./iterations/neb0_image01_iter131_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 02:35:30
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 0.246 0.475- 6 1.64 5 1.64
2 0.554 0.476 0.362- 6 1.64 8 1.64
3 0.329 0.379 0.663- 5 1.64 7 1.65
4 0.268 0.644 0.624- 18 0.97 7 1.65
5 0.328 0.250 0.562- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.599 0.333 0.429- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.261 0.514 0.727- 13 1.49 14 1.49 3 1.65 4 1.65
8 0.533 0.639 0.370- 16 1.49 15 1.49 17 1.50 2 1.64
9 0.322 0.126 0.643- 5 1.49
10 0.213 0.260 0.468- 5 1.49
11 0.670 0.253 0.326- 6 1.49
12 0.683 0.360 0.549- 6 1.49
13 0.116 0.492 0.749- 7 1.49
14 0.335 0.542 0.853- 7 1.49
15 0.392 0.673 0.336- 8 1.49
16 0.626 0.705 0.274- 8 1.49
17 0.563 0.689 0.508- 8 1.50
18 0.352 0.691 0.613- 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)
0.467033550 0.246243820 0.474698890
0.554189820 0.476030670 0.361919480
0.329490380 0.379097140 0.663069670
0.267782370 0.643821780 0.624435470
0.327890060 0.250032270 0.561874900
0.598638520 0.333061460 0.429172220
0.261025060 0.514308550 0.727064540
0.533156260 0.638844650 0.369617200
0.321628850 0.125797380 0.643201800
0.212537810 0.259752010 0.468224790
0.669788610 0.253354050 0.326015960
0.683435690 0.360062320 0.548824510
0.115816090 0.491928100 0.748713500
0.335085190 0.541789120 0.853315010
0.392237050 0.673163830 0.335535100
0.625962130 0.705307720 0.274049820
0.562844220 0.688521190 0.508186540
0.351544410 0.691401920 0.613138560
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)
0.46703355 0.24624382 0.47469889
0.55418982 0.47603067 0.36191948
0.32949038 0.37909714 0.66306967
0.26778237 0.64382178 0.62443547
0.32789006 0.25003227 0.56187490
0.59863852 0.33306146 0.42917222
0.26102506 0.51430855 0.72706454
0.53315626 0.63884465 0.36961720
0.32162885 0.12579738 0.64320180
0.21253781 0.25975201 0.46822479
0.66978861 0.25335405 0.32601596
0.68343569 0.36006232 0.54882451
0.11581609 0.49192810 0.74871350
0.33508519 0.54178912 0.85331501
0.39223705 0.67316383 0.33553510
0.62596213 0.70530772 0.27404982
0.56284422 0.68852119 0.50818654
0.35154441 0.69140192 0.61313856
position of ions in cartesian coordinates (Angst):
4.67033550 2.46243820 4.74698890
5.54189820 4.76030670 3.61919480
3.29490380 3.79097140 6.63069670
2.67782370 6.43821780 6.24435470
3.27890060 2.50032270 5.61874900
5.98638520 3.33061460 4.29172220
2.61025060 5.14308550 7.27064540
5.33156260 6.38844650 3.69617200
3.21628850 1.25797380 6.43201800
2.12537810 2.59752010 4.68224790
6.69788610 2.53354050 3.26015960
6.83435690 3.60062320 5.48824510
1.15816090 4.91928100 7.48713500
3.35085190 5.41789120 8.53315010
3.92237050 6.73163830 3.35535100
6.25962130 7.05307720 2.74049820
5.62844220 6.88521190 5.08186540
3.51544410 6.91401920 6.13138560
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 4061 (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) : 0.3661982E+03 (-0.1429863E+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 = 859.49444854
-Hartree energ DENC = -2653.92972207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86566598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00363915
eigenvalues EBANDS = -271.95338592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.19818537 eV
energy without entropy = 366.20182452 energy(sigma->0) = 366.19939842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3628707E+03 (-0.3497073E+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 = 859.49444854
-Hartree energ DENC = -2653.92972207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86566598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00313017
eigenvalues EBANDS = -634.83089418
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.32744643 eV
energy without entropy = 3.32431627 energy(sigma->0) = 3.32640304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 674
