.541120660 0.643963560 0.359037060
0.334720230 0.116112770 0.645522470
0.207446030 0.255175020 0.488196850
0.659654380 0.253344600 0.327885990
0.681641360 0.371383180 0.542202310
0.108277820 0.492288980 0.740277780
0.317897250 0.551511370 0.857178630
0.410981810 0.687818730 0.301785310
0.653540380 0.704069690 0.281979820
0.550124070 0.691043190 0.501089460
0.359274880 0.678638780 0.617610010
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)
0.46059160 0.25953174 0.48091025
0.55021090 0.47983313 0.35311363
0.32238256 0.36532182 0.68775218
0.27735733 0.62623775 0.61437992
0.32738122 0.24655502 0.57531766
0.59261403 0.34002743 0.42731295
0.25486945 0.50966081 0.72950558
0.54112066 0.64396356 0.35903706
0.33472023 0.11611277 0.64552247
0.20744603 0.25517502 0.48819685
0.65965438 0.25334460 0.32788599
0.68164136 0.37138318 0.54220231
0.10827782 0.49228898 0.74027778
0.31789725 0.55151137 0.85717863
0.41098181 0.68781873 0.30178531
0.65354038 0.70406969 0.28197982
0.55012407 0.69104319 0.50108946
0.35927488 0.67863878 0.61761001
position of ions in cartesian coordinates (Angst):
4.60591600 2.59531740 4.80910250
5.50210900 4.79833130 3.53113630
3.22382560 3.65321820 6.87752180
2.77357330 6.26237750 6.14379920
3.27381220 2.46555020 5.75317660
5.92614030 3.40027430 4.27312950
2.54869450 5.09660810 7.29505580
5.41120660 6.43963560 3.59037060
3.34720230 1.16112770 6.45522470
2.07446030 2.55175020 4.88196850
6.59654380 2.53344600 3.27885990
6.81641360 3.71383180 5.42202310
1.08277820 4.92288980 7.40277780
3.17897250 5.51511370 8.57178630
4.10981810 6.87818730 3.01785310
6.53540380 7.04069690 2.81979820
5.50124070 6.91043190 5.01089460
3.59274880 6.78638780 6.17610010
--------------------------------------------------------------------------------------------------------
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 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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 1355
Maximum index for augmentation-charges 4063 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3636484E+03 (-0.1433483E+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 = 852.65806272
-Hartree energ DENC = -2646.23610272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90361488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01121303
eigenvalues EBANDS = -275.41325123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.64835467 eV
energy without entropy = 363.63714164 energy(sigma->0) = 363.64461699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.3605015E+03 (-0.3482012E+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 = 852.65806272
-Hartree energ DENC = -2646.23610272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90361488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145708
eigenvalues EBANDS = -635.90502774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.14682221 eV
energy without entropy = 3.14536513 energy(sigma->0) = 3.14633652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9879273E+02 (-0.9845268E+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 = 852.65806272
-Hartree energ DENC = -2646.23610272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90361488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02134218
eigenvalues EBANDS = -734.71763971
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.64590466 eV
energy without entropy = -95.66724683 energy(sigma->0) = -95.65301871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4618566E+01 (-0.4605961E+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 = 852.65806272
-Hartree energ DENC = -2646.23610272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90361488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03128348
