iterations/neb0_image03_iter40_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 2024.09.29 22:20:05
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 0.469 0.233 0.480- 5 1.63 6 1.64
2 0.531 0.474 0.387- 6 1.63 8 1.67
3 0.333 0.375 0.659- 7 1.63 5 1.63
4 0.314 0.623 0.584- 18 0.96 7 1.65
5 0.332 0.240 0.568- 9 1.48 10 1.48 1 1.63 3 1.63
6 0.592 0.331 0.435- 11 1.47 12 1.48 2 1.63 1 1.64
7 0.274 0.520 0.706- 13 1.49 14 1.50 3 1.63 4 1.65
8 0.527 0.641 0.389- 15 1.49 16 1.51 17 1.52 2 1.67
9 0.328 0.122 0.657- 5 1.48
10 0.215 0.241 0.477- 5 1.48
11 0.661 0.259 0.327- 6 1.47
12 0.686 0.344 0.548- 6 1.48
13 0.126 0.514 0.719- 7 1.49
14 0.340 0.558 0.835- 7 1.50
15 0.389 0.696 0.380- 8 1.49
16 0.599 0.695 0.268- 8 1.51
17 0.582 0.688 0.522- 8 1.52
18 0.314 0.719 0.591- 4 0.96
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.468588990 0.232991050 0.480210780
0.531335690 0.474075770 0.386577890
0.333253740 0.375326330 0.659477540
0.313864920 0.622846470 0.583593070
0.331778610 0.240000710 0.567872610
0.591963300 0.330643370 0.434924460
0.274318120 0.519786150 0.706064930
0.526593720 0.641016220 0.388988520
0.327811220 0.121627490 0.656625710
0.214917830 0.240665510 0.476847020
0.660690060 0.259148250 0.326547420
0.685713720 0.344130920 0.548042470
0.125547160 0.514083990 0.719360960
0.339985070 0.558059420 0.834870740
0.389064510 0.696408710 0.379931640
0.598526870 0.695231710 0.267921030
0.582235790 0.687572510 0.522478480
0.313896790 0.718903410 0.590722730
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)
0.46858899 0.23299105 0.48021078
0.53133569 0.47407577 0.38657789
0.33325374 0.37532633 0.65947754
0.31386492 0.62284647 0.58359307
0.33177861 0.24000071 0.56787261
0.59196330 0.33064337 0.43492446
0.27431812 0.51978615 0.70606493
0.52659372 0.64101622 0.38898852
0.32781122 0.12162749 0.65662571
0.21491783 0.24066551 0.47684702
0.66069006 0.25914825 0.32654742
0.68571372 0.34413092 0.54804247
0.12554716 0.51408399 0.71936096
0.33998507 0.55805942 0.83487074
0.38906451 0.69640871 0.37993164
0.59852687 0.69523171 0.26792103
0.58223579 0.68757251 0.52247848
0.31389679 0.71890341 0.59072273
position of ions in cartesian coordinates (Angst):
4.68588990 2.32991050 4.80210780
5.31335690 4.74075770 3.86577890
3.33253740 3.75326330 6.59477540
3.13864920 6.22846470 5.83593070
3.31778610 2.40000710 5.67872610
5.91963300 3.30643370 4.34924460
2.74318120 5.19786150 7.06064930
5.26593720 6.41016220 3.88988520
3.27811220 1.21627490 6.56625710
2.14917830 2.40665510 4.76847020
6.60690060 2.59148250 3.26547420
6.85713720 3.44130920 5.48042470
1.25547160 5.14083990 7.19360960
3.39985070 5.58059420 8.34870740
3.89064510 6.96408710 3.79931640
5.98526870 6.95231710 2.67921030
5.82235790 6.87572510 5.22478480
3.13896790 7.18903410 5.90722730
--------------------------------------------------------------------------------------------------------
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 1340
Maximum index for augmentation-charges 4055 (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) : 0.3692792E+03 (-0.1432870E+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 = 1002.90752118
-Hartree energ DENC = -2794.51644360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00483273
eigenvalues EBANDS = -271.97637091
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.27916746 eV
energy without entropy = 369.28400018 energy(sigma->0) = 369.28077837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3649927E+03 (-0.3518518E+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 = 1002.90752118
-Hartree energ DENC = -2794.51644360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145234
eigenvalues EBANDS = -636.97539355
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.28642988 eV
