./iterations/neb0_image01_iter127_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 02:24:15
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.467 0.245 0.474- 5 1.64 6 1.64
2 0.554 0.476 0.363- 6 1.64 8 1.65
3 0.330 0.379 0.662- 5 1.64 7 1.64
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.48 12 1.49 2 1.64 1 1.64
7 0.262 0.514 0.726- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.65
9 0.321 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.254 0.326- 6 1.48
12 0.683 0.359 0.549- 6 1.49
13 0.117 0.492 0.748- 7 1.48
14 0.336 0.542 0.853- 7 1.49
15 0.392 0.673 0.337- 8 1.49
16 0.625 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.351 0.693 0.614- 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)
0.467077900 0.245469700 0.474362860
0.554007490 0.475813320 0.362897580
0.329858380 0.379253580 0.662276630
0.267657530 0.643720140 0.623834620
0.328092180 0.249965290 0.561370390
0.598725500 0.332858970 0.429416960
0.261682220 0.514407720 0.726482930
0.532546100 0.638807110 0.370212960
0.321158780 0.125947300 0.642989650
0.212811630 0.259709150 0.467629110
0.670027340 0.253645010 0.326157600
0.683443890 0.359099630 0.549248350
0.116729540 0.491728800 0.748369870
0.335776160 0.542210450 0.852551620
0.391596130 0.673270470 0.336936230
0.624619910 0.705042420 0.273793150
0.563128440 0.688650810 0.508433350
0.351146980 0.692918110 0.614094130
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)
0.46707790 0.24546970 0.47436286
0.55400749 0.47581332 0.36289758
0.32985838 0.37925358 0.66227663
0.26765753 0.64372014 0.62383462
0.32809218 0.24996529 0.56137039
0.59872550 0.33285897 0.42941696
0.26168222 0.51440772 0.72648293
0.53254610 0.63880711 0.37021296
0.32115878 0.12594730 0.64298965
0.21281163 0.25970915 0.46762911
0.67002734 0.25364501 0.32615760
0.68344389 0.35909963 0.54924835
0.11672954 0.49172880 0.74836987
0.33577616 0.54221045 0.85255162
0.39159613 0.67327047 0.33693623
0.62461991 0.70504242 0.27379315
0.56312844 0.68865081 0.50843335
0.35114698 0.69291811 0.61409413
position of ions in cartesian coordinates (Angst):
4.67077900 2.45469700 4.74362860
5.54007490 4.75813320 3.62897580
3.29858380 3.79253580 6.62276630
2.67657530 6.43720140 6.23834620
3.28092180 2.49965290 5.61370390
5.98725500 3.32858970 4.29416960
2.61682220 5.14407720 7.26482930
5.32546100 6.38807110 3.70212960
3.21158780 1.25947300 6.42989650
2.12811630 2.59709150 4.67629110
6.70027340 2.53645010 3.26157600
6.83443890 3.59099630 5.49248350
1.16729540 4.91728800 7.48369870
3.35776160 5.42210450 8.52551620
3.91596130 6.73270470 3.36936230
6.24619910 7.05042420 2.73793150
5.63128440 6.88650810 5.08433350
3.51146980 6.92918110 6.14094130
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 4058 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3662983E+03 (-0.1429866E+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 = 862.25687512
-Hartree energ DENC = -2656.65482446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87121220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00419987
eigenvalues EBANDS = -271.89555629
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.29832468 eV
energy without entropy = 366.30252455 energy(sigma->0) = 366.29972464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3629560E+03 (-0.3497611E+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 = 862.25687512
-Hartree energ DENC = -2656.65482446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87121220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00301827
eigenvalues EBANDS = -634.85882431
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.34227480 eV
energy without entropy = 3.33925653 energy(sigma->0) = 3.34126871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9904783E+02 (-0.9870393E+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 = 862.25687512
