./iterations/neb0_image04_iter212_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 06:23:14
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 0.257 0.489- 6 1.63 5 1.64
2 0.549 0.504 0.421- 6 1.62 8 1.64
3 0.290 0.348 0.678- 5 1.65 7 1.65
4 0.267 0.583 0.559- 18 0.97 7 1.65
5 0.326 0.229 0.570- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.593 0.349 0.446- 11 1.48 12 1.49 2 1.62 1 1.63
7 0.248 0.505 0.704- 14 1.49 13 1.50 3 1.65 4 1.65
8 0.572 0.665 0.400- 15 1.48 16 1.48 17 1.49 2 1.64
9 0.342 0.102 0.648- 5 1.49
10 0.216 0.217 0.469- 5 1.49
11 0.646 0.292 0.320- 6 1.48
12 0.697 0.345 0.552- 6 1.49
13 0.106 0.516 0.748- 7 1.50
14 0.344 0.558 0.805- 7 1.49
15 0.443 0.733 0.426- 8 1.48
16 0.613 0.691 0.260- 8 1.48
17 0.678 0.714 0.491- 8 1.49
18 0.214 0.663 0.545- 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)
0.465165000 0.257428370 0.488726390
0.549098240 0.503699680 0.421328560
0.290217200 0.347979070 0.677714350
0.266764760 0.583371800 0.559464140
0.325869930 0.228712920 0.569973900
0.592963540 0.349343360 0.445510980
0.248330150 0.505286000 0.703825370
0.571641390 0.664838230 0.399777060
0.341960090 0.102331760 0.647718740
0.216424570 0.216574650 0.469139860
0.646451090 0.291667470 0.320252360
0.696543300 0.345291570 0.552231000
0.106047570 0.516261080 0.748440040
0.344329410 0.557749720 0.805350330
0.442810200 0.733309190 0.425641780
0.613453150 0.690848280 0.259777830
0.678402130 0.714470580 0.491149090
0.213614290 0.663354120 0.545036380
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)
0.46516500 0.25742837 0.48872639
0.54909824 0.50369968 0.42132856
0.29021720 0.34797907 0.67771435
0.26676476 0.58337180 0.55946414
0.32586993 0.22871292 0.56997390
0.59296354 0.34934336 0.44551098
0.24833015 0.50528600 0.70382537
0.57164139 0.66483823 0.39977706
0.34196009 0.10233176 0.64771874
0.21642457 0.21657465 0.46913986
0.64645109 0.29166747 0.32025236
0.69654330 0.34529157 0.55223100
0.10604757 0.51626108 0.74844004
0.34432941 0.55774972 0.80535033
0.44281020 0.73330919 0.42564178
0.61345315 0.69084828 0.25977783
0.67840213 0.71447058 0.49114909
0.21361429 0.66335412 0.54503638
position of ions in cartesian coordinates (Angst):
4.65165000 2.57428370 4.88726390
5.49098240 5.03699680 4.21328560
2.90217200 3.47979070 6.77714350
2.66764760 5.83371800 5.59464140
3.25869930 2.28712920 5.69973900
5.92963540 3.49343360 4.45510980
2.48330150 5.05286000 7.03825370
5.71641390 6.64838230 3.99777060
3.41960090 1.02331760 6.47718740
2.16424570 2.16574650 4.69139860
6.46451090 2.91667470 3.20252360
6.96543300 3.45291570 5.52231000
1.06047570 5.16261080 7.48440040
3.44329410 5.57749720 8.05350330
4.42810200 7.33309190 4.25641780
6.13453150 6.90848280 2.59777830
6.78402130 7.14470580 4.91149090
2.13614290 6.63354120 5.45036380
--------------------------------------------------------------------------------------------------------
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 1338
Maximum index for augmentation-charges 4065 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3654081E+03 (-0.1432888E+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 = 913.78447663
-Hartree energ DENC = -2707.01727355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87659812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00203704
eigenvalues EBANDS = -273.95846276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.40811939 eV
energy without entropy = 365.41015643 energy(sigma->0) = 365.40879840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3636023E+03 (-0.3511919E+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 = 913.78447663
-Hartree energ DENC = -2707.01727355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87659812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00497748
eigenvalues EBANDS = -637.56779216
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.80580452 eV
