./iterations/neb0_image06_iter281_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 09:37:16
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 0.254 0.488- 6 1.65 5 1.65
2 0.587 0.492 0.536- 6 1.66 8 1.67
3 0.250 0.354 0.631- 7 1.64 5 1.65
4 0.329 0.573 0.515- 7 1.65 8 1.76
5 0.323 0.225 0.558- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.609 0.340 0.473- 12 1.48 11 1.49 1 1.65 2 1.66
7 0.273 0.514 0.658- 14 1.49 13 1.49 3 1.64 4 1.65
8 0.494 0.611 0.465- 16 1.46 17 1.52 2 1.67 4 1.76
9 0.342 0.125 0.666- 5 1.48
10 0.238 0.174 0.447- 5 1.49
11 0.638 0.355 0.328- 6 1.49
12 0.718 0.275 0.549- 6 1.48
13 0.146 0.569 0.714- 7 1.49
14 0.380 0.552 0.754- 7 1.49
15 0.405 0.784 0.492-
16 0.472 0.608 0.320- 8 1.46
17 0.596 0.724 0.473- 8 1.52
18 0.340 0.744 0.465-
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)
0.469346180 0.253596870 0.487603150
0.586789750 0.492084990 0.535734020
0.250293260 0.353801040 0.631086200
0.329296190 0.572597150 0.514501000
0.323353020 0.225191000 0.558261020
0.608627470 0.340060140 0.473460690
0.272959730 0.514137140 0.658089380
0.494014840 0.610928240 0.464782920
0.342199580 0.125142590 0.666068070
0.238383870 0.173952780 0.447499020
0.637809040 0.354946490 0.328110170
0.718264740 0.274839020 0.549117760
0.145839040 0.569145490 0.713973010
0.380144720 0.551921990 0.753723310
0.405408330 0.784065570 0.491704010
0.471855070 0.607753600 0.320243430
0.595955410 0.724041720 0.472527400
0.339545830 0.744312370 0.464573820
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)
0.46934618 0.25359687 0.48760315
0.58678975 0.49208499 0.53573402
0.25029326 0.35380104 0.63108620
0.32929619 0.57259715 0.51450100
0.32335302 0.22519100 0.55826102
0.60862747 0.34006014 0.47346069
0.27295973 0.51413714 0.65808938
0.49401484 0.61092824 0.46478292
0.34219958 0.12514259 0.66606807
0.23838387 0.17395278 0.44749902
0.63780904 0.35494649 0.32811017
0.71826474 0.27483902 0.54911776
0.14583904 0.56914549 0.71397301
0.38014472 0.55192199 0.75372331
0.40540833 0.78406557 0.49170401
0.47185507 0.60775360 0.32024343
0.59595541 0.72404172 0.47252740
0.33954583 0.74431237 0.46457382
position of ions in cartesian coordinates (Angst):
4.69346180 2.53596870 4.87603150
5.86789750 4.92084990 5.35734020
2.50293260 3.53801040 6.31086200
3.29296190 5.72597150 5.14501000
3.23353020 2.25191000 5.58261020
6.08627470 3.40060140 4.73460690
2.72959730 5.14137140 6.58089380
4.94014840 6.10928240 4.64782920
3.42199580 1.25142590 6.66068070
2.38383870 1.73952780 4.47499020
6.37809040 3.54946490 3.28110170
7.18264740 2.74839020 5.49117760
1.45839040 5.69145490 7.13973010
3.80144720 5.51921990 7.53723310
4.05408330 7.84065570 4.91704010
4.71855070 6.07753600 3.20243430
5.95955410 7.24041720 4.72527400
3.39545830 7.44312370 4.64573820
--------------------------------------------------------------------------------------------------------
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 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. 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 1347
Maximum index for augmentation-charges 4062 (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) : 0.3736993E+03 (-0.1431608E+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 = 1177.68651563
-Hartree energ DENC = -2971.42067696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63488714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00614463
eigenvalues EBANDS = -265.93235810
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.69933032 eV
energy without entropy = 373.69318570 energy(sigma->0) = 373.69728212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 845
total energy-change (2. order) :-0.3671238E+03 (-0.3541533E+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 = 1177.68651563
-Hartree energ DENC = -2971.42067696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63488714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00151987