energy without entropy = 4.28497754 energy(sigma->0) = 4.28594576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.9955863E+02 (-0.9922106E+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 = 1002.90752118
-Hartree energ DENC = -2794.51644360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03005003
eigenvalues EBANDS = -736.56262460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27220348 eV
energy without entropy = -95.30225351 energy(sigma->0) = -95.28222016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4752944E+01 (-0.4743034E+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 = 1002.90752118
-Hartree energ DENC = -2794.51644360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04476461
eigenvalues EBANDS = -741.33028268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.02514698 eV
energy without entropy = -100.06991159 energy(sigma->0) = -100.04006852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9212636E-01 (-0.9208433E-01)
number of electron 49.9999949 magnetization
augmentation part 2.6801028 magnetization
Broyden mixing:
rms(total) = 0.22385E+01 rms(broyden)= 0.22374E+01
rms(prec ) = 0.27485E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2794.51644360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14447553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.04430579
eigenvalues EBANDS = -741.42195023
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.11727334 eV
energy without entropy = -100.16157913 energy(sigma->0) = -100.13204194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8640679E+01 (-0.3041204E+01)
number of electron 49.9999957 magnetization
augmentation part 2.1243118 magnetization
Broyden mixing:
rms(total) = 0.11741E+01 rms(broyden)= 0.11737E+01
rms(prec ) = 0.13109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1831
1.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2897.98784704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.83957807
PAW double counting = 3126.13695406 -3064.56836289
entropy T*S EENTRO = 0.03360393
eigenvalues EBANDS = -634.47319244
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47659394 eV
energy without entropy = -91.51019788 energy(sigma->0) = -91.48779526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8667331E+00 (-0.1824696E+00)
number of electron 49.9999958 magnetization
augmentation part 2.0350239 magnetization
Broyden mixing:
rms(total) = 0.48076E+00 rms(broyden)= 0.48069E+00
rms(prec ) = 0.59011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2694
1.1339 1.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2925.63489553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.98497048
PAW double counting = 4796.77309592 -4735.34023605
entropy T*S EENTRO = 0.03245904
eigenvalues EBANDS = -607.96792705
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.60986082 eV
energy without entropy = -90.64231986 energy(sigma->0) = -90.62068050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4005080E+00 (-0.5520578E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0557507 magnetization
Broyden mixing:
rms(total) = 0.16764E+00 rms(broyden)= 0.16763E+00
rms(prec ) = 0.23260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4701
2.2013 1.1045 1.1045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2941.37659424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.23432214
PAW double counting = 5523.06277338 -5461.64137465
entropy T*S EENTRO = 0.03287209
eigenvalues EBANDS = -593.06402391
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.20935283 eV
energy without entropy = -90.24222492 energy(sigma->0) = -90.22031019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9498142E-01 (-0.1409142E-01)
number of electron 49.9999958 magnetization
augmentation part 2.0601921 magnetization
Broyden mixing:
rms(total) = 0.44101E-01 rms(broyden)= 0.44076E-01
rms(prec ) = 0.91315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