energy without entropy = 1.80082704 energy(sigma->0) = 1.80414536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9778816E+02 (-0.9748525E+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 = 913.78447663
-Hartree energ DENC = -2707.01727355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87659812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02455192
eigenvalues EBANDS = -735.37552641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.98235530 eV
energy without entropy = -96.00690722 energy(sigma->0) = -95.99053927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4322001E+01 (-0.4312626E+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 = 913.78447663
-Hartree energ DENC = -2707.01727355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87659812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02850170
eigenvalues EBANDS = -739.70147746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30435657 eV
energy without entropy = -100.33285826 energy(sigma->0) = -100.31385713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8362650E-01 (-0.8359271E-01)
number of electron 50.0000038 magnetization
augmentation part 2.6818616 magnetization
Broyden mixing:
rms(total) = 0.22362E+01 rms(broyden)= 0.22351E+01
rms(prec ) = 0.27499E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2707.01727355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87659812
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02834019
eigenvalues EBANDS = -739.78494245
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.38798307 eV
energy without entropy = -100.41632326 energy(sigma->0) = -100.39742980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 690
total energy-change (2. order) : 0.8712991E+01 (-0.3116498E+01)
number of electron 50.0000031 magnetization
augmentation part 2.1170511 magnetization
Broyden mixing:
rms(total) = 0.11711E+01 rms(broyden)= 0.11707E+01
rms(prec ) = 0.13096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1712
1.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2811.32389761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63727354
PAW double counting = 3120.00859323 -3058.44288721
entropy T*S EENTRO = 0.02577380
eigenvalues EBANDS = -631.99947567
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67499210 eV
energy without entropy = -91.70076590 energy(sigma->0) = -91.68358336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8700510E+00 (-0.1772246E+00)
number of electron 50.0000027 magnetization
augmentation part 2.0349842 magnetization
Broyden mixing:
rms(total) = 0.48402E+00 rms(broyden)= 0.48394E+00
rms(prec ) = 0.59534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
1.1184 1.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2838.19366436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.74914389
PAW double counting = 4754.52291073 -4693.07680924
entropy T*S EENTRO = 0.02617396
eigenvalues EBANDS = -606.25232390
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.80494109 eV
energy without entropy = -90.83111505 energy(sigma->0) = -90.81366574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4151051E+00 (-0.5546231E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0540250 magnetization
Broyden mixing:
rms(total) = 0.17198E+00 rms(broyden)= 0.17195E+00
rms(prec ) = 0.23788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
2.1623 1.0835 1.0835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2854.59618913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.04960226
PAW double counting = 5494.57385353 -5433.14392454
entropy T*S EENTRO = 0.02460670
eigenvalues EBANDS = -590.71741259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38983595 eV
energy without entropy = -90.41444265 energy(sigma->0) = -90.39803818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.9234152E-01 (-0.1547513E-01)