eigenvalues EBANDS = -633.05150320
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6.57556047 eV
energy without entropy = 6.57404060 energy(sigma->0) = 6.57505385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1009710E+03 (-0.1005459E+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 = 1177.68651563
-Hartree energ DENC = -2971.42067696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63488714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02706170
eigenvalues EBANDS = -734.04802573
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.39542023 eV
energy without entropy = -94.42248193 energy(sigma->0) = -94.40444080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4767893E+01 (-0.4749131E+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 = 1177.68651563
-Hartree energ DENC = -2971.42067696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63488714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647039
eigenvalues EBANDS = -738.81532758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.16331340 eV
energy without entropy = -99.18978378 energy(sigma->0) = -99.17213686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9636478E-01 (-0.9631698E-01)
number of electron 49.9999960 magnetization
augmentation part 2.6630835 magnetization
Broyden mixing:
rms(total) = 0.22166E+01 rms(broyden)= 0.22157E+01
rms(prec ) = 0.27195E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -2971.42067696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.63488714
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02647409
eigenvalues EBANDS = -738.91169607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.25967818 eV
energy without entropy = -99.28615227 energy(sigma->0) = -99.26850288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8371940E+01 (-0.2968025E+01)
number of electron 49.9999963 magnetization
augmentation part 2.0847795 magnetization
Broyden mixing:
rms(total) = 0.11561E+01 rms(broyden)= 0.11558E+01
rms(prec ) = 0.12889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1737
1.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3071.79245051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.23227355
PAW double counting = 3094.72327946 -3033.02957713
entropy T*S EENTRO = 0.01438447
eigenvalues EBANDS = -635.35731439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88773773 eV
energy without entropy = -90.90212220 energy(sigma->0) = -90.89253255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8185417E+00 (-0.1650725E+00)
number of electron 49.9999963 magnetization
augmentation part 2.0052097 magnetization
Broyden mixing:
rms(total) = 0.48042E+00 rms(broyden)= 0.48036E+00
rms(prec ) = 0.58680E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1102 1.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3097.02713783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20741083
PAW double counting = 4684.87706495 -4623.25179475
entropy T*S EENTRO = 0.01479737
eigenvalues EBANDS = -611.21120338
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.06919599 eV
energy without entropy = -90.08399336 energy(sigma->0) = -90.07412844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3829410E+00 (-0.5848034E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0288353 magnetization
Broyden mixing:
rms(total) = 0.15884E+00 rms(broyden)= 0.15882E+00
rms(prec ) = 0.22136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
2.1791 1.1036 1.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3113.36856023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46626463
PAW double counting = 5432.15040487 -5370.51411686
entropy T*S EENTRO = 0.01508694
eigenvalues EBANDS = -595.75700114
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.68625496 eV
energy without entropy = -89.70134191 energy(sigma->0) = -89.69128395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8597273E-01 (-0.1217646E-01)
number of electron 49.9999963 magnetization