2.3360 1.1221 1.1221 1.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2957.67794683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.25209357
PAW double counting = 5834.12370020 -5772.75416630
entropy T*S EENTRO = 0.03446412
eigenvalues EBANDS = -577.63518853
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11437141 eV
energy without entropy = -90.14883553 energy(sigma->0) = -90.12585945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8049459E-02 (-0.4383951E-02)
number of electron 49.9999958 magnetization
augmentation part 2.0495027 magnetization
Broyden mixing:
rms(total) = 0.33281E-01 rms(broyden)= 0.33258E-01
rms(prec ) = 0.59726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5058
2.1904 2.1904 0.9052 1.1215 1.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2966.25800408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59909253
PAW double counting = 5865.07249880 -5803.71641267
entropy T*S EENTRO = 0.03608602
eigenvalues EBANDS = -569.38225493
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10632195 eV
energy without entropy = -90.14240797 energy(sigma->0) = -90.11835062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3120080E-02 (-0.7102097E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0520838 magnetization
Broyden mixing:
rms(total) = 0.12144E-01 rms(broyden)= 0.12138E-01
rms(prec ) = 0.35267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
2.5983 2.2976 0.9986 0.9986 1.1512 1.1512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2967.87376024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56998143
PAW double counting = 5816.20917977 -5754.81857036
entropy T*S EENTRO = 0.03765151
eigenvalues EBANDS = -567.77659650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.10944203 eV
energy without entropy = -90.14709354 energy(sigma->0) = -90.12199253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2411786E-02 (-0.4996053E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0545552 magnetization
Broyden mixing:
rms(total) = 0.12080E-01 rms(broyden)= 0.12074E-01
rms(prec ) = 0.24726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5473
2.8172 2.6209 1.1733 1.1733 0.9866 1.0300 1.0300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2970.65508354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.64309853
PAW double counting = 5810.96302003 -5749.55863247
entropy T*S EENTRO = 0.03812052
eigenvalues EBANDS = -565.08504926
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11185381 eV
energy without entropy = -90.14997434 energy(sigma->0) = -90.12456065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.3619190E-02 (-0.1341463E-03)
number of electron 49.9999958 magnetization
augmentation part 2.0535452 magnetization
Broyden mixing:
rms(total) = 0.73223E-02 rms(broyden)= 0.73168E-02
rms(prec ) = 0.14797E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6979
3.7895 2.3555 2.3555 0.9329 1.0896 1.0896 0.9853 0.9853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2972.18137019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.65495509
PAW double counting = 5800.10279149 -5738.69339015
entropy T*S EENTRO = 0.03794274
eigenvalues EBANDS = -563.57907436
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11547300 eV
energy without entropy = -90.15341574 energy(sigma->0) = -90.12812058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.3625289E-02 (-0.9564651E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0526449 magnetization
Broyden mixing:
rms(total) = 0.50623E-02 rms(broyden)= 0.50608E-02
rms(prec ) = 0.87368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7270
4.4155 2.6138 2.2316 1.1760 1.1760 1.0645 0.9379 0.9638 0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.56437011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.69073858
PAW double counting = 5812.47732594 -5751.06850937
entropy T*S EENTRO = 0.03793983
