./iterations/neb0_image05_iter19_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 21:20:56
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 0.226 0.483- 6 1.65 5 1.65
2 0.551 0.468 0.388- 6 1.69 8 1.70
3 0.332 0.369 0.667- 5 1.65 7 1.67
4 0.333 0.638 0.570- 18 1.10 7 1.73
5 0.332 0.233 0.574- 9 1.50 10 1.51 3 1.65 1 1.65
6 0.601 0.315 0.438- 11 1.50 12 1.50 1 1.65 2 1.69
7 0.282 0.527 0.691- 14 1.54 13 1.54 3 1.67 4 1.73
8 0.509 0.631 0.415- 16 1.47 17 1.50 2 1.70
9 0.331 0.112 0.663- 5 1.50
10 0.215 0.233 0.479- 5 1.51
11 0.667 0.238 0.327- 6 1.50
12 0.695 0.328 0.555- 6 1.50
13 0.129 0.512 0.707- 7 1.54
14 0.342 0.554 0.830- 7 1.54
15 0.356 0.785 0.404-
16 0.548 0.688 0.285- 8 1.47
17 0.589 0.679 0.532- 8 1.50
18 0.327 0.738 0.524- 4 1.10
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)
0.469505490 0.226376780 0.482700500
0.551072650 0.467699290 0.387938820
0.331893590 0.368816360 0.666913720
0.333214990 0.637973310 0.569676600
0.331559640 0.232905740 0.573880950
0.601383640 0.314876810 0.438447070
0.282086850 0.526613930 0.691268880
0.509276590 0.630613750 0.414696400
0.330699600 0.112172830 0.663318580
0.214603840 0.233290440 0.478742880
0.666837250 0.238209070 0.326854370
0.695352680 0.327934800 0.555272080
0.129054410 0.512243440 0.706820600
0.342138590 0.553802500 0.830354640
0.356358740 0.784600360 0.403610180
0.548421620 0.688133500 0.285264710
0.589293130 0.678621210 0.531615460
0.327332830 0.737633830 0.523681560
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)
0.46950549 0.22637678 0.48270050
0.55107265 0.46769929 0.38793882
0.33189359 0.36881636 0.66691372
0.33321499 0.63797331 0.56967660
0.33155964 0.23290574 0.57388095
0.60138364 0.31487681 0.43844707
0.28208685 0.52661393 0.69126888
0.50927659 0.63061375 0.41469640
0.33069960 0.11217283 0.66331858
0.21460384 0.23329044 0.47874288
0.66683725 0.23820907 0.32685437
0.69535268 0.32793480 0.55527208
0.12905441 0.51224344 0.70682060
0.34213859 0.55380250 0.83035464
0.35635874 0.78460036 0.40361018
0.54842162 0.68813350 0.28526471
0.58929313 0.67862121 0.53161546
0.32733283 0.73763383 0.52368156
position of ions in cartesian coordinates (Angst):
4.69505490 2.26376780 4.82700500
5.51072650 4.67699290 3.87938820
3.31893590 3.68816360 6.66913720
3.33214990 6.37973310 5.69676600
3.31559640 2.32905740 5.73880950
6.01383640 3.14876810 4.38447070
2.82086850 5.26613930 6.91268880
5.09276590 6.30613750 4.14696400
3.30699600 1.12172830 6.63318580
2.14603840 2.33290440 4.78742880
6.66837250 2.38209070 3.26854370
6.95352680 3.27934800 5.55272080
1.29054410 5.12243440 7.06820600
3.42138590 5.53802500 8.30354640
3.56358740 7.84600360 4.03610180
5.48421620 6.88133500 2.85264710
5.89293130 6.78621210 5.31615460
3.27332830 7.37633830 5.23681560
--------------------------------------------------------------------------------------------------------
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 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. 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 1348
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3588105E+03 (-0.1422920E+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 = 932.77444587
-Hartree energ DENC = -2744.38396245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.31994196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00586905
eigenvalues EBANDS = -261.61891676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.81045756 eV
energy without entropy = 358.81632661 energy(sigma->0) = 358.81241391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3539657E+03 (-0.3420806E+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 = 932.77444587
-Hartree energ DENC = -2744.38396245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.31994196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00948550
eigenvalues EBANDS = -615.59994051
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.84478836 eV
energy without entropy = 4.83530286 energy(sigma->0) = 4.84162653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 653
total energy-change (2. order) :-0.9652402E+02 (-0.9599412E+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 = 932.77444587
-Hartree energ DENC = -2744.38396245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.31994196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01212898
eigenvalues EBANDS = -712.12660533
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67923297 eV