total energy-change (2. order) :-0.9903260E+02 (-0.9868964E+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 = 859.49444854
-Hartree energ DENC = -2653.92972207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86566598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02100279
eigenvalues EBANDS = -733.88136185
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.70514862 eV
energy without entropy = -95.72615141 energy(sigma->0) = -95.71214955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4512519E+01 (-0.4502418E+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 = 859.49444854
-Hartree energ DENC = -2653.92972207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86566598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02805402
eigenvalues EBANDS = -738.40093212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.21766766 eV
energy without entropy = -100.24572167 energy(sigma->0) = -100.22701900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8992890E-01 (-0.8988139E-01)
number of electron 49.9999911 magnetization
augmentation part 2.6734002 magnetization
Broyden mixing:
rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2653.92972207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86566598
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02759345
eigenvalues EBANDS = -738.49040046
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30759656 eV
energy without entropy = -100.33519001 energy(sigma->0) = -100.31679438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 685
total energy-change (2. order) : 0.8625205E+01 (-0.3112491E+01)
number of electron 49.9999925 magnetization
augmentation part 2.1094868 magnetization
Broyden mixing:
rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01
rms(prec ) = 0.12992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1675
1.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2756.89214216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.63300790
PAW double counting = 3105.64407351 -3044.05940533
entropy T*S EENTRO = 0.01994966
eigenvalues EBANDS = -632.15747469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.68239137 eV
energy without entropy = -91.70234103 energy(sigma->0) = -91.68904126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8057549E+00 (-0.1827486E+00)
number of electron 49.9999927 magnetization
augmentation part 2.0232398 magnetization
Broyden mixing:
rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.58953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2640
1.1396 1.3884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2782.92562709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71558371
PAW double counting = 4726.81161503 -4665.33685584
entropy T*S EENTRO = 0.01815813
eigenvalues EBANDS = -607.28911010
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87663642 eV
energy without entropy = -90.89479455 energy(sigma->0) = -90.88268913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3781640E+00 (-0.5560941E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0463268 magnetization
Broyden mixing:
rms(total) = 0.16715E+00 rms(broyden)= 0.16714E+00
rms(prec ) = 0.22688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
2.2065 1.1009 1.1009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2797.87182023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.95730015
PAW double counting = 5444.96216695 -5383.49000524
entropy T*S EENTRO = 0.01737683
eigenvalues EBANDS = -593.20309063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49847245 eV
energy without entropy = -90.51584928 energy(sigma->0) = -90.50426472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8337331E-01 (-0.1355945E-01)
number of electron 49.9999926 magnetization
augmentation part 2.0494749 magnetization
Broyden mixing:
