./iterations/neb0_image03_iter183_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 05:01:34
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 0.460 0.262 0.493- 6 1.64 5 1.64
2 0.530 0.493 0.373- 6 1.64 8 1.65
3 0.308 0.349 0.700- 5 1.64 7 1.65
4 0.324 0.609 0.620- 18 0.97 7 1.65
5 0.325 0.236 0.582- 9 1.49 10 1.49 1 1.64 3 1.64
6 0.583 0.350 0.432- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.262 0.505 0.732- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.559 0.655 0.364- 17 1.49 16 1.50 15 1.50 2 1.65
9 0.338 0.104 0.649- 5 1.49
10 0.206 0.240 0.492- 5 1.49
11 0.640 0.271 0.319- 6 1.48
12 0.683 0.375 0.539- 6 1.49
13 0.113 0.515 0.729- 7 1.49
14 0.319 0.537 0.865- 7 1.48
15 0.432 0.726 0.326- 8 1.50
16 0.661 0.681 0.258- 8 1.50
17 0.608 0.708 0.494- 8 1.49
18 0.259 0.657 0.565- 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)
0.459991460 0.262256210 0.493456800
0.530042290 0.492803950 0.372671080
0.307660610 0.349124910 0.699828980
0.323766690 0.609297030 0.619914900
0.324950060 0.236342550 0.582262490
0.583436800 0.349869450 0.431621030
0.261866790 0.504588390 0.731728680
0.558518150 0.655253600 0.363735770
0.338483510 0.103920170 0.648531970
0.205878380 0.239665370 0.492209520
0.639677420 0.271036200 0.319422830
0.683232190 0.375214370 0.539016530
0.112965350 0.515112180 0.729119820
0.318943270 0.536624040 0.864956210
0.432135950 0.725850470 0.325680670
0.661176460 0.681022220 0.258075450
0.608218890 0.707957160 0.494119640
0.259141950 0.656579800 0.564705420
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)
0.45999146 0.26225621 0.49345680
0.53004229 0.49280395 0.37267108
0.30766061 0.34912491 0.69982898
0.32376669 0.60929703 0.61991490
0.32495006 0.23634255 0.58226249
0.58343680 0.34986945 0.43162103
0.26186679 0.50458839 0.73172868
0.55851815 0.65525360 0.36373577
0.33848351 0.10392017 0.64853197
0.20587838 0.23966537 0.49220952
0.63967742 0.27103620 0.31942283
0.68323219 0.37521437 0.53901653
0.11296535 0.51511218 0.72911982
0.31894327 0.53662404 0.86495621
0.43213595 0.72585047 0.32568067
0.66117646 0.68102222 0.25807545
0.60821889 0.70795716 0.49411964
0.25914195 0.65657980 0.56470542
position of ions in cartesian coordinates (Angst):
4.59991460 2.62256210 4.93456800
5.30042290 4.92803950 3.72671080
3.07660610 3.49124910 6.99828980
3.23766690 6.09297030 6.19914900
3.24950060 2.36342550 5.82262490
5.83436800 3.49869450 4.31621030
2.61866790 5.04588390 7.31728680
5.58518150 6.55253600 3.63735770
3.38483510 1.03920170 6.48531970
2.05878380 2.39665370 4.92209520
6.39677420 2.71036200 3.19422830
6.83232190 3.75214370 5.39016530
1.12965350 5.15112180 7.29119820
3.18943270 5.36624040 8.64956210
4.32135950 7.25850470 3.25680670
6.61176460 6.81022220 2.58075450
6.08218890 7.07957160 4.94119640
2.59141950 6.56579800 5.64705420
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4060 (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) : 0.3644049E+03 (-0.1432428E+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 = 879.54253586
-Hartree energ DENC = -2673.92661787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82418495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00144393
eigenvalues EBANDS = -273.75860391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.40487309 eV
energy without entropy = 364.40631702 energy(sigma->0) = 364.40535440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3642328E+03 (-0.3541180E+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 = 879.54253586
-Hartree energ DENC = -2673.92661787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82418495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00410711
eigenvalues EBANDS = -637.99698220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.17204583 eV