eigenvalues EBANDS = -739.34614712
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26447076 eV
energy without entropy = -100.29575424 energy(sigma->0) = -100.27489859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8852340E-01 (-0.8847868E-01)
number of electron 50.0000137 magnetization
augmentation part 2.6712578 magnetization
Broyden mixing:
rms(total) = 0.22292E+01 rms(broyden)= 0.22282E+01
rms(prec ) = 0.27389E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2646.23610272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.90361488
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03084224
eigenvalues EBANDS = -739.43422928
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35299417 eV
energy without entropy = -100.38383641 energy(sigma->0) = -100.36327491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8638212E+01 (-0.3086611E+01)
number of electron 50.0000120 magnetization
augmentation part 2.1097746 magnetization
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11736E+01
rms(prec ) = 0.13072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2749.35348692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.67741260
PAW double counting = 3115.95366735 -3054.37266898
entropy T*S EENTRO = 0.01907886
eigenvalues EBANDS = -632.93199937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71478255 eV
energy without entropy = -91.73386140 energy(sigma->0) = -91.72114217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8221278E+00 (-0.1851693E+00)
number of electron 50.0000118 magnetization
augmentation part 2.0222378 magnetization
Broyden mixing:
rms(total) = 0.48419E+00 rms(broyden)= 0.48412E+00
rms(prec ) = 0.59023E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2635
1.1401 1.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2775.80987835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.78575121
PAW double counting = 4762.13246070 -4700.66757012
entropy T*S EENTRO = 0.01826887
eigenvalues EBANDS = -607.64490093
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.89265471 eV
energy without entropy = -90.91092358 energy(sigma->0) = -90.89874433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3811939E+00 (-0.5596774E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0456614 magnetization
Broyden mixing:
rms(total) = 0.16822E+00 rms(broyden)= 0.16821E+00
rms(prec ) = 0.22849E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4700
2.2078 1.1011 1.1011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2790.77084361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.02490543
PAW double counting = 5482.18407511 -5420.72208303
entropy T*S EENTRO = 0.01800238
eigenvalues EBANDS = -593.53873105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.51146085 eV
energy without entropy = -90.52946323 energy(sigma->0) = -90.51746164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8558146E-01 (-0.1363320E-01)
number of electron 50.0000118 magnetization
augmentation part 2.0490458 magnetization
Broyden mixing:
rms(total) = 0.42784E-01 rms(broyden)= 0.42761E-01
rms(prec ) = 0.85087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5197
2.3708 1.1109 1.1109 1.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2806.80408055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06051472
PAW double counting = 5797.09906248 -5735.69348833
entropy T*S EENTRO = 0.01770263
eigenvalues EBANDS = -578.39880425
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42587939 eV
energy without entropy = -90.44358202 energy(sigma->0) = -90.43178027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.5401801E-02 (-0.4566561E-02)
number of electron 50.0000117 magnetization
augmentation part 2.0380048 magnetization
Broyden mixing:
rms(total) = 0.31743E-01 rms(broyden)= 0.31729E-01
rms(prec ) = 0.54144E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5398
2.2809 2.2809 0.9059 1.1157 1.1157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2815.50967995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42729161
PAW double counting = 5834.94581232 -5773.55385526
entropy T*S EENTRO = 0.01754892
eigenvalues EBANDS = -570.04080914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42047759 eV
energy without entropy = -90.43802651 energy(sigma->0) = -90.42632723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3716669E-02 (-0.6550103E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0400068 magnetization
Broyden mixing:
rms(total) = 0.14462E-01 rms(broyden)= 0.14461E-01
rms(prec ) = 0.32961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.6727 1.9603 1.0599 1.1170 1.2293 1.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2816.57596134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38268758
PAW double counting = 5783.55863741 -5722.13418674
entropy T*S EENTRO = 0.01731221
eigenvalues EBANDS = -568.96589730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42419426 eV
energy without entropy = -90.44150647 energy(sigma->0) = -90.42996500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.3501543E-02 (-0.7381886E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0448278 magnetization
Broyden mixing:
rms(total) = 0.13185E-01 rms(broyden)= 0.13173E-01
rms(prec ) = 0.23448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5202
2.6200 2.6200 0.9554 1.1297 1.1297 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2818.91432274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44827139
PAW double counting = 5779.99699427 -5718.55843866
entropy T*S EENTRO = 0.01702138
eigenvalues EBANDS = -566.71043536
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42769580 eV
energy without entropy = -90.44471718 energy(sigma->0) = -90.43336959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.2686245E-02 (-0.1650317E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0433747 magnetization
Broyden mixing:
rms(total) = 0.76263E-02 rms(broyden)= 0.76251E-02
rms(prec ) = 0.14709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6543
3.3612 2.5447 2.0618 0.9292 1.0887 1.0887 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2819.85165096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43748832
PAW double counting = 5761.12267980 -5699.68208959
entropy T*S EENTRO = 0.01708337
eigenvalues EBANDS = -565.76710690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43038205 eV
energy without entropy = -90.44746541 energy(sigma->0) = -90.43607650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3073538E-02 (-0.1282018E-03)
number of electron 50.0000117 magnetization
augmentation part 2.0421385 magnetization
Broyden mixing:
rms(total) = 0.56506E-02 rms(broyden)= 0.56478E-02
rms(prec ) = 0.90521E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7191
4.4466 2.4940 2.3288 1.1355 1.1355 1.0548 0.9081 0.9841 0.9841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.27600095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47194560
PAW double counting = 5771.00385942 -5709.56380217
entropy T*S EENTRO = 0.01701892
eigenvalues EBANDS = -564.37969030
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43345558 eV
energy without entropy = -90.45047450 energy(sigma->0) = -90.43912856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2124905E-02 (-0.3637628E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0410919 magnetization
Broyden mixing:
rms(total) = 0.43740E-02 rms(broyden)= 0.43728E-02
rms(prec ) = 0.65342E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8035
