./iterations/neb0_image04_iter25_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 21:37:46
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 0.470 0.227 0.483- 5 1.65 6 1.66
2 0.539 0.478 0.390- 8 1.70 6 1.70
3 0.332 0.376 0.660- 5 1.62 7 1.63
4 0.328 0.631 0.578- 18 0.95 7 1.73
5 0.332 0.238 0.574- 10 1.50 9 1.51 3 1.62 1 1.65
6 0.596 0.324 0.437- 12 1.52 11 1.52 1 1.66 2 1.70
7 0.277 0.523 0.703- 14 1.44 13 1.45 3 1.63 4 1.73
8 0.509 0.645 0.403- 17 1.48 16 1.49 15 1.61 2 1.70
9 0.330 0.115 0.662- 5 1.51
10 0.215 0.235 0.479- 5 1.50
11 0.665 0.243 0.328- 6 1.52
12 0.693 0.330 0.553- 6 1.52
13 0.132 0.516 0.707- 7 1.45
14 0.341 0.556 0.827- 7 1.44
15 0.383 0.744 0.393- 8 1.61
16 0.567 0.690 0.274- 8 1.49
17 0.583 0.679 0.526- 8 1.48
18 0.317 0.722 0.554- 4 0.95
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)
0.470008420 0.227367100 0.482523320
0.539362540 0.478052300 0.390490010
0.331984510 0.375551030 0.659850580
0.328011580 0.631311210 0.578296870
0.332295380 0.238428790 0.573622700
0.596073910 0.324332680 0.436644060
0.276621050 0.522962990 0.702908680
0.509399320 0.644895140 0.403190640
0.329742350 0.115316660 0.661706850
0.215200240 0.234676470 0.479202480
0.665209480 0.242985780 0.328067510
0.692913560 0.330382620 0.553077790
0.132195790 0.515549790 0.707173130
0.340513910 0.555960200 0.827272620
0.382842460 0.744161450 0.393055470
0.567465750 0.690010850 0.273868250
0.583395960 0.678577020 0.526285310
0.316849910 0.721995870 0.553821740
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)
0.47000842 0.22736710 0.48252332
0.53936254 0.47805230 0.39049001
0.33198451 0.37555103 0.65985058
0.32801158 0.63131121 0.57829687
0.33229538 0.23842879 0.57362270
0.59607391 0.32433268 0.43664406
0.27662105 0.52296299 0.70290868
0.50939932 0.64489514 0.40319064
0.32974235 0.11531666 0.66170685
0.21520024 0.23467647 0.47920248
0.66520948 0.24298578 0.32806751
0.69291356 0.33038262 0.55307779
0.13219579 0.51554979 0.70717313
0.34051391 0.55596020 0.82727262
0.38284246 0.74416145 0.39305547
0.56746575 0.69001085 0.27386825
0.58339596 0.67857702 0.52628531
0.31684991 0.72199587 0.55382174
position of ions in cartesian coordinates (Angst):
4.70008420 2.27367100 4.82523320
5.39362540 4.78052300 3.90490010
3.31984510 3.75551030 6.59850580
3.28011580 6.31311210 5.78296870
3.32295380 2.38428790 5.73622700
5.96073910 3.24332680 4.36644060
2.76621050 5.22962990 7.02908680
5.09399320 6.44895140 4.03190640
3.29742350 1.15316660 6.61706850
2.15200240 2.34676470 4.79202480
6.65209480 2.42985780 3.28067510
6.92913560 3.30382620 5.53077790
1.32195790 5.15549790 7.07173130
3.40513910 5.55960200 8.27272620
3.82842460 7.44161450 3.93055470
5.67465750 6.90010850 2.73868250
5.83395960 6.78577020 5.26285310
3.16849910 7.21995870 5.53821740
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1340
Maximum index for augmentation-charges 4066 (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) : 0.3653535E+03 (-0.1429129E+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 = 977.81971619
-Hartree energ DENC = -2777.52899532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86443965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.01222339
eigenvalues EBANDS = -267.51422169
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.35353343 eV
energy without entropy = 365.36575682 energy(sigma->0) = 365.35760790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3602858E+03 (-0.3476030E+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 = 977.81971619
-Hartree energ DENC = -2777.52899532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86443965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00593373
eigenvalues EBANDS = -627.81818944
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.06772280 eV
energy without entropy = 5.06178907 energy(sigma->0) = 5.06574489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9918950E+02 (-0.9879206E+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 = 977.81971619