number of electron 50.0000029 magnetization
augmentation part 2.0613621 magnetization
Broyden mixing:
rms(total) = 0.50909E-01 rms(broyden)= 0.50874E-01
rms(prec ) = 0.10057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.2592 1.1512 1.1512 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2869.91938897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.01362002
PAW double counting = 5811.70914717 -5750.33068970
entropy T*S EENTRO = 0.02596181
eigenvalues EBANDS = -576.21577260
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29749444 eV
energy without entropy = -90.32345625 energy(sigma->0) = -90.30614837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1084096E-01 (-0.3577873E-02)
number of electron 50.0000029 magnetization
augmentation part 2.0523330 magnetization
Broyden mixing:
rms(total) = 0.33497E-01 rms(broyden)= 0.33486E-01
rms(prec ) = 0.67973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
2.1322 1.8880 1.0636 1.0636 0.8296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2876.42703273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30042983
PAW double counting = 5844.27843825 -5782.91664408
entropy T*S EENTRO = 0.02515684
eigenvalues EBANDS = -569.96662941
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28665347 eV
energy without entropy = -90.31181032 energy(sigma->0) = -90.29503909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.1903756E-02 (-0.7022419E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0500683 magnetization
Broyden mixing:
rms(total) = 0.17251E-01 rms(broyden)= 0.17239E-01
rms(prec ) = 0.43150E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
2.4296 2.4296 1.0867 1.0867 0.8946 0.8946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2880.50275158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39597866
PAW double counting = 5812.53146805 -5751.14596635
entropy T*S EENTRO = 0.02464863
eigenvalues EBANDS = -566.01156247
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28855723 eV
energy without entropy = -90.31320586 energy(sigma->0) = -90.29677344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.3146175E-02 (-0.2894049E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0513503 magnetization
Broyden mixing:
rms(total) = 0.11750E-01 rms(broyden)= 0.11733E-01
rms(prec ) = 0.26674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.5513 2.5513 1.1773 1.1773 0.9991 0.8237 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2883.71834275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47095507
PAW double counting = 5787.56801902 -5726.16232527
entropy T*S EENTRO = 0.02543526
eigenvalues EBANDS = -562.89507257
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29170341 eV
energy without entropy = -90.31713867 energy(sigma->0) = -90.30018183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 620
total energy-change (2. order) :-0.3419671E-02 (-0.1353651E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0526715 magnetization
Broyden mixing:
rms(total) = 0.97815E-02 rms(broyden)= 0.97734E-02
rms(prec ) = 0.19062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5949
3.4708 2.4019 2.0116 1.1530 1.1530 0.9933 0.7878 0.7878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2885.00734489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47976527
PAW double counting = 5773.84489868 -5712.42845361
entropy T*S EENTRO = 0.02488484
eigenvalues EBANDS = -561.62850119
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29512308 eV
energy without entropy = -90.32000792 energy(sigma->0) = -90.30341802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.4174720E-02 (-0.2060609E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0514248 magnetization
Broyden mixing:
rms(total) = 0.50051E-02 rms(broyden)= 0.49983E-02
rms(prec ) = 0.93398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