energy without entropy = -91.69136196 energy(sigma->0) = -91.68327597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4910810E+01 (-0.4891486E+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 = 932.77444587
-Hartree energ DENC = -2744.38396245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.31994196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01160032
eigenvalues EBANDS = -717.03688673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.59004304 eV
energy without entropy = -96.60164336 energy(sigma->0) = -96.59390981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1081317E+00 (-0.1080732E+00)
number of electron 50.0000070 magnetization
augmentation part 2.6454844 magnetization
Broyden mixing:
rms(total) = 0.20945E+01 rms(broyden)= 0.20935E+01
rms(prec ) = 0.26080E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2744.38396245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.31994196
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159956
eigenvalues EBANDS = -717.14501767
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69817474 eV
energy without entropy = -96.70977430 energy(sigma->0) = -96.70204126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8067495E+01 (-0.3062183E+01)
number of electron 50.0000056 magnetization
augmentation part 2.0409947 magnetization
Broyden mixing:
rms(total) = 0.10804E+01 rms(broyden)= 0.10800E+01
rms(prec ) = 0.12078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0945
1.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2841.16275296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.72624344
PAW double counting = 2918.00352396 -2856.22162356
entropy T*S EENTRO = 0.01163333
eigenvalues EBANDS = -617.39730063
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.63067934 eV
energy without entropy = -88.64231267 energy(sigma->0) = -88.63455712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.6858973E+00 (-0.1541558E+00)
number of electron 50.0000056 magnetization
augmentation part 1.9781622 magnetization
Broyden mixing:
rms(total) = 0.46807E+00 rms(broyden)= 0.46802E+00
rms(prec ) = 0.57152E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2367
1.0777 1.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2858.19053671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.24465586
PAW double counting = 4173.06283366 -4111.26793718
entropy T*S EENTRO = 0.01163477
eigenvalues EBANDS = -601.21502946
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.94478200 eV
energy without entropy = -87.95641677 energy(sigma->0) = -87.94866025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3334845E+00 (-0.6699628E-01)
number of electron 50.0000057 magnetization
augmentation part 2.0010344 magnetization
Broyden mixing:
rms(total) = 0.16825E+00 rms(broyden)= 0.16823E+00
rms(prec ) = 0.22629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4312
2.1201 1.0867 1.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2872.32068855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42941511
PAW double counting = 4791.83516356 -4730.01789988
entropy T*S EENTRO = 0.01163331
eigenvalues EBANDS = -587.95851814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.61129752 eV
energy without entropy = -87.62293084 energy(sigma->0) = -87.61517529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7526967E-01 (-0.1454020E-01)
number of electron 50.0000057 magnetization
augmentation part 1.9920677 magnetization
Broyden mixing:
rms(total) = 0.50370E-01 rms(broyden)= 0.50341E-01
rms(prec ) = 0.87820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
2.2682 0.9970 0.9970 1.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2887.76338927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.37928678
PAW double counting = 5000.54297432 -4938.78953326
entropy T*S EENTRO = 0.01163863
eigenvalues EBANDS = -573.32660212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.53602785 eV
energy without entropy = -87.54766648 energy(sigma->0) = -87.53990739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.7510051E-02 (-0.1841783E-02)
number of electron 50.0000056 magnetization
augmentation part 1.9900091 magnetization
Broyden mixing:
rms(total) = 0.29527E-01 rms(broyden)= 0.29522E-01
rms(prec ) = 0.58903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1367 2.1367 1.0640 1.0640 0.9610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2892.47763512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.58542856
PAW double counting = 5015.66166404 -4953.90800760
