./iterations/neb0_image01_iter160_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:57:06
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 0.465 0.253 0.477- 6 1.64 5 1.64
2 0.556 0.477 0.354- 6 1.64 8 1.64
3 0.325 0.378 0.670- 5 1.64 7 1.64
4 0.267 0.643 0.629- 18 0.97 7 1.65
5 0.327 0.251 0.566- 9 1.48 10 1.49 3 1.64 1 1.64
6 0.598 0.335 0.427- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.537 0.639 0.364- 15 1.48 16 1.49 17 1.50 2 1.64
9 0.326 0.125 0.644- 5 1.48
10 0.211 0.260 0.473- 5 1.49
11 0.667 0.252 0.327- 6 1.48
12 0.684 0.366 0.545- 6 1.49
13 0.111 0.493 0.751- 7 1.48
14 0.329 0.540 0.859- 7 1.49
15 0.399 0.674 0.324- 8 1.48
16 0.637 0.707 0.276- 8 1.49
17 0.559 0.686 0.505- 8 1.50
18 0.355 0.679 0.609- 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)
0.465118400 0.252559000 0.476676470
0.556083380 0.476532940 0.354264960
0.325326350 0.377633270 0.670125680
0.267255040 0.642651730 0.628725850
0.327318070 0.251015050 0.565831930
0.597510760 0.335463150 0.427455160
0.256942930 0.513944890 0.731648020
0.537286050 0.639458910 0.363894330
0.325594030 0.124790030 0.643828880
0.211315590 0.259842100 0.473495150
0.667390910 0.251884200 0.327086340
0.683938650 0.366170490 0.544694570
0.111268040 0.493260680 0.750530280
0.328538000 0.540298440 0.859415410
0.398834870 0.674365830 0.323574490
0.636713970 0.707223770 0.275854750
0.558642750 0.686369220 0.505083850
0.355008170 0.679054170 0.608871800
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)
0.46511840 0.25255900 0.47667647
0.55608338 0.47653294 0.35426496
0.32532635 0.37763327 0.67012568
0.26725504 0.64265173 0.62872585
0.32731807 0.25101505 0.56583193
0.59751076 0.33546315 0.42745516
0.25694293 0.51394489 0.73164802
0.53728605 0.63945891 0.36389433
0.32559403 0.12479003 0.64382888
0.21131559 0.25984210 0.47349515
0.66739091 0.25188420 0.32708634
0.68393865 0.36617049 0.54469457
0.11126804 0.49326068 0.75053028
0.32853800 0.54029844 0.85941541
0.39883487 0.67436583 0.32357449
0.63671397 0.70722377 0.27585475
0.55864275 0.68636922 0.50508385
0.35500817 0.67905417 0.60887180
position of ions in cartesian coordinates (Angst):
4.65118400 2.52559000 4.76676470
5.56083380 4.76532940 3.54264960
3.25326350 3.77633270 6.70125680
2.67255040 6.42651730 6.28725850
3.27318070 2.51015050 5.65831930
5.97510760 3.35463150 4.27455160
2.56942930 5.13944890 7.31648020
5.37286050 6.39458910 3.63894330
3.25594030 1.24790030 6.43828880
2.11315590 2.59842100 4.73495150
6.67390910 2.51884200 3.27086340
6.83938650 3.66170490 5.44694570
1.11268040 4.93260680 7.50530280
3.28538000 5.40298440 8.59415410
3.98834870 6.74365830 3.23574490
6.36713970 7.07223770 2.75854750
5.58642750 6.86369220 5.05083850
3.55008170 6.79054170 6.08871800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1337
Maximum index for augmentation-charges 4067 (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) : 0.3660873E+03 (-0.1430164E+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 = 843.86298075
-Hartree energ DENC = -2637.80738458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88301608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00086767
eigenvalues EBANDS = -272.57695447
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.08734344 eV
energy without entropy = 366.08647577 energy(sigma->0) = 366.08705422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628670E+03 (-0.3499811E+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 = 843.86298075
-Hartree energ DENC = -2637.80738458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88301608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00321036
eigenvalues EBANDS = -635.44632544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.22031516 eV