rms(total) = 0.42500E-01 rms(broyden)= 0.42477E-01
rms(prec ) = 0.83984E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5242
2.3765 1.1076 1.1076 1.5050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2813.80056464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.98661958
PAW double counting = 5753.50505485 -5692.08922269
entropy T*S EENTRO = 0.01700292
eigenvalues EBANDS = -578.16358889
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41509914 eV
energy without entropy = -90.43210205 energy(sigma->0) = -90.42076678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4982666E-02 (-0.4541608E-02)
number of electron 49.9999927 magnetization
augmentation part 2.0385639 magnetization
Broyden mixing:
rms(total) = 0.31509E-01 rms(broyden)= 0.31495E-01
rms(prec ) = 0.53286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5476
2.2924 2.2924 0.9137 1.1197 1.1197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2822.48724777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35310339
PAW double counting = 5789.06868014 -5727.66716094
entropy T*S EENTRO = 0.01669343
eigenvalues EBANDS = -569.82378446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41011647 eV
energy without entropy = -90.42680991 energy(sigma->0) = -90.41568095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3941447E-02 (-0.6617896E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0408961 magnetization
Broyden mixing:
rms(total) = 0.13579E-01 rms(broyden)= 0.13578E-01
rms(prec ) = 0.31682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5516
2.6790 1.9407 1.0260 1.1872 1.2382 1.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2823.43709611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30204110
PAW double counting = 5736.36416207 -5674.92991095
entropy T*S EENTRO = 0.01652927
eigenvalues EBANDS = -568.85938303
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41405792 eV
energy without entropy = -90.43058719 energy(sigma->0) = -90.41956767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 626
total energy-change (2. order) :-0.3616113E-02 (-0.6965620E-03)
number of electron 49.9999926 magnetization
augmentation part 2.0454445 magnetization
Broyden mixing:
rms(total) = 0.13009E-01 rms(broyden)= 0.12999E-01
rms(prec ) = 0.22881E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5158
2.6501 2.5669 0.9514 1.1234 1.1234 1.0976 1.0976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2825.79807442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37117306
PAW double counting = 5734.54636099 -5673.09894744
entropy T*S EENTRO = 0.01632925
eigenvalues EBANDS = -566.58411521
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41767403 eV
energy without entropy = -90.43400328 energy(sigma->0) = -90.42311711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.2571167E-02 (-0.1545028E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0439692 magnetization
Broyden mixing:
rms(total) = 0.73901E-02 rms(broyden)= 0.73888E-02
rms(prec ) = 0.14395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6514
3.3422 2.5407 2.0363 0.9284 1.0897 1.0897 1.0923 1.0923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2826.68332622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36113094
PAW double counting = 5716.99536975 -5655.54650002
entropy T*S EENTRO = 0.01633544
eigenvalues EBANDS = -565.69285482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42024520 eV
energy without entropy = -90.43658064 energy(sigma->0) = -90.42569034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2966962E-02 (-0.1349541E-03)
number of electron 49.9999927 magnetization
augmentation part 2.0426324 magnetization
Broyden mixing:
rms(total) = 0.59272E-02 rms(broyden)= 0.59239E-02
rms(prec ) = 0.92669E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7161