augmentation part 2.0284468 magnetization
Broyden mixing:
rms(total) = 0.43590E-01 rms(broyden)= 0.43570E-01
rms(prec ) = 0.88227E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5182
2.3793 1.0790 1.0790 1.5356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3129.72795388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44073938
PAW double counting = 5710.33800863 -5648.75454330
entropy T*S EENTRO = 0.01506333
eigenvalues EBANDS = -580.23326323
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60028223 eV
energy without entropy = -89.61534557 energy(sigma->0) = -89.60530334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9984711E-02 (-0.3964236E-02)
number of electron 49.9999964 magnetization
augmentation part 2.0189725 magnetization
Broyden mixing:
rms(total) = 0.30438E-01 rms(broyden)= 0.30427E-01
rms(prec ) = 0.56124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
2.4891 2.4891 0.9642 1.1541 1.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3138.64351092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.78833360
PAW double counting = 5728.25611472 -5666.68354146
entropy T*S EENTRO = 0.01495707
eigenvalues EBANDS = -571.64431736
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59029752 eV
energy without entropy = -89.60525460 energy(sigma->0) = -89.59528321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4190120E-02 (-0.1282844E-02)
number of electron 49.9999963 magnetization
augmentation part 2.0268479 magnetization
Broyden mixing:
rms(total) = 0.18240E-01 rms(broyden)= 0.18230E-01
rms(prec ) = 0.34059E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
2.6435 2.1926 1.0704 1.0704 1.1166 1.1166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3141.05579626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74007980
PAW double counting = 5643.06152568 -5581.44496557
entropy T*S EENTRO = 0.01503313
eigenvalues EBANDS = -569.23203125
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59448764 eV
energy without entropy = -89.60952077 energy(sigma->0) = -89.59949869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9641532E-03 (-0.3360932E-03)
number of electron 49.9999963 magnetization
augmentation part 2.0235152 magnetization
Broyden mixing:
rms(total) = 0.98726E-02 rms(broyden)= 0.98697E-02
rms(prec ) = 0.22927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
3.0299 2.5531 1.4996 0.9468 1.2294 1.1039 1.1039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3143.40676899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84049411
PAW double counting = 5669.43605793 -5607.82699643
entropy T*S EENTRO = 0.01501620
eigenvalues EBANDS = -566.97492145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.59545180 eV
energy without entropy = -89.61046799 energy(sigma->0) = -89.60045720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.4741839E-02 (-0.3299916E-03)
number of electron 49.9999964 magnetization
augmentation part 2.0236119 magnetization
Broyden mixing:
rms(total) = 0.88370E-02 rms(broyden)= 0.88316E-02
rms(prec ) = 0.14527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6381
3.2502 2.3352 2.3352 0.9429 1.1356 1.1356 0.9852 0.9852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3145.42199837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84802414
PAW double counting = 5657.44236277 -5595.81930993
entropy T*S EENTRO = 0.01506725
eigenvalues EBANDS = -564.98600633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60019364 eV
energy without entropy = -89.61526089 energy(sigma->0) = -89.60521605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.1745227E-02 (-0.5516129E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0236453 magnetization
Broyden mixing:
rms(total) = 0.42098E-02 rms(broyden)= 0.42086E-02
rms(prec ) = 0.86431E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7831