energy without entropy = 3.21710480 energy(sigma->0) = 3.21924504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.9883164E+02 (-0.9848463E+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 = 843.86298075
-Hartree energ DENC = -2637.80738458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88301608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02293813
eigenvalues EBANDS = -734.29769632
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61132795 eV
energy without entropy = -95.63426608 energy(sigma->0) = -95.61897400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4628739E+01 (-0.4617404E+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 = 843.86298075
-Hartree energ DENC = -2637.80738458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88301608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03028846
eigenvalues EBANDS = -738.93378550
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.24006680 eV
energy without entropy = -100.27035526 energy(sigma->0) = -100.25016295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9259184E-01 (-0.9254332E-01)
number of electron 49.9999895 magnetization
augmentation part 2.6724605 magnetization
Broyden mixing:
rms(total) = 0.22262E+01 rms(broyden)= 0.22251E+01
rms(prec ) = 0.27358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2637.80738458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.88301608
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02988806
eigenvalues EBANDS = -739.02597694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33265864 eV
energy without entropy = -100.36254670 energy(sigma->0) = -100.34262132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8643488E+01 (-0.3097292E+01)
number of electron 49.9999911 magnetization
augmentation part 2.1092786 magnetization
Broyden mixing:
rms(total) = 0.11687E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.13011E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1708
1.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2740.75564570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66107091
PAW double counting = 3111.39770864 -3049.81449823
entropy T*S EENTRO = 0.02686756
eigenvalues EBANDS = -632.70280560
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68917048 eV
energy without entropy = -91.71603803 energy(sigma->0) = -91.69812633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8102260E+00 (-0.1827511E+00)
number of electron 49.9999913 magnetization
augmentation part 2.0227698 magnetization
Broyden mixing:
rms(total) = 0.48438E+00 rms(broyden)= 0.48431E+00
rms(prec ) = 0.58918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2673
1.1388 1.3958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2766.95835293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.76144015
PAW double counting = 4744.77675771 -4683.30590507
entropy T*S EENTRO = 0.02569304
eigenvalues EBANDS = -607.67670933
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87894449 eV
energy without entropy = -90.90463753 energy(sigma->0) = -90.88750884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3758111E+00 (-0.5544934E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0454060 magnetization
Broyden mixing:
rms(total) = 0.16635E+00 rms(broyden)= 0.16634E+00
rms(prec ) = 0.22521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
2.1980 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2781.90682271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.00867156
PAW double counting = 5471.91614978 -5410.44820068
entropy T*S EENTRO = 0.02263373
eigenvalues EBANDS = -593.59369698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.50313336 eV
energy without entropy = -90.52576709 energy(sigma->0) = -90.51067793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8128544E-01 (-0.1300269E-01)
number of electron 49.9999912 magnetization
augmentation part 2.0490330 magnetization
Broyden mixing:
rms(total) = 0.42359E-01 rms(broyden)= 0.42337E-01
rms(prec ) = 0.83219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
2.3892 1.1122 1.1122 1.5128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2797.52753264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02213615
PAW double counting = 5775.14984968 -5713.73677252
entropy T*S EENTRO = 0.02129549
eigenvalues EBANDS = -578.84895603
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42184792 eV
energy without entropy = -90.44314341 energy(sigma->0) = -90.42894641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4467072E-02 (-0.4785614E-02)
number of electron 49.9999913 magnetization
augmentation part 2.0380283 magnetization
Broyden mixing:
rms(total) = 0.32679E-01 rms(broyden)= 0.32664E-01
rms(prec ) = 0.54416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5374
2.2439 2.2439 0.9293 1.1350 1.1350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2806.05542365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39079512
PAW double counting = 5813.81873181 -5752.42171909
entropy T*S EENTRO = 0.02047543
eigenvalues EBANDS = -570.66837242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41738085 eV
energy without entropy = -90.43785627 energy(sigma->0) = -90.42420599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4278747E-02 (-0.8958095E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0424074 magnetization
Broyden mixing:
rms(total) = 0.11548E-01 rms(broyden)= 0.11544E-01
rms(prec ) = 0.30575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5441
2.6537 1.9832 1.0059 1.2192 1.2012 1.2012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2806.57695419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31251195
PAW double counting = 5754.46399181 -5693.03048169
entropy T*S EENTRO = 0.02031997
eigenvalues EBANDS = -570.10917939
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42165959 eV
energy without entropy = -90.44197957 energy(sigma->0) = -90.42843292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 629
total energy-change (2. order) :-0.3055600E-02 (-0.6047411E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0449950 magnetization
Broyden mixing:
rms(total) = 0.12877E-01 rms(broyden)= 0.12870E-01
rms(prec ) = 0.23018E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5105
2.6153 2.6153 0.9574 1.1414 1.1414 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2809.26529191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40421224
PAW double counting = 5761.39429466 -5699.95357114
entropy T*S EENTRO = 0.01995472
eigenvalues EBANDS = -567.52244570
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42471519 eV
energy without entropy = -90.44466991 energy(sigma->0) = -90.43136676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.2603984E-02 (-0.1467573E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0432455 magnetization
Broyden mixing:
rms(total) = 0.79238E-02 rms(broyden)= 0.79223E-02
rms(prec ) = 0.14793E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6423
3.2808 2.5804 1.9473 0.9305 1.0905 1.0905 1.1094 1.1094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2810.25791163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40127431
PAW double counting = 5745.61861769 -5684.17500469
entropy T*S EENTRO = 0.01980282
eigenvalues EBANDS = -566.53222961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42731918 eV
energy without entropy = -90.44712200 energy(sigma->0) = -90.43392012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 631
total energy-change (2. order) :-0.3329156E-02 (-0.1708900E-03)
number of electron 49.9999913 magnetization
augmentation part 2.0416502 magnetization
Broyden mixing:
rms(total) = 0.76398E-02 rms(broyden)= 0.76364E-02
rms(prec ) = 0.10786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6958