energy without entropy = 0.16793873 energy(sigma->0) = 0.17067680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9624454E+02 (-0.9593241E+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 = 879.54253586
-Hartree energ DENC = -2673.92661787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82418495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02456945
eigenvalues EBANDS = -734.26198486
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.07249448 eV
energy without entropy = -96.09706393 energy(sigma->0) = -96.08068430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4193301E+01 (-0.4181994E+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 = 879.54253586
-Hartree energ DENC = -2673.92661787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82418495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02945735
eigenvalues EBANDS = -738.46017332
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.26579504 eV
energy without entropy = -100.29525239 energy(sigma->0) = -100.27561416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8235239E-01 (-0.8231625E-01)
number of electron 50.0000139 magnetization
augmentation part 2.6714567 magnetization
Broyden mixing:
rms(total) = 0.22242E+01 rms(broyden)= 0.22232E+01
rms(prec ) = 0.27356E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2673.92661787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.82418495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02906133
eigenvalues EBANDS = -738.54212969
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.34814743 eV
energy without entropy = -100.37720876 energy(sigma->0) = -100.35783454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.8623419E+01 (-0.3094357E+01)
number of electron 50.0000116 magnetization
augmentation part 2.1103961 magnetization
Broyden mixing:
rms(total) = 0.11708E+01 rms(broyden)= 0.11705E+01
rms(prec ) = 0.13062E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1693
1.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2777.36200364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57315365
PAW double counting = 3108.40757018 -3046.82174023
entropy T*S EENTRO = 0.02977281
eigenvalues EBANDS = -631.72916869
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72472886 eV
energy without entropy = -91.75450167 energy(sigma->0) = -91.73465313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8457364E+00 (-0.1800346E+00)
number of electron 50.0000114 magnetization
augmentation part 2.0239266 magnetization
Broyden mixing:
rms(total) = 0.48361E+00 rms(broyden)= 0.48355E+00
rms(prec ) = 0.59244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.1316 1.3933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2804.16579252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68262959
PAW double counting = 4740.83191891 -4679.35861155
entropy T*S EENTRO = 0.02988609
eigenvalues EBANDS = -606.07671007
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87899249 eV
energy without entropy = -90.90887858 energy(sigma->0) = -90.88895452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3962114E+00 (-0.5555028E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0455657 magnetization
Broyden mixing:
rms(total) = 0.16934E+00 rms(broyden)= 0.16932E+00
rms(prec ) = 0.23469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
2.1774 1.1034 1.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2819.76476148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.93847819
PAW double counting = 5460.81094294 -5399.34294110
entropy T*S EENTRO = 0.02623282
eigenvalues EBANDS = -591.32841954
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48278111 eV
energy without entropy = -90.50901393 energy(sigma->0) = -90.49152538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9710494E-01 (-0.1274944E-01)
number of electron 50.0000115 magnetization
augmentation part 2.0493439 magnetization