-Hartree energ DENC = -2656.65482446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87121220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02074238
eigenvalues EBANDS = -733.92437813
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70555492 eV
energy without entropy = -95.72629730 energy(sigma->0) = -95.71246904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4510156E+01 (-0.4500303E+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 = 862.25687512
-Hartree energ DENC = -2656.65482446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87121220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02734287
eigenvalues EBANDS = -738.44113503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21571131 eV
energy without entropy = -100.24305419 energy(sigma->0) = -100.22482560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.9011753E-01 (-0.9006866E-01)
number of electron 49.9999933 magnetization
augmentation part 2.6722384 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01
rms(prec ) = 0.27334E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2656.65482446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.87121220
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02689340
eigenvalues EBANDS = -738.53080308
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30582884 eV
energy without entropy = -100.33272224 energy(sigma->0) = -100.31479331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8620836E+01 (-0.3109162E+01)
number of electron 49.9999943 magnetization
augmentation part 2.1086525 magnetization
Broyden mixing:
rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01
rms(prec ) = 0.13002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1684
1.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2759.58758952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63616313
PAW double counting = 3107.91761282 -3046.33284488
entropy T*S EENTRO = 0.01910963
eigenvalues EBANDS = -632.22947073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68499325 eV
energy without entropy = -91.70410288 energy(sigma->0) = -91.69136312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8097592E+00 (-0.1824317E+00)
number of electron 49.9999944 magnetization
augmentation part 2.0226055 magnetization
Broyden mixing:
rms(total) = 0.48406E+00 rms(broyden)= 0.48400E+00
rms(prec ) = 0.58971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
1.1381 1.3920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2785.64733907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.72057345
PAW double counting = 4732.83591553 -4671.36158281
entropy T*S EENTRO = 0.01745167
eigenvalues EBANDS = -607.33227911
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87523401 eV
energy without entropy = -90.89268569 energy(sigma->0) = -90.88105124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3791577E+00 (-0.5589249E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0456723 magnetization
Broyden mixing:
rms(total) = 0.16692E+00 rms(broyden)= 0.16690E+00
rms(prec ) = 0.22668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4696
2.2067 1.1010 1.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2800.64204798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96528778
PAW double counting = 5454.44218032 -5392.97086360
entropy T*S EENTRO = 0.01679746
eigenvalues EBANDS = -593.19945662
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49607633 eV
energy without entropy = -90.51287379 energy(sigma->0) = -90.50167548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8325065E-01 (-0.1355843E-01)
number of electron 49.9999944 magnetization
augmentation part 2.0488424 magnetization
Broyden mixing:
rms(total) = 0.42605E-01 rms(broyden)= 0.42582E-01