eigenvalues EBANDS = -562.23489553
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11909829 eV
energy without entropy = -90.15703812 energy(sigma->0) = -90.13174490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2717030E-02 (-0.3393335E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0526985 magnetization
Broyden mixing:
rms(total) = 0.26249E-02 rms(broyden)= 0.26241E-02
rms(prec ) = 0.47768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8060
5.3159 2.7134 1.9550 1.9550 1.0028 1.0028 1.1382 1.1382 0.9726 0.8666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.81569014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68284656
PAW double counting = 5805.77232167 -5744.36436589
entropy T*S EENTRO = 0.03797316
eigenvalues EBANDS = -561.97757305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12181532 eV
energy without entropy = -90.15978848 energy(sigma->0) = -90.13447304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1484843E-02 (-0.2376398E-04)
number of electron 49.9999958 magnetization
augmentation part 2.0532764 magnetization
Broyden mixing:
rms(total) = 0.25377E-02 rms(broyden)= 0.25365E-02
rms(prec ) = 0.37773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8090
5.6235 2.7952 2.4631 1.5178 1.0899 1.0899 0.9056 1.1664 1.1664 1.0405
1.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.84464283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67495515
PAW double counting = 5804.53442712 -5743.12533180
entropy T*S EENTRO = 0.03800624
eigenvalues EBANDS = -561.94338641
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12330017 eV
energy without entropy = -90.16130641 energy(sigma->0) = -90.13596891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.5901103E-03 (-0.8836496E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0528406 magnetization
Broyden mixing:
rms(total) = 0.13685E-02 rms(broyden)= 0.13679E-02
rms(prec ) = 0.21205E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8695
6.3005 3.0644 2.2797 2.2797 1.0259 1.0259 1.2612 1.2612 1.0709 1.0709
0.9181 0.8756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.96322633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.68006481
PAW double counting = 5808.14620499 -5746.73822028
entropy T*S EENTRO = 0.03799541
eigenvalues EBANDS = -561.82938125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12389028 eV
energy without entropy = -90.16188568 energy(sigma->0) = -90.13655541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.4943235E-03 (-0.9050475E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0531915 magnetization
Broyden mixing:
rms(total) = 0.12298E-02 rms(broyden)= 0.12290E-02
rms(prec ) = 0.16850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8933
6.7975 3.5231 2.5847 2.1648 1.4881 1.0615 1.0615 0.9910 0.9910 1.0921
1.0921 0.8722 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.87557200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67352957
PAW double counting = 5807.10644359 -5745.69738852
entropy T*S EENTRO = 0.03797920
eigenvalues EBANDS = -561.91204881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12438460 eV
energy without entropy = -90.16236380 energy(sigma->0) = -90.13704433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 541
total energy-change (2. order) :-0.1329105E-03 (-0.1682278E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0531569 magnetization
Broyden mixing:
rms(total) = 0.53374E-03 rms(broyden)= 0.53343E-03
rms(prec ) = 0.75334E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8824
7.0275 3.5797 2.4429 2.4429 1.6179 1.1552 1.1552 0.9983 0.9983 1.0590
1.0590 0.9524 0.9524 0.9129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.88922467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67404175
PAW double counting = 5807.62426825 -5746.21547154
entropy T*S EENTRO = 0.03798441