-Hartree energ DENC = -2777.52899532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86443965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01477761
eigenvalues EBANDS = -727.01653508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.12177896 eV
energy without entropy = -94.13655657 energy(sigma->0) = -94.12670483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4668755E+01 (-0.4655011E+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 = 977.81971619
-Hartree energ DENC = -2777.52899532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86443965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01217056
eigenvalues EBANDS = -731.68268305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.79053398 eV
energy without entropy = -98.80270454 energy(sigma->0) = -98.79459084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.9842297E-01 (-0.9837567E-01)
number of electron 50.0000148 magnetization
augmentation part 2.6799906 magnetization
Broyden mixing:
rms(total) = 0.21712E+01 rms(broyden)= 0.21700E+01
rms(prec ) = 0.26883E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2777.52899532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.86443965
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01210922
eigenvalues EBANDS = -731.78104469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88895695 eV
energy without entropy = -98.90106618 energy(sigma->0) = -98.89299336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) : 0.8502208E+01 (-0.3070037E+01)
number of electron 50.0000120 magnetization
augmentation part 2.1099942 magnetization
Broyden mixing:
rms(total) = 0.11254E+01 rms(broyden)= 0.11250E+01
rms(prec ) = 0.12615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1451
1.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2878.85004853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.48354875
PAW double counting = 3009.84310307 -2948.20478214
entropy T*S EENTRO = 0.02587801
eigenvalues EBANDS = -627.13931587
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38674932 eV
energy without entropy = -90.41262733 energy(sigma->0) = -90.39537532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8078628E+00 (-0.1663379E+00)
number of electron 50.0000117 magnetization
augmentation part 2.0271609 magnetization
Broyden mixing:
rms(total) = 0.47645E+00 rms(broyden)= 0.47639E+00
rms(prec ) = 0.58737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
1.1295 1.3752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2902.66462901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.40363059
PAW double counting = 4461.88703732 -4400.33574800
entropy T*S EENTRO = 0.02527185
eigenvalues EBANDS = -604.34931660
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.57888648 eV
energy without entropy = -89.60415832 energy(sigma->0) = -89.58731042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3941562E+00 (-0.6023735E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0490898 magnetization
Broyden mixing:
rms(total) = 0.16651E+00 rms(broyden)= 0.16649E+00
rms(prec ) = 0.23164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
2.1506 1.0999 1.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2917.66625459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.62628952
PAW double counting = 5102.90949473 -5041.35922910
entropy T*S EENTRO = 0.02341029
eigenvalues EBANDS = -590.17330854
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.18473030 eV
energy without entropy = -89.20814059 energy(sigma->0) = -89.19253373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9294204E-01 (-0.1359419E-01)
number of electron 50.0000119 magnetization
augmentation part 2.0496508 magnetization
Broyden mixing:
rms(total) = 0.44536E-01 rms(broyden)= 0.44515E-01
rms(prec ) = 0.91086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4628