4.2502 2.4198 2.4198 1.1648 1.1648 1.0377 0.8804 0.9623 0.9623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2811.78288826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44147230
PAW double counting = 5756.03150957 -5694.58800150
entropy T*S EENTRO = 0.01956314
eigenvalues EBANDS = -565.05043553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43064833 eV
energy without entropy = -90.45021147 energy(sigma->0) = -90.43716938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1399723E-02 (-0.2874486E-04)
number of electron 49.9999913 magnetization
augmentation part 2.0411343 magnetization
Broyden mixing:
rms(total) = 0.54351E-02 rms(broyden)= 0.54343E-02
rms(prec ) = 0.77167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
4.6937 2.4994 2.4994 1.0648 1.0648 1.1348 1.1348 1.0367 0.9485 0.9485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.20559083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45196990
PAW double counting = 5756.87900348 -5695.43688617
entropy T*S EENTRO = 0.01946939
eigenvalues EBANDS = -564.63814575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43204806 eV
energy without entropy = -90.45151745 energy(sigma->0) = -90.43853785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1357766E-02 (-0.1064453E-03)
number of electron 49.9999912 magnetization
augmentation part 2.0432745 magnetization
Broyden mixing:
rms(total) = 0.38533E-02 rms(broyden)= 0.38474E-02
rms(prec ) = 0.54134E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8008
5.6004 2.6836 2.6836 1.6510 1.0469 1.0469 1.0881 1.0881 1.0236 1.0236
0.8735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.10711162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43716669
PAW double counting = 5751.22544132 -5689.77957899
entropy T*S EENTRO = 0.01952488
eigenvalues EBANDS = -564.72698005
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43340582 eV
energy without entropy = -90.45293071 energy(sigma->0) = -90.43991412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8170837E-03 (-0.1576167E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0430764 magnetization
Broyden mixing:
rms(total) = 0.32058E-02 rms(broyden)= 0.32056E-02
rms(prec ) = 0.39997E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7950
6.1570 2.8476 2.2093 2.2093 1.0027 1.0027 1.0976 1.0976 1.0417 1.0417
0.9629 0.8699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.19710909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43676243
PAW double counting = 5751.89434712 -5690.44997593
entropy T*S EENTRO = 0.01953176
eigenvalues EBANDS = -564.63591115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43422291 eV
energy without entropy = -90.45375467 energy(sigma->0) = -90.44073349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2239190E-03 (-0.3398978E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0431132 magnetization
Broyden mixing:
rms(total) = 0.24088E-02 rms(broyden)= 0.24087E-02
rms(prec ) = 0.30770E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9259
6.8579 3.5276 2.5438 2.1070 1.6831 1.0792 1.0792 1.1236 1.1236 1.0584
1.0584 0.8972 0.8972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.13293375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43174395
PAW double counting = 5751.47364621 -5690.02841457
entropy T*S EENTRO = 0.01949285
eigenvalues EBANDS = -564.69611345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43444683 eV
energy without entropy = -90.45393967 energy(sigma->0) = -90.44094444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.3050118E-03 (-0.1121887E-04)
number of electron 49.9999912 magnetization
augmentation part 2.0424640 magnetization
Broyden mixing:
rms(total) = 0.81095E-03 rms(broyden)= 0.80875E-03
rms(prec ) = 0.10380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8778
7.0409 3.8494 2.5646 2.2032 1.4565 1.0564 1.0564 1.0964 1.0964 1.1377