4.1007 2.5032 2.0896 1.1300 1.1300 0.9284 0.9284 0.7485 0.7485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2886.95060867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51822806
PAW double counting = 5779.20268249 -5717.78690608
entropy T*S EENTRO = 0.02514522
eigenvalues EBANDS = -559.72746664
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29929780 eV
energy without entropy = -90.32444302 energy(sigma->0) = -90.30767954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.1282703E-02 (-0.2450713E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0512493 magnetization
Broyden mixing:
rms(total) = 0.38863E-02 rms(broyden)= 0.38858E-02
rms(prec ) = 0.72056E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7047
4.5997 2.5196 2.5196 1.2279 1.2279 1.2235 1.2235 0.9633 0.7709 0.7709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.03579857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51025456
PAW double counting = 5776.02082716 -5714.60353603
entropy T*S EENTRO = 0.02508863
eigenvalues EBANDS = -559.63704408
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30058050 eV
energy without entropy = -90.32566913 energy(sigma->0) = -90.30894337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.2935269E-02 (-0.1083659E-03)
number of electron 50.0000029 magnetization
augmentation part 2.0515805 magnetization
Broyden mixing:
rms(total) = 0.48093E-02 rms(broyden)= 0.48060E-02
rms(prec ) = 0.66489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6676
5.3457 2.6680 2.2007 1.5100 0.9888 0.9888 1.0740 1.0740 0.9446 0.7742
0.7742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.28695850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50625064
PAW double counting = 5776.00533139 -5714.58789204
entropy T*S EENTRO = 0.02511336
eigenvalues EBANDS = -559.38498844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30351577 eV
energy without entropy = -90.32862913 energy(sigma->0) = -90.31188689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2808949E-03 (-0.1435192E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0515084 magnetization
Broyden mixing:
rms(total) = 0.33950E-02 rms(broyden)= 0.33948E-02
rms(prec ) = 0.47429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7079
5.7929 2.8981 2.3001 1.8628 1.1496 1.1496 0.9557 0.9557 0.9918 0.9152
0.7618 0.7618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.25622381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50241641
PAW double counting = 5775.03324784 -5713.61588469
entropy T*S EENTRO = 0.02507476
eigenvalues EBANDS = -559.41205499
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30379666 eV
energy without entropy = -90.32887143 energy(sigma->0) = -90.31215492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.6567293E-03 (-0.2307430E-04)
number of electron 50.0000029 magnetization
augmentation part 2.0514343 magnetization
Broyden mixing:
rms(total) = 0.10438E-02 rms(broyden)= 0.10396E-02
rms(prec ) = 0.17813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7646
6.3325 3.0820 2.4718 1.6561 1.6561 1.0143 1.0143 1.1577 1.1577 0.9309
0.9309 0.7676 0.7676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.28939014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50137340
PAW double counting = 5776.82739636 -5715.41011857
entropy T*S EENTRO = 0.02508194
eigenvalues EBANDS = -559.37842420
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30445339 eV
energy without entropy = -90.32953533 energy(sigma->0) = -90.31281404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.4685464E-03 (-0.7223712E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0513887 magnetization
Broyden mixing:
rms(total) = 0.11373E-02 rms(broyden)= 0.11366E-02
rms(prec ) = 0.15187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8274
7.0298 3.6639 2.5186 2.2494 0.9853 0.9853 1.4608 1.1443 1.1443 0.7698