entropy T*S EENTRO = 0.01164122
eigenvalues EBANDS = -568.81120596
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.52851780 eV
energy without entropy = -87.54015902 energy(sigma->0) = -87.53239821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.1589841E-02 (-0.1790373E-02)
number of electron 50.0000057 magnetization
augmentation part 1.9945097 magnetization
Broyden mixing:
rms(total) = 0.18887E-01 rms(broyden)= 0.18872E-01
rms(prec ) = 0.38436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4194
2.4524 2.0528 1.0300 1.0300 0.9755 0.9755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2896.16382347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.67465225
PAW double counting = 4980.79962575 -4919.02690083
entropy T*S EENTRO = 0.01164292
eigenvalues EBANDS = -565.23490134
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.53010764 eV
energy without entropy = -87.54175057 energy(sigma->0) = -87.53398862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) :-0.1552943E-02 (-0.3595469E-03)
number of electron 50.0000057 magnetization
augmentation part 1.9910134 magnetization
Broyden mixing:
rms(total) = 0.10510E-01 rms(broyden)= 0.10507E-01
rms(prec ) = 0.25861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5172
2.5964 2.5964 0.9650 1.1702 1.1702 1.0612 1.0612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2898.27424617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.74415613
PAW double counting = 4984.80684272 -4923.03520189
entropy T*S EENTRO = 0.01164293
eigenvalues EBANDS = -563.19445138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.53166059 eV
energy without entropy = -87.54330352 energy(sigma->0) = -87.53554156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 644
total energy-change (2. order) :-0.4416208E-02 (-0.4177490E-03)
number of electron 50.0000057 magnetization
augmentation part 1.9938728 magnetization
Broyden mixing:
rms(total) = 0.10793E-01 rms(broyden)= 0.10787E-01
rms(prec ) = 0.17477E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
3.2181 2.5801 1.8214 0.9178 1.0553 1.0553 0.9895 0.9895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2900.15711987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.75348629
PAW double counting = 4964.28875499 -4902.49968574
entropy T*S EENTRO = 0.01164223
eigenvalues EBANDS = -561.34275176
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.53607679 eV
energy without entropy = -87.54771902 energy(sigma->0) = -87.53995754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 781
total energy-change (2. order) :-0.2549737E-02 (-0.1323939E-03)
number of electron 50.0000057 magnetization
augmentation part 1.9908518 magnetization
Broyden mixing:
rms(total) = 0.53946E-02 rms(broyden)= 0.53912E-02
rms(prec ) = 0.94813E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6536
3.9743 2.6946 1.9664 1.0876 1.0876 1.0751 0.9426 1.0270 1.0270
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2901.50345029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78845832
PAW double counting = 4971.97702564 -4910.19197708
entropy T*S EENTRO = 0.01164304
eigenvalues EBANDS = -560.02992322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.53862653 eV
energy without entropy = -87.55026957 energy(sigma->0) = -87.54250754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) :-0.2270693E-02 (-0.1260019E-03)
number of electron 50.0000057 magnetization
augmentation part 1.9914451 magnetization
Broyden mixing:
rms(total) = 0.60671E-02 rms(broyden)= 0.60635E-02
rms(prec ) = 0.84232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6930
4.6736 2.6849 2.2910 1.0169 1.0169 1.1752 1.1752 0.9509 0.9726 0.9726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2901.90611758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78400742
PAW double counting = 4969.89961882 -4908.11264626
entropy T*S EENTRO = 0.01164340
eigenvalues EBANDS = -559.62700009
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54089722 eV
energy without entropy = -87.55254062 energy(sigma->0) = -87.54477836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.1171232E-02 (-0.3831412E-04)
number of electron 50.0000057 magnetization
augmentation part 1.9916192 magnetization
Broyden mixing:
rms(total) = 0.32273E-02 rms(broyden)= 0.32262E-02
rms(prec ) = 0.45724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6869
5.3543 2.5785 2.4221 1.3880 1.0117 1.0117 1.0284 1.0284 0.8592 0.9370