4.3899 2.4769 2.3660 1.1433 1.1433 1.0652 0.8965 0.9819 0.9819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.08895267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39475714
PAW double counting = 5726.24141073 -5664.79310637
entropy T*S EENTRO = 0.01625903
eigenvalues EBANDS = -564.32317976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42321216 eV
energy without entropy = -90.43947119 energy(sigma->0) = -90.42863184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1968316E-02 (-0.3715102E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0415483 magnetization
Broyden mixing:
rms(total) = 0.47226E-02 rms(broyden)= 0.47213E-02
rms(prec ) = 0.68717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7688
5.1036 2.6448 2.3758 1.4134 1.0750 1.0750 1.0705 1.0705 0.9297 0.9297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.61987287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40953327
PAW double counting = 5731.15473802 -5669.70941178
entropy T*S EENTRO = 0.01619700
eigenvalues EBANDS = -563.80596386
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42518048 eV
energy without entropy = -90.44137748 energy(sigma->0) = -90.43057948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1373990E-02 (-0.8197452E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0435633 magnetization
Broyden mixing:
rms(total) = 0.35411E-02 rms(broyden)= 0.35364E-02
rms(prec ) = 0.49249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8789
5.9899 3.0330 2.5917 1.8254 1.0207 1.0207 1.1410 1.1410 1.0910 0.9484
0.8647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.54468640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39475387
PAW double counting = 5725.47436330 -5664.02437180
entropy T*S EENTRO = 0.01617536
eigenvalues EBANDS = -563.87238854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42655447 eV
energy without entropy = -90.44272983 energy(sigma->0) = -90.43194625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.7640323E-03 (-0.1439261E-04)
number of electron 49.9999927 magnetization
augmentation part 2.0435679 magnetization
Broyden mixing:
rms(total) = 0.24617E-02 rms(broyden)= 0.24614E-02
rms(prec ) = 0.31123E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8692
6.4951 3.0673 2.4493 2.1839 1.0263 1.0263 1.1377 1.1377 0.8732 1.0071
1.0071 1.0191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.60119973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39370739
PAW double counting = 5727.15663646 -5665.70691061
entropy T*S EENTRO = 0.01619192
eigenvalues EBANDS = -563.81534366
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42731850 eV
energy without entropy = -90.44351041 energy(sigma->0) = -90.43271580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.2248332E-03 (-0.7114902E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0433881 magnetization
Broyden mixing:
rms(total) = 0.11492E-02 rms(broyden)= 0.11483E-02
rms(prec ) = 0.15246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9432
6.8714 3.4533 2.5091 2.5091 1.6869 1.0440 1.0440 1.1562 1.1562 1.0325
1.0325 0.8834 0.8834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.55710717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39085703
PAW double counting = 5727.21090859 -5665.76086020
entropy T*S EENTRO = 0.01618479
eigenvalues EBANDS = -563.85712611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42754333 eV
energy without entropy = -90.44372812 energy(sigma->0) = -90.43293826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1903383E-03 (-0.5056854E-05)
number of electron 49.9999927 magnetization
augmentation part 2.0428610 magnetization
Broyden mixing:
rms(total) = 0.69366E-03 rms(broyden)= 0.69269E-03
rms(prec ) = 0.88977E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9331
7.2606 4.0612 2.6551 2.2513 1.7149 1.0263 1.0263 1.1075 1.1075 1.0920