1.1377 0.9479 0.8576 0.7874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.19308330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43515795
PAW double counting = 5756.06557348 -5694.62109850
entropy T*S EENTRO = 0.01943233
eigenvalues EBANDS = -564.63886573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43475184 eV
energy without entropy = -90.45418416 energy(sigma->0) = -90.44122928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2745418E-04 (-0.1905248E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0424626 magnetization
Broyden mixing:
rms(total) = 0.74506E-03 rms(broyden)= 0.74481E-03
rms(prec ) = 0.92302E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8534
7.2865 3.8942 2.6003 2.1806 1.5827 1.0950 1.0950 1.1655 1.1655 1.1637
1.1637 0.9756 0.8411 0.7959 0.7959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.18520998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43455784
PAW double counting = 5755.35728007 -5693.91279407
entropy T*S EENTRO = 0.01945346
eigenvalues EBANDS = -564.64619856
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43477929 eV
energy without entropy = -90.45423275 energy(sigma->0) = -90.44126378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 407
total energy-change (2. order) :-0.3870888E-04 (-0.1072179E-05)
number of electron 49.9999912 magnetization
augmentation part 2.0424492 magnetization
Broyden mixing:
rms(total) = 0.77738E-03 rms(broyden)= 0.77721E-03
rms(prec ) = 0.98208E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
7.4292 4.1778 2.5090 2.5090 1.9837 1.1124 1.1124 1.0488 1.0488 1.1728
1.1728 1.1211 0.9220 0.9220 0.9199 0.7867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.19339253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43531442
PAW double counting = 5754.96354568 -5693.51931920
entropy T*S EENTRO = 0.01947432
eigenvalues EBANDS = -564.63857263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43481800 eV
energy without entropy = -90.45429233 energy(sigma->0) = -90.44130944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.3114127E-04 (-0.5184974E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0424123 magnetization
Broyden mixing:
rms(total) = 0.54634E-03 rms(broyden)= 0.54629E-03
rms(prec ) = 0.69034E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8878
7.6533 4.4999 2.6933 2.6933 2.1415 1.5070 1.0596 1.0596 1.1055 1.1055
1.0825 1.0825 0.9815 0.9815 0.8753 0.8753 0.6957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.18352080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43503449
PAW double counting = 5754.35701750 -5692.91276726
entropy T*S EENTRO = 0.01947025
eigenvalues EBANDS = -564.64821526
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43484914 eV
energy without entropy = -90.45431939 energy(sigma->0) = -90.44133923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.6286714E-05 (-0.6671533E-06)
number of electron 49.9999912 magnetization
augmentation part 2.0424123 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86298075
-Hartree energ DENC = -2812.17289368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43445970
PAW double counting = 5753.94732769 -5692.50284908
entropy T*S EENTRO = 0.01946220
eigenvalues EBANDS = -564.65849420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.43485543 eV
energy without entropy = -90.45431763 energy(sigma->0) = -90.44134283
--------------------------------------------------------------------------------------------------------
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 -79.7242 2 -79.7493 3 -79.6792 4 -79.5940 5 -93.1345
6 -93.1265 7 -92.9400 8 -92.8987 9 -39.6934 10 -39.6919
11 -39.6682 12 -39.6606 13 -39.5915 14 -39.5413 15 -39.8298
16 -39.8483 17 -39.9409 18 -43.8901
E-fermi : -5.8295 XC(G=0): -2.6548 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2202 2.00000