eigenvalues EBANDS = -561.89878808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12451751 eV
energy without entropy = -90.16250192 energy(sigma->0) = -90.13717898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1001918E-03 (-0.2349263E-05)
number of electron 49.9999958 magnetization
augmentation part 2.0531070 magnetization
Broyden mixing:
rms(total) = 0.66728E-03 rms(broyden)= 0.66684E-03
rms(prec ) = 0.85879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9240
7.5593 4.0880 2.6221 2.3095 1.7595 1.5067 1.0266 1.0266 0.9870 0.9870
1.1335 1.1335 0.9430 0.9430 0.8349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.88529570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67391636
PAW double counting = 5807.68805037 -5746.27932245
entropy T*S EENTRO = 0.03799098
eigenvalues EBANDS = -561.90262964
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12461770 eV
energy without entropy = -90.16260868 energy(sigma->0) = -90.13728136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.3656990E-04 (-0.3894878E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0530603 magnetization
Broyden mixing:
rms(total) = 0.37899E-03 rms(broyden)= 0.37894E-03
rms(prec ) = 0.49294E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9508
7.8010 4.4610 2.6555 2.4187 1.9268 1.6717 1.1323 1.1323 0.9956 0.9956
1.1130 1.1130 1.0070 1.0070 0.8913 0.8913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.88874919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67439804
PAW double counting = 5808.00037578 -5746.59183008
entropy T*S EENTRO = 0.03798502
eigenvalues EBANDS = -561.89950622
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12465427 eV
energy without entropy = -90.16263929 energy(sigma->0) = -90.13731595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 429
total energy-change (2. order) :-0.2304400E-04 (-0.9880448E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0530527 magnetization
Broyden mixing:
rms(total) = 0.33417E-03 rms(broyden)= 0.33366E-03
rms(prec ) = 0.42539E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9366
7.8315 4.6887 2.8623 2.3245 1.9791 1.9791 1.1012 1.1012 1.0002 1.0002
1.1432 1.1432 1.0356 1.0356 0.9355 0.9355 0.8259
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.88285985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67416593
PAW double counting = 5807.78997344 -5746.38136941
entropy T*S EENTRO = 0.03797970
eigenvalues EBANDS = -561.90523950
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12467732 eV
energy without entropy = -90.16265702 energy(sigma->0) = -90.13733722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 458
total energy-change (2. order) :-0.6937928E-05 (-0.1690167E-06)
number of electron 49.9999958 magnetization
augmentation part 2.0530527 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1002.90752118
-Hartree energ DENC = -2973.88239607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67411320
PAW double counting = 5807.61557246 -5746.20696201
entropy T*S EENTRO = 0.03798321
eigenvalues EBANDS = -561.90566742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12468425 eV
energy without entropy = -90.16266746 energy(sigma->0) = -90.13734532
--------------------------------------------------------------------------------------------------------
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 -79.6725 2 -79.5425 3 -79.7818 4 -79.6837 5 -93.1165
6 -92.9857 7 -93.0386 8 -92.5400 9 -39.7793 10 -39.7492
11 -39.6607 12 -39.6740 13 -39.5326 14 -39.5934 15 -39.1517
16 -39.3354 17 -39.4129 18 -44.1625
E-fermi : -5.7346 XC(G=0): -2.6294 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3659 2.00000
2 -24.0493 2.00000
3 -23.6459 2.00000
4 -23.3112 2.00000
5 -14.1473 2.00000
6 -13.4256 2.00000
7 -12.5875 2.00000
8 -11.5285 2.00000
9 -10.4227 2.00000
10 -10.0315 2.00000
11 -9.5022 2.00000
12 -9.3804 2.00000
13 -8.8498 2.00000
14 -8.7055 2.00000