1.0920 0.9782 0.8450 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.59217673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39337035
PAW double counting = 5729.57915818 -5668.12987630
entropy T*S EENTRO = 0.01617477
eigenvalues EBANDS = -563.82398368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42773367 eV
energy without entropy = -90.44390844 energy(sigma->0) = -90.43312526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1943793E-04 (-0.3811557E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0428608 magnetization
Broyden mixing:
rms(total) = 0.68532E-03 rms(broyden)= 0.68523E-03
rms(prec ) = 0.84464E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9352
7.4557 4.1056 2.6019 2.1382 2.1382 1.0688 1.0688 1.1946 1.1946 1.1942
1.1942 1.0011 0.9002 0.9002 0.8711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.59014385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39326363
PAW double counting = 5729.42915993 -5667.97991032
entropy T*S EENTRO = 0.01618025
eigenvalues EBANDS = -563.82590249
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42775311 eV
energy without entropy = -90.44393335 energy(sigma->0) = -90.43314652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.4068149E-04 (-0.7071813E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0429111 magnetization
Broyden mixing:
rms(total) = 0.48901E-03 rms(broyden)= 0.48890E-03
rms(prec ) = 0.62368E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9667
7.6613 4.5622 2.7482 2.7482 2.1604 1.5222 1.0338 1.0338 1.1006 1.1006
1.1094 1.1094 0.9205 0.9205 0.8890 0.8472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.58365739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39324690
PAW double counting = 5728.42018314 -5666.97100723
entropy T*S EENTRO = 0.01618564
eigenvalues EBANDS = -563.83234460
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42779379 eV
energy without entropy = -90.44397943 energy(sigma->0) = -90.43318900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1175949E-04 (-0.4327862E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0429834 magnetization
Broyden mixing:
rms(total) = 0.23065E-03 rms(broyden)= 0.23047E-03
rms(prec ) = 0.28784E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9233
7.7018 4.6809 2.7507 2.7507 2.1003 1.6748 1.0824 1.0824 1.0663 1.0663
1.1187 1.1187 0.9719 0.9719 0.8913 0.8913 0.7752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.57193100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39259783
PAW double counting = 5727.96065915 -5666.51133106
entropy T*S EENTRO = 0.01618014
eigenvalues EBANDS = -563.84358034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42780555 eV
energy without entropy = -90.44398569 energy(sigma->0) = -90.43319893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 536
total energy-change (2. order) :-0.1659677E-05 (-0.2508479E-06)
number of electron 49.9999927 magnetization
augmentation part 2.0429834 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.49444854
-Hartree energ DENC = -2828.56954188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39240119
PAW double counting = 5728.06062623 -5666.61123851
entropy T*S EENTRO = 0.01617664
eigenvalues EBANDS = -563.84583061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42780721 eV
energy without entropy = -90.44398385 energy(sigma->0) = -90.43319942
--------------------------------------------------------------------------------------------------------
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 -79.6738 2 -79.7321 3 -79.6754 4 -79.6141 5 -93.1181
6 -93.1198 7 -92.9771 8 -92.8649 9 -39.6620 10 -39.6528
11 -39.6626 12 -39.6361 13 -39.6160 14 -39.5940 15 -39.7673
16 -39.7915 17 -39.9007 18 -43.9243
E-fermi : -5.7994 XC(G=0): -2.6544 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2088 2.00000
2 -24.0118 2.00000
3 -23.6826 2.00000
4 -23.3477 2.00000
5 -14.1030 2.00000
6 -13.4467 2.00000