5.3254 2.6697 2.3641 1.5461 1.0692 1.0692 1.0781 1.0781 0.9174 0.9174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.78745660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48544429
PAW double counting = 5775.96574148 -5714.52891205
entropy T*S EENTRO = 0.01694283
eigenvalues EBANDS = -563.88055435
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43558049 eV
energy without entropy = -90.45252331 energy(sigma->0) = -90.44122810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1573248E-02 (-0.7503182E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0429393 magnetization
Broyden mixing:
rms(total) = 0.34048E-02 rms(broyden)= 0.34008E-02
rms(prec ) = 0.47082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8996
6.1020 3.0534 2.5978 1.8491 1.0291 1.0291 1.1468 1.1468 1.1265 0.9322
0.8827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.72457969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47059393
PAW double counting = 5770.92747962 -5709.48634139
entropy T*S EENTRO = 0.01689561
eigenvalues EBANDS = -563.93441574
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43715374 eV
energy without entropy = -90.45404935 energy(sigma->0) = -90.44278561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7215423E-03 (-0.1404096E-04)
number of electron 50.0000117 magnetization
augmentation part 2.0429535 magnetization
Broyden mixing:
rms(total) = 0.21755E-02 rms(broyden)= 0.21751E-02
rms(prec ) = 0.27679E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8991
6.6337 3.1852 2.5320 2.1424 1.0415 1.0415 1.1410 1.1410 1.1462 0.8920
0.9462 0.9462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.76966156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46982937
PAW double counting = 5772.92693321 -5711.48584484
entropy T*S EENTRO = 0.01693161
eigenvalues EBANDS = -563.88927698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43787528 eV
energy without entropy = -90.45480689 energy(sigma->0) = -90.44351915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2300177E-03 (-0.8644468E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0426696 magnetization
Broyden mixing:
rms(total) = 0.87626E-03 rms(broyden)= 0.87473E-03
rms(prec ) = 0.11904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9315
6.8997 3.3649 2.4897 2.4897 1.5909 1.0509 1.0509 1.1680 1.1680 1.0378
1.0378 0.8807 0.8807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.73440060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46772563
PAW double counting = 5773.17565551 -5711.73446584
entropy T*S EENTRO = 0.01693478
eigenvalues EBANDS = -563.92276868
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43810530 eV
energy without entropy = -90.45504008 energy(sigma->0) = -90.44375022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 503
total energy-change (2. order) :-0.1558727E-03 (-0.2739673E-05)
number of electron 50.0000117 magnetization
augmentation part 2.0423640 magnetization
Broyden mixing:
rms(total) = 0.46906E-03 rms(broyden)= 0.46844E-03
rms(prec ) = 0.63632E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9588
7.3402 4.1500 2.6932 2.2923 1.7927 1.0378 1.0378 1.1269 1.1269 1.0799
1.0799 0.9526 0.8566 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.74268639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46869026
PAW double counting = 5774.28133810 -5712.84061575
entropy T*S EENTRO = 0.01692495
eigenvalues EBANDS = -563.91512625
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43826117 eV
energy without entropy = -90.45518612 energy(sigma->0) = -90.44390282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2810904E-04 (-0.3527979E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0423148 magnetization
Broyden mixing:
rms(total) = 0.54664E-03 rms(broyden)= 0.54659E-03
rms(prec ) = 0.67987E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9401
7.4905 4.1636 2.5780 2.0421 2.0421 1.0657 1.0657 1.2320 1.2320 1.2178
1.2178 1.1047 0.8879 0.8812 0.8812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.75053994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46932549
PAW double counting = 5774.63376636 -5713.19314315
entropy T*S EENTRO = 0.01692954
eigenvalues EBANDS = -563.90784149
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43828928 eV
energy without entropy = -90.45521882 energy(sigma->0) = -90.44393246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.3470260E-04 (-0.5346425E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0423375 magnetization
Broyden mixing:
rms(total) = 0.38733E-03 rms(broyden)= 0.38724E-03
rms(prec ) = 0.49652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9825
7.7015 4.6773 2.8556 2.6435 2.1232 1.5801 1.0418 1.0418 1.1143 1.1143
1.1055 1.1055 0.9264 0.9264 0.8820 0.8820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.74261500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46911524
PAW double counting = 5773.62930018 -5712.18879919
entropy T*S EENTRO = 0.01693144
eigenvalues EBANDS = -563.91547056
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43832398 eV
energy without entropy = -90.45525542 energy(sigma->0) = -90.44396779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1099849E-04 (-0.3184591E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0423967 magnetization
Broyden mixing:
rms(total) = 0.18388E-03 rms(broyden)= 0.18374E-03
rms(prec ) = 0.23214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
7.6988 4.7318 2.7657 2.7657 2.0918 1.7335 1.0786 1.0786 1.0627 1.0627
1.1155 1.1155 0.9937 0.9937 0.8863 0.8863 0.8181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.73276459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46859983
PAW double counting = 5773.32861416 -5711.88796721
entropy T*S EENTRO = 0.01692622
eigenvalues EBANDS = -563.92495730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43833498 eV
energy without entropy = -90.45526120 energy(sigma->0) = -90.44397705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1706816E-05 (-0.1869261E-06)
number of electron 50.0000117 magnetization
augmentation part 2.0423967 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 852.65806272
-Hartree energ DENC = -2821.73010551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.46838302
PAW double counting = 5773.35744478 -5711.91675133
entropy T*S EENTRO = 0.01692403
eigenvalues EBANDS = -563.92744558
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43833669 eV
energy without entropy = -90.45526072 energy(sigma->0) = -90.44397803
--------------------------------------------------------------------------------------------------------
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 -79.6817 2 -79.7062 3 -79.6688 4 -79.6439 5 -93.0725
6 -93.0834 7 -92.9773 8 -92.8449 9 -39.6483 10 -39.6214
11 -39.6436 12 -39.6305 13 -39.6437 14 -39.6665 15 -39.7471
16 -39.7767 17 -39.9015 18 -43.9129
E-fermi : -5.8143 XC(G=0): -2.6544 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2217 2.00000
2 -24.0153 2.00000
3 -23.6933 2.00000
4 -23.3604 2.00000
5 -14.1133 2.00000
6 -13.3787 2.00000
7 -12.6415 2.00000
8 -11.5915 2.00000
9 -10.5823 2.00000
10 -9.7645 2.00000
11 -9.4706 2.00000
12 -9.2931 2.00000
13 -9.0550 2.00000
14 -8.6213 2.00000
15 -8.4830 2.00000
16 -8.2026 2.00000
17 -7.9104 2.00000
18 -7.7066 2.00000
19 -7.1792 2.00000
20 -6.8355 2.00000
21 -6.6917 2.00000
22 -6.5708 2.00000
23 -6.3855 2.00041
24 -6.2085 2.01752
25 -5.9751 1.98203
26 -0.0330 0.00000
27 0.0540 0.00000
28 0.5623 0.00000
29 0.6740 0.00000