4.7186 2.6184 2.2189 0.9287 1.0763 1.1520 1.1520 1.0917 1.0917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.11791219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86574745
PAW double counting = 5663.24570582 -5601.62455142
entropy T*S EENTRO = 0.01505625
eigenvalues EBANDS = -564.30765159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60193886 eV
energy without entropy = -89.61699511 energy(sigma->0) = -89.60695761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 627
total energy-change (2. order) :-0.3276580E-02 (-0.8163238E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0226474 magnetization
Broyden mixing:
rms(total) = 0.34626E-02 rms(broyden)= 0.34585E-02
rms(prec ) = 0.56121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8260
5.5483 2.7575 2.1683 1.6655 1.1061 1.1061 0.9322 0.9322 1.0221 1.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.73401883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86849547
PAW double counting = 5664.44959293 -5602.83071782
entropy T*S EENTRO = 0.01502218
eigenvalues EBANDS = -563.69525621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60521544 eV
energy without entropy = -89.62023763 energy(sigma->0) = -89.61022284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1749171E-02 (-0.1657647E-04)
number of electron 49.9999963 magnetization
augmentation part 2.0230352 magnetization
Broyden mixing:
rms(total) = 0.18573E-02 rms(broyden)= 0.18570E-02
rms(prec ) = 0.30872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9159
6.4043 2.9068 2.4782 1.9231 1.0976 1.0976 1.1161 1.1161 0.9255 1.0049
1.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.77373914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86163780
PAW double counting = 5664.56273761 -5602.94309623
entropy T*S EENTRO = 0.01505423
eigenvalues EBANDS = -563.65122572
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60696461 eV
energy without entropy = -89.62201885 energy(sigma->0) = -89.61198269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.1037513E-02 (-0.2424574E-04)
number of electron 49.9999964 magnetization
augmentation part 2.0233265 magnetization
Broyden mixing:
rms(total) = 0.19314E-02 rms(broyden)= 0.19297E-02
rms(prec ) = 0.26308E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9229
6.6932 3.0924 2.3002 2.3002 1.0687 1.0687 1.3343 1.0886 1.0886 0.9199
1.0600 1.0600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.79315090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85972598
PAW double counting = 5665.24042524 -5603.62060285
entropy T*S EENTRO = 0.01506543
eigenvalues EBANDS = -563.63113184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60800213 eV
energy without entropy = -89.62306755 energy(sigma->0) = -89.61302393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.3816928E-03 (-0.6773714E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0231101 magnetization
Broyden mixing:
rms(total) = 0.88473E-03 rms(broyden)= 0.88415E-03
rms(prec ) = 0.11846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
7.2773 3.6899 2.5957 2.1485 1.5579 1.0491 1.0491 1.0867 1.0867 0.9701
0.9701 0.8899 0.8899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.74927127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85752864
PAW double counting = 5664.38418515 -5602.76439925
entropy T*S EENTRO = 0.01503080
eigenvalues EBANDS = -563.67312473
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60838382 eV
energy without entropy = -89.62341462 energy(sigma->0) = -89.61339409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.7014101E-04 (-0.1615472E-05)
number of electron 49.9999963 magnetization
augmentation part 2.0231272 magnetization
Broyden mixing:
rms(total) = 0.59432E-03 rms(broyden)= 0.59410E-03
rms(prec ) = 0.82014E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9368
7.4481 4.0261 2.6718 2.1660 1.7590 1.1126 1.1126 0.9501 0.9501 0.9226
1.0666 1.0666 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.75014138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85743447