7 -12.6327 2.00000
8 -11.6014 2.00000
9 -10.5848 2.00000
10 -9.7621 2.00000
11 -9.4562 2.00000
12 -9.2901 2.00000
13 -9.0183 2.00000
14 -8.6094 2.00000
15 -8.4630 2.00000
16 -8.2154 2.00000
17 -7.9189 2.00000
18 -7.7302 2.00000
19 -7.1181 2.00000
20 -6.9299 2.00000
21 -6.7103 2.00000
22 -6.5624 2.00000
23 -6.3378 2.00094
24 -6.2084 2.01378
25 -5.9620 1.98650
26 -0.0015 0.00000
27 0.0313 0.00000
28 0.5455 0.00000
29 0.6408 0.00000
30 0.7223 0.00000
31 1.1206 0.00000
32 1.3733 0.00000
33 1.5000 0.00000
34 1.6344 0.00000
35 1.6726 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0124 2.00000
3 -23.6830 2.00000
4 -23.3482 2.00000
5 -14.1032 2.00000
6 -13.4470 2.00000
7 -12.6332 2.00000
8 -11.6018 2.00000
9 -10.5844 2.00000
10 -9.7619 2.00000
11 -9.4585 2.00000
12 -9.2907 2.00000
13 -9.0182 2.00000
14 -8.6099 2.00000
15 -8.4628 2.00000
16 -8.2153 2.00000
17 -7.9200 2.00000
18 -7.7308 2.00000
19 -7.1206 2.00000
20 -6.9316 2.00000
21 -6.7109 2.00000
22 -6.5633 2.00000
23 -6.3401 2.00089
24 -6.2036 2.01492
25 -5.9664 1.99706
26 0.0188 0.00000
27 0.1492 0.00000
28 0.5712 0.00000
29 0.6654 0.00000
30 0.7657 0.00000
31 0.9313 0.00000
32 1.2670 0.00000
33 1.4337 0.00000
34 1.6408 0.00000
35 1.6930 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0124 2.00000
3 -23.6830 2.00000
4 -23.3482 2.00000
5 -14.1028 2.00000
6 -13.4467 2.00000
7 -12.6345 2.00000
8 -11.6021 2.00000
9 -10.5825 2.00000
10 -9.7626 2.00000
11 -9.4566 2.00000
12 -9.2918 2.00000
13 -9.0180 2.00000
14 -8.6085 2.00000
15 -8.4669 2.00000
16 -8.2174 2.00000
17 -7.9225 2.00000
18 -7.7301 2.00000
19 -7.1171 2.00000
20 -6.9316 2.00000
21 -6.7127 2.00000
22 -6.5631 2.00000
23 -6.3345 2.00102
24 -6.2092 2.01360
25 -5.9566 1.97289
26 0.0222 0.00000
27 0.0399 0.00000
28 0.5005 0.00000
29 0.6627 0.00000
30 0.9439 0.00000
31 0.9785 0.00000
32 1.1094 0.00000
33 1.4551 0.00000
34 1.5584 0.00000
35 1.7140 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2094 2.00000
2 -24.0124 2.00000
3 -23.6830 2.00000
4 -23.3482 2.00000
5 -14.1033 2.00000
6 -13.4467 2.00000
7 -12.6332 2.00000
8 -11.6022 2.00000
9 -10.5846 2.00000
10 -9.7627 2.00000
11 -9.4576 2.00000
12 -9.2911 2.00000
13 -9.0174 2.00000
14 -8.6086 2.00000
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16 -8.2168 2.00000
17 -7.9200 2.00000
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19 -7.1196 2.00000
20 -6.9286 2.00000
21 -6.7110 2.00000
22 -6.5627 2.00000
23 -6.3400 2.00089
24 -6.2098 2.01347
25 -5.9630 1.98899
26 0.0172 0.00000
27 0.1614 0.00000
28 0.4689 0.00000
29 0.6895 0.00000
30 0.7725 0.00000
31 1.0073 0.00000
32 1.2082 0.00000
33 1.4163 0.00000
34 1.5791 0.00000
35 1.6959 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2093 2.00000
2 -24.0124 2.00000
3 -23.6831 2.00000
4 -23.3481 2.00000
5 -14.1028 2.00000
6 -13.4467 2.00000
7 -12.6346 2.00000
8 -11.6018 2.00000
9 -10.5818 2.00000
10 -9.7620 2.00000
11 -9.4586 2.00000
12 -9.2919 2.00000
13 -9.0174 2.00000
14 -8.6084 2.00000
15 -8.4665 2.00000
16 -8.2166 2.00000
17 -7.9229 2.00000
18 -7.7300 2.00000
19 -7.1191 2.00000
20 -6.9324 2.00000
21 -6.7124 2.00000
22 -6.5634 2.00000
23 -6.3361 2.00098
24 -6.2035 2.01495
25 -5.9604 1.98271
26 0.0332 0.00000
27 0.1263 0.00000
28 0.5859 0.00000
29 0.7127 0.00000
30 0.8434 0.00000
31 1.0227 0.00000
32 1.1990 0.00000
33 1.2828 0.00000
34 1.5131 0.00000
35 1.5508 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2092 2.00000
2 -24.0123 2.00000
3 -23.6830 2.00000
4 -23.3483 2.00000
5 -14.1029 2.00000
6 -13.4464 2.00000
7 -12.6347 2.00000
8 -11.6022 2.00000
9 -10.5820 2.00000
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12 -9.2924 2.00000
13 -9.0166 2.00000
14 -8.6072 2.00000
15 -8.4671 2.00000
16 -8.2182 2.00000
17 -7.9229 2.00000
18 -7.7303 2.00000
19 -7.1178 2.00000
20 -6.9296 2.00000
21 -6.7126 2.00000
22 -6.5627 2.00000
23 -6.3360 2.00098