rms(prec ) = 0.84198E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5201
2.3713 1.1084 1.1084 1.4926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2816.56389579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99284136
PAW double counting = 5763.48092188 -5702.06583924
entropy T*S EENTRO = 0.01646200
eigenvalues EBANDS = -578.16534220
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41282568 eV
energy without entropy = -90.42928768 energy(sigma->0) = -90.41831302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.5060866E-02 (-0.4496881E-02)
number of electron 49.9999944 magnetization
augmentation part 2.0379622 magnetization
Broyden mixing:
rms(total) = 0.31398E-01 rms(broyden)= 0.31385E-01
rms(prec ) = 0.53341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.2880 2.2880 0.9125 1.1189 1.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2825.19757067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35658329
PAW double counting = 5799.29173574 -5737.89070714
entropy T*S EENTRO = 0.01620711
eigenvalues EBANDS = -569.87603947
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40776482 eV
energy without entropy = -90.42397193 energy(sigma->0) = -90.41316719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3907385E-02 (-0.6466719E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0401619 magnetization
Broyden mixing:
rms(total) = 0.13780E-01 rms(broyden)= 0.13779E-01
rms(prec ) = 0.31949E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
2.6775 1.9543 1.0321 1.1697 1.2349 1.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2826.22545816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31003527
PAW double counting = 5747.62313353 -5686.18963705
entropy T*S EENTRO = 0.01604114
eigenvalues EBANDS = -568.83781324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41167220 eV
energy without entropy = -90.42771334 energy(sigma->0) = -90.41701925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3598053E-02 (-0.6903745E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0446791 magnetization
Broyden mixing:
rms(total) = 0.12818E-01 rms(broyden)= 0.12807E-01
rms(prec ) = 0.22773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.6600 2.5631 0.9513 1.1250 1.1250 1.1008 1.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2828.59313282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37851110
PAW double counting = 5744.92726655 -5683.48051406
entropy T*S EENTRO = 0.01584277
eigenvalues EBANDS = -566.55527011
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41527026 eV
energy without entropy = -90.43111303 energy(sigma->0) = -90.42055118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2631296E-02 (-0.1488148E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0433418 magnetization
Broyden mixing:
rms(total) = 0.73590E-02 rms(broyden)= 0.73578E-02
rms(prec ) = 0.14366E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6544
3.3536 2.5198 2.0638 0.9315 1.0915 1.0915 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2829.48141964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36788346
PAW double counting = 5727.09040423 -5665.64191881
entropy T*S EENTRO = 0.01585593
eigenvalues EBANDS = -565.66073303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41790155 eV
energy without entropy = -90.43375748 energy(sigma->0) = -90.42318686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2954760E-02 (-0.1327489E-03)
number of electron 49.9999944 magnetization
augmentation part 2.0420101 magnetization
Broyden mixing:
rms(total) = 0.57329E-02 rms(broyden)= 0.57296E-02
rms(prec ) = 0.90945E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7192
4.4035 2.4918 2.3512 1.1422 1.1422 1.0642 0.9004 0.9888 0.9888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2830.89173859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40175550