Broyden mixing:
rms(total) = 0.44568E-01 rms(broyden)= 0.44544E-01
rms(prec ) = 0.91686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4787
2.3531 1.1172 1.1172 1.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2835.84228456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95550141
PAW double counting = 5756.02996084 -5694.61543247
entropy T*S EENTRO = 0.02368200
eigenvalues EBANDS = -576.11479044
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38567617 eV
energy without entropy = -90.40935817 energy(sigma->0) = -90.39357017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7851925E-02 (-0.4744855E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0401918 magnetization
Broyden mixing:
rms(total) = 0.34747E-01 rms(broyden)= 0.34732E-01
rms(prec ) = 0.63075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4566
2.0220 2.0220 0.9474 1.1458 1.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2843.49530314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.28466855
PAW double counting = 5791.70943666 -5730.30849248
entropy T*S EENTRO = 0.02256738
eigenvalues EBANDS = -568.76838827
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37782424 eV
energy without entropy = -90.40039163 energy(sigma->0) = -90.38534670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.3550197E-02 (-0.1176568E-02)
number of electron 50.0000114 magnetization
augmentation part 2.0451108 magnetization
Broyden mixing:
rms(total) = 0.13939E-01 rms(broyden)= 0.13926E-01
rms(prec ) = 0.38307E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.6026 2.1251 1.0467 1.0467 1.0801 1.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2845.09825681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25337815
PAW double counting = 5744.35638225 -5682.92220113
entropy T*S EENTRO = 0.02295089
eigenvalues EBANDS = -567.17131485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38137444 eV
energy without entropy = -90.40432533 energy(sigma->0) = -90.38902474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2036119E-02 (-0.5323831E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0435921 magnetization
Broyden mixing:
rms(total) = 0.12719E-01 rms(broyden)= 0.12717E-01
rms(prec ) = 0.26073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5430
2.7498 2.6358 0.9233 1.1695 1.1695 1.0763 1.0763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2848.71183364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37769839
PAW double counting = 5751.21768114 -5689.78061353
entropy T*S EENTRO = 0.02199232
eigenvalues EBANDS = -563.68602230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38341056 eV
energy without entropy = -90.40540289 energy(sigma->0) = -90.39074134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4209240E-02 (-0.4387072E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0430038 magnetization
Broyden mixing:
rms(total) = 0.90295E-02 rms(broyden)= 0.90213E-02
rms(prec ) = 0.16407E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5414
3.0450 2.4953 1.5830 0.9268 1.1290 1.1290 1.0115 1.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2850.19149093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37748126
PAW double counting = 5733.26484270 -5671.81640161
entropy T*S EENTRO = 0.02057749
eigenvalues EBANDS = -562.22031577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38761980 eV
energy without entropy = -90.40819729 energy(sigma->0) = -90.39447896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3202781E-02 (-0.1068771E-03)
number of electron 50.0000114 magnetization
augmentation part 2.0424911 magnetization
Broyden mixing:
rms(total) = 0.63380E-02 rms(broyden)= 0.63366E-02
rms(prec ) = 0.10826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6599