0.7698 1.0111 0.9258 0.9258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.27891999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50056020
PAW double counting = 5776.90594264 -5715.48862016
entropy T*S EENTRO = 0.02506757
eigenvalues EBANDS = -559.38858003
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30492194 eV
energy without entropy = -90.32998950 energy(sigma->0) = -90.31327779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1408254E-03 (-0.9200493E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0514189 magnetization
Broyden mixing:
rms(total) = 0.84987E-03 rms(broyden)= 0.84984E-03
rms(prec ) = 0.11069E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8877
7.4399 4.0513 2.5420 2.4164 1.5402 1.5402 1.0346 1.0346 1.1598 1.1598
0.7682 0.7682 0.9405 0.9405 0.9799
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.26509019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49949533
PAW double counting = 5776.36978238 -5714.95228745
entropy T*S EENTRO = 0.02507396
eigenvalues EBANDS = -559.40166462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30506276 eV
energy without entropy = -90.33013672 energy(sigma->0) = -90.31342075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.9114650E-04 (-0.3007441E-05)
number of electron 50.0000029 magnetization
augmentation part 2.0514132 magnetization
Broyden mixing:
rms(total) = 0.41824E-03 rms(broyden)= 0.41732E-03
rms(prec ) = 0.55287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8886
7.5657 4.5296 2.6867 2.5148 1.8969 1.0405 1.0405 1.1949 1.1949 1.1431
1.0055 1.0055 0.7685 0.7685 0.9769 0.8858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.25838708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49929669
PAW double counting = 5775.98224977 -5714.56472636
entropy T*S EENTRO = 0.02507627
eigenvalues EBANDS = -559.40829102
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30515391 eV
energy without entropy = -90.33023018 energy(sigma->0) = -90.31351267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.2505934E-04 (-0.3430028E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0513998 magnetization
Broyden mixing:
rms(total) = 0.29523E-03 rms(broyden)= 0.29520E-03
rms(prec ) = 0.37072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8729
7.7477 4.6482 2.7437 2.5054 2.0242 1.0557 1.0557 1.1305 1.1305 1.1283
1.1283 1.2098 0.7681 0.7681 0.9381 0.9381 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.26064558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49962468
PAW double counting = 5776.10114750 -5714.68371465
entropy T*S EENTRO = 0.02507394
eigenvalues EBANDS = -559.40629268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30517897 eV
energy without entropy = -90.33025291 energy(sigma->0) = -90.31353695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 471
total energy-change (2. order) :-0.6888289E-05 (-0.2221015E-06)
number of electron 50.0000029 magnetization
augmentation part 2.0513998 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 913.78447663
-Hartree energ DENC = -2887.26130974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49971127
PAW double counting = 5776.05239792 -5714.63498333
entropy T*S EENTRO = 0.02507414
eigenvalues EBANDS = -559.40570395
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.30518586 eV
energy without entropy = -90.33026000 energy(sigma->0) = -90.31354390
--------------------------------------------------------------------------------------------------------
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 -79.6833 2 -79.6206 3 -79.5402 4 -79.5376 5 -93.0819
6 -93.0111 7 -92.9384 8 -92.6178 9 -39.6001 10 -39.5541
11 -39.5776 12 -39.5705 13 -39.5439 14 -39.4107 15 -39.5832
16 -39.5935 17 -39.6418 18 -43.9376
E-fermi : -5.6824 XC(G=0): -2.6614 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1687 2.00000
2 -23.9643 2.00000
3 -23.5884 2.00000
4 -23.2710 2.00000
5 -14.0995 2.00000