PAW double counting = 5736.55878295 -5675.11097458
entropy T*S EENTRO = 0.01579040
eigenvalues EBANDS = -564.28649832
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42085631 eV
energy without entropy = -90.43664672 energy(sigma->0) = -90.42611978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2002159E-02 (-0.3663088E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0409441 magnetization
Broyden mixing:
rms(total) = 0.45200E-02 rms(broyden)= 0.45187E-02
rms(prec ) = 0.66429E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7779
5.1596 2.6563 2.3678 1.4477 1.0768 1.0768 1.0731 1.0731 0.9239 0.9239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.40679116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41532187
PAW double counting = 5741.12785565 -5679.68299088
entropy T*S EENTRO = 0.01572991
eigenvalues EBANDS = -563.78401017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42285847 eV
energy without entropy = -90.43858838 energy(sigma->0) = -90.42810177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.1387848E-02 (-0.7647789E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0428507 magnetization
Broyden mixing:
rms(total) = 0.34858E-02 rms(broyden)= 0.34814E-02
rms(prec ) = 0.48424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8853
5.9922 3.0543 2.6021 1.8230 1.0253 1.0253 1.1452 1.1452 1.1091 0.9487
0.8678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.34799873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40140253
PAW double counting = 5735.82893869 -5674.37958624
entropy T*S EENTRO = 0.01570255
eigenvalues EBANDS = -563.83473143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42424632 eV
energy without entropy = -90.43994887 energy(sigma->0) = -90.42948050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 757
total energy-change (2. order) :-0.7558077E-03 (-0.1498395E-04)
number of electron 49.9999944 magnetization
augmentation part 2.0428673 magnetization
Broyden mixing:
rms(total) = 0.22400E-02 rms(broyden)= 0.22396E-02
rms(prec ) = 0.28446E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
6.5226 3.0986 2.4708 2.1618 1.0273 1.0273 1.1380 1.1380 1.0010 1.0010
0.8767 1.0292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.40208877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40043770
PAW double counting = 5737.64955012 -5676.20033853
entropy T*S EENTRO = 0.01572248
eigenvalues EBANDS = -563.78031143
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42500213 eV
energy without entropy = -90.44072461 energy(sigma->0) = -90.43024295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.2075178E-03 (-0.6378690E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0427129 magnetization
Broyden mixing:
rms(total) = 0.11296E-02 rms(broyden)= 0.11289E-02
rms(prec ) = 0.14994E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9444
6.8363 3.4232 2.5253 2.5253 1.7008 1.0413 1.0413 1.1612 1.1612 1.0447
1.0447 0.8859 0.8859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.35744111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39760917
PAW double counting = 5737.46570756 -5676.01619501
entropy T*S EENTRO = 0.01571767
eigenvalues EBANDS = -563.82263424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42520964 eV
energy without entropy = -90.44092732 energy(sigma->0) = -90.43044887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1936792E-03 (-0.5050004E-05)
number of electron 49.9999944 magnetization
augmentation part 2.0421994 magnetization
Broyden mixing:
rms(total) = 0.66752E-03 rms(broyden)= 0.66658E-03
rms(prec ) = 0.86359E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9348
7.2607 4.0714 2.6517 2.2822 1.7121 1.0234 1.0234 1.1102 1.1102 1.0853