2 -24.0281 2.00000
3 -23.6980 2.00000
4 -23.3737 2.00000
5 -14.1364 2.00000
6 -13.4290 2.00000
7 -12.6543 2.00000
8 -11.6256 2.00000
9 -10.6222 2.00000
10 -9.7424 2.00000
11 -9.4849 2.00000
12 -9.2549 2.00000
13 -9.0528 2.00000
14 -8.6182 2.00000
15 -8.4735 2.00000
16 -8.2334 2.00000
17 -7.9547 2.00000
18 -7.7932 2.00000
19 -7.1385 2.00000
20 -6.9272 2.00000
21 -6.7646 2.00000
22 -6.5776 2.00000
23 -6.3294 2.00232
24 -6.1977 2.02580
25 -5.9858 1.97048
26 -0.0223 0.00000
27 0.0516 0.00000
28 0.5290 0.00000
29 0.6530 0.00000
30 0.7175 0.00000
31 1.0800 0.00000
32 1.3761 0.00000
33 1.4921 0.00000
34 1.6342 0.00000
35 1.6565 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0286 2.00000
3 -23.6985 2.00000
4 -23.3742 2.00000
5 -14.1367 2.00000
6 -13.4292 2.00000
7 -12.6549 2.00000
8 -11.6260 2.00000
9 -10.6218 2.00000
10 -9.7422 2.00000
11 -9.4874 2.00000
12 -9.2554 2.00000
13 -9.0527 2.00000
14 -8.6186 2.00000
15 -8.4736 2.00000
16 -8.2331 2.00000
17 -7.9558 2.00000
18 -7.7939 2.00000
19 -7.1408 2.00000
20 -6.9291 2.00000
21 -6.7651 2.00000
22 -6.5785 2.00000
23 -6.3311 2.00223
24 -6.1926 2.02767
25 -5.9913 1.98467
26 0.0069 0.00000
27 0.1538 0.00000
28 0.5811 0.00000
29 0.6625 0.00000
30 0.7641 0.00000
31 0.9204 0.00000
32 1.2326 0.00000
33 1.4290 0.00000
34 1.6296 0.00000
35 1.6981 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0286 2.00000
3 -23.6985 2.00000
4 -23.3741 2.00000
5 -14.1363 2.00000
6 -13.4291 2.00000
7 -12.6558 2.00000
8 -11.6263 2.00000
9 -10.6202 2.00000
10 -9.7433 2.00000
11 -9.4856 2.00000
12 -9.2556 2.00000
13 -9.0526 2.00000
14 -8.6170 2.00000
15 -8.4772 2.00000
16 -8.2355 2.00000
17 -7.9587 2.00000
18 -7.7933 2.00000
19 -7.1375 2.00000
20 -6.9297 2.00000
21 -6.7688 2.00000
22 -6.5769 2.00000
23 -6.3256 2.00253
24 -6.1975 2.02586
25 -5.9817 1.95878
26 -0.0042 0.00000
27 0.0744 0.00000
28 0.4963 0.00000
29 0.6569 0.00000
30 0.9555 0.00000
31 0.9692 0.00000
32 1.0783 0.00000
33 1.4180 0.00000
34 1.5658 0.00000
35 1.7064 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2208 2.00000
2 -24.0286 2.00000
3 -23.6985 2.00000
4 -23.3741 2.00000
5 -14.1368 2.00000
6 -13.4290 2.00000
7 -12.6549 2.00000
8 -11.6264 2.00000
9 -10.6220 2.00000
10 -9.7430 2.00000
11 -9.4861 2.00000
12 -9.2568 2.00000
13 -9.0512 2.00000
14 -8.6170 2.00000
15 -8.4742 2.00000
16 -8.2350 2.00000
17 -7.9560 2.00000
18 -7.7937 2.00000
19 -7.1398 2.00000
20 -6.9261 2.00000
21 -6.7656 2.00000
22 -6.5776 2.00000
23 -6.3309 2.00224
24 -6.2000 2.02497
25 -5.9865 1.97235
26 0.0023 0.00000
27 0.1720 0.00000
28 0.4633 0.00000
29 0.6727 0.00000
30 0.7846 0.00000
31 1.0002 0.00000
32 1.1734 0.00000
33 1.4115 0.00000
34 1.5809 0.00000
35 1.6630 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0286 2.00000
3 -23.6985 2.00000
4 -23.3741 2.00000
5 -14.1363 2.00000
6 -13.4290 2.00000
7 -12.6559 2.00000
8 -11.6261 2.00000
9 -10.6195 2.00000
10 -9.7427 2.00000
11 -9.4876 2.00000
12 -9.2557 2.00000
13 -9.0519 2.00000
14 -8.6169 2.00000
15 -8.4769 2.00000
16 -8.2347 2.00000
17 -7.9591 2.00000
18 -7.7933 2.00000
19 -7.1393 2.00000
20 -6.9304 2.00000
21 -6.7684 2.00000
22 -6.5771 2.00000
23 -6.3266 2.00247
24 -6.1918 2.02798
25 -5.9862 1.97155
26 0.0240 0.00000
27 0.1381 0.00000
28 0.5817 0.00000
29 0.7171 0.00000
30 0.8451 0.00000
31 1.0275 0.00000
32 1.1991 0.00000
33 1.2571 0.00000
34 1.4662 0.00000
35 1.5493 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2207 2.00000
2 -24.0285 2.00000
3 -23.6984 2.00000
4 -23.3742 2.00000
5 -14.1365 2.00000
6 -13.4287 2.00000
7 -12.6561 2.00000
8 -11.6263 2.00000
9 -10.6198 2.00000
10 -9.7434 2.00000
11 -9.4863 2.00000
12 -9.2572 2.00000
13 -9.0505 2.00000
14 -8.6153 2.00000
15 -8.4775 2.00000
16 -8.2366 2.00000
17 -7.9594 2.00000
18 -7.7933 2.00000
19 -7.1381 2.00000
20 -6.9275 2.00000
21 -6.7689 2.00000
22 -6.5761 2.00000
23 -6.3266 2.00247