0.9370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.08868215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78568050
PAW double counting = 4970.84339351 -4909.05646758
entropy T*S EENTRO = 0.01164320
eigenvalues EBANDS = -559.44723300
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54206846 eV
energy without entropy = -87.55371165 energy(sigma->0) = -87.54594952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.3884739E-03 (-0.1723909E-04)
number of electron 50.0000057 magnetization
augmentation part 1.9916599 magnetization
Broyden mixing:
rms(total) = 0.15645E-02 rms(broyden)= 0.15625E-02
rms(prec ) = 0.26540E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7502
6.1475 2.6269 2.6269 1.6934 0.9430 0.9430 1.0271 1.0271 1.0303 1.0303
0.9533 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.09922534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.78351076
PAW double counting = 4970.86358102 -4909.07644620
entropy T*S EENTRO = 0.01164309
eigenvalues EBANDS = -559.43511733
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54245693 eV
energy without entropy = -87.55410002 energy(sigma->0) = -87.54633796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.6644224E-03 (-0.7323042E-05)
number of electron 50.0000057 magnetization
augmentation part 1.9919712 magnetization
Broyden mixing:
rms(total) = 0.77116E-03 rms(broyden)= 0.77022E-03
rms(prec ) = 0.14140E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8189
6.8965 3.0609 2.5373 2.0499 1.3164 0.9846 0.9846 1.0124 1.0124 1.0330
1.0330 0.8626 0.8626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.06564275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77855392
PAW double counting = 4970.27568147 -4908.48799598
entropy T*S EENTRO = 0.01164307
eigenvalues EBANDS = -559.46495814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54312135 eV
energy without entropy = -87.55476442 energy(sigma->0) = -87.54700237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 589
total energy-change (2. order) :-0.3687860E-03 (-0.3336596E-05)
number of electron 50.0000057 magnetization
augmentation part 1.9919520 magnetization
Broyden mixing:
rms(total) = 0.70838E-03 rms(broyden)= 0.70821E-03
rms(prec ) = 0.10026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8550
7.2229 3.4318 2.5530 2.3949 1.6041 0.9497 0.9497 1.0570 1.0570 1.0159
1.0159 0.9148 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.05342617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77667236
PAW double counting = 4970.40895901 -4908.62121942
entropy T*S EENTRO = 0.01164308
eigenvalues EBANDS = -559.47571606
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54349014 eV
energy without entropy = -87.55513322 energy(sigma->0) = -87.54737117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1422369E-03 (-0.1175500E-05)
number of electron 50.0000057 magnetization
augmentation part 1.9918634 magnetization
Broyden mixing:
rms(total) = 0.25521E-03 rms(broyden)= 0.25502E-03
rms(prec ) = 0.40027E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9151
7.4982 4.0653 2.5217 2.5217 1.9137 0.9751 0.9751 1.3312 1.0510 1.0510
1.0252 1.0252 0.9187 0.9265 0.9265
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.05342787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77691342
PAW double counting = 4971.07292742 -4909.28529023
entropy T*S EENTRO = 0.01164307
eigenvalues EBANDS = -559.47599525
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54363238 eV
energy without entropy = -87.55527545 energy(sigma->0) = -87.54751340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.5613484E-04 (-0.1285419E-05)
number of electron 50.0000057 magnetization
augmentation part 1.9917777 magnetization
Broyden mixing:
rms(total) = 0.44073E-03 rms(broyden)= 0.44047E-03
rms(prec ) = 0.55912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9251
7.6897 4.5582 2.7176 2.4507 1.6828 1.6828 0.9743 0.9743 1.0623 1.0623
1.0520 1.0520 1.0264 1.0264 0.8953 0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.05403747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77727916
PAW double counting = 4971.26060682 -4909.47313145
entropy T*S EENTRO = 0.01164306
eigenvalues EBANDS = -559.47564569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54368851 eV
energy without entropy = -87.55533157 energy(sigma->0) = -87.54756953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.1292278E-04 (-0.1978478E-06)
number of electron 50.0000057 magnetization
augmentation part 1.9918013 magnetization