3.9778 2.5299 2.1754 1.1571 1.1571 0.9363 0.9752 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.10394500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39808445
PAW double counting = 5738.22954014 -5676.77779190
entropy T*S EENTRO = 0.02010864
eigenvalues EBANDS = -561.33450598
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39082258 eV
energy without entropy = -90.41093122 energy(sigma->0) = -90.39752546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2158072E-02 (-0.5983615E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0428445 magnetization
Broyden mixing:
rms(total) = 0.24525E-02 rms(broyden)= 0.24495E-02
rms(prec ) = 0.55848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8156
5.3826 2.7484 2.3071 0.9234 1.1991 1.1991 1.1697 1.1697 1.0284 1.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.60089928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40175046
PAW double counting = 5735.78420880 -5674.33147329
entropy T*S EENTRO = 0.01997941
eigenvalues EBANDS = -560.84423382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39298065 eV
energy without entropy = -90.41296006 energy(sigma->0) = -90.39964046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2095613E-02 (-0.2869141E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0426785 magnetization
Broyden mixing:
rms(total) = 0.24118E-02 rms(broyden)= 0.24105E-02
rms(prec ) = 0.38821E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7518
5.6329 2.7283 2.3460 1.0421 1.0421 1.1554 1.1554 1.1931 1.1931 0.9380
0.8435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.71374241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39568727
PAW double counting = 5736.69082199 -5675.23909204
entropy T*S EENTRO = 0.01988793
eigenvalues EBANDS = -560.72632606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39507627 eV
energy without entropy = -90.41496420 energy(sigma->0) = -90.40170558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4750629E-03 (-0.4401639E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0428058 magnetization
Broyden mixing:
rms(total) = 0.13645E-02 rms(broyden)= 0.13642E-02
rms(prec ) = 0.25926E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
6.2770 2.8720 2.4438 1.0520 1.0520 1.2017 1.2017 1.3434 1.3434 0.9284
1.0747 1.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.74935146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39487139
PAW double counting = 5736.54128043 -5675.08950176
entropy T*S EENTRO = 0.01971353
eigenvalues EBANDS = -560.69025051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39555133 eV
energy without entropy = -90.41526486 energy(sigma->0) = -90.40212251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 713
total energy-change (2. order) :-0.8383133E-03 (-0.1781371E-04)
number of electron 50.0000114 magnetization
augmentation part 2.0426417 magnetization
Broyden mixing:
rms(total) = 0.14784E-02 rms(broyden)= 0.14768E-02
rms(prec ) = 0.20626E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8745
6.8374 3.4287 2.5733 2.1373 1.0931 1.0931 1.1370 1.1370 0.8973 0.9934
0.9934 1.0240 1.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.76055570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39281773
PAW double counting = 5737.40271702 -5675.95174768
entropy T*S EENTRO = 0.01946481
eigenvalues EBANDS = -560.67677288
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39638964 eV
energy without entropy = -90.41585445 energy(sigma->0) = -90.40287791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.1558685E-03 (-0.2186651E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0426895 magnetization
Broyden mixing:
rms(total) = 0.94722E-03 rms(broyden)= 0.94718E-03
rms(prec ) = 0.13117E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8806
7.1953 3.7969 2.5897 2.1285 1.1596 1.1596 1.0192 1.0192 1.1682 1.1682