24 -6.1990 2.02532
25 -5.9813 1.95774
26 0.0321 0.00000
27 0.1457 0.00000
28 0.5195 0.00000
29 0.6803 0.00000
30 0.8288 0.00000
31 1.0123 0.00000
32 1.1104 0.00000
33 1.2922 0.00000
34 1.4564 0.00000
35 1.7505 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2205 2.00000
2 -24.0286 2.00000
3 -23.6984 2.00000
4 -23.3743 2.00000
5 -14.1368 2.00000
6 -13.4290 2.00000
7 -12.6550 2.00000
8 -11.6261 2.00000
9 -10.6214 2.00000
10 -9.7423 2.00000
11 -9.4879 2.00000
12 -9.2570 2.00000
13 -9.0506 2.00000
14 -8.6168 2.00000
15 -8.4739 2.00000
16 -8.2341 2.00000
17 -7.9565 2.00000
18 -7.7940 2.00000
19 -7.1416 2.00000
20 -6.9271 2.00000
21 -6.7651 2.00000
22 -6.5779 2.00000
23 -6.3320 2.00219
24 -6.1941 2.02712
25 -5.9909 1.98379
26 0.0194 0.00000
27 0.2510 0.00000
28 0.6100 0.00000
29 0.6650 0.00000
30 0.8085 0.00000
31 0.9854 0.00000
32 1.1871 0.00000
33 1.2652 0.00000
34 1.3927 0.00000
35 1.5655 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2204 2.00000
2 -24.0282 2.00000
3 -23.6980 2.00000
4 -23.3738 2.00000
5 -14.1363 2.00000
6 -13.4286 2.00000
7 -12.6558 2.00000
8 -11.6257 2.00000
9 -10.6189 2.00000
10 -9.7425 2.00000
11 -9.4879 2.00000
12 -9.2569 2.00000
13 -9.0495 2.00000
14 -8.6147 2.00000
15 -8.4768 2.00000
16 -8.2353 2.00000
17 -7.9594 2.00000
18 -7.7929 2.00000
19 -7.1394 2.00000
20 -6.9277 2.00000
21 -6.7681 2.00000
22 -6.5760 2.00000
23 -6.3270 2.00245
24 -6.1926 2.02765
25 -5.9854 1.96937
26 0.0567 0.00000
27 0.2046 0.00000
28 0.5749 0.00000
29 0.6652 0.00000
30 0.9477 0.00000
31 1.0874 0.00000
32 1.1427 0.00000
33 1.2825 0.00000
34 1.4230 0.00000
35 1.5367 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
13.686 -16.769 -0.040 -0.019 0.002 0.050 0.024 -0.003
-16.769 20.577 0.050 0.024 -0.003 -0.063 -0.031 0.004
-0.040 0.050 -10.252 0.015 -0.038 12.665 -0.020 0.051
-0.019 0.024 0.015 -10.261 0.064 -0.020 12.677 -0.086
0.002 -0.003 -0.038 0.064 -10.352 0.051 -0.086 12.799
0.050 -0.063 12.665 -0.020 0.051 -15.565 0.027 -0.069
0.024 -0.031 -0.020 12.677 -0.086 0.027 -15.580 0.115
-0.003 0.004 0.051 -0.086 12.799 -0.069 0.115 -15.744
total augmentation occupancy for first ion, spin component: 1
3.019 0.577 0.137 0.065 -0.007 0.055 0.026 -0.003
0.577 0.140 0.128 0.062 -0.007 0.025 0.012 -0.001
0.137 0.128 2.266 -0.028 0.077 0.277 -0.020 0.052
0.065 0.062 -0.028 2.297 -0.130 -0.020 0.291 -0.088
-0.007 -0.007 0.077 -0.130 2.468 0.052 -0.089 0.414
0.055 0.025 0.277 -0.020 0.052 0.038 -0.006 0.015
0.026 0.012 -0.020 0.291 -0.089 -0.006 0.043 -0.025
-0.003 -0.001 0.052 -0.088 0.414 0.015 -0.025 0.078
------------------------ 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 1.07063 892.21427 -49.42395 -54.34743 -57.81721 -602.75051
Hartree 726.09169 1338.94901 747.13267 -53.31606 -28.23979 -425.81694
E(xc) -204.17431 -203.64624 -204.47406 0.04313 -0.05659 -0.38552
Local -1300.53680 -2789.29885 -1292.14339 113.44296 81.68991 1011.83650
n-local 17.20934 16.55238 16.01810 0.48947 -0.72204 -0.21495
augment 6.82544 6.74223 8.15971 -0.46453 0.32505 0.70678
Kinetic 743.29163 728.25370 764.34761 -5.92229 4.76346 16.59431
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6893012 -2.7004510 -2.8502677 -0.0747481 -0.0572196 -0.0303196
in kB -4.3087374 -4.3266013 -4.5666343 -0.1197598 -0.0916759 -0.0485773
external PRESSURE = -4.4006577 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
-----------------------------------------------------------------------------------------------
-.285E+02 0.171E+03 0.564E+02 0.294E+02 -.187E+03 -.643E+02 -.949E+00 0.161E+02 0.787E+01 -.957E-04 0.306E-03 0.285E-03
-.553E+02 -.368E+02 0.141E+03 0.510E+02 0.315E+02 -.157E+03 0.426E+01 0.515E+01 0.167E+02 0.432E-03 0.281E-03 0.683E-04
0.134E+02 0.530E+02 -.127E+03 -.602E+00 -.546E+02 0.136E+03 -.128E+02 0.147E+01 -.909E+01 0.136E-03 -.326E-03 0.162E-03