PAW double counting = 5664.34269820 -5602.72279820
entropy T*S EENTRO = 0.01503794
eigenvalues EBANDS = -563.67235180
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60845396 eV
energy without entropy = -89.62349190 energy(sigma->0) = -89.61346661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 415
total energy-change (2. order) :-0.7459620E-04 (-0.9623022E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0231102 magnetization
Broyden mixing:
rms(total) = 0.22704E-03 rms(broyden)= 0.22656E-03
rms(prec ) = 0.35308E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9723
7.7405 4.4158 2.6019 2.5585 1.7843 1.0305 1.0305 1.0833 1.0833 1.1331
1.1331 1.2206 0.9619 0.9619 0.8451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.74372720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85751764
PAW double counting = 5664.19143382 -5602.57163694
entropy T*S EENTRO = 0.01504690
eigenvalues EBANDS = -563.67882961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60852856 eV
energy without entropy = -89.62357545 energy(sigma->0) = -89.61354419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 461
total energy-change (2. order) :-0.5012916E-04 (-0.6554149E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0231017 magnetization
Broyden mixing:
rms(total) = 0.25732E-03 rms(broyden)= 0.25720E-03
rms(prec ) = 0.33662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9593
7.8397 4.6189 2.7469 2.5780 1.7981 1.6444 0.9826 0.9826 1.0905 1.0905
1.1132 1.1132 0.9555 0.9555 0.9196 0.9196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.73138138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85698597
PAW double counting = 5663.89488219 -5602.27492862
entropy T*S EENTRO = 0.01505204
eigenvalues EBANDS = -563.69085571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60857869 eV
energy without entropy = -89.62363073 energy(sigma->0) = -89.61359603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.1418960E-04 (-0.1760137E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0231183 magnetization
Broyden mixing:
rms(total) = 0.21284E-03 rms(broyden)= 0.21282E-03
rms(prec ) = 0.27268E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9925
7.8987 4.8084 2.7787 2.7787 2.3023 1.7114 1.0606 1.0606 1.1424 1.1424
1.1280 1.1280 1.1120 1.1120 0.9193 0.9193 0.8688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.73356618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85710796
PAW double counting = 5663.92167171 -5602.30165940
entropy T*S EENTRO = 0.01504901
eigenvalues EBANDS = -563.68886281
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60859287 eV
energy without entropy = -89.62364189 energy(sigma->0) = -89.61360921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 408
total energy-change (2. order) :-0.7297977E-05 (-0.1964183E-06)
number of electron 49.9999963 magnetization
augmentation part 2.0231183 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1177.68651563
-Hartree energ DENC = -3146.73969255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85739608
PAW double counting = 5664.00817398 -5602.38820374
entropy T*S EENTRO = 0.01504083
eigenvalues EBANDS = -563.68298159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.60860017 eV
energy without entropy = -89.62364100 energy(sigma->0) = -89.61361378
--------------------------------------------------------------------------------------------------------
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 -79.7013 2 -79.6329 3 -79.6998 4 -79.4083 5 -93.1090
6 -93.1366 7 -93.0602 8 -93.4393 9 -39.5651 10 -39.5913
11 -39.6800 12 -39.8046 13 -39.8144 14 -39.5424 15 -41.0890
16 -39.7112 17 -39.6227 18 -41.3625
E-fermi : -5.6073 XC(G=0): -2.5537 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2529 2.00000
2 -23.7825 2.00000
3 -23.5982 2.00000
4 -23.0643 2.00000
5 -14.1232 2.00000
6 -13.2168 2.00000
7 -12.8442 2.00000
8 -11.3182 2.00000
9 -10.5922 2.00000