1.2032 0.9421 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.73109314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39059853
PAW double counting = 5737.09523721 -5675.64405863
entropy T*S EENTRO = 0.01948933
eigenvalues EBANDS = -560.70440587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39654551 eV
energy without entropy = -90.41603484 energy(sigma->0) = -90.40304196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.8622383E-04 (-0.4120264E-05)
number of electron 50.0000114 magnetization
augmentation part 2.0428734 magnetization
Broyden mixing:
rms(total) = 0.62001E-03 rms(broyden)= 0.61874E-03
rms(prec ) = 0.87735E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
7.5373 4.2022 2.5788 2.4277 1.6057 1.0951 1.0951 0.9957 0.9957 1.1639
1.1639 1.0506 0.9261 0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.70773656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38950310
PAW double counting = 5736.90439020 -5675.45275501
entropy T*S EENTRO = 0.01951851
eigenvalues EBANDS = -560.72723903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39663174 eV
energy without entropy = -90.41615024 energy(sigma->0) = -90.40313791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 420
total energy-change (2. order) :-0.7637881E-04 (-0.8077100E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0428150 magnetization
Broyden mixing:
rms(total) = 0.29473E-03 rms(broyden)= 0.29460E-03
rms(prec ) = 0.44574E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.8735 4.4927 2.7550 2.4676 2.0011 1.0766 1.0766 1.0140 1.0140 1.1709
1.1709 1.0548 1.0548 0.9478 0.8965 0.8965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.70789332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38977842
PAW double counting = 5736.77835078 -5675.32689715
entropy T*S EENTRO = 0.01945714
eigenvalues EBANDS = -560.72719105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39670811 eV
energy without entropy = -90.41616526 energy(sigma->0) = -90.40319383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2324181E-04 (-0.7761924E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0427451 magnetization
Broyden mixing:
rms(total) = 0.17429E-03 rms(broyden)= 0.17383E-03
rms(prec ) = 0.28464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8938
7.9466 4.7052 2.7716 2.4024 2.0911 1.0486 1.0486 1.0137 1.0137 1.1518
1.1518 1.0901 0.9791 0.9791 0.8851 0.9578 0.9578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.70887535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39011884
PAW double counting = 5736.89745805 -5675.44600762
entropy T*S EENTRO = 0.01942482
eigenvalues EBANDS = -560.72653715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39673136 eV
energy without entropy = -90.41615618 energy(sigma->0) = -90.40320630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.9942476E-05 (-0.1615189E-06)
number of electron 50.0000114 magnetization
augmentation part 2.0427451 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.54253586
-Hartree energ DENC = -2851.70366741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38992736
PAW double counting = 5736.87997432 -5675.42843676
entropy T*S EENTRO = 0.01941500
eigenvalues EBANDS = -560.73164086
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39674130 eV
energy without entropy = -90.41615630 energy(sigma->0) = -90.40321297
--------------------------------------------------------------------------------------------------------
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 -79.6395 2 -79.5709 3 -79.5886 4 -79.7404 5 -93.0431
6 -93.0209 7 -93.0134 8 -92.6630 9 -39.5727 10 -39.5599
11 -39.5783 12 -39.6098 13 -39.6483 14 -39.5882 15 -39.6505
16 -39.5450 17 -39.5646 18 -44.0677
E-fermi : -5.7316 XC(G=0): -2.6592 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2642 2.00000
2 -23.9761 2.00000
3 -23.6112 2.00000
4 -23.2837 2.00000
5 -14.0500 2.00000