30 0.7133 0.00000
31 1.1248 0.00000
32 1.3918 0.00000
33 1.5361 0.00000
34 1.6129 0.00000
35 1.6994 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2224 2.00000
2 -24.0157 2.00000
3 -23.6938 2.00000
4 -23.3609 2.00000
5 -14.1136 2.00000
6 -13.3790 2.00000
7 -12.6420 2.00000
8 -11.5917 2.00000
9 -10.5818 2.00000
10 -9.7646 2.00000
11 -9.4731 2.00000
12 -9.2933 2.00000
13 -9.0546 2.00000
14 -8.6218 2.00000
15 -8.4828 2.00000
16 -8.2025 2.00000
17 -7.9115 2.00000
18 -7.7075 2.00000
19 -7.1817 2.00000
20 -6.8368 2.00000
21 -6.6923 2.00000
22 -6.5720 2.00000
23 -6.3881 2.00038
24 -6.2024 2.01927
25 -5.9812 1.99669
26 0.0550 0.00000
27 0.0792 0.00000
28 0.5739 0.00000
29 0.6912 0.00000
30 0.7836 0.00000
31 0.9566 0.00000
32 1.2682 0.00000
33 1.4536 0.00000
34 1.6796 0.00000
35 1.6944 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2223 2.00000
2 -24.0157 2.00000
3 -23.6938 2.00000
4 -23.3609 2.00000
5 -14.1132 2.00000
6 -13.3788 2.00000
7 -12.6431 2.00000
8 -11.5922 2.00000
9 -10.5798 2.00000
10 -9.7649 2.00000
11 -9.4713 2.00000
12 -9.2951 2.00000
13 -9.0546 2.00000
14 -8.6203 2.00000
15 -8.4865 2.00000
16 -8.2042 2.00000
17 -7.9143 2.00000
18 -7.7060 2.00000
19 -7.1785 2.00000
20 -6.8369 2.00000
21 -6.6941 2.00000
22 -6.5727 2.00000
23 -6.3837 2.00043
24 -6.2098 2.01717
25 -5.9693 1.96674
26 0.0032 0.00000
27 0.0867 0.00000
28 0.5245 0.00000
29 0.6534 0.00000
30 0.9797 0.00000
31 0.9942 0.00000
32 1.0729 0.00000
33 1.4528 0.00000
34 1.6098 0.00000
35 1.7142 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2223 2.00000
2 -24.0157 2.00000
3 -23.6939 2.00000
4 -23.3607 2.00000
5 -14.1137 2.00000
6 -13.3786 2.00000
7 -12.6420 2.00000
8 -11.5923 2.00000
9 -10.5821 2.00000
10 -9.7653 2.00000
11 -9.4718 2.00000
12 -9.2942 2.00000
13 -9.0538 2.00000
14 -8.6205 2.00000
15 -8.4834 2.00000
16 -8.2038 2.00000
17 -7.9116 2.00000
18 -7.7070 2.00000
19 -7.1820 2.00000
20 -6.8332 2.00000
21 -6.6918 2.00000
22 -6.5701 2.00000
23 -6.3908 2.00035
24 -6.2090 2.01741
25 -5.9758 1.98382
26 0.0526 0.00000
27 0.1026 0.00000
28 0.4983 0.00000
29 0.6625 0.00000
30 0.7786 0.00000
31 1.0215 0.00000
32 1.1810 0.00000
33 1.4309 0.00000
34 1.6486 0.00000
35 1.7140 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2223 2.00000
2 -24.0157 2.00000
3 -23.6938 2.00000
4 -23.3609 2.00000
5 -14.1132 2.00000
6 -13.3787 2.00000
7 -12.6432 2.00000
8 -11.5920 2.00000
9 -10.5791 2.00000
10 -9.7645 2.00000
11 -9.4735 2.00000
12 -9.2948 2.00000
13 -9.0537 2.00000
14 -8.6203 2.00000
15 -8.4862 2.00000
16 -8.2037 2.00000
17 -7.9146 2.00000
18 -7.7061 2.00000
19 -7.1803 2.00000
20 -6.8374 2.00000
21 -6.6936 2.00000
22 -6.5730 2.00000
23 -6.3857 2.00041
24 -6.2030 2.01911
25 -5.9743 1.98015
26 0.0643 0.00000
27 0.1074 0.00000
28 0.5959 0.00000
29 0.7160 0.00000
30 0.8526 0.00000
31 1.0467 0.00000
32 1.2137 0.00000
33 1.3092 0.00000
34 1.4877 0.00000
35 1.5693 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2223 2.00000
2 -24.0157 2.00000
3 -23.6939 2.00000
4 -23.3607 2.00000
5 -14.1133 2.00000
6 -13.3785 2.00000
7 -12.6432 2.00000
8 -11.5923 2.00000
9 -10.5793 2.00000
10 -9.7652 2.00000
11 -9.4720 2.00000
12 -9.2959 2.00000
13 -9.0530 2.00000
14 -8.6190 2.00000
15 -8.4865 2.00000
16 -8.2051 2.00000
17 -7.9149 2.00000
18 -7.7057 2.00000
19 -7.1806 2.00000
20 -6.8335 2.00000
21 -6.6933 2.00000
22 -6.5712 2.00000
23 -6.3883 2.00038
24 -6.2099 2.01716
25 -5.9691 1.96621
26 0.0591 0.00000
27 0.1322 0.00000
28 0.5486 0.00000
29 0.6855 0.00000
30 0.8137 0.00000
31 1.0102 0.00000
32 1.1432 0.00000
33 1.3378 0.00000
34 1.4724 0.00000
35 1.7560 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2222 2.00000
2 -24.0156 2.00000
3 -23.6939 2.00000
4 -23.3609 2.00000
5 -14.1137 2.00000
6 -13.3787 2.00000