2.3415 1.0812 1.0812 1.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2933.80701295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.62784095
PAW double counting = 5342.49296629 -5281.00241028
entropy T*S EENTRO = 0.02311340
eigenvalues EBANDS = -574.88115306
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09178826 eV
energy without entropy = -89.11490166 energy(sigma->0) = -89.09949273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.9981325E-02 (-0.3636487E-02)
number of electron 50.0000118 magnetization
augmentation part 2.0409479 magnetization
Broyden mixing:
rms(total) = 0.31265E-01 rms(broyden)= 0.31254E-01
rms(prec ) = 0.59687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5562
2.3090 2.3090 0.9266 1.1181 1.1181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2941.61646853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.95803290
PAW double counting = 5369.02476269 -5307.54561374
entropy T*S EENTRO = 0.02272412
eigenvalues EBANDS = -567.38011176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08180693 eV
energy without entropy = -89.10453105 energy(sigma->0) = -89.08938164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3153946E-02 (-0.1078676E-02)
number of electron 50.0000119 magnetization
augmentation part 2.0466594 magnetization
Broyden mixing:
rms(total) = 0.14536E-01 rms(broyden)= 0.14528E-01
rms(prec ) = 0.34253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5072
2.4565 2.4565 1.1043 1.1043 0.9608 0.9608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2944.22046296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.94590365
PAW double counting = 5308.80640913 -5247.28936610
entropy T*S EENTRO = 0.02233883
eigenvalues EBANDS = -564.80465082
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08496088 eV
energy without entropy = -89.10729971 energy(sigma->0) = -89.09240716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1339872E-02 (-0.2025927E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0452905 magnetization
Broyden mixing:
rms(total) = 0.11662E-01 rms(broyden)= 0.11661E-01
rms(prec ) = 0.24964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6290
3.0372 2.5617 0.9329 1.3914 1.2949 1.0925 1.0925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2946.55482741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02585825
PAW double counting = 5315.73759907 -5254.21886446
entropy T*S EENTRO = 0.02230680
eigenvalues EBANDS = -562.55324040
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.08630075 eV
energy without entropy = -89.10860755 energy(sigma->0) = -89.09373635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) :-0.5405426E-02 (-0.5087655E-03)
number of electron 50.0000118 magnetization
augmentation part 2.0437000 magnetization
Broyden mixing:
rms(total) = 0.10212E-01 rms(broyden)= 0.10205E-01
rms(prec ) = 0.15943E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6002
3.3356 2.4152 2.0342 1.1057 1.1057 0.9233 0.9409 0.9409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2948.82295650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05564069
PAW double counting = 5313.09785880 -5251.56905764
entropy T*S EENTRO = 0.02226782
eigenvalues EBANDS = -560.33032674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09170618 eV
energy without entropy = -89.11397399 energy(sigma->0) = -89.09912878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1919907E-02 (-0.1001030E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0438572 magnetization
Broyden mixing:
rms(total) = 0.51648E-02 rms(broyden)= 0.51641E-02
rms(prec ) = 0.93381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6500
3.8241 2.5148 2.2929 1.0891 1.0891 1.1418 1.1418 0.9239 0.8328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.32959767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06753375
PAW double counting = 5316.47593741 -5254.94725073
entropy T*S EENTRO = 0.02229582