6 -13.3034 2.00000
7 -12.5100 2.00000
8 -11.5207 2.00000
9 -10.4494 2.00000
10 -9.9224 2.00000
11 -9.3980 2.00000
12 -9.1833 2.00000
13 -8.9920 2.00000
14 -8.7514 2.00000
15 -8.2053 2.00000
16 -8.0589 2.00000
17 -7.8076 2.00000
18 -7.5441 2.00000
19 -7.2493 2.00000
20 -6.9280 2.00000
21 -6.6765 2.00000
22 -6.3833 2.00004
23 -6.3074 2.00036
24 -6.0898 2.02955
25 -5.8863 1.96599
26 -0.0999 0.00000
27 0.2107 0.00000
28 0.5769 0.00000
29 0.6653 0.00000
30 0.7223 0.00000
31 1.1480 0.00000
32 1.4443 0.00000
33 1.5277 0.00000
34 1.6513 0.00000
35 1.6823 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2647 2.00000
2 -23.9766 2.00000
3 -23.6117 2.00000
4 -23.2841 2.00000
5 -14.0502 2.00000
6 -13.3038 2.00000
7 -12.5105 2.00000
8 -11.5212 2.00000
9 -10.4482 2.00000
10 -9.9237 2.00000
11 -9.3999 2.00000
12 -9.1831 2.00000
13 -8.9912 2.00000
14 -8.7522 2.00000
15 -8.2060 2.00000
16 -8.0592 2.00000
17 -7.8083 2.00000
18 -7.5442 2.00000
19 -7.2511 2.00000
20 -6.9292 2.00000
21 -6.6772 2.00000
22 -6.3850 2.00004
23 -6.3089 2.00035
24 -6.0854 2.03129
25 -5.8920 1.98103
26 0.0342 0.00000
27 0.2774 0.00000
28 0.5172 0.00000
29 0.6162 0.00000
30 0.7480 0.00000
31 0.9693 0.00000
32 1.2827 0.00000
33 1.4382 0.00000
34 1.6717 0.00000
35 1.7527 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2648 2.00000
2 -23.9767 2.00000
3 -23.6117 2.00000
4 -23.2841 2.00000
5 -14.0499 2.00000
6 -13.3037 2.00000
7 -12.5115 2.00000
8 -11.5213 2.00000
9 -10.4466 2.00000
10 -9.9237 2.00000
11 -9.4010 2.00000
12 -9.1856 2.00000
13 -8.9906 2.00000
14 -8.7488 2.00000
15 -8.2061 2.00000
16 -8.0624 2.00000
17 -7.8097 2.00000
18 -7.5463 2.00000
19 -7.2488 2.00000
20 -6.9313 2.00000
21 -6.6748 2.00000
22 -6.3848 2.00004
23 -6.3032 2.00040
24 -6.0930 2.02831
25 -5.8840 1.95921
26 -0.0655 0.00000
27 0.2673 0.00000
28 0.5087 0.00000
29 0.6704 0.00000
30 0.9167 0.00000
31 1.0477 0.00000
32 1.1237 0.00000
33 1.5799 0.00000
34 1.6127 0.00000
35 1.6955 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2648 2.00000
2 -23.9767 2.00000
3 -23.6116 2.00000
4 -23.2840 2.00000
5 -14.0503 2.00000
6 -13.3035 2.00000
7 -12.5106 2.00000
8 -11.5213 2.00000
9 -10.4493 2.00000
10 -9.9229 2.00000
11 -9.3988 2.00000
12 -9.1846 2.00000
13 -8.9906 2.00000
14 -8.7534 2.00000
15 -8.2033 2.00000
16 -8.0612 2.00000
17 -7.8078 2.00000
18 -7.5451 2.00000
19 -7.2518 2.00000
20 -6.9284 2.00000
21 -6.6753 2.00000
22 -6.3840 2.00004
23 -6.3087 2.00035
24 -6.0909 2.02913
25 -5.8871 1.96804
26 -0.0584 0.00000
27 0.2289 0.00000
28 0.5375 0.00000
29 0.6998 0.00000
30 0.7567 0.00000
31 1.0918 0.00000
32 1.2871 0.00000
33 1.5159 0.00000
34 1.5181 0.00000
35 1.7507 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2647 2.00000
2 -23.9766 2.00000
3 -23.6116 2.00000
4 -23.2841 2.00000
5 -14.0499 2.00000
6 -13.3036 2.00000
7 -12.5115 2.00000
8 -11.5215 2.00000
9 -10.4451 2.00000
10 -9.9244 2.00000
11 -9.4024 2.00000
12 -9.1848 2.00000
13 -8.9893 2.00000
14 -8.7492 2.00000
15 -8.2063 2.00000
16 -8.0623 2.00000
17 -7.8099 2.00000
18 -7.5456 2.00000
19 -7.2497 2.00000
20 -6.9317 2.00000
21 -6.6747 2.00000
22 -6.3854 2.00004
23 -6.3042 2.00039
24 -6.0878 2.03035
25 -5.8888 1.97270
26 0.0518 0.00000
27 0.3111 0.00000
28 0.5458 0.00000
29 0.6349 0.00000
30 0.8226 0.00000
31 1.0210 0.00000
32 1.1813 0.00000
33 1.3667 0.00000
34 1.4670 0.00000
35 1.6710 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2647 2.00000
2 -23.9765 2.00000
3 -23.6117 2.00000
4 -23.2841 2.00000
5 -14.0500 2.00000
6 -13.3034 2.00000
7 -12.5117 2.00000
8 -11.5213 2.00000
9 -10.4462 2.00000
10 -9.9237 2.00000
11 -9.4014 2.00000
12 -9.1864 2.00000
13 -8.9884 2.00000
14 -8.7504 2.00000
15 -8.2035 2.00000
16 -8.0642 2.00000
17 -7.8093 2.00000
18 -7.5466 2.00000
19 -7.2505 2.00000
20 -6.9309 2.00000
21 -6.6730 2.00000
22 -6.3850 2.00004
23 -6.3040 2.00040
24 -6.0933 2.02821