15 -8.4533 2.00000
16 -8.1268 2.00000
17 -7.8556 2.00000
18 -7.3610 2.00000
19 -7.1482 2.00000
20 -7.0523 2.00000
21 -6.8204 2.00000
22 -6.2788 2.00081
23 -6.0540 2.04639
24 -5.9697 2.07013
25 -5.8626 1.87447
26 -0.0052 0.00000
27 0.1774 0.00000
28 0.4573 0.00000
29 0.6412 0.00000
30 0.8959 0.00000
31 1.2239 0.00000
32 1.3742 0.00000
33 1.4508 0.00000
34 1.5911 0.00000
35 1.7943 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3664 2.00000
2 -24.0499 2.00000
3 -23.6464 2.00000
4 -23.3117 2.00000
5 -14.1475 2.00000
6 -13.4259 2.00000
7 -12.5879 2.00000
8 -11.5290 2.00000
9 -10.4214 2.00000
10 -10.0325 2.00000
11 -9.5038 2.00000
12 -9.3813 2.00000
13 -8.8494 2.00000
14 -8.7053 2.00000
15 -8.4536 2.00000
16 -8.1274 2.00000
17 -7.8564 2.00000
18 -7.3619 2.00000
19 -7.1493 2.00000
20 -7.0549 2.00000
21 -6.8215 2.00000
22 -6.2798 2.00080
23 -6.0483 2.04901
24 -5.9709 2.07031
25 -5.8687 1.89848
26 0.0875 0.00000
27 0.2695 0.00000
28 0.4461 0.00000
29 0.6528 0.00000
30 0.7801 0.00000
31 1.0268 0.00000
32 1.3469 0.00000
33 1.3654 0.00000
34 1.6832 0.00000
35 1.9060 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3663 2.00000
2 -24.0498 2.00000
3 -23.6464 2.00000
4 -23.3118 2.00000
5 -14.1466 2.00000
6 -13.4261 2.00000
7 -12.5903 2.00000
8 -11.5289 2.00000
9 -10.4178 2.00000
10 -10.0320 2.00000
11 -9.5021 2.00000
12 -9.3880 2.00000
13 -8.8488 2.00000
14 -8.7073 2.00000
15 -8.4546 2.00000
16 -8.1283 2.00000
17 -7.8569 2.00000
18 -7.3596 2.00000
19 -7.1441 2.00000
20 -7.0522 2.00000
21 -6.8196 2.00000
22 -6.2821 2.00075
23 -6.0558 2.04554
24 -5.9689 2.06999
25 -5.8592 1.86042
26 -0.0241 0.00000
27 0.2332 0.00000
28 0.3997 0.00000
29 0.6605 0.00000
30 0.9751 0.00000
31 1.0570 0.00000
32 1.1509 0.00000
33 1.5479 0.00000
34 1.6324 0.00000
35 1.6530 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3665 2.00000
2 -24.0497 2.00000
3 -23.6465 2.00000
4 -23.3116 2.00000
5 -14.1476 2.00000
6 -13.4258 2.00000
7 -12.5880 2.00000
8 -11.5290 2.00000
9 -10.4225 2.00000
10 -10.0322 2.00000
11 -9.5031 2.00000
12 -9.3803 2.00000
13 -8.8502 2.00000
14 -8.7062 2.00000
15 -8.4533 2.00000
16 -8.1271 2.00000
17 -7.8577 2.00000
18 -7.3618 2.00000
19 -7.1490 2.00000
20 -7.0534 2.00000
21 -6.8197 2.00000
22 -6.2796 2.00080
23 -6.0551 2.04588
24 -5.9696 2.07012
25 -5.8646 1.88270
26 0.0718 0.00000
27 0.2526 0.00000
28 0.4440 0.00000
29 0.6318 0.00000
30 0.7798 0.00000
31 1.1854 0.00000
32 1.3236 0.00000
33 1.4386 0.00000
34 1.5509 0.00000
35 1.7461 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3664 2.00000
2 -24.0499 2.00000
3 -23.6463 2.00000
4 -23.3117 2.00000
5 -14.1466 2.00000
6 -13.4261 2.00000
7 -12.5902 2.00000
8 -11.5290 2.00000
9 -10.4162 2.00000
10 -10.0325 2.00000
11 -9.5033 2.00000
12 -9.3884 2.00000
13 -8.8478 2.00000
14 -8.7066 2.00000
15 -8.4543 2.00000
16 -8.1285 2.00000
17 -7.8572 2.00000
18 -7.3595 2.00000
19 -7.1443 2.00000
20 -7.0540 2.00000
21 -6.8202 2.00000
22 -6.2823 2.00075
23 -6.0496 2.04844
24 -5.9694 2.07007
25 -5.8647 1.88294
26 0.0308 0.00000
27 0.3259 0.00000
28 0.4838 0.00000
29 0.5759 0.00000
30 0.8332 0.00000
31 1.1216 0.00000
32 1.2347 0.00000
33 1.3289 0.00000
34 1.5028 0.00000
35 1.6745 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3664 2.00000
2 -24.0497 2.00000
3 -23.6465 2.00000
4 -23.3117 2.00000
5 -14.1466 2.00000
6 -13.4259 2.00000
7 -12.5904 2.00000
8 -11.5290 2.00000
9 -10.4172 2.00000
10 -10.0323 2.00000
11 -9.5027 2.00000
12 -9.3875 2.00000
13 -8.8484 2.00000
14 -8.7076 2.00000
15 -8.4540 2.00000
16 -8.1280 2.00000
17 -7.8583 2.00000
18 -7.3596 2.00000
19 -7.1441 2.00000
20 -7.0524 2.00000
21 -6.8182 2.00000
22 -6.2822 2.00075
23 -6.0563 2.04531
24 -5.9683 2.06987
25 -5.8606 1.86608
26 0.0362 0.00000
27 0.2664 0.00000
28 0.4088 0.00000
29 0.6947 0.00000
30 0.8773 0.00000
31 1.0449 0.00000
32 1.2566 0.00000
33 1.4520 0.00000
34 1.4681 0.00000