eigenvalues EBANDS = -559.83741206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09362608 eV
energy without entropy = -89.11592190 energy(sigma->0) = -89.10105802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.2992796E-02 (-0.1729943E-03)
number of electron 50.0000119 magnetization
augmentation part 2.0441235 magnetization
Broyden mixing:
rms(total) = 0.62103E-02 rms(broyden)= 0.62054E-02
rms(prec ) = 0.88030E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7546
5.2923 2.7269 2.2124 1.3548 1.0798 1.0798 0.9491 0.9491 0.9507 0.9507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.69649686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06430115
PAW double counting = 5314.73421435 -5253.20607206
entropy T*S EENTRO = 0.02235482
eigenvalues EBANDS = -559.46978767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09661888 eV
energy without entropy = -89.11897370 energy(sigma->0) = -89.10407049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.9606567E-03 (-0.2301337E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0439649 magnetization
Broyden mixing:
rms(total) = 0.31608E-02 rms(broyden)= 0.31605E-02
rms(prec ) = 0.47452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8051
5.7508 2.6363 2.6363 1.5926 1.0327 1.0327 1.1082 1.1082 1.1999 0.9420
0.8161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.75840524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05901397
PAW double counting = 5314.11189140 -5252.58354978
entropy T*S EENTRO = 0.02236348
eigenvalues EBANDS = -559.40376076
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09757954 eV
energy without entropy = -89.11994302 energy(sigma->0) = -89.10503403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 730
total energy-change (2. order) :-0.1333184E-02 (-0.3743415E-04)
number of electron 50.0000119 magnetization
augmentation part 2.0439606 magnetization
Broyden mixing:
rms(total) = 0.16586E-02 rms(broyden)= 0.16551E-02
rms(prec ) = 0.23951E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8943
6.7117 3.1617 2.6050 2.0091 0.9839 0.9839 1.2296 1.0858 1.0858 0.9713
0.9516 0.9516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.87290986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05951710
PAW double counting = 5315.19812165 -5253.67058959
entropy T*S EENTRO = 0.02237057
eigenvalues EBANDS = -559.29028998
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09891272 eV
energy without entropy = -89.12128330 energy(sigma->0) = -89.10636958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.4445459E-03 (-0.6037748E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0440132 magnetization
Broyden mixing:
rms(total) = 0.20660E-02 rms(broyden)= 0.20657E-02
rms(prec ) = 0.26376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9171
7.0614 3.6223 2.5132 2.2518 1.0064 1.0064 1.4314 1.0731 1.0731 1.0700
1.0700 0.8719 0.8719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.80196395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05451926
PAW double counting = 5314.91730945 -5253.38973140
entropy T*S EENTRO = 0.02238569
eigenvalues EBANDS = -559.35674370
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09935727 eV
energy without entropy = -89.12174296 energy(sigma->0) = -89.10681917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1613704E-03 (-0.1844618E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0439965 magnetization
Broyden mixing:
rms(total) = 0.10241E-02 rms(broyden)= 0.10240E-02
rms(prec ) = 0.13387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9513
7.3544 3.9428 2.4976 2.4976 1.6461 1.0409 1.0409 1.1190 1.1190 1.2618
1.0121 1.0121 0.8650 0.9086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.79184808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05370283
PAW double counting = 5314.89473264 -5253.36691321
entropy T*S EENTRO = 0.02239587
eigenvalues EBANDS = -559.36645608
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09951864 eV