7 -12.6421 2.00000
8 -11.5921 2.00000
9 -10.5813 2.00000
10 -9.7650 2.00000
11 -9.4738 2.00000
12 -9.2940 2.00000
13 -9.0530 2.00000
14 -8.6204 2.00000
15 -8.4829 2.00000
16 -8.2032 2.00000
17 -7.9120 2.00000
18 -7.7072 2.00000
19 -7.1838 2.00000
20 -6.8335 2.00000
21 -6.6914 2.00000
22 -6.5704 2.00000
23 -6.3925 2.00034
24 -6.2022 2.01933
25 -5.9809 1.99611
26 0.0700 0.00000
27 0.1774 0.00000
28 0.6193 0.00000
29 0.6538 0.00000
30 0.8075 0.00000
31 1.0048 0.00000
32 1.2018 0.00000
33 1.2934 0.00000
34 1.4346 0.00000
35 1.6213 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2219 2.00000
2 -24.0153 2.00000
3 -23.6934 2.00000
4 -23.3604 2.00000
5 -14.1131 2.00000
6 -13.3783 2.00000
7 -12.6430 2.00000
8 -11.5918 2.00000
9 -10.5783 2.00000
10 -9.7645 2.00000
11 -9.4739 2.00000
12 -9.2953 2.00000
13 -9.0519 2.00000
14 -8.6186 2.00000
15 -8.4857 2.00000
16 -8.2040 2.00000
17 -7.9148 2.00000
18 -7.7051 2.00000
19 -7.1818 2.00000
20 -6.8335 2.00000
21 -6.6923 2.00000
22 -6.5711 2.00000
23 -6.3895 2.00037
24 -6.2024 2.01929
25 -5.9738 1.97890
26 0.1092 0.00000
27 0.1602 0.00000
28 0.5892 0.00000
29 0.6715 0.00000
30 0.9627 0.00000
31 1.0996 0.00000
32 1.1352 0.00000
33 1.3057 0.00000
34 1.4208 0.00000
35 1.5185 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
13.680 -16.762 -0.033 -0.020 0.000 0.042 0.025 -0.001
-16.762 20.568 0.042 0.025 -0.001 -0.053 -0.032 0.001
-0.033 0.042 -10.242 0.019 -0.042 12.650 -0.026 0.057
-0.020 0.025 0.019 -10.257 0.067 -0.026 12.670 -0.090
0.000 -0.001 -0.042 0.067 -10.338 0.057 -0.090 12.779
0.042 -0.053 12.650 -0.026 0.057 -15.543 0.034 -0.076
0.025 -0.032 -0.026 12.670 -0.090 0.034 -15.571 0.121
-0.001 0.001 0.057 -0.090 12.779 -0.076 0.121 -15.717
total augmentation occupancy for first ion, spin component: 1
3.025 0.581 0.115 0.068 -0.001 0.046 0.028 -0.000
0.581 0.141 0.107 0.064 -0.001 0.021 0.013 -0.000
0.115 0.107 2.269 -0.038 0.086 0.277 -0.026 0.058
0.068 0.064 -0.038 2.309 -0.137 -0.026 0.299 -0.093
-0.001 -0.001 0.086 -0.137 2.464 0.058 -0.093 0.408
0.046 0.021 0.277 -0.026 0.058 0.038 -0.007 0.016
0.028 0.013 -0.026 0.299 -0.093 -0.007 0.045 -0.026
-0.000 -0.000 0.058 -0.093 0.408 0.016 -0.026 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -37.24028 880.83332 9.06299 -12.44727 -101.19986 -595.94343
Hartree 705.34622 1326.32376 790.07246 -34.22442 -59.14705 -429.49239
E(xc) -204.27679 -203.68062 -204.47525 0.14181 -0.09664 -0.31067
Local -1245.24322 -2763.18211 -1392.07211 57.04856 156.32058 1013.74977
n-local 17.13763 17.06399 15.84101 0.38392 -0.29758 -0.18475
augment 7.03047 6.53984 8.13432 -0.69706 0.22265 0.39200
Kinetic 747.06829 725.99168 763.48159 -10.21653 4.28854 11.77633
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6446285 -2.5770881 -2.4219258 -0.0109869 0.0906429 -0.0131400
in kB -4.2371639 -4.1289522 -3.8803547 -0.0176030 0.1452259 -0.0210526
external PRESSURE = -4.0821569 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
-----------------------------------------------------------------------------------------------
-.268E+02 0.160E+03 0.591E+02 0.270E+02 -.174E+03 -.673E+02 -.155E+00 0.135E+02 0.816E+01 -.240E-04 -.497E-03 0.300E-03
-.469E+02 -.347E+02 0.141E+03 0.403E+02 0.294E+02 -.157E+03 0.658E+01 0.531E+01 0.161E+02 0.427E-03 0.303E-03 0.951E-04
0.131E+02 0.657E+02 -.153E+03 -.126E+01 -.700E+02 0.167E+03 -.118E+02 0.442E+01 -.143E+02 -.161E-03 -.280E-03 0.270E-03
0.982E+02 -.153E+03 0.429E+02 -.128E+03 0.155E+03 -.665E+02 0.297E+02 -.164E+01 0.236E+02 -.556E-03 0.592E-03 0.231E-04
0.103E+03 0.139E+03 0.337E+00 -.106E+03 -.141E+03 -.623E+00 0.290E+01 0.216E+01 0.159E+00 -.303E-03 -.330E-03 0.294E-03
-.156E+03 0.658E+02 0.182E+02 0.160E+03 -.668E+02 -.176E+02 -.384E+01 0.994E+00 -.576E+00 0.558E-03 -.761E-03 0.438E-03