6 -13.3699 2.00000
7 -12.5053 2.00000
8 -11.4397 2.00000
9 -10.4331 2.00000
10 -9.8629 2.00000
11 -9.3539 2.00000
12 -9.3004 2.00000
13 -8.7874 2.00000
14 -8.6934 2.00000
15 -8.3849 2.00000
16 -8.0771 2.00000
17 -7.8406 2.00000
18 -7.2858 2.00000
19 -7.1790 2.00000
20 -7.1106 2.00000
21 -6.6937 2.00000
22 -6.3892 2.00001
23 -6.1809 2.00239
24 -5.8800 2.04759
25 -5.8309 1.94754
26 -0.0825 0.00000
27 0.2002 0.00000
28 0.4870 0.00000
29 0.6527 0.00000
30 0.9737 0.00000
31 1.1597 0.00000
32 1.4069 0.00000
33 1.5056 0.00000
34 1.6167 0.00000
35 1.8245 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9646 2.00000
3 -23.5889 2.00000
4 -23.2716 2.00000
5 -14.0997 2.00000
6 -13.3702 2.00000
7 -12.5056 2.00000
8 -11.4407 2.00000
9 -10.4316 2.00000
10 -9.8639 2.00000
11 -9.3554 2.00000
12 -9.3021 2.00000
13 -8.7873 2.00000
14 -8.6919 2.00000
15 -8.3854 2.00000
16 -8.0785 2.00000
17 -7.8414 2.00000
18 -7.2854 2.00000
19 -7.1790 2.00000
20 -7.1125 2.00000
21 -6.6950 2.00000
22 -6.3912 2.00001
23 -6.1820 2.00234
24 -5.8764 2.04343
25 -5.8367 1.96483
26 0.1125 0.00000
27 0.2452 0.00000
28 0.4814 0.00000
29 0.5677 0.00000
30 0.9053 0.00000
31 1.0193 0.00000
32 1.3481 0.00000
33 1.4427 0.00000
34 1.6599 0.00000
35 1.6962 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1691 2.00000
2 -23.9647 2.00000
3 -23.5890 2.00000
4 -23.2717 2.00000
5 -14.0993 2.00000
6 -13.3703 2.00000
7 -12.5070 2.00000
8 -11.4405 2.00000
9 -10.4285 2.00000
10 -9.8656 2.00000
11 -9.3604 2.00000
12 -9.3004 2.00000
13 -8.7866 2.00000
14 -8.6874 2.00000
15 -8.3872 2.00000
16 -8.0788 2.00000
17 -7.8456 2.00000
18 -7.2816 2.00000
19 -7.1833 2.00000
20 -7.1113 2.00000
21 -6.6941 2.00000
22 -6.3856 2.00001
23 -6.1856 2.00216
24 -5.8809 2.04861
25 -5.8280 1.93844
26 -0.0058 0.00000
27 0.2643 0.00000
28 0.4854 0.00000
29 0.7011 0.00000
30 0.8813 0.00000
31 1.0414 0.00000
32 1.1318 0.00000
33 1.5784 0.00000
34 1.7384 0.00000
35 1.7638 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9647 2.00000
3 -23.5888 2.00000
4 -23.2716 2.00000
5 -14.0998 2.00000
6 -13.3701 2.00000
7 -12.5057 2.00000
8 -11.4404 2.00000
9 -10.4331 2.00000
10 -9.8635 2.00000
11 -9.3541 2.00000
12 -9.3012 2.00000
13 -8.7876 2.00000
14 -8.6936 2.00000
15 -8.3853 2.00000
16 -8.0786 2.00000
17 -7.8410 2.00000
18 -7.2861 2.00000
19 -7.1792 2.00000
20 -7.1120 2.00000
21 -6.6945 2.00000
22 -6.3896 2.00001
23 -6.1820 2.00234
24 -5.8800 2.04764
25 -5.8324 1.95221
26 -0.0305 0.00000
27 0.2267 0.00000
28 0.5530 0.00000
29 0.6940 0.00000
30 0.7220 0.00000
31 1.2514 0.00000
32 1.3519 0.00000
33 1.4448 0.00000
34 1.6000 0.00000
35 1.6654 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1691 2.00000
2 -23.9646 2.00000
3 -23.5890 2.00000
4 -23.2717 2.00000
5 -14.0993 2.00000
6 -13.3703 2.00000
7 -12.5069 2.00000
8 -11.4407 2.00000
9 -10.4266 2.00000
10 -9.8662 2.00000
11 -9.3612 2.00000
12 -9.3018 2.00000
13 -8.7860 2.00000
14 -8.6852 2.00000
15 -8.3873 2.00000
16 -8.0796 2.00000
17 -7.8458 2.00000
18 -7.2807 2.00000
19 -7.1828 2.00000
20 -7.1126 2.00000
21 -6.6947 2.00000
22 -6.3872 2.00001
23 -6.1859 2.00214
24 -5.8767 2.04376
25 -5.8327 1.95304
26 0.1776 0.00000
27 0.3202 0.00000
28 0.5295 0.00000
29 0.5724 0.00000
30 0.8341 0.00000
31 1.0240 0.00000
32 1.2040 0.00000
33 1.3845 0.00000
34 1.4411 0.00000
35 1.7282 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1691 2.00000
2 -23.9647 2.00000
3 -23.5888 2.00000
4 -23.2716 2.00000
5 -14.0993 2.00000
6 -13.3702 2.00000
7 -12.5070 2.00000
8 -11.4405 2.00000
9 -10.4281 2.00000
10 -9.8659 2.00000
11 -9.3601 2.00000
12 -9.3008 2.00000
13 -8.7862 2.00000
14 -8.6870 2.00000
15 -8.3871 2.00000
16 -8.0797 2.00000
17 -7.8454 2.00000
18 -7.2815 2.00000
19 -7.1827 2.00000
20 -7.1117 2.00000
21 -6.6939 2.00000
22 -6.3853 2.00001
23 -6.1860 2.00214
24 -5.8805 2.04823
25 -5.8288 1.94096
26 0.0142 0.00000
27 0.3186 0.00000
28 0.5083 0.00000