1.0853 0.9737 0.8488 0.8488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.38752760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39985767
PAW double counting = 5739.65468989 -5678.20590977
entropy T*S EENTRO = 0.01570969
eigenvalues EBANDS = -563.79424952
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42540332 eV
energy without entropy = -90.44111301 energy(sigma->0) = -90.43063989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1736530E-04 (-0.3539521E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0421985 magnetization
Broyden mixing:
rms(total) = 0.64083E-03 rms(broyden)= 0.64075E-03
rms(prec ) = 0.79520E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.4488 4.0953 2.5942 2.1204 2.1204 1.0671 1.0671 1.1951 1.1951 1.1929
1.1929 1.0055 0.9180 0.9180 0.8660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.38540075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39974909
PAW double counting = 5739.54557883 -5678.09682207
entropy T*S EENTRO = 0.01571373
eigenvalues EBANDS = -563.79626584
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42542069 eV
energy without entropy = -90.44113442 energy(sigma->0) = -90.43065860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.3837354E-04 (-0.6836832E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0422647 magnetization
Broyden mixing:
rms(total) = 0.43958E-03 rms(broyden)= 0.43945E-03
rms(prec ) = 0.56159E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9721
7.6843 4.6187 2.7424 2.7424 2.1601 1.5195 1.0306 1.0306 1.1067 1.1067
1.1094 1.1094 0.9249 0.9249 0.8815 0.8610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.37856576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39967088
PAW double counting = 5738.59282856 -5677.14413170
entropy T*S EENTRO = 0.01571752
eigenvalues EBANDS = -563.80300487
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42545906 eV
energy without entropy = -90.44117658 energy(sigma->0) = -90.43069824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1299990E-04 (-0.3985004E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0423289 magnetization
Broyden mixing:
rms(total) = 0.22009E-03 rms(broyden)= 0.21994E-03
rms(prec ) = 0.27507E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9242
7.7315 4.6963 2.7460 2.7460 2.0990 1.6912 1.0606 1.0606 1.0671 1.0671
1.1140 1.1140 0.9751 0.9751 0.8948 0.8948 0.7773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.36814124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39911393
PAW double counting = 5738.16155887 -5676.71274940
entropy T*S EENTRO = 0.01571283
eigenvalues EBANDS = -563.81299336
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42547206 eV
energy without entropy = -90.44118489 energy(sigma->0) = -90.43070967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1727404E-05 (-0.2144649E-06)
number of electron 49.9999944 magnetization
augmentation part 2.0423289 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 862.25687512
-Hartree energ DENC = -2831.36599296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39893665
PAW double counting = 5738.24807564 -5676.79920607
entropy T*S EENTRO = 0.01571010
eigenvalues EBANDS = -563.81502346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42547379 eV
energy without entropy = -90.44118388 energy(sigma->0) = -90.43071049
--------------------------------------------------------------------------------------------------------
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 -79.6675 2 -79.7356 3 -79.6731 4 -79.6226 5 -93.1056
6 -93.1138 7 -92.9691 8 -92.8699 9 -39.6501 10 -39.6369
11 -39.6611 12 -39.6338 13 -39.6097 14 -39.6065 15 -39.7791
16 -39.7920 17 -39.9047 18 -43.8854
E-fermi : -5.7913 XC(G=0): -2.6534 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0099 2.00000
3 -23.6814 2.00000