0.105E+03 -.165E+03 0.191E+02 -.140E+03 0.176E+03 -.313E+02 0.347E+02 -.103E+02 0.121E+02 -.111E-02 0.937E-03 0.233E-03
0.110E+03 0.134E+03 -.219E+00 -.113E+03 -.136E+03 -.575E-01 0.295E+01 0.236E+01 0.311E+00 -.280E-03 -.190E-03 0.374E-03
-.157E+03 0.651E+02 0.157E+02 0.161E+03 -.661E+02 -.151E+02 -.373E+01 0.107E+01 -.664E+00 0.307E-03 -.255E-04 0.105E-03
0.816E+02 -.273E+02 -.144E+03 -.832E+02 0.286E+02 0.147E+03 0.154E+01 -.125E+01 -.265E+01 -.163E-03 0.831E-03 -.297E-03
-.202E+02 -.145E+03 0.401E+02 0.194E+02 0.148E+03 -.401E+02 0.812E+00 -.300E+01 0.467E-01 -.186E-04 0.324E-03 -.727E-04
0.944E+01 0.438E+02 -.239E+02 -.947E+01 -.466E+02 0.256E+02 0.382E-01 0.273E+01 -.169E+01 -.608E-04 -.878E-04 0.791E-04
0.441E+02 0.131E+02 0.279E+02 -.467E+02 -.129E+02 -.300E+02 0.248E+01 -.186E+00 0.199E+01 -.513E-04 -.254E-04 0.690E-04
-.327E+02 0.296E+02 0.314E+02 0.342E+02 -.314E+02 -.336E+02 -.152E+01 0.182E+01 0.220E+01 0.327E-04 -.222E-04 -.617E-04
-.418E+02 -.188E+00 -.310E+02 0.436E+02 0.829E+00 0.335E+02 -.184E+01 -.641E+00 -.248E+01 0.392E-04 0.324E-04 0.623E-04
0.482E+02 0.232E+01 -.191E+02 -.514E+02 -.274E+01 0.196E+02 0.315E+01 0.432E+00 -.408E+00 -.654E-04 0.571E-04 0.269E-04
-.112E+02 -.115E+02 -.463E+02 0.127E+02 0.121E+02 0.490E+02 -.151E+01 -.551E+00 -.272E+01 0.200E-05 0.785E-04 0.653E-04
0.297E+02 -.234E+02 0.229E+02 -.328E+02 0.242E+02 -.239E+02 0.298E+01 -.733E+00 0.859E+00 0.201E-04 0.469E-05 -.142E-04
-.267E+02 -.270E+02 0.256E+02 0.288E+02 0.285E+02 -.274E+02 -.209E+01 -.142E+01 0.185E+01 -.861E-05 0.936E-05 -.495E-04
-.184E+02 -.286E+02 -.248E+02 0.189E+02 0.295E+02 0.276E+02 -.506E+00 -.948E+00 -.277E+01 -.999E-05 0.176E-04 0.269E-04
-.706E+02 -.554E+02 0.129E+02 0.780E+02 0.588E+02 -.147E+02 -.737E+01 -.329E+01 0.185E+01 -.663E-03 -.148E-03 0.179E-03
-----------------------------------------------------------------------------------------------
-.206E+02 -.885E+01 -.233E+02 -.711E-13 0.426E-13 -.160E-13 0.206E+02 0.885E+01 0.233E+02 -.155E-02 0.205E-02 0.124E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65118 2.52559 4.76676 -0.045263 -0.017322 0.016761
5.56083 4.76533 3.54265 0.012355 -0.070309 0.005907
3.25326 3.77633 6.70126 0.057002 -0.090667 -0.045013
2.67255 6.42652 6.28726 -0.026887 -0.043781 -0.024046
3.27318 2.51015 5.65832 0.039684 0.068854 0.034429
5.97511 3.35463 4.27455 0.066562 0.056581 -0.054383
2.56943 5.13945 7.31648 -0.044239 0.028465 0.052791
5.37286 6.39459 3.63894 0.056451 0.045633 0.032833
3.25594 1.24790 6.43829 0.004331 -0.039752 0.031565
2.11316 2.59842 4.73495 -0.067605 0.000645 -0.053749
6.67391 2.51884 3.27086 0.010142 -0.044816 -0.024105
6.83939 3.66170 5.44695 0.006684 0.000384 0.054487
1.11268 4.93261 7.50530 -0.036734 0.006078 0.009216
3.28538 5.40298 8.59415 0.006334 0.016652 0.012035
3.98835 6.74366 3.23574 -0.079014 0.050671 -0.063902
6.36714 7.07224 2.75855 -0.019108 -0.008875 0.010100
5.58643 6.86369 5.05084 -0.012081 -0.015438 -0.002099
3.55008 6.79054 6.08872 0.071386 0.056996 0.007175
-----------------------------------------------------------------------------------
total drift: 0.011228 0.004111 0.003618
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4348554282 eV
energy without entropy= -90.4543176275 energy(sigma->0) = -90.44134283
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.233 2.976 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.246 2.945 0.011 4.202
5 0.671 0.959 0.309 1.939
6 0.671 0.960 0.310 1.941
7 0.675 0.963 0.302 1.940
8 0.687 0.980 0.206 1.874
9 0.153 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.08
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.591
User time (sec): 161.663
System time (sec): 0.928
Elapsed time (sec): 162.783
Maximum memory used (kb): 888768.
Average memory used (kb): N/A
Minor page faults: 185936
Major page faults: 0
Voluntary context switches: 3346