25 -5.8838 1.95883
26 -0.0569 0.00000
27 0.2769 0.00000
28 0.5781 0.00000
29 0.6968 0.00000
30 0.8449 0.00000
31 1.0612 0.00000
32 1.2715 0.00000
33 1.3726 0.00000
34 1.5487 0.00000
35 1.6539 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2647 2.00000
2 -23.9767 2.00000
3 -23.6116 2.00000
4 -23.2841 2.00000
5 -14.0503 2.00000
6 -13.3035 2.00000
7 -12.5107 2.00000
8 -11.5212 2.00000
9 -10.4479 2.00000
10 -9.9237 2.00000
11 -9.4002 2.00000
12 -9.1839 2.00000
13 -8.9893 2.00000
14 -8.7537 2.00000
15 -8.2035 2.00000
16 -8.0611 2.00000
17 -7.8079 2.00000
18 -7.5444 2.00000
19 -7.2528 2.00000
20 -6.9287 2.00000
21 -6.6755 2.00000
22 -6.3850 2.00004
23 -6.3096 2.00034
24 -6.0855 2.03128
25 -5.8921 1.98123
26 0.0362 0.00000
27 0.2874 0.00000
28 0.5698 0.00000
29 0.6606 0.00000
30 0.8099 0.00000
31 1.0314 0.00000
32 1.2451 0.00000
33 1.3730 0.00000
34 1.4796 0.00000
35 1.6733 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2642 2.00000
2 -23.9763 2.00000
3 -23.6112 2.00000
4 -23.2837 2.00000
5 -14.0498 2.00000
6 -13.3031 2.00000
7 -12.5114 2.00000
8 -11.5211 2.00000
9 -10.4444 2.00000
10 -9.9243 2.00000
11 -9.4024 2.00000
12 -9.1853 2.00000
13 -8.9870 2.00000
14 -8.7503 2.00000
15 -8.2032 2.00000
16 -8.0636 2.00000
17 -7.8092 2.00000
18 -7.5452 2.00000
19 -7.2511 2.00000
20 -6.9306 2.00000
21 -6.6724 2.00000
22 -6.3851 2.00004
23 -6.3045 2.00039
24 -6.0875 2.03048
25 -5.8882 1.97108
26 0.0455 0.00000
27 0.3151 0.00000
28 0.5738 0.00000
29 0.6615 0.00000
30 0.9164 0.00000
31 1.0897 0.00000
32 1.2153 0.00000
33 1.3683 0.00000
34 1.4064 0.00000
35 1.6879 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
13.675 -16.755 -0.031 -0.013 0.006 0.038 0.016 -0.007
-16.755 20.558 0.039 0.017 -0.007 -0.049 -0.021 0.009
-0.031 0.039 -10.238 0.027 -0.049 12.644 -0.036 0.066
-0.013 0.017 0.027 -10.247 0.067 -0.036 12.656 -0.090
0.006 -0.007 -0.049 0.067 -10.324 0.066 -0.090 12.759
0.038 -0.049 12.644 -0.036 0.066 -15.535 0.048 -0.088
0.016 -0.021 -0.036 12.656 -0.090 0.048 -15.551 0.121
-0.007 0.009 0.066 -0.090 12.759 -0.088 0.121 -15.689
total augmentation occupancy for first ion, spin component: 1
3.028 0.583 0.106 0.045 -0.019 0.042 0.018 -0.008
0.583 0.140 0.098 0.042 -0.018 0.019 0.008 -0.003
0.106 0.098 2.283 -0.054 0.099 0.285 -0.036 0.067
0.045 0.042 -0.054 2.310 -0.138 -0.036 0.299 -0.093
-0.019 -0.018 0.099 -0.138 2.454 0.067 -0.093 0.401
0.042 0.019 0.285 -0.036 0.067 0.040 -0.010 0.019
0.018 0.008 -0.036 0.299 -0.093 -0.010 0.045 -0.026
-0.008 -0.003 0.067 -0.093 0.401 0.019 -0.026 0.074
------------------------ 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 -84.78218 924.54882 39.77381 28.45162 -155.71878 -615.71853
Hartree 674.00353 1370.23298 807.45935 16.51499 -76.33738 -458.27251
E(xc) -204.21105 -203.57361 -204.34065 -0.00955 -0.26026 -0.24625
Local -1171.32223 -2851.58086 -1434.16195 -48.40142 218.63451 1068.75746
n-local 15.51628 16.75999 17.15927 -0.38321 -0.34343 0.64276
augment 7.53148 6.65807 7.59049 0.35354 0.73099 -0.10060
Kinetic 752.63337 726.30322 756.26725 3.65179 13.30287 4.66499
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0977610 -3.1183327 -2.7193559 0.1777579 0.0085112 -0.2726885
in kB -4.9631624 -4.9961219 -4.3568905 0.2847996 0.0136365 -0.4368953
external PRESSURE = -4.7720583 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
-----------------------------------------------------------------------------------------------
-.415E+02 0.159E+03 0.521E+02 0.438E+02 -.172E+03 -.574E+02 -.239E+01 0.125E+02 0.533E+01 -.674E-03 0.307E-03 0.605E-03
-.151E+02 -.419E+02 0.130E+03 -.103E+01 0.385E+02 -.140E+03 0.161E+02 0.354E+01 0.997E+01 -.116E-02 0.556E-03 -.191E-03
0.497E+02 0.827E+02 -.162E+03 -.439E+02 -.903E+02 0.180E+03 -.580E+01 0.786E+01 -.173E+02 -.100E-02 0.161E-02 0.101E-02