29 0.7023 0.00000
30 0.8585 0.00000
31 0.9880 0.00000
32 1.2976 0.00000
33 1.4303 0.00000
34 1.5420 0.00000
35 1.6387 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1693 2.00000
2 -23.9646 2.00000
3 -23.5887 2.00000
4 -23.2716 2.00000
5 -14.0998 2.00000
6 -13.3702 2.00000
7 -12.5057 2.00000
8 -11.4407 2.00000
9 -10.4312 2.00000
10 -9.8642 2.00000
11 -9.3551 2.00000
12 -9.3027 2.00000
13 -8.7871 2.00000
14 -8.6914 2.00000
15 -8.3854 2.00000
16 -8.0793 2.00000
17 -7.8412 2.00000
18 -7.2850 2.00000
19 -7.1787 2.00000
20 -7.1131 2.00000
21 -6.6949 2.00000
22 -6.3909 2.00001
23 -6.1822 2.00233
24 -5.8756 2.04240
25 -5.8375 1.96684
26 0.1081 0.00000
27 0.2758 0.00000
28 0.5562 0.00000
29 0.6736 0.00000
30 0.9447 0.00000
31 0.9613 0.00000
32 1.2399 0.00000
33 1.3652 0.00000
34 1.5130 0.00000
35 1.6361 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1687 2.00000
2 -23.9643 2.00000
3 -23.5885 2.00000
4 -23.2713 2.00000
5 -14.0992 2.00000
6 -13.3701 2.00000
7 -12.5067 2.00000
8 -11.4404 2.00000
9 -10.4261 2.00000
10 -9.8661 2.00000
11 -9.3608 2.00000
12 -9.3019 2.00000
13 -8.7853 2.00000
14 -8.6847 2.00000
15 -8.3867 2.00000
16 -8.0801 2.00000
17 -7.8453 2.00000
18 -7.2798 2.00000
19 -7.1816 2.00000
20 -7.1124 2.00000
21 -6.6939 2.00000
22 -6.3861 2.00001
23 -6.1858 2.00215
24 -5.8757 2.04255
25 -5.8330 1.95387
26 0.1620 0.00000
27 0.3620 0.00000
28 0.5794 0.00000
29 0.6037 0.00000
30 0.8832 0.00000
31 1.0695 0.00000
32 1.1586 0.00000
33 1.3391 0.00000
34 1.5002 0.00000
35 1.6410 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.031 -0.019 0.005 0.039 0.024 -0.006
-16.763 20.569 0.040 0.024 -0.006 -0.050 -0.030 0.007
-0.031 0.040 -10.252 0.021 -0.054 12.663 -0.028 0.073
-0.019 0.024 0.021 -10.245 0.058 -0.028 12.654 -0.078
0.005 -0.006 -0.054 0.058 -10.340 0.073 -0.078 12.781
0.039 -0.050 12.663 -0.028 0.073 -15.561 0.038 -0.098
0.024 -0.030 -0.028 12.654 -0.078 0.038 -15.549 0.105
-0.006 0.007 0.073 -0.078 12.781 -0.098 0.105 -15.720
total augmentation occupancy for first ion, spin component: 1
3.028 0.582 0.110 0.063 -0.015 0.044 0.026 -0.006
0.582 0.141 0.101 0.061 -0.015 0.019 0.012 -0.003
0.110 0.101 2.288 -0.046 0.111 0.290 -0.029 0.074
0.063 0.061 -0.046 2.285 -0.118 -0.029 0.283 -0.080
-0.015 -0.015 0.111 -0.118 2.472 0.074 -0.080 0.412
0.044 0.019 0.290 -0.029 0.074 0.041 -0.009 0.021
0.026 0.012 -0.029 0.283 -0.080 -0.009 0.041 -0.022
-0.006 -0.003 0.074 -0.080 0.412 0.021 -0.022 0.077
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 220.54223 1022.99006 -329.74989 -37.98932 -154.14649 -588.66956
Hartree 965.30931 1421.77855 500.17518 -17.62084 -96.80713 -427.14222
E(xc) -204.43040 -203.47128 -204.57936 -0.11734 -0.15996 -0.33772
Local -1773.77360 -2988.27288 -764.53462 45.62905 243.26583 1004.40349
n-local 16.35075 15.87481 16.38124 -0.44787 -0.21716 0.54166
augment 7.84480 6.10843 8.06801 0.71417 0.37064 0.33595
Kinetic 757.77330 714.69732 764.42739 9.93596 7.12782 10.45207
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8505408 -2.7619305 -2.2789941 0.1038168 -0.5664432 -0.4163282
in kB -4.5670718 -4.4251024 -3.6513526 0.1663330 -0.9075424 -0.6670315
external PRESSURE = -4.2145090 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
-----------------------------------------------------------------------------------------------
-.463E+02 0.163E+03 0.637E+02 0.482E+02 -.176E+03 -.714E+02 -.196E+01 0.128E+02 0.780E+01 0.270E-03 -.736E-03 -.275E-03
-.510E+02 -.610E+02 0.772E+02 0.371E+02 0.605E+02 -.779E+02 0.138E+02 0.546E+00 0.628E+00 0.277E-03 -.238E-03 0.136E-03
0.668E+02 0.838E+02 -.165E+03 -.653E+02 -.911E+02 0.181E+03 -.160E+01 0.733E+01 -.160E+02 -.103E-03 -.212E-03 0.118E-03
0.621E+02 -.120E+03 0.747E+02 -.366E+02 0.102E+03 -.969E+02 -.257E+02 0.179E+02 0.222E+02 0.762E-03 -.793E-03 -.460E-04
0.875E+02 0.153E+03 0.390E+01 -.898E+02 -.156E+03 -.452E+01 0.215E+01 0.292E+01 0.744E+00 0.145E-03 -.219E-03 -.369E-04