4 -23.3452 2.00000
5 -14.0988 2.00000
6 -13.4488 2.00000
7 -12.6242 2.00000
8 -11.5967 2.00000
9 -10.5857 2.00000
10 -9.7634 2.00000
11 -9.4550 2.00000
12 -9.3000 2.00000
13 -9.0155 2.00000
14 -8.6137 2.00000
15 -8.4594 2.00000
16 -8.2168 2.00000
17 -7.9148 2.00000
18 -7.7260 2.00000
19 -7.1189 2.00000
20 -6.9350 2.00000
21 -6.7099 2.00000
22 -6.5644 2.00000
23 -6.3442 2.00066
24 -6.2067 2.01237
25 -5.9546 1.98840
26 -0.0033 0.00000
27 0.0224 0.00000
28 0.5490 0.00000
29 0.6379 0.00000
30 0.7277 0.00000
31 1.1281 0.00000
32 1.3738 0.00000
33 1.5039 0.00000
34 1.6341 0.00000
35 1.6782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0105 2.00000
3 -23.6819 2.00000
4 -23.3457 2.00000
5 -14.0990 2.00000
6 -13.4491 2.00000
7 -12.6248 2.00000
8 -11.5970 2.00000
9 -10.5853 2.00000
10 -9.7632 2.00000
11 -9.4574 2.00000
12 -9.3006 2.00000
13 -9.0154 2.00000
14 -8.6142 2.00000
15 -8.4592 2.00000
16 -8.2166 2.00000
17 -7.9159 2.00000
18 -7.7266 2.00000
19 -7.1213 2.00000
20 -6.9367 2.00000
21 -6.7107 2.00000
22 -6.5652 2.00000
23 -6.3466 2.00062
24 -6.2019 2.01341
25 -5.9590 1.99856
26 0.0139 0.00000
27 0.1401 0.00000
28 0.5713 0.00000
29 0.6674 0.00000
30 0.7726 0.00000
31 0.9360 0.00000
32 1.2738 0.00000
33 1.4347 0.00000
34 1.6421 0.00000
35 1.6960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0104 2.00000
3 -23.6818 2.00000
4 -23.3456 2.00000
5 -14.0986 2.00000
6 -13.4489 2.00000
7 -12.6260 2.00000
8 -11.5974 2.00000
9 -10.5834 2.00000
10 -9.7638 2.00000
11 -9.4554 2.00000
12 -9.3019 2.00000
13 -9.0152 2.00000
14 -8.6128 2.00000
15 -8.4634 2.00000
16 -8.2188 2.00000
17 -7.9183 2.00000
18 -7.7259 2.00000
19 -7.1179 2.00000
20 -6.9366 2.00000
21 -6.7117 2.00000
22 -6.5657 2.00000
23 -6.3411 2.00071
24 -6.2074 2.01221
25 -5.9492 1.97478
26 0.0161 0.00000
27 0.0332 0.00000
28 0.5056 0.00000
29 0.6651 0.00000
30 0.9431 0.00000
31 0.9801 0.00000
32 1.1155 0.00000
33 1.4595 0.00000
34 1.5602 0.00000
35 1.7195 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2082 2.00000
2 -24.0104 2.00000
3 -23.6819 2.00000
4 -23.3456 2.00000
5 -14.0991 2.00000
6 -13.4488 2.00000
7 -12.6247 2.00000
8 -11.5974 2.00000
9 -10.5855 2.00000
10 -9.7640 2.00000
11 -9.4565 2.00000
12 -9.3009 2.00000
13 -9.0147 2.00000
14 -8.6130 2.00000
15 -8.4598 2.00000
16 -8.2181 2.00000
17 -7.9158 2.00000
18 -7.7267 2.00000
19 -7.1205 2.00000
20 -6.9337 2.00000
21 -6.7106 2.00000
22 -6.5648 2.00000
23 -6.3464 2.00062
24 -6.2079 2.01210
25 -5.9556 1.99089
26 0.0128 0.00000
27 0.1532 0.00000
28 0.4750 0.00000
29 0.6910 0.00000
30 0.7718 0.00000
31 1.0092 0.00000
32 1.2169 0.00000
33 1.4189 0.00000
34 1.5808 0.00000
35 1.7008 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2081 2.00000
2 -24.0105 2.00000
3 -23.6819 2.00000
4 -23.3455 2.00000
5 -14.0986 2.00000
6 -13.4488 2.00000
7 -12.6261 2.00000
8 -11.5971 2.00000
9 -10.5827 2.00000
10 -9.7632 2.00000
11 -9.4573 2.00000
12 -9.3020 2.00000
13 -9.0146 2.00000
14 -8.6127 2.00000
15 -8.4630 2.00000
16 -8.2180 2.00000
17 -7.9188 2.00000
18 -7.7259 2.00000
19 -7.1198 2.00000
20 -6.9373 2.00000
21 -6.7114 2.00000
22 -6.5660 2.00000
23 -6.3428 2.00068
24 -6.2018 2.01344
25 -5.9529 1.98425
26 0.0261 0.00000
27 0.1185 0.00000
28 0.5892 0.00000
29 0.7191 0.00000
30 0.8452 0.00000
31 1.0213 0.00000
32 1.2004 0.00000
33 1.2890 0.00000
34 1.5193 0.00000
35 1.5558 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2080 2.00000
2 -24.0104 2.00000
3 -23.6818 2.00000
4 -23.3457 2.00000
5 -14.0987 2.00000
6 -13.4485 2.00000
7 -12.6263 2.00000
8 -11.5974 2.00000
9 -10.5829 2.00000
10 -9.7641 2.00000
11 -9.4563 2.00000
12 -9.3024 2.00000
13 -9.0139 2.00000
14 -8.6116 2.00000
15 -8.4635 2.00000
16 -8.2195 2.00000
17 -7.9187 2.00000
18 -7.7262 2.00000
19 -7.1187 2.00000
20 -6.9345 2.00000
21 -6.7115 2.00000