0.893E+02 -.399E+02 -.139E+03 -.911E+02 0.416E+02 0.141E+03 0.176E+01 -.174E+01 -.254E+01 -.134E-03 0.382E-03 -.838E-04
-.257E+02 -.144E+03 0.418E+02 0.254E+02 0.148E+03 -.420E+02 0.256E+00 -.323E+01 0.166E+00 -.614E-04 0.110E-02 0.389E-04
0.650E+01 0.452E+02 -.219E+02 -.634E+01 -.481E+02 0.235E+02 -.157E+00 0.282E+01 -.152E+01 -.426E-04 -.721E-04 0.272E-04
0.450E+02 0.141E+02 0.265E+02 -.476E+02 -.139E+02 -.285E+02 0.256E+01 -.181E+00 0.188E+01 -.379E-04 -.587E-04 0.696E-04
-.320E+02 0.304E+02 0.314E+02 0.335E+02 -.324E+02 -.337E+02 -.147E+01 0.190E+01 0.218E+01 0.595E-04 -.102E-03 -.748E-05
-.425E+02 -.537E+00 -.300E+02 0.444E+02 0.121E+01 0.326E+02 -.190E+01 -.652E+00 -.244E+01 0.824E-04 -.420E-04 0.733E-04
0.494E+02 0.582E-01 -.167E+02 -.526E+02 -.425E+00 0.169E+02 0.320E+01 0.365E+00 -.238E+00 -.234E-04 0.167E-04 0.235E-04
-.831E+01 -.161E+02 -.461E+02 0.969E+01 0.170E+02 0.489E+02 -.134E+01 -.896E+00 -.275E+01 -.119E-04 0.440E-04 0.257E-04
0.273E+02 -.246E+02 0.250E+02 -.301E+02 0.256E+02 -.262E+02 0.277E+01 -.920E+00 0.120E+01 0.259E-04 0.847E-04 0.422E-05
-.302E+02 -.256E+02 0.232E+02 0.326E+02 0.269E+02 -.248E+02 -.236E+01 -.127E+01 0.162E+01 -.237E-04 0.842E-04 -.131E-04
-.165E+02 -.292E+02 -.244E+02 0.168E+02 0.302E+02 0.272E+02 -.249E+00 -.954E+00 -.280E+01 -.219E-04 0.933E-04 0.213E-04
-.662E+02 -.681E+02 -.720E+01 0.730E+02 0.726E+02 0.723E+01 -.683E+01 -.457E+01 -.750E-01 -.292E-03 -.818E-04 0.178E-04
-----------------------------------------------------------------------------------------------
-.196E+02 -.154E+02 -.279E+02 -.128E-12 -.995E-13 -.977E-14 0.196E+02 0.154E+02 0.279E+02 -.541E-03 0.473E-03 0.162E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.60592 2.59532 4.80910 0.010990 -0.018957 -0.011446
5.50211 4.79833 3.53114 -0.002976 0.032139 -0.054393
3.22383 3.65322 6.87752 0.045144 0.152311 0.142628
2.77357 6.26238 6.14380 0.050213 0.061915 0.000876
3.27381 2.46555 5.75318 0.018931 -0.102349 -0.126518
5.92614 3.40027 4.27313 0.004466 -0.014805 0.024459
2.54869 5.09661 7.29506 0.003355 0.020135 -0.033431
5.41121 6.43964 3.59037 -0.055641 0.017062 -0.003723
3.34720 1.16113 6.45522 0.006307 -0.045027 0.048288
2.07446 2.55175 4.88197 -0.076021 -0.006375 -0.056363
6.59654 2.53345 3.27886 0.023609 -0.043682 -0.067879
6.81641 3.71383 5.42202 0.032449 0.018771 0.079781
1.08278 4.92289 7.40278 -0.098353 -0.001942 -0.001203
3.17897 5.51511 8.57179 0.041153 -0.022778 0.092499
4.10982 6.87819 3.01785 -0.004356 0.001026 -0.014604
6.53540 7.04070 2.81980 0.026946 -0.001058 -0.003643
5.50124 6.91043 5.01089 0.015318 0.016656 0.022592
3.59275 6.78639 6.17610 -0.041533 -0.063042 -0.037920
-----------------------------------------------------------------------------------
total drift: 0.007947 0.004939 -0.017421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4383366866 eV
energy without entropy= -90.4552607214 energy(sigma->0) = -90.44397803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.234 2.982 0.005 4.221
2 1.234 2.977 0.005 4.215
3 1.237 2.975 0.005 4.216
4 1.245 2.944 0.010 4.200
5 0.672 0.963 0.313 1.948
6 0.671 0.962 0.313 1.945
7 0.676 0.965 0.300 1.941
8 0.687 0.978 0.205 1.870
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.152
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.18 15.76 1.16 26.09
total amount of memory used by VASP MPI-rank0 218273. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1523. 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): 157.893
User time (sec): 157.126
System time (sec): 0.768
Elapsed time (sec): 158.071
Maximum memory used (kb): 891520.
Average memory used (kb): N/A
Minor page faults: 153202
Major page faults: 0
Voluntary context switches: 3205