energy without entropy = -89.12191450 energy(sigma->0) = -89.10698393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.1071784E-03 (-0.5977799E-05)
number of electron 50.0000119 magnetization
augmentation part 2.0439573 magnetization
Broyden mixing:
rms(total) = 0.94536E-03 rms(broyden)= 0.94419E-03
rms(prec ) = 0.11869E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9106
7.4610 4.0049 2.5090 2.5090 1.0624 1.0624 1.5161 1.4255 1.1329 1.1329
1.1039 1.1039 0.9197 0.8579 0.8579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.78900232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05408734
PAW double counting = 5315.11529143 -5253.58740961
entropy T*S EENTRO = 0.02240211
eigenvalues EBANDS = -559.36986215
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09962582 eV
energy without entropy = -89.12202792 energy(sigma->0) = -89.10709319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 509
total energy-change (2. order) :-0.1988312E-04 (-0.6174595E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0439816 magnetization
Broyden mixing:
rms(total) = 0.37197E-03 rms(broyden)= 0.37187E-03
rms(prec ) = 0.47017E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9525
7.7374 4.4183 2.6381 2.6381 1.9391 1.5321 1.0828 1.0828 1.1699 1.1699
1.0967 1.0967 0.9426 0.9426 0.9115 0.8416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.78582470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05395945
PAW double counting = 5314.94571958 -5253.41783833
entropy T*S EENTRO = 0.02239712
eigenvalues EBANDS = -559.37292621
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09964570 eV
energy without entropy = -89.12204282 energy(sigma->0) = -89.10711140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 414
total energy-change (2. order) :-0.1853655E-04 (-0.6756748E-06)
number of electron 50.0000119 magnetization
augmentation part 2.0439943 magnetization
Broyden mixing:
rms(total) = 0.96008E-04 rms(broyden)= 0.95389E-04
rms(prec ) = 0.13258E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9201
7.8010 4.7132 2.9010 2.4810 2.1199 1.5893 1.0958 1.0958 1.0218 1.0218
1.0635 1.0635 0.9916 0.9916 0.8818 0.9046 0.9046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.78407791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05395280
PAW double counting = 5314.87041666 -5253.34254686
entropy T*S EENTRO = 0.02239475
eigenvalues EBANDS = -559.37467108
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09966424 eV
energy without entropy = -89.12205899 energy(sigma->0) = -89.10712915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2657751E-05 (-0.9711864E-07)
number of electron 50.0000119 magnetization
augmentation part 2.0439943 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 977.81971619
-Hartree energ DENC = -2949.78633208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.05407457
PAW double counting = 5314.88584558 -5253.35798811
entropy T*S EENTRO = 0.02239534
eigenvalues EBANDS = -559.37252958
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.09966689 eV
energy without entropy = -89.12206223 energy(sigma->0) = -89.10713201
--------------------------------------------------------------------------------------------------------
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 -79.4655 2 -79.2734 3 -80.0145 4 -79.8820 5 -93.1678
6 -93.1493 7 -93.4466 8 -92.8198 9 -39.5903 10 -39.5096
11 -39.4355 12 -39.3556 13 -40.1900 14 -40.2256 15 -39.2229
16 -39.1285 17 -39.4301 18 -44.4706
E-fermi : -5.4122 XC(G=0): -2.6350 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.4020 2.00000
2 -23.9883 2.00000
3 -23.5032 2.00000
4 -22.8872 2.00000
5 -14.3638 2.00000
6 -13.3049 2.00000
7 -12.7740 2.00000
8 -11.6102 2.00000
9 -10.4646 2.00000
10 -10.0857 2.00000
11 -9.4806 2.00000
12 -9.2326 2.00000
13 -8.7562 2.00000
14 -8.6252 2.00000
15 -8.3814 2.00000
16 -8.0526 2.00000
17 -7.8554 2.00000
18 -7.3469 2.00000