-.121E+02 -.159E+03 -.646E+01 0.504E+02 0.161E+03 0.768E+01 -.383E+02 -.130E+01 -.139E+01 -.420E-03 0.482E-03 0.165E-02
0.983E+02 0.146E+03 0.699E+01 -.101E+03 -.148E+03 -.722E+01 0.250E+01 0.234E+01 0.167E+00 -.373E-03 0.379E-03 0.632E-03
-.158E+03 0.643E+02 0.334E+02 0.162E+03 -.650E+02 -.337E+02 -.383E+01 0.611E+00 0.277E+00 -.284E-03 0.498E-03 0.138E-03
0.973E+02 -.540E+02 -.136E+03 -.995E+02 0.560E+02 0.138E+03 0.220E+01 -.230E+01 -.189E+01 -.371E-03 0.913E-03 0.421E-03
-.485E+02 -.142E+03 0.487E+02 0.498E+02 0.145E+03 -.487E+02 -.133E+01 -.340E+01 -.886E-03 -.495E-03 -.448E-04 0.120E-03
0.445E+01 0.458E+02 -.204E+02 -.415E+01 -.486E+02 0.218E+02 -.296E+00 0.284E+01 -.143E+01 -.116E-03 -.119E-03 0.146E-03
0.441E+02 0.156E+02 0.272E+02 -.466E+02 -.155E+02 -.291E+02 0.249E+01 -.577E-01 0.188E+01 -.802E-04 0.110E-03 0.109E-03
-.294E+02 0.284E+02 0.363E+02 0.306E+02 -.301E+02 -.387E+02 -.120E+01 0.171E+01 0.244E+01 -.104E-04 0.559E-04 -.427E-04
-.451E+02 0.109E+01 -.270E+02 0.472E+02 -.560E+00 0.293E+02 -.210E+01 -.529E+00 -.229E+01 0.773E-04 0.124E-03 0.180E-03
0.496E+02 -.824E+01 -.126E+02 -.527E+02 0.842E+01 0.126E+02 0.311E+01 -.205E+00 0.331E-01 0.119E-03 0.122E-03 0.126E-03
-.644E+01 -.148E+02 -.473E+02 0.768E+01 0.155E+02 0.501E+02 -.124E+01 -.686E+00 -.289E+01 -.148E-03 0.108E-03 -.839E-04
0.237E+02 -.301E+02 0.209E+02 -.262E+02 0.314E+02 -.216E+02 0.257E+01 -.147E+01 0.796E+00 -.120E-03 -.471E-04 0.210E-04
-.295E+02 -.185E+02 0.301E+02 0.316E+02 0.190E+02 -.322E+02 -.210E+01 -.534E+00 0.218E+01 -.417E-04 -.217E-04 -.949E-04
-.242E+02 -.284E+02 -.238E+02 0.252E+02 0.295E+02 0.265E+02 -.101E+01 -.110E+01 -.273E+01 -.123E-03 -.219E-04 0.130E-03
0.676E+02 -.616E+02 0.520E+02 -.728E+02 0.657E+02 -.568E+02 0.529E+01 -.413E+01 0.478E+01 0.136E-03 -.166E-03 0.411E-03
-----------------------------------------------------------------------------------------------
0.254E+02 -.156E+02 0.208E+01 0.284E-13 -.711E-13 0.639E-13 -.254E+02 0.156E+02 -.209E+01 -.509E-02 0.484E-02 0.529E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.59991 2.62256 4.93457 -0.054478 -0.037394 -0.019682
5.30042 4.92804 3.72671 -0.030768 0.130927 -0.070355
3.07661 3.49125 6.99829 -0.054643 0.321062 0.091876
3.23767 6.09297 6.19915 -0.042868 0.213016 -0.169352
3.24950 2.36343 5.82262 -0.040018 -0.092022 -0.057169
5.83437 3.49869 4.31621 -0.062404 -0.057551 0.014241
2.61867 5.04588 7.31729 -0.043287 -0.329920 0.165629
5.58518 6.55254 3.63736 -0.023979 0.050132 -0.018568
3.38484 1.03920 6.48532 0.008933 0.021689 -0.003933
2.05878 2.39665 4.92210 0.054394 0.010853 -0.018914
6.39677 2.71036 3.19423 0.073384 -0.047405 -0.040217
6.83232 3.75214 5.39017 0.067481 0.000428 0.041445
1.12965 5.15112 7.29120 -0.008581 -0.023309 0.020542
3.18943 5.36624 8.64956 0.001539 0.018733 -0.020753
4.32136 7.25850 3.25681 0.043981 -0.102264 0.042426
6.61176 6.81022 2.58075 -0.023806 0.003068 0.014933
6.08219 7.07957 4.94120 0.011199 -0.007428 -0.002005
2.59142 6.56580 5.64705 0.123921 -0.072615 0.029856
-----------------------------------------------------------------------------------
total drift: -0.001128 0.016297 -0.001690
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3967412993 eV
energy without entropy= -90.4161562980 energy(sigma->0) = -90.40321297
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.985 0.004 4.222
2 1.234 2.974 0.005 4.213
3 1.237 2.971 0.005 4.213
4 1.245 2.946 0.011 4.201
5 0.670 0.959 0.311 1.940
6 0.670 0.963 0.314 1.948
7 0.675 0.961 0.298 1.933
8 0.686 0.974 0.201 1.861
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
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): 159.836
User time (sec): 158.964
System time (sec): 0.872
Elapsed time (sec): 160.022
Maximum memory used (kb): 890160.
Average memory used (kb): N/A
Minor page faults: 155918
Major page faults: 0
Voluntary context switches: 2506