10 -10.0885 2.00000
11 -9.7479 2.00000
12 -9.3455 2.00000
13 -9.0818 2.00000
14 -8.6999 2.00000
15 -8.5093 2.00000
16 -8.3482 2.00000
17 -7.9696 2.00000
18 -7.6803 2.00000
19 -7.3293 2.00000
20 -7.0257 2.00000
21 -6.7424 2.00000
22 -6.4120 2.00000
23 -6.2586 2.00004
24 -6.0281 2.01127
25 -5.7667 1.97851
26 -0.2115 0.00000
27 0.0584 0.00000
28 0.4160 0.00000
29 0.5001 0.00000
30 0.6963 0.00000
31 1.0201 0.00000
32 1.3972 0.00000
33 1.5439 0.00000
34 1.6781 0.00000
35 1.7369 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2535 2.00000
2 -23.7828 2.00000
3 -23.5987 2.00000
4 -23.0647 2.00000
5 -14.1234 2.00000
6 -13.2171 2.00000
7 -12.8445 2.00000
8 -11.3184 2.00000
9 -10.5924 2.00000
10 -10.0885 2.00000
11 -9.7483 2.00000
12 -9.3443 2.00000
13 -9.0869 2.00000
14 -8.7007 2.00000
15 -8.5102 2.00000
16 -8.3460 2.00000
17 -7.9700 2.00000
18 -7.6810 2.00000
19 -7.3298 2.00000
20 -7.0273 2.00000
21 -6.7429 2.00000
22 -6.4130 2.00000
23 -6.2596 2.00004
24 -6.0286 2.01118
25 -5.7688 1.98389
26 -0.1998 0.00000
27 0.1084 0.00000
28 0.3953 0.00000
29 0.6533 0.00000
30 0.7006 0.00000
31 0.9787 0.00000
32 1.2165 0.00000
33 1.5744 0.00000
34 1.6923 0.00000
35 1.7229 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2533 2.00000
2 -23.7830 2.00000
3 -23.5988 2.00000
4 -23.0646 2.00000
5 -14.1211 2.00000
6 -13.2224 2.00000
7 -12.8449 2.00000
8 -11.3097 2.00000
9 -10.5868 2.00000
10 -10.1007 2.00000
11 -9.7488 2.00000
12 -9.3592 2.00000
13 -9.0807 2.00000
14 -8.7032 2.00000
15 -8.5005 2.00000
16 -8.3321 2.00000
17 -7.9749 2.00000
18 -7.6810 2.00000
19 -7.3316 2.00000
20 -7.0281 2.00000
21 -6.7393 2.00000
22 -6.4121 2.00000
23 -6.2670 2.00003
24 -6.0279 2.01130
25 -5.7727 1.99312
26 -0.1717 0.00000
27 0.1788 0.00000
28 0.4047 0.00000
29 0.5535 0.00000
30 0.8805 0.00000
31 0.9638 0.00000
32 1.0702 0.00000
33 1.2799 0.00000
34 1.7162 0.00000
35 1.8021 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2534 2.00000
2 -23.7828 2.00000
3 -23.5988 2.00000
4 -23.0648 2.00000
5 -14.1234 2.00000
6 -13.2171 2.00000
7 -12.8445 2.00000
8 -11.3186 2.00000
9 -10.5926 2.00000
10 -10.0886 2.00000
11 -9.7486 2.00000
12 -9.3459 2.00000
13 -9.0822 2.00000
14 -8.7006 2.00000
15 -8.5099 2.00000
16 -8.3485 2.00000
17 -7.9704 2.00000
18 -7.6811 2.00000
19 -7.3299 2.00000
20 -7.0268 2.00000
21 -6.7430 2.00000
22 -6.4114 2.00000
23 -6.2604 2.00004
24 -6.0290 2.01109
25 -5.7684 1.98289
26 -0.2030 0.00000
27 0.0932 0.00000
28 0.5072 0.00000
29 0.5234 0.00000
30 0.6728 0.00000
31 0.8622 0.00000
32 1.3477 0.00000
33 1.4665 0.00000
34 1.6325 0.00000
35 1.8351 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2533 2.00000
2 -23.7829 2.00000
3 -23.5988 2.00000
4 -23.0646 2.00000
5 -14.1210 2.00000
6 -13.2224 2.00000
7 -12.8449 2.00000
8 -11.3095 2.00000
9 -10.5865 2.00000
10 -10.1004 2.00000
11 -9.7487 2.00000
12 -9.3576 2.00000
13 -9.0854 2.00000
14 -8.7035 2.00000
15 -8.5008 2.00000
16 -8.3296 2.00000
17 -7.9746 2.00000
18 -7.6808 2.00000
19 -7.3313 2.00000
20 -7.0286 2.00000
21 -6.7392 2.00000
22 -6.4124 2.00000
23 -6.2674 2.00003
24 -6.0279 2.01132
25 -5.7738 1.99565
26 -0.1722 0.00000
27 0.2866 0.00000
28 0.3743 0.00000
29 0.6820 0.00000
30 0.7932 0.00000
31 1.0286 0.00000
32 1.2070 0.00000
33 1.3207 0.00000
34 1.4313 0.00000
35 1.6604 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2532 2.00000
2 -23.7829 2.00000
3 -23.5988 2.00000
4 -23.0647 2.00000
5 -14.1210 2.00000
6 -13.2224 2.00000
7 -12.8449 2.00000
8 -11.3097 2.00000
9 -10.5868 2.00000
10 -10.1005 2.00000
11 -9.7490 2.00000
12 -9.3592 2.00000
13 -9.0807 2.00000
14 -8.7032 2.00000
15 -8.5006 2.00000
16 -8.3317 2.00000
17 -7.9749 2.00000
18 -7.6809 2.00000
19 -7.3315 2.00000
20 -7.0282 2.00000
21 -6.7392 2.00000
22 -6.4109 2.00000
23 -6.2681 2.00003
24 -6.0284 2.01121
25 -5.7733 1.99447
26 -0.1849 0.00000
27 0.2204 0.00000
28 0.5406 0.00000
29 0.5627 0.00000
30 0.8187 0.00000
31 0.9396 0.00000
32 1.0866 0.00000
33 1.2611 0.00000