19 -7.2476 2.00000
20 -6.8770 2.00000
21 -6.8034 2.00000
22 -6.2781 2.00000
23 -6.0618 2.00004
24 -5.7257 2.04917
25 -5.5638 1.95687
26 -0.4664 -0.00000
27 0.0805 0.00000
28 0.2706 0.00000
29 0.6222 0.00000
30 0.6587 0.00000
31 1.1122 0.00000
32 1.3277 0.00000
33 1.4833 0.00000
34 1.6291 0.00000
35 1.6825 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.9890 2.00000
3 -23.5037 2.00000
4 -22.8878 2.00000
5 -14.3640 2.00000
6 -13.3052 2.00000
7 -12.7743 2.00000
8 -11.6108 2.00000
9 -10.4631 2.00000
10 -10.0869 2.00000
11 -9.4815 2.00000
12 -9.2337 2.00000
13 -8.7554 2.00000
14 -8.6259 2.00000
15 -8.3815 2.00000
16 -8.0533 2.00000
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18 -7.3476 2.00000
19 -7.2492 2.00000
20 -6.8783 2.00000
21 -6.8055 2.00000
22 -6.2757 2.00000
23 -6.0629 2.00004
24 -5.7279 2.04812
25 -5.5658 1.96282
26 -0.4530 -0.00000
27 0.2303 0.00000
28 0.2998 0.00000
29 0.5938 0.00000
30 0.6716 0.00000
31 0.8917 0.00000
32 1.1291 0.00000
33 1.4873 0.00000
34 1.6252 0.00000
35 1.7019 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.9889 2.00000
3 -23.5037 2.00000
4 -22.8878 2.00000
5 -14.3631 2.00000
6 -13.3059 2.00000
7 -12.7764 2.00000
8 -11.6096 2.00000
9 -10.4596 2.00000
10 -10.0859 2.00000
11 -9.4816 2.00000
12 -9.2424 2.00000
13 -8.7558 2.00000
14 -8.6245 2.00000
15 -8.3835 2.00000
16 -8.0556 2.00000
17 -7.8554 2.00000
18 -7.3441 2.00000
19 -7.2460 2.00000
20 -6.8727 2.00000
21 -6.8012 2.00000
22 -6.2793 2.00000
23 -6.0634 2.00004
24 -5.7338 2.04539
25 -5.5598 1.94476
26 -0.4254 -0.00000
27 0.0708 0.00000
28 0.2333 0.00000
29 0.6074 0.00000
30 0.8115 0.00000
31 0.8640 0.00000
32 1.2470 0.00000
33 1.3847 0.00000
34 1.5210 0.00000
35 1.7281 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.9890 2.00000
3 -23.5036 2.00000
4 -22.8877 2.00000
5 -14.3641 2.00000
6 -13.3050 2.00000
7 -12.7744 2.00000
8 -11.6108 2.00000
9 -10.4642 2.00000
10 -10.0865 2.00000
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13 -8.7562 2.00000
14 -8.6270 2.00000
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22 -6.2803 2.00000
23 -6.0626 2.00004
24 -5.7257 2.04916
25 -5.5642 1.95811
26 -0.4679 -0.00000
27 0.1832 0.00000
28 0.3034 0.00000
29 0.5274 0.00000
30 0.7887 0.00000
31 0.9956 0.00000
32 1.1963 0.00000
33 1.3750 0.00000
34 1.5132 0.00000
35 1.7106 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.9889 2.00000
3 -23.5036 2.00000
4 -22.8877 2.00000
5 -14.3630 2.00000
6 -13.3060 2.00000
7 -12.7765 2.00000
8 -11.6098 2.00000
9 -10.4579 2.00000
10 -10.0864 2.00000
11 -9.4821 2.00000
12 -9.2431 2.00000
13 -8.7545 2.00000
14 -8.6246 2.00000
15 -8.3831 2.00000
16 -8.0558 2.00000
17 -7.8562 2.00000
18 -7.3437 2.00000
19 -7.2466 2.00000
20 -6.8732 2.00000
21 -6.8026 2.00000
22 -6.2760 2.00000
23 -6.0639 2.00004
24 -5.7354 2.04464
25 -5.5614 1.94968
26 -0.4198 -0.00000
27 0.1616 0.00000
28 0.3072 0.00000
29 0.5567 0.00000
30 0.8423 0.00000
31 0.9740 0.00000
32 1.1007 0.00000
33 1.2504 0.00000
34 1.4235 0.00000
35 1.6045 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.4024 2.00000
2 -23.9890 2.00000
3 -23.5036 2.00000
4 -22.8878 2.00000
5 -14.3631 2.00000
6 -13.3058 2.00000
7 -12.7764 2.00000
8 -11.6097 2.00000
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10 -10.0861 2.00000
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12 -9.2422 2.00000
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14 -8.6259 2.00000
15 -8.3827 2.00000
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17 -7.8559 2.00000
18 -7.3437 2.00000
19 -7.2453 2.00000
20 -6.8728 2.00000
21 -6.8008 2.00000
22 -6.2806 2.00000
23 -6.0636 2.00004
24 -5.7333 2.04563
25 -5.5593 1.94338
26 -0.4361 -0.00000
27 0.0994 0.00000
28 0.3181 0.00000
29 0.6387 0.00000
30 0.8572 0.00000
31 0.9109 0.00000
32 1.1525 0.00000
33 1.2922 0.00000
34 1.3990 0.00000
35 1.5226 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.4025 2.00000
2 -23.9889 2.00000
3 -23.5037 2.00000