35 1.6850 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3663 2.00000
2 -24.0498 2.00000
3 -23.6464 2.00000
4 -23.3117 2.00000
5 -14.1475 2.00000
6 -13.4259 2.00000
7 -12.5879 2.00000
8 -11.5291 2.00000
9 -10.4209 2.00000
10 -10.0327 2.00000
11 -9.5042 2.00000
12 -9.3807 2.00000
13 -8.8491 2.00000
14 -8.7055 2.00000
15 -8.4532 2.00000
16 -8.1272 2.00000
17 -7.8580 2.00000
18 -7.3617 2.00000
19 -7.1491 2.00000
20 -7.0550 2.00000
21 -6.8204 2.00000
22 -6.2796 2.00080
23 -6.0486 2.04890
24 -5.9701 2.07019
25 -5.8702 1.90411
26 0.1201 0.00000
27 0.3052 0.00000
28 0.5398 0.00000
29 0.6369 0.00000
30 0.8756 0.00000
31 0.9884 0.00000
32 1.2060 0.00000
33 1.3400 0.00000
34 1.5735 0.00000
35 1.6984 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3659 2.00000
2 -24.0494 2.00000
3 -23.6459 2.00000
4 -23.3113 2.00000
5 -14.1464 2.00000
6 -13.4258 2.00000
7 -12.5900 2.00000
8 -11.5286 2.00000
9 -10.4155 2.00000
10 -10.0324 2.00000
11 -9.5035 2.00000
12 -9.3877 2.00000
13 -8.8472 2.00000
14 -8.7065 2.00000
15 -8.4534 2.00000
16 -8.1278 2.00000
17 -7.8582 2.00000
18 -7.3588 2.00000
19 -7.1437 2.00000
20 -7.0534 2.00000
21 -6.8185 2.00000
22 -6.2818 2.00076
23 -6.0494 2.04852
24 -5.9685 2.06991
25 -5.8655 1.88601
26 0.0771 0.00000
27 0.3328 0.00000
28 0.4795 0.00000
29 0.5990 0.00000
30 0.9486 0.00000
31 1.1432 0.00000
32 1.2258 0.00000
33 1.3458 0.00000
34 1.4619 0.00000
35 1.6786 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.674 -16.755 -0.049 -0.022 0.009 0.062 0.027 -0.011
-16.755 20.558 0.062 0.028 -0.011 -0.079 -0.035 0.014
-0.049 0.062 -10.249 0.013 -0.038 12.659 -0.018 0.051
-0.022 0.028 0.013 -10.249 0.061 -0.018 12.660 -0.082
0.009 -0.011 -0.038 0.061 -10.336 0.051 -0.082 12.776
0.062 -0.079 12.659 -0.018 0.051 -15.556 0.024 -0.069
0.027 -0.035 -0.018 12.660 -0.082 0.024 -15.556 0.110
-0.011 0.014 0.051 -0.082 12.776 -0.069 0.110 -15.712
total augmentation occupancy for first ion, spin component: 1
3.027 0.581 0.175 0.076 -0.031 0.071 0.031 -0.012
0.581 0.144 0.159 0.070 -0.028 0.032 0.014 -0.006
0.175 0.159 2.294 -0.025 0.076 0.291 -0.018 0.052
0.076 0.070 -0.025 2.296 -0.131 -0.018 0.291 -0.085
-0.031 -0.028 0.076 -0.131 2.464 0.052 -0.085 0.408
0.071 0.032 0.291 -0.018 0.052 0.042 -0.005 0.015
0.031 0.014 -0.018 0.291 -0.085 -0.005 0.043 -0.024
-0.012 -0.006 0.052 -0.085 0.408 0.015 -0.024 0.075
------------------------ 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 -66.33639 1201.18371 -131.94191 -77.46571 -58.24872 -658.26242
Hartree 720.10227 1563.07813 690.70066 -56.88592 -39.54474 -471.22627
E(xc) -204.71151 -203.47945 -204.66868 0.01112 -0.03332 -0.40812
Local -1248.60586 -3298.42990 -1155.16980 133.08013 98.38000 1116.66256
n-local 16.86221 16.01671 16.04073 -1.18179 -0.44313 -0.02839
augment 8.14259 5.57751 8.24204 0.15577 0.01053 0.46241
Kinetic 765.71687 705.75197 767.65003 3.11700 -0.14420 11.29302
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.2967737 -2.7682585 -1.6138691 0.8306086 -0.0235812 -1.5072115
in kB -2.0776615 -4.4352410 -2.5857044 1.3307823 -0.0377813 -2.4148202
external PRESSURE = -3.0328690 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
-----------------------------------------------------------------------------------------------
-.423E+02 0.200E+03 0.635E+02 0.459E+02 -.220E+03 -.724E+02 -.353E+01 0.198E+02 0.880E+01 0.655E-05 -.337E-04 0.203E-03
-.515E+02 -.448E+02 0.141E+03 0.398E+02 0.423E+02 -.152E+03 0.118E+02 0.295E+01 0.997E+01 0.116E-04 -.151E-03 -.197E-03
0.339E+02 0.595E+02 -.151E+03 -.213E+02 -.617E+02 0.160E+03 -.126E+02 0.206E+01 -.857E+01 0.115E-03 -.311E-03 0.221E-03
0.674E+02 -.135E+03 0.275E+02 -.600E+02 0.114E+03 -.554E+02 -.752E+01 0.205E+02 0.280E+02 0.265E-03 0.115E-03 0.227E-03
0.120E+03 0.142E+03 -.140E+02 -.122E+03 -.144E+03 0.135E+02 0.192E+01 0.213E+01 0.636E+00 -.348E-03 0.158E-03 0.434E-03