22 -6.5655 2.00000
23 -6.3425 2.00068
24 -6.2078 2.01213
25 -5.9490 1.97426
26 0.0617 0.00000
27 0.1017 0.00000
28 0.5089 0.00000
29 0.7011 0.00000
30 0.8233 0.00000
31 1.0271 0.00000
32 1.1375 0.00000
33 1.3216 0.00000
34 1.4825 0.00000
35 1.7424 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2079 2.00000
2 -24.0104 2.00000
3 -23.6818 2.00000
4 -23.3457 2.00000
5 -14.0991 2.00000
6 -13.4488 2.00000
7 -12.6249 2.00000
8 -11.5972 2.00000
9 -10.5848 2.00000
10 -9.7634 2.00000
11 -9.4582 2.00000
12 -9.3012 2.00000
13 -9.0141 2.00000
14 -8.6128 2.00000
15 -8.4594 2.00000
16 -8.2173 2.00000
17 -7.9164 2.00000
18 -7.7267 2.00000
19 -7.1223 2.00000
20 -6.9346 2.00000
21 -6.7102 2.00000
22 -6.5651 2.00000
23 -6.3481 2.00059
24 -6.2023 2.01333
25 -5.9590 1.99861
26 0.0244 0.00000
27 0.2392 0.00000
28 0.6113 0.00000
29 0.6777 0.00000
30 0.8238 0.00000
31 0.9778 0.00000
32 1.1991 0.00000
33 1.2798 0.00000
34 1.4272 0.00000
35 1.5662 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2076 2.00000
2 -24.0100 2.00000
3 -23.6814 2.00000
4 -23.3453 2.00000
5 -14.0985 2.00000
6 -13.4484 2.00000
7 -12.6260 2.00000
8 -11.5969 2.00000
9 -10.5820 2.00000
10 -9.7632 2.00000
11 -9.4578 2.00000
12 -9.3023 2.00000
13 -9.0129 2.00000
14 -8.6109 2.00000
15 -8.4626 2.00000
16 -8.2183 2.00000
17 -7.9189 2.00000
18 -7.7256 2.00000
19 -7.1201 2.00000
20 -6.9347 2.00000
21 -6.7107 2.00000
22 -6.5656 2.00000
23 -6.3436 2.00066
24 -6.2016 2.01347
25 -5.9522 1.98255
26 0.0677 0.00000
27 0.1776 0.00000
28 0.5850 0.00000
29 0.6555 0.00000
30 0.9448 0.00000
31 1.0992 0.00000
32 1.1579 0.00000
33 1.3000 0.00000
34 1.4778 0.00000
35 1.5514 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
13.676 -16.757 -0.044 -0.020 0.004 0.055 0.026 -0.005
-16.757 20.561 0.055 0.026 -0.005 -0.070 -0.033 0.007
-0.044 0.055 -10.244 0.012 -0.037 12.653 -0.016 0.049
-0.020 0.026 0.012 -10.247 0.062 -0.016 12.657 -0.082
0.004 -0.005 -0.037 0.062 -10.342 0.049 -0.082 12.784
0.055 -0.070 12.653 -0.016 0.049 -15.548 0.022 -0.066
0.026 -0.033 -0.016 12.657 -0.082 0.022 -15.554 0.111
-0.005 0.007 0.049 -0.082 12.784 -0.066 0.111 -15.724
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.152 0.071 -0.014 0.061 0.029 -0.006
0.574 0.140 0.142 0.066 -0.013 0.028 0.013 -0.002
0.152 0.142 2.269 -0.023 0.073 0.280 -0.016 0.051
0.071 0.066 -0.023 2.291 -0.123 -0.016 0.287 -0.085
-0.014 -0.013 0.073 -0.123 2.464 0.051 -0.085 0.414
0.061 0.028 0.280 -0.016 0.051 0.039 -0.005 0.014
0.029 0.013 -0.016 0.287 -0.085 -0.005 0.042 -0.024
-0.006 -0.002 0.051 -0.085 0.414 0.014 -0.024 0.078
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 5.78069 954.16847 -97.69431 -60.05513 -40.44009 -589.54756
Hartree 735.21008 1383.05426 713.11682 -58.87450 -19.45898 -424.99238
E(xc) -204.15365 -203.52231 -204.46519 0.06537 -0.03266 -0.32446
Local -1316.38248 -2891.45886 -1211.71039 126.33712 56.95973 1001.27756
n-local 17.17573 16.45150 16.05073 0.37578 -0.64172 -0.22623
augment 6.94031 6.55323 8.26840 -0.57318 0.24507 0.51864
Kinetic 744.97718 724.20534 766.02927 -7.23425 3.34063 13.07461
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9190753 -3.0153114 -2.8716115 0.0412236 -0.0280351 -0.2198154
in kB -4.6768762 -4.8310635 -4.6008308 0.0660475 -0.0449172 -0.3521833
external PRESSURE = -4.7029235 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
-----------------------------------------------------------------------------------------------
-.311E+02 0.180E+03 0.599E+02 0.328E+02 -.198E+03 -.683E+02 -.164E+01 0.178E+02 0.835E+01 -.197E-03 -.214E-03 0.355E-03
-.583E+02 -.416E+02 0.137E+03 0.538E+02 0.372E+02 -.152E+03 0.442E+01 0.446E+01 0.150E+02 0.282E-03 0.221E-03 -.127E-03
0.134E+02 0.488E+02 -.125E+03 0.107E+00 -.496E+02 0.133E+03 -.135E+02 0.862E+00 -.778E+01 -.434E-03 -.306E-03 0.721E-04