34 1.5681 0.00000
35 1.6359 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2534 2.00000
2 -23.7828 2.00000
3 -23.5987 2.00000
4 -23.0647 2.00000
5 -14.1234 2.00000
6 -13.2171 2.00000
7 -12.8444 2.00000
8 -11.3183 2.00000
9 -10.5923 2.00000
10 -10.0884 2.00000
11 -9.7484 2.00000
12 -9.3443 2.00000
13 -9.0868 2.00000
14 -8.7008 2.00000
15 -8.5103 2.00000
16 -8.3460 2.00000
17 -7.9699 2.00000
18 -7.6808 2.00000
19 -7.3295 2.00000
20 -7.0274 2.00000
21 -6.7429 2.00000
22 -6.4117 2.00000
23 -6.2604 2.00004
24 -6.0291 2.01107
25 -5.7695 1.98550
26 -0.2105 0.00000
27 0.1271 0.00000
28 0.4717 0.00000
29 0.6707 0.00000
30 0.7741 0.00000
31 0.9261 0.00000
32 1.2894 0.00000
33 1.4009 0.00000
34 1.5268 0.00000
35 1.6729 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2530 2.00000
2 -23.7825 2.00000
3 -23.5983 2.00000
4 -23.0643 2.00000
5 -14.1208 2.00000
6 -13.2222 2.00000
7 -12.8448 2.00000
8 -11.3091 2.00000
9 -10.5861 2.00000
10 -10.1000 2.00000
11 -9.7486 2.00000
12 -9.3572 2.00000
13 -9.0851 2.00000
14 -8.7032 2.00000
15 -8.5004 2.00000
16 -8.3289 2.00000
17 -7.9741 2.00000
18 -7.6800 2.00000
19 -7.3306 2.00000
20 -7.0281 2.00000
21 -6.7386 2.00000
22 -6.4107 2.00000
23 -6.2675 2.00003
24 -6.0276 2.01136
25 -5.7739 1.99588
26 -0.1936 0.00000
27 0.3014 0.00000
28 0.4577 0.00000
29 0.7008 0.00000
30 0.8704 0.00000
31 0.9994 0.00000
32 1.2613 0.00000
33 1.3680 0.00000
34 1.4369 0.00000
35 1.4892 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
13.683 -16.766 -0.028 -0.028 0.002 0.035 0.035 -0.003
-16.766 20.573 0.036 0.036 -0.003 -0.045 -0.045 0.003
-0.028 0.036 -10.253 0.008 -0.051 12.666 -0.010 0.068
-0.028 0.036 0.008 -10.239 0.044 -0.010 12.647 -0.059
0.002 -0.003 -0.051 0.044 -10.360 0.068 -0.059 12.809
0.035 -0.045 12.666 -0.010 0.068 -15.567 0.013 -0.092
0.035 -0.045 -0.010 12.647 -0.059 0.013 -15.541 0.079
-0.003 0.003 0.068 -0.059 12.809 -0.092 0.079 -15.759
total augmentation occupancy for first ion, spin component: 1
3.010 0.573 0.097 0.093 -0.010 0.039 0.038 -0.004
0.573 0.139 0.092 0.091 -0.008 0.018 0.017 -0.002
0.097 0.092 2.270 -0.029 0.114 0.282 -0.013 0.072
0.093 0.091 -0.029 2.256 -0.074 -0.013 0.265 -0.058
-0.010 -0.008 0.114 -0.074 2.485 0.072 -0.058 0.429
0.039 0.018 0.282 -0.013 0.072 0.040 -0.004 0.021
0.038 0.017 -0.013 0.265 -0.058 -0.004 0.036 -0.016
-0.004 -0.002 0.072 -0.058 0.429 0.021 -0.016 0.082
------------------------ 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 657.83174 1143.92191 -624.06931 33.19883 -38.58393 -491.51341
Hartree 1252.28307 1621.96998 272.48644 15.15834 -35.98536 -321.29530
E(xc) -203.95947 -203.68845 -204.91845 0.01317 0.01985 -0.39386
Local -2480.34907 -3329.09302 -242.12465 -47.27949 78.22674 800.08343
n-local 16.02854 13.62498 17.08731 1.03155 -0.61252 0.31528
augment 6.76807 7.15998 7.64863 -0.16418 -0.15247 0.37793
Kinetic 736.78873 740.42847 763.82469 -3.54174 -4.17698 13.40896
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0753386 1.8569063 -2.5322748 -1.5835276 -1.2646673 0.9830400
in kB -11.3359471 2.9750932 -4.0571533 -2.5370920 -2.0262213 1.5750044
external PRESSURE = -4.1393357 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
-----------------------------------------------------------------------------------------------
-.484E+02 0.179E+03 0.892E+02 0.492E+02 -.191E+03 -.101E+03 -.832E+00 0.117E+02 0.116E+02 -.216E-04 0.119E-03 0.436E-04
-.200E+03 -.719E+02 -.886E+02 0.214E+03 0.791E+02 0.112E+03 -.141E+02 -.750E+01 -.241E+02 -.308E-03 -.129E-03 -.769E-03
0.184E+03 0.836E+02 -.119E+03 -.202E+03 -.902E+02 0.128E+03 0.188E+02 0.643E+01 -.797E+01 0.289E-03 0.743E-04 -.800E-04
0.136E+03 -.124E+03 0.909E+02 -.149E+03 0.128E+03 -.112E+03 0.138E+02 -.376E+01 0.209E+02 0.363E-03 0.733E-04 -.110E-03
0.802E+02 0.162E+03 -.531E+01 -.816E+02 -.166E+03 0.553E+01 0.146E+01 0.388E+01 -.277E+00 -.114E-03 0.184E-03 0.167E-03