-.157E+03 0.680E+02 0.393E+02 0.161E+03 -.689E+02 -.399E+02 -.384E+01 0.768E+00 0.692E+00 0.169E-03 -.826E-03 0.886E-04
0.753E+02 -.706E+02 -.155E+03 -.762E+02 0.731E+02 0.156E+03 0.102E+01 -.282E+01 -.165E+01 0.710E-04 -.694E-04 -.201E-03
-.519E+02 -.145E+03 0.461E+02 0.522E+02 0.148E+03 -.469E+02 -.372E+00 -.354E+01 0.811E+00 -.196E-04 0.648E-03 -.344E-04
0.280E+01 0.446E+02 -.241E+02 -.244E+01 -.472E+02 0.257E+02 -.341E+00 0.266E+01 -.165E+01 0.550E-06 -.981E-04 0.514E-05
0.401E+02 0.203E+02 0.307E+02 -.423E+02 -.205E+02 -.328E+02 0.229E+01 0.245E+00 0.213E+01 -.202E-04 -.576E-04 -.207E-04
-.283E+02 0.228E+02 0.412E+02 0.295E+02 -.241E+02 -.441E+02 -.116E+01 0.126E+01 0.272E+01 0.397E-04 -.143E-03 -.540E-05
-.434E+02 0.892E+01 -.273E+02 0.456E+02 -.903E+01 0.296E+02 -.220E+01 0.857E-01 -.225E+01 0.511E-04 -.729E-04 -.377E-05
0.442E+02 -.868E+01 -.259E+02 -.471E+02 0.884E+01 0.269E+02 0.297E+01 -.219E+00 -.918E+00 -.619E-04 -.390E-04 0.256E-04
-.181E+02 -.222E+02 -.438E+02 0.200E+02 0.233E+02 0.460E+02 -.205E+01 -.109E+01 -.212E+01 0.399E-04 0.368E-04 0.253E-04
0.180E+02 -.352E+02 0.704E+01 -.208E+02 0.367E+02 -.644E+01 0.279E+01 -.141E+01 -.570E+00 -.514E-05 0.130E-03 0.220E-04
-.155E+02 -.188E+02 0.395E+02 0.165E+02 0.194E+02 -.426E+02 -.873E+00 -.556E+00 0.296E+01 0.900E-05 0.111E-03 -.413E-04
-.320E+02 -.252E+02 -.174E+02 0.343E+02 0.263E+02 0.193E+02 -.222E+01 -.104E+01 -.189E+01 -.411E-04 0.650E-04 -.714E-05
0.599E+02 -.876E+02 0.195E+02 -.642E+02 0.943E+02 -.210E+02 0.441E+01 -.682E+01 0.146E+01 0.158E-03 -.119E-03 0.468E-04
-----------------------------------------------------------------------------------------------
0.128E+02 -.290E+02 -.151E+02 0.142E-13 -.114E-12 -.213E-13 -.128E+02 0.290E+02 0.151E+02 0.174E-02 -.263E-02 -.203E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.65165 2.57428 4.88726 -0.071278 -0.032573 0.098249
5.49098 5.03700 4.21329 -0.040834 0.074987 -0.051553
2.90217 3.47979 6.77714 -0.037734 0.004670 -0.066134
2.66765 5.83372 5.59464 -0.121271 0.198094 -0.067008
3.25870 2.28713 5.69974 -0.178718 0.116662 0.128560
5.92964 3.49343 4.45511 0.202946 -0.143801 0.026623
2.48330 5.05286 7.03825 0.147577 -0.290748 0.042547
5.71641 6.64838 3.99777 -0.066999 0.004179 -0.011975
3.41960 1.02332 6.47719 0.011750 0.085775 -0.041717
2.16425 2.16575 4.69140 0.033196 0.006751 0.045440
6.46451 2.91667 3.20252 0.038274 -0.046201 -0.173590
6.96543 3.45292 5.52231 0.010076 -0.022125 0.111575
1.06048 5.16261 7.48440 0.080884 -0.060625 0.061308
3.44329 5.57750 8.05350 -0.118048 -0.011095 0.005922
4.42810 7.33309 4.25642 -0.003829 0.135114 0.026920
6.13453 6.90848 2.59778 0.069025 0.014302 -0.161961
6.78402 7.14471 4.91149 0.013697 0.029819 0.075357
2.13614 6.63354 5.45036 0.031285 -0.063183 -0.048561
-----------------------------------------------------------------------------------
total drift: 0.022888 0.007229 0.003335
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3051858582 eV
energy without entropy= -90.3302599959 energy(sigma->0) = -90.31354390
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.234 2.984 0.004 4.222
2 1.231 2.989 0.004 4.224
3 1.234 2.973 0.005 4.212
4 1.245 2.949 0.011 4.205
5 0.669 0.950 0.307 1.926
6 0.669 0.970 0.323 1.962
7 0.674 0.957 0.299 1.929
8 0.688 0.985 0.207 1.880
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
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 0.152
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.152
16 0.152 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.16 15.77 1.16 26.09
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): 161.183
User time (sec): 160.435
System time (sec): 0.748
Elapsed time (sec): 161.412
Maximum memory used (kb): 887288.
Average memory used (kb): N/A
Minor page faults: 121490
Major page faults: 0
Voluntary context switches: 5603