0.109E+03 -.159E+03 0.220E+02 -.143E+03 0.164E+03 -.381E+02 0.338E+02 -.533E+01 0.161E+02 -.699E-03 0.594E-03 0.236E-03
0.115E+03 0.133E+03 -.757E+00 -.118E+03 -.135E+03 0.502E+00 0.272E+01 0.218E+01 0.281E+00 -.491E-03 -.388E-03 0.272E-03
-.161E+03 0.644E+02 0.177E+02 0.164E+03 -.654E+02 -.170E+02 -.357E+01 0.100E+01 -.656E+00 0.632E-03 -.632E-03 0.320E-03
0.790E+02 -.259E+02 -.146E+03 -.806E+02 0.272E+02 0.149E+03 0.163E+01 -.129E+01 -.284E+01 -.289E-03 0.671E-03 -.304E-04
-.194E+02 -.144E+03 0.427E+02 0.189E+02 0.147E+03 -.428E+02 0.570E+00 -.343E+01 0.129E+00 -.142E-03 0.108E-02 0.129E-04
0.112E+02 0.430E+02 -.248E+02 -.113E+02 -.457E+02 0.266E+02 0.150E+00 0.266E+01 -.175E+01 -.610E-04 -.616E-04 0.297E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.244E+01 -.202E+00 0.200E+01 -.277E-04 -.456E-04 0.839E-04
-.332E+02 0.281E+02 0.323E+02 0.347E+02 -.298E+02 -.346E+02 -.154E+01 0.172E+01 0.224E+01 0.575E-04 -.819E-04 -.255E-04
-.418E+02 0.884E+00 -.315E+02 0.436E+02 -.333E+00 0.340E+02 -.179E+01 -.542E+00 -.253E+01 0.709E-04 -.250E-04 0.654E-04
0.480E+02 0.292E+01 -.203E+02 -.512E+02 -.341E+01 0.208E+02 0.314E+01 0.467E+00 -.472E+00 -.376E-05 0.348E-04 0.189E-04
-.121E+02 -.116E+02 -.465E+02 0.137E+02 0.122E+02 0.492E+02 -.156E+01 -.578E+00 -.268E+01 -.295E-04 0.537E-04 0.323E-04
0.298E+02 -.234E+02 0.229E+02 -.328E+02 0.241E+02 -.236E+02 0.299E+01 -.725E+00 0.701E+00 0.243E-04 0.853E-04 0.607E-05
-.251E+02 -.268E+02 0.279E+02 0.271E+02 0.282E+02 -.299E+02 -.194E+01 -.140E+01 0.204E+01 -.279E-04 0.773E-04 -.149E-04
-.205E+02 -.288E+02 -.246E+02 0.211E+02 0.298E+02 0.274E+02 -.686E+00 -.100E+01 -.273E+01 -.334E-04 0.846E-04 0.145E-04
-.661E+02 -.656E+02 0.349E+01 0.729E+02 0.698E+02 -.444E+01 -.690E+01 -.431E+01 0.980E+00 -.385E-03 -.115E-03 0.786E-04
-----------------------------------------------------------------------------------------------
-.187E+02 -.123E+02 -.263E+02 -.995E-13 0.568E-13 0.409E-13 0.188E+02 0.124E+02 0.263E+02 -.175E-02 0.104E-02 0.140E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67078 2.45470 4.74363 0.038110 0.005102 -0.033785
5.54007 4.75813 3.62898 -0.019515 0.055530 -0.043838
3.29858 3.79254 6.62277 0.017902 0.001832 0.015254
2.67658 6.43720 6.23835 0.126080 0.090496 -0.007611
3.28092 2.49965 5.61370 -0.043166 0.004433 0.026116
5.98726 3.32859 4.29417 -0.024880 -0.019783 0.023541
2.61682 5.14408 7.26483 -0.033258 0.024077 0.013328
5.32546 6.38807 3.70213 0.046332 -0.026661 -0.007714
3.21159 1.25947 6.42990 0.010796 -0.021031 0.001854
2.12812 2.59709 4.67629 -0.010033 0.006304 -0.010416
6.70027 2.53645 3.26158 0.007593 0.004867 -0.002537
6.83444 3.59100 5.49248 0.009628 0.008000 -0.005911
1.16730 4.91729 7.48370 -0.034865 -0.024254 0.015744
3.35776 5.42210 8.52552 0.010739 0.009705 0.006614
3.91596 6.73270 3.36936 -0.010952 -0.029517 -0.016035
6.24620 7.05042 2.73793 0.030246 0.010825 -0.004548
5.63128 6.88651 5.08433 -0.022542 0.000729 0.003616
3.51147 6.92918 6.14094 -0.098214 -0.100655 0.026328
-----------------------------------------------------------------------------------
total drift: 0.010038 0.015990 0.001293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4254737892 eV
energy without entropy= -90.4411838848 energy(sigma->0) = -90.43071049
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.232 2.979 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.944 0.010 4.199
5 0.671 0.959 0.309 1.939
6 0.671 0.957 0.309 1.937
7 0.674 0.963 0.302 1.938
8 0.686 0.978 0.205 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 160.415
User time (sec): 159.143
System time (sec): 1.272
Elapsed time (sec): 160.565
Maximum memory used (kb): 890500.
Average memory used (kb): N/A
Minor page faults: 173710
Major page faults: 0
Voluntary context switches: 3383