24 -6.2097 2.01349
25 -5.9564 1.97235
26 0.0648 0.00000
27 0.1118 0.00000
28 0.5059 0.00000
29 0.6965 0.00000
30 0.8235 0.00000
31 1.0228 0.00000
32 1.1358 0.00000
33 1.3185 0.00000
34 1.4773 0.00000
35 1.7403 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2091 2.00000
2 -24.0124 2.00000
3 -23.6829 2.00000
4 -23.3483 2.00000
5 -14.1033 2.00000
6 -13.4467 2.00000
7 -12.6334 2.00000
8 -11.6019 2.00000
9 -10.5839 2.00000
10 -9.7621 2.00000
11 -9.4593 2.00000
12 -9.2913 2.00000
13 -9.0168 2.00000
14 -8.6084 2.00000
15 -8.4630 2.00000
16 -8.2160 2.00000
17 -7.9205 2.00000
18 -7.7309 2.00000
19 -7.1215 2.00000
20 -6.9295 2.00000
21 -6.7105 2.00000
22 -6.5630 2.00000
23 -6.3416 2.00086
24 -6.2041 2.01481
25 -5.9664 1.99705
26 0.0296 0.00000
27 0.2493 0.00000
28 0.6072 0.00000
29 0.6722 0.00000
30 0.8210 0.00000
31 0.9778 0.00000
32 1.1969 0.00000
33 1.2760 0.00000
34 1.4220 0.00000
35 1.5661 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2089 2.00000
2 -24.0120 2.00000
3 -23.6826 2.00000
4 -23.3478 2.00000
5 -14.1027 2.00000
6 -13.4463 2.00000
7 -12.6344 2.00000
8 -11.6016 2.00000
9 -10.5811 2.00000
10 -9.7619 2.00000
11 -9.4591 2.00000
12 -9.2923 2.00000
13 -9.0156 2.00000
14 -8.6065 2.00000
15 -8.4662 2.00000
16 -8.2170 2.00000
17 -7.9230 2.00000
18 -7.7297 2.00000
19 -7.1192 2.00000
20 -6.9297 2.00000
21 -6.7117 2.00000
22 -6.5628 2.00000
23 -6.3370 2.00096
24 -6.2035 2.01495
25 -5.9597 1.98096
26 0.0738 0.00000
27 0.1873 0.00000
28 0.5798 0.00000
29 0.6521 0.00000
30 0.9420 0.00000
31 1.0975 0.00000
32 1.1570 0.00000
33 1.2974 0.00000
34 1.4720 0.00000
35 1.5502 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
13.677 -16.758 -0.043 -0.020 0.004 0.054 0.025 -0.005
-16.758 20.563 0.055 0.025 -0.005 -0.069 -0.032 0.006
-0.043 0.055 -10.245 0.013 -0.037 12.655 -0.017 0.050
-0.020 0.025 0.013 -10.249 0.062 -0.017 12.659 -0.083
0.004 -0.005 -0.037 0.062 -10.343 0.050 -0.083 12.786
0.054 -0.069 12.655 -0.017 0.050 -15.550 0.023 -0.067
0.025 -0.032 -0.017 12.659 -0.083 0.023 -15.557 0.111
-0.005 0.006 0.050 -0.083 12.786 -0.067 0.111 -15.727
total augmentation occupancy for first ion, spin component: 1
3.013 0.574 0.151 0.069 -0.012 0.061 0.028 -0.005
0.574 0.140 0.140 0.065 -0.012 0.028 0.013 -0.002
0.151 0.140 2.269 -0.024 0.074 0.280 -0.017 0.051
0.069 0.065 -0.024 2.291 -0.124 -0.017 0.287 -0.085
-0.012 -0.012 0.074 -0.124 2.464 0.051 -0.085 0.414
0.061 0.028 0.280 -0.017 0.051 0.039 -0.005 0.014
0.028 0.013 -0.017 0.287 -0.085 -0.005 0.042 -0.024
-0.005 -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 5.63021 947.22250 -93.36029 -58.60539 -42.32811 -591.39815
Hartree 733.92892 1378.17816 716.47676 -58.16152 -20.44611 -425.13805
E(xc) -204.13627 -203.52132 -204.44962 0.06165 -0.03763 -0.33295
Local -1314.51864 -2880.06393 -1219.25276 124.13567 59.61015 1002.77132
n-local 17.06523 16.40253 15.94818 0.42531 -0.62187 -0.21857
augment 6.93053 6.58143 8.26931 -0.56854 0.25789 0.54707
Kinetic 744.62407 724.63502 765.81279 -7.15884 3.57948 13.58427
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9428918 -3.0325549 -3.0225752 0.1283478 0.0137864 -0.1850505
in kB -4.7150346 -4.8586907 -4.8427014 0.2056360 0.0220883 -0.2964837
external PRESSURE = -4.8054756 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
-----------------------------------------------------------------------------------------------
-.307E+02 0.179E+03 0.592E+02 0.322E+02 -.197E+03 -.674E+02 -.154E+01 0.176E+02 0.818E+01 -.241E-03 -.249E-03 0.350E-03
-.579E+02 -.406E+02 0.137E+03 0.534E+02 0.359E+02 -.152E+03 0.444E+01 0.462E+01 0.151E+02 0.260E-03 0.187E-03 -.260E-03
0.133E+02 0.489E+02 -.125E+03 0.239E+00 -.498E+02 0.133E+03 -.136E+02 0.858E+00 -.792E+01 -.405E-03 -.293E-03 0.786E-04
0.109E+03 -.159E+03 0.211E+02 -.143E+03 0.165E+03 -.364E+02 0.340E+02 -.583E+01 0.154E+02 -.779E-03 0.648E-03 0.189E-03