4 -22.8877 2.00000
5 -14.3641 2.00000
6 -13.3051 2.00000
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8 -11.6109 2.00000
9 -10.4626 2.00000
10 -10.0872 2.00000
11 -9.4818 2.00000
12 -9.2334 2.00000
13 -8.7548 2.00000
14 -8.6271 2.00000
15 -8.3807 2.00000
16 -8.0537 2.00000
17 -7.8572 2.00000
18 -7.3474 2.00000
19 -7.2482 2.00000
20 -6.8785 2.00000
21 -6.8054 2.00000
22 -6.2772 2.00000
23 -6.0627 2.00004
24 -5.7274 2.04835
25 -5.5655 1.96181
26 -0.4562 -0.00000
27 0.2519 0.00000
28 0.3526 0.00000
29 0.6110 0.00000
30 0.8441 0.00000
31 0.8875 0.00000
32 1.0902 0.00000
33 1.3021 0.00000
34 1.5422 0.00000
35 1.6042 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.4021 2.00000
2 -23.9885 2.00000
3 -23.5032 2.00000
4 -22.8874 2.00000
5 -14.3629 2.00000
6 -13.3057 2.00000
7 -12.7761 2.00000
8 -11.6095 2.00000
9 -10.4572 2.00000
10 -10.0863 2.00000
11 -9.4821 2.00000
12 -9.2425 2.00000
13 -8.7536 2.00000
14 -8.6255 2.00000
15 -8.3819 2.00000
16 -8.0559 2.00000
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20 -6.8726 2.00000
21 -6.8018 2.00000
22 -6.2770 2.00000
23 -6.0632 2.00004
24 -5.7345 2.04510
25 -5.5604 1.94665
26 -0.4278 -0.00000
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28 0.3503 0.00000
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30 0.9474 0.00000
31 1.0551 0.00000
32 1.1998 0.00000
33 1.2344 0.00000
34 1.3475 0.00000
35 1.5827 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
13.642 -16.713 -0.050 -0.022 0.006 0.063 0.027 -0.008
-16.713 20.505 0.064 0.028 -0.008 -0.081 -0.035 0.010
-0.050 0.064 -10.213 0.012 -0.035 12.610 -0.016 0.047
-0.022 0.028 0.012 -10.211 0.062 -0.016 12.607 -0.082
0.006 -0.008 -0.035 0.062 -10.293 0.047 -0.082 12.717
0.063 -0.081 12.610 -0.016 0.047 -15.488 0.022 -0.063
0.027 -0.035 -0.016 12.607 -0.082 0.022 -15.484 0.111
-0.008 0.010 0.047 -0.082 12.717 -0.063 0.111 -15.631
total augmentation occupancy for first ion, spin component: 1
2.987 0.560 0.172 0.072 -0.020 0.070 0.029 -0.008
0.560 0.138 0.165 0.070 -0.021 0.032 0.014 -0.004
0.172 0.165 2.261 -0.019 0.067 0.285 -0.015 0.049
0.072 0.070 -0.019 2.279 -0.114 -0.015 0.286 -0.084
-0.020 -0.021 0.067 -0.114 2.429 0.048 -0.084 0.397
0.070 0.032 0.285 -0.015 0.048 0.040 -0.005 0.014
0.029 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.023
-0.008 -0.004 0.049 -0.084 0.397 0.014 -0.023 0.073
------------------------ 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 -82.11572 1241.89965 -181.96635 -110.61334 -66.18301 -662.94877
Hartree 698.15400 1613.30822 638.32871 -62.32755 -42.52188 -469.27477
E(xc) -203.77873 -202.53691 -203.81143 -0.12008 -0.28283 -0.59543
Local -1206.36751 -3391.88311 -1051.81703 168.04315 103.37320 1117.42338
n-local 14.21688 13.38628 15.22532 -2.09794 1.68566 1.83689
augment 8.16880 5.78217 8.25091 0.65379 0.26860 0.49284
Kinetic 760.52221 702.77568 765.22101 10.20142 6.21571 12.69183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6670088 -9.7349533 -3.0358111 3.7394461 2.5554531 -0.3740334
in kB -5.8751983 -15.5971214 -4.8639078 5.9912558 4.0942891 -0.5992679
external PRESSURE = -8.7787425 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
-----------------------------------------------------------------------------------------------
-.390E+02 0.191E+03 0.636E+02 0.416E+02 -.211E+03 -.725E+02 -.277E+01 0.209E+02 0.903E+01 0.388E-03 -.711E-04 -.109E-03
-.706E+02 -.344E+02 0.137E+03 0.683E+02 0.326E+02 -.148E+03 0.202E+01 0.933E+00 0.113E+02 0.246E-03 -.157E-03 -.134E-03
0.402E+02 0.539E+02 -.147E+03 -.291E+02 -.555E+02 0.156E+03 -.110E+02 0.196E+01 -.901E+01 -.234E-03 -.368E-05 -.184E-03
0.621E+02 -.120E+03 -.896E+01 -.492E+02 0.977E+02 -.147E+01 -.130E+02 0.194E+02 0.121E+02 0.336E-03 0.999E-04 -.106E-03
0.114E+03 0.140E+03 -.177E+02 -.117E+03 -.143E+03 0.164E+02 0.246E+01 0.127E+01 0.431E+00 -.265E-03 -.374E-03 -.785E-04