-.169E+03 0.781E+02 0.659E+02 0.171E+03 -.781E+02 -.674E+02 -.261E+01 -.402E-01 0.149E+01 0.748E-04 -.369E-03 -.256E-03
0.920E+02 -.904E+02 -.158E+03 -.900E+02 0.924E+02 0.160E+03 -.168E+01 -.207E+01 -.225E+01 -.207E-04 -.345E-03 0.539E-04
-.563E+02 -.146E+03 0.838E+02 0.621E+02 0.145E+03 -.913E+02 -.628E+01 0.414E+00 0.752E+01 -.259E-03 0.302E-03 -.321E-03
0.213E+01 0.409E+02 -.349E+02 -.171E+01 -.432E+02 0.372E+02 -.398E+00 0.213E+01 -.234E+01 -.145E-04 0.562E-05 -.164E-04
0.337E+02 0.288E+02 0.333E+02 -.356E+02 -.299E+02 -.356E+02 0.178E+01 0.111E+01 0.240E+01 0.375E-04 -.131E-05 0.261E-04
-.255E+02 0.591E+01 0.510E+02 0.262E+02 -.571E+01 -.540E+02 -.605E+00 -.330E+00 0.309E+01 0.162E-05 0.426E-05 0.170E-04
-.434E+02 0.254E+02 -.167E+02 0.458E+02 -.268E+02 0.184E+02 -.239E+01 0.141E+01 -.165E+01 -.928E-05 0.228E-04 -.277E-04
0.411E+02 -.228E+02 -.281E+02 -.438E+02 0.239E+02 0.289E+02 0.266E+01 -.114E+01 -.128E+01 0.352E-04 -.208E-04 0.290E-04
-.168E+02 -.195E+02 -.521E+02 0.192E+02 0.201E+02 0.544E+02 -.228E+01 -.863E+00 -.200E+01 -.201E-04 0.359E-05 0.777E-05
-.959E+01 -.462E+02 -.289E+01 0.116E+02 0.491E+02 0.369E+01 -.312E+01 -.249E+01 -.154E+01 -.277E-05 -.209E-04 -.258E-04
-.187E+01 -.145E+02 0.568E+02 0.137E+01 0.142E+02 -.606E+02 0.516E+00 -.526E-02 0.327E+01 0.576E-05 0.138E-04 0.391E-04
-.340E+02 -.403E+02 0.588E+01 0.355E+02 0.423E+02 -.521E+01 -.208E+01 -.206E+01 0.227E-01 -.825E-04 -.999E-05 -.456E-04
0.301E+02 -.370E+02 0.207E+02 -.329E+02 0.365E+02 -.217E+02 0.380E+01 0.193E+01 0.132E+01 0.481E-04 -.640E-05 -.128E-04
-----------------------------------------------------------------------------------------------
-.647E+01 -.876E+01 -.824E+01 -.497E-13 -.995E-13 0.604E-13 0.645E+01 0.872E+01 0.824E+01 0.308E-05 -.994E-04 -.128E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69346 2.53597 4.87603 0.036547 0.154451 0.168049
5.86790 4.92085 5.35734 -0.168591 -0.246808 -0.362203
2.50293 3.53801 6.31086 0.120536 -0.190406 0.175254
3.29296 5.72597 5.14501 1.102884 -0.111758 0.077941
3.23353 2.25191 5.58261 -0.003419 -0.262838 -0.053569
6.08627 3.40060 4.73461 -0.192156 0.010612 0.056400
2.72960 5.14137 6.58089 0.331511 -0.050417 0.018586
4.94015 6.10928 4.64783 -0.480034 -0.264130 0.098179
3.42200 1.25143 6.66068 0.028971 -0.133730 0.032257
2.38384 1.73953 4.47499 -0.134559 0.061745 0.091017
6.37809 3.54946 3.28110 0.055521 -0.129216 0.009014
7.18265 2.74839 5.49118 0.012185 -0.027496 0.016901
1.45839 5.69145 7.13973 -0.026611 0.011748 -0.450246
3.80145 5.51922 7.53723 0.074806 -0.325680 0.334793
4.05408 7.84066 4.91704 -1.118019 0.475712 -0.734935
4.71855 6.07754 3.20243 0.009275 -0.324224 -0.502904
5.95955 7.24042 4.72527 -0.647603 -0.069021 0.691641
3.39546 7.44312 4.64574 0.998754 1.421458 0.333827
-----------------------------------------------------------------------------------
total drift: -0.017650 -0.039448 -0.003978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.6086001727 eV
energy without entropy= -89.6236410006 energy(sigma->0) = -89.61361378
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.974 0.005 4.213
2 1.248 2.942 0.007 4.196
3 1.238 2.967 0.005 4.211
4 1.249 2.927 0.006 4.182
5 0.672 0.951 0.304 1.927
6 0.676 0.956 0.300 1.932
7 0.673 0.965 0.304 1.942
8 0.667 0.907 0.270 1.844
9 0.153 0.001 0.000 0.154
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 0.151 0.001 0.000 0.151
14 0.153 0.001 0.000 0.154
15 0.154 0.001 0.000 0.155
16 0.155 0.001 0.000 0.156
17 0.147 0.001 0.000 0.148
18 0.142 0.002 0.000 0.144
--------------------------------------------------
tot 9.17 15.60 1.20 25.97
total amount of memory used by VASP MPI-rank0 218270. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1520. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.322
User time (sec): 161.410
System time (sec): 0.912
Elapsed time (sec): 162.533
Maximum memory used (kb): 882788.
Average memory used (kb): N/A
Minor page faults: 189235
Major page faults: 0
Voluntary context switches: 4882