-.173E+03 0.590E+02 0.344E+02 0.176E+03 -.605E+02 -.341E+02 -.372E+01 0.150E+01 -.407E+00 0.276E-03 0.393E-03 -.208E-03
0.100E+03 -.525E+02 -.157E+03 -.102E+03 0.542E+02 0.159E+03 0.161E+01 -.137E+01 -.210E+01 0.163E-03 -.481E-03 0.184E-04
-.475E+02 -.141E+03 0.569E+02 0.463E+02 0.146E+03 -.571E+02 0.113E+01 -.516E+01 0.293E+00 0.279E-04 -.261E-03 0.731E-05
0.108E+02 0.422E+02 -.287E+02 -.109E+02 -.449E+02 0.307E+02 0.793E-01 0.256E+01 -.193E+01 -.161E-04 0.807E-05 -.182E-04
0.458E+02 0.160E+02 0.268E+02 -.485E+02 -.160E+02 -.289E+02 0.252E+01 -.106E-01 0.198E+01 -.309E-05 -.199E-04 0.520E-04
-.339E+02 0.254E+02 0.360E+02 0.356E+02 -.271E+02 -.388E+02 -.154E+01 0.164E+01 0.239E+01 0.422E-04 -.449E-04 -.265E-04
-.456E+02 0.381E+01 -.291E+02 0.478E+02 -.335E+01 0.318E+02 -.206E+01 -.248E+00 -.246E+01 0.377E-04 -.253E-04 0.102E-04
0.497E+02 -.407E+01 -.178E+02 -.527E+02 0.390E+01 0.181E+02 0.311E+01 0.973E-01 -.256E+00 -.107E-04 -.699E-04 0.141E-04
-.886E+01 -.159E+02 -.481E+02 0.102E+02 0.166E+02 0.507E+02 -.138E+01 -.787E+00 -.269E+01 0.247E-04 -.317E-04 -.148E-05
0.252E+02 -.311E+02 0.257E+02 -.280E+02 0.321E+02 -.262E+02 0.295E+01 -.115E+01 0.133E+00 0.723E-04 0.287E-04 0.189E-04
-.216E+02 -.241E+02 0.342E+02 0.232E+02 0.250E+02 -.362E+02 -.135E+01 -.111E+01 0.244E+01 0.891E-05 0.391E-04 -.445E-05
-.294E+02 -.285E+02 -.245E+02 0.305E+02 0.293E+02 0.266E+02 -.100E+01 -.874E+00 -.261E+01 -.300E-04 0.260E-04 -.161E-04
0.976E+01 -.106E+03 -.964E+01 -.974E+01 0.114E+03 0.102E+02 -.830E-01 -.851E+01 -.373E+00 0.478E-04 0.125E-03 0.229E-04
-----------------------------------------------------------------------------------------------
0.974E+01 -.341E+02 -.333E+02 -.266E-13 -.995E-13 0.142E-13 -.974E+01 0.341E+02 0.333E+02 0.691E-03 -.537E-03 0.756E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.68589 2.32991 4.80211 0.070688 -0.277087 -0.088772
5.31336 4.74076 3.86578 0.083947 0.492877 -0.161562
3.33254 3.75326 6.59478 -0.039662 -0.176702 0.187941
3.13865 6.22846 5.83593 -0.107978 -0.306783 0.182265
3.31779 2.40001 5.67873 -0.185728 0.008581 0.092990
5.91963 3.30643 4.34924 -0.092498 0.081890 -0.070235
2.74318 5.19786 7.06065 -0.187441 0.305570 0.188090
5.26594 6.41016 3.88989 -0.075632 0.064409 0.119493
3.27811 1.21627 6.56626 0.006389 -0.119621 0.117759
2.14918 2.40666 4.76847 -0.140160 0.023751 -0.098934
6.60690 2.59148 3.26547 0.110190 -0.010911 -0.393432
6.85714 3.44131 5.48042 0.136510 0.211380 0.284237
1.25547 5.14084 7.19361 0.068857 -0.070571 0.064350
3.39985 5.58059 8.34871 -0.063846 -0.035066 -0.079689
3.89065 6.96409 3.79932 0.123799 -0.144542 -0.334644
5.98527 6.95232 2.67921 0.212171 -0.212321 0.347093
5.82236 6.87573 5.22478 0.146101 -0.043336 -0.510430
3.13897 7.18903 5.90723 -0.065706 0.208482 0.153480
-----------------------------------------------------------------------------------
total drift: -0.000383 0.005274 -0.009652
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1246842534 eV
energy without entropy= -90.1626674622 energy(sigma->0) = -90.13734532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.981 0.006 4.224
2 1.231 2.972 0.004 4.208
3 1.233 2.989 0.005 4.227
4 1.244 2.963 0.010 4.216
5 0.674 0.973 0.319 1.966
6 0.673 0.974 0.318 1.965
7 0.672 0.965 0.307 1.945
8 0.683 0.955 0.193 1.831
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.154 0.001 0.000 0.155
12 0.154 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.151 0.001 0.000 0.152
15 0.153 0.001 0.000 0.154
16 0.149 0.001 0.000 0.150
17 0.148 0.001 0.000 0.148
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.17 15.78 1.16 26.12
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): 161.591
User time (sec): 160.579
System time (sec): 1.012
Elapsed time (sec): 162.119
Maximum memory used (kb): 888996.
Average memory used (kb): N/A
Minor page faults: 175268
Major page faults: 0
Voluntary context switches: 5888