-.164E+03 0.497E+02 0.425E+02 0.168E+03 -.534E+02 -.405E+02 -.384E+01 0.443E+01 -.207E+01 0.317E-03 0.120E-03 -.216E-03
0.991E+02 -.647E+02 -.139E+03 -.102E+03 0.642E+02 0.144E+03 0.368E+01 0.146E+01 -.692E+01 -.939E-04 0.343E-03 0.684E-04
-.238E+02 -.130E+03 0.586E+02 0.310E+02 0.136E+03 -.598E+02 -.708E+01 -.666E+01 0.818E+00 0.351E-04 0.128E-03 -.107E-03
0.103E+02 0.404E+02 -.283E+02 -.103E+02 -.424E+02 0.300E+02 0.372E-01 0.249E+01 -.172E+01 -.266E-04 -.456E-04 -.449E-04
0.447E+02 0.161E+02 0.265E+02 -.470E+02 -.161E+02 -.283E+02 0.236E+01 0.106E+00 0.196E+01 -.818E-05 -.415E-04 0.136E-04
-.318E+02 0.252E+02 0.340E+02 0.328E+02 -.262E+02 -.360E+02 -.137E+01 0.169E+01 0.206E+01 0.286E-04 -.330E-04 0.103E-04
-.438E+02 0.550E+01 -.279E+02 0.454E+02 -.512E+01 0.299E+02 -.192E+01 -.416E-01 -.230E+01 0.537E-05 -.236E-04 -.710E-04
0.513E+02 -.465E+01 -.156E+02 -.555E+02 0.458E+01 0.157E+02 0.342E+01 0.220E+00 -.718E-01 -.744E-05 -.114E-04 0.287E-04
-.873E+01 -.158E+02 -.499E+02 0.107E+02 0.169E+02 0.537E+02 -.160E+01 -.775E+00 -.303E+01 -.531E-05 0.379E-04 0.113E-04
0.184E+02 -.343E+02 0.251E+02 -.194E+02 0.348E+02 -.256E+02 0.175E+01 -.155E+01 0.326E+00 0.867E-04 0.508E-04 0.179E-05
-.184E+02 -.242E+02 0.386E+02 0.200E+02 0.252E+02 -.414E+02 -.113E+01 -.933E+00 0.270E+01 0.798E-05 0.685E-04 0.920E-05
-.352E+02 -.271E+02 -.249E+02 0.369E+02 0.281E+02 0.276E+02 -.159E+01 -.634E+00 -.270E+01 -.548E-04 0.338E-04 -.653E-04
0.239E+02 -.102E+03 0.177E+02 -.253E+02 0.112E+03 -.202E+02 0.901E+00 -.865E+01 0.259E+01 0.658E-04 -.197E-04 0.127E-05
-----------------------------------------------------------------------------------------------
0.287E+02 -.356E+02 -.155E+02 0.284E-13 -.995E-13 -.497E-13 -.287E+02 0.356E+02 0.155E+02 0.822E-03 0.102E-03 -.971E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70008 2.27367 4.82523 -0.213700 0.319667 0.174321
5.39363 4.78052 3.90490 -0.269407 -0.802285 0.315303
3.31985 3.75551 6.59851 0.069846 0.382411 0.344178
3.28012 6.31311 5.78297 -0.188857 -3.094570 1.640030
3.32295 2.38429 5.73623 0.102260 -1.054627 -0.815629
5.96074 3.24333 4.36644 -0.250351 0.681574 -0.105195
2.76621 5.22963 7.02909 0.714865 0.905818 -1.923307
5.09399 6.44895 4.03191 0.196384 0.020941 -0.326079
3.29742 1.15317 6.61707 0.009420 0.472935 -0.070630
2.15200 2.34676 4.79202 0.123893 0.092970 0.208369
6.65209 2.42986 3.28068 -0.354564 0.692034 0.094102
6.92914 3.30383 5.53078 -0.301627 0.332300 -0.279983
1.32196 5.15550 7.07173 -0.780765 0.151067 0.095176
3.40514 5.55960 8.27273 0.318278 0.325124 0.817692
3.82842 7.44161 3.93055 0.756584 -1.088267 -0.170703
5.67466 6.90011 2.73868 0.405550 0.039582 -0.076251
5.83396 6.78577 5.26285 0.188020 0.438544 0.003933
3.16850 7.21996 5.53822 -0.525829 1.184781 0.074672
-----------------------------------------------------------------------------------
total drift: 0.001304 0.002892 -0.004524
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -89.0996668933 eV
energy without entropy= -89.1220622338 energy(sigma->0) = -89.10713201
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.240 2.958 0.005 4.203
2 1.230 2.933 0.004 4.167
3 1.232 2.994 0.004 4.231
4 1.237 2.961 0.008 4.206
5 0.669 0.952 0.308 1.929
6 0.662 0.906 0.273 1.841
7 0.677 0.951 0.283 1.911
8 0.676 0.904 0.191 1.771
9 0.149 0.001 0.000 0.150
10 0.151 0.001 0.000 0.151
11 0.147 0.001 0.000 0.148
12 0.149 0.001 0.000 0.150
13 0.157 0.001 0.000 0.157
14 0.158 0.001 0.000 0.159
15 0.142 0.000 0.000 0.143
16 0.152 0.001 0.000 0.153
17 0.153 0.001 0.000 0.154
18 0.157 0.007 0.001 0.164
--------------------------------------------------
tot 9.14 15.57 1.08 25.79
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. 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): 162.667
User time (sec): 161.839
System time (sec): 0.828
Elapsed time (sec): 162.830
Maximum memory used (kb): 889372.
Average memory used (kb): N/A
Minor page faults: 175907
Major page faults: 0
Voluntary context switches: 2602