0.114E+03 0.133E+03 -.372E+00 -.117E+03 -.135E+03 0.170E+00 0.280E+01 0.217E+01 0.208E+00 -.476E-03 -.364E-03 0.291E-03
-.161E+03 0.642E+02 0.179E+02 0.164E+03 -.652E+02 -.172E+02 -.352E+01 0.108E+01 -.743E+00 0.605E-03 -.617E-03 0.300E-03
0.798E+02 -.260E+02 -.146E+03 -.813E+02 0.273E+02 0.149E+03 0.155E+01 -.124E+01 -.289E+01 -.273E-03 0.694E-03 -.733E-04
-.195E+02 -.144E+03 0.423E+02 0.189E+02 0.148E+03 -.424E+02 0.539E+00 -.327E+01 0.138E+00 -.138E-03 0.106E-02 -.113E-04
0.110E+02 0.431E+02 -.248E+02 -.111E+02 -.458E+02 0.265E+02 0.135E+00 0.266E+01 -.175E+01 -.609E-04 -.651E-04 0.355E-04
0.441E+02 0.127E+02 0.283E+02 -.466E+02 -.125E+02 -.303E+02 0.244E+01 -.202E+00 0.200E+01 -.305E-04 -.436E-04 0.814E-04
-.331E+02 0.282E+02 0.323E+02 0.346E+02 -.299E+02 -.345E+02 -.153E+01 0.172E+01 0.224E+01 0.602E-04 -.861E-04 -.365E-04
-.418E+02 0.709E+00 -.315E+02 0.436E+02 -.149E+00 0.340E+02 -.178E+01 -.559E+00 -.253E+01 0.754E-04 -.229E-04 0.748E-04
0.479E+02 0.283E+01 -.201E+02 -.511E+02 -.331E+01 0.206E+02 0.313E+01 0.459E+00 -.467E+00 -.814E-05 0.373E-04 0.195E-04
-.121E+02 -.116E+02 -.465E+02 0.136E+02 0.122E+02 0.491E+02 -.156E+01 -.571E+00 -.268E+01 -.267E-04 0.562E-04 0.368E-04
0.298E+02 -.233E+02 0.229E+02 -.328E+02 0.240E+02 -.237E+02 0.298E+01 -.716E+00 0.716E+00 0.134E-04 0.859E-04 0.233E-06
-.253E+02 -.269E+02 0.276E+02 0.273E+02 0.283E+02 -.297E+02 -.195E+01 -.140E+01 0.202E+01 -.219E-04 0.796E-04 -.259E-04
-.203E+02 -.288E+02 -.246E+02 0.209E+02 0.298E+02 0.274E+02 -.668E+00 -.998E+00 -.273E+01 -.313E-04 0.897E-04 0.251E-04
-.670E+02 -.646E+02 0.498E+01 0.741E+02 0.689E+02 -.610E+01 -.705E+01 -.425E+01 0.113E+01 -.432E-03 -.128E-03 0.912E-04
-----------------------------------------------------------------------------------------------
-.189E+02 -.122E+02 -.255E+02 -.142E-13 0.171E-12 0.355E-14 0.189E+02 0.122E+02 0.254E+02 -.191E-02 0.107E-02 0.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67034 2.46244 4.74699 -0.038975 -0.017197 -0.002604
5.54190 4.76031 3.61919 0.011569 -0.054308 -0.019206
3.29490 3.79097 6.63070 -0.002684 0.008149 0.016621
2.67782 6.43822 6.24435 -0.066825 -0.061451 0.040334
3.27890 2.50032 5.61875 0.012817 0.016874 0.006205
5.98639 3.33061 4.29172 0.002197 0.038436 -0.013431
2.61025 5.14309 7.27065 -0.011151 0.063928 -0.007823
5.33156 6.38845 3.69617 0.007252 0.027003 -0.006992
3.21629 1.25797 6.43202 0.008031 -0.020506 -0.000746
2.12538 2.59752 4.68225 -0.007854 0.002951 -0.011128
6.69789 2.53354 3.26016 -0.001746 0.015426 0.015251
6.83436 3.60062 5.48825 0.010443 0.001190 -0.011984
1.15816 4.91928 7.48714 -0.003129 -0.015275 0.003617
3.35085 5.41789 8.53315 -0.004272 0.008700 -0.001655
3.92237 6.73164 3.35535 0.009294 -0.018513 -0.011520
6.25962 7.05308 2.74050 0.026878 0.012910 -0.005132
5.62844 6.88521 5.08187 -0.024977 -0.005298 -0.004352
3.51544 6.91402 6.13139 0.073132 -0.003018 0.014546
-----------------------------------------------------------------------------------
total drift: 0.002004 0.010287 -0.001500
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4278072080 eV
energy without entropy= -90.4439838483 energy(sigma->0) = -90.43319942
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.978 0.005 4.215
3 1.235 2.978 0.004 4.217
4 1.245 2.945 0.010 4.201
5 0.671 0.958 0.308 1.937
6 0.671 0.957 0.308 1.935
7 0.674 0.961 0.300 1.935
8 0.686 0.978 0.206 1.871
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 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.150 0.001 0.000 0.151
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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): 160.607
User time (sec): 159.847
System time (sec): 0.760
Elapsed time (sec): 160.753
Maximum memory used (kb): 890224.
Average memory used (kb): N/A
Minor page faults: 129812
Major page faults: 0
Voluntary context switches: 2943