Broyden mixing:
rms(total) = 0.22261E-03 rms(broyden)= 0.22256E-03
rms(prec ) = 0.28426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9054
7.7533 4.6271 2.5956 2.5956 1.9690 1.5677 0.9872 0.9872 1.2413 1.2413
1.0233 1.0233 1.0258 1.0258 0.9271 0.9004 0.9004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.04882308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77701513
PAW double counting = 4970.97046233 -4909.18296427
entropy T*S EENTRO = 0.01164308
eigenvalues EBANDS = -559.48063168
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54370143 eV
energy without entropy = -87.55534451 energy(sigma->0) = -87.54758246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 422
total energy-change (2. order) :-0.5787028E-05 (-0.2584457E-06)
number of electron 50.0000057 magnetization
augmentation part 1.9918013 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 932.77444587
-Hartree energ DENC = -2902.04837568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.77695950
PAW double counting = 4970.81889951 -4909.03136996
entropy T*S EENTRO = 0.01164308
eigenvalues EBANDS = -559.48106074
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.54370722 eV
energy without entropy = -87.55535030 energy(sigma->0) = -87.54758825
--------------------------------------------------------------------------------------------------------
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 -79.6184 2 -79.8286 3 -79.7905 4 -79.9581 5 -93.2055
6 -93.3453 7 -93.5309 8 -93.8946 9 -39.6621 10 -39.6027
11 -39.7861 12 -39.7061 13 -39.5659 14 -39.4902 15 -38.2941
16 -39.9706 17 -39.9612 18 -42.2301
E-fermi : -4.8339 XC(G=0): -2.6653 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.0920 2.00000
2 -23.7005 2.00000
3 -23.5111 2.00000
4 -23.2306 2.00000
5 -14.1392 2.00000
6 -13.3941 2.00000
7 -12.8991 2.00000
8 -11.5589 2.00000
9 -10.4859 2.00000
10 -9.9057 2.00000
11 -9.3608 2.00000
12 -9.1490 2.00000
13 -9.0113 2.00000
14 -8.7605 2.00000
15 -8.3591 2.00000
16 -8.1548 2.00000
17 -7.9691 2.00000
18 -7.4587 2.00000
19 -7.2352 2.00000
20 -7.0951 2.00000
21 -6.9091 2.00000
22 -6.3204 2.00000
23 -6.1253 2.00000
24 -5.9058 2.00000
25 -4.9959 1.98509
26 -1.7767 -0.00000
27 -0.0581 -0.00000
28 0.3291 -0.00000
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31 0.6863 0.00000
32 1.1905 0.00000
33 1.3909 0.00000
34 1.5755 0.00000
35 1.6339 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.0923 2.00000
2 -23.7011 2.00000
3 -23.5117 2.00000
4 -23.2311 2.00000
5 -14.1393 2.00000
6 -13.3945 2.00000
7 -12.8994 2.00000
8 -11.5595 2.00000
9 -10.4846 2.00000
10 -9.9065 2.00000
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12 -9.1492 2.00000
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14 -8.7603 2.00000
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19 -7.2357 2.00000
20 -7.0963 2.00000
21 -6.9104 2.00000
22 -6.3201 2.00000
23 -6.1206 2.00000
24 -5.9141 2.00000
25 -4.9967 1.98707
26 -1.7730 -0.00000
27 0.0171 -0.00000
28 0.4043 -0.00000
29 0.4893 0.00000
30 0.5802 0.00000
31 0.7194 0.00000
32 0.8968 0.00000
33 1.3566 0.00000
34 1.4154 0.00000
35 1.6451 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.0924 2.00000
2 -23.7010 2.00000
3 -23.5116 2.00000
4 -23.2312 2.00000
5 -14.1378 2.00000
6 -13.3947 2.00000
7 -12.9031 2.00000
8 -11.5580 2.00000
9 -10.4820 2.00000
10 -9.9025 2.00000
11 -9.3613 2.00000
12 -9.1591 2.00000
13 -9.0106 2.00000
14 -8.7654 2.00000
15 -8.3593 2.00000
16 -8.1613 2.00000
17 -7.9669 2.00000
18 -7.4590 2.00000
19 -7.2260 2.00000
20 -7.0942 2.00000
21 -6.9057 2.00000
22 -6.3201 2.00000
23 -6.1259 2.00000
24 -5.9053 2.00000
25 -5.0096 2.01502
26 -1.7660 -0.00000
27 -0.0779 -0.00000
28 0.3596 -0.00000
29 0.4314 -0.00000
30 0.5871 0.00000
31 0.9712 0.00000
32 1.0806 0.00000
33 1.1622 0.00000
34 1.4721 0.00000
35 1.5001 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.0924 2.00000
2 -23.7010 2.00000
3 -23.5117 2.00000
4 -23.2310 2.00000
5 -14.1395 2.00000
6 -13.3943 2.00000
7 -12.8994 2.00000
8 -11.5595 2.00000
9 -10.4858 2.00000
10 -9.9060 2.00000
11 -9.3615 2.00000
12 -9.1494 2.00000
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14 -8.7615 2.00000
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22 -6.3213 2.00000
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24 -5.9076 2.00000
25 -4.9957 1.98476
26 -1.7769 -0.00000
27 -0.0135 -0.00000
28 0.3954 -0.00000
29 0.4673 -0.00000
30 0.6952 0.00000
31 0.7473 0.00000
32 0.8672 0.00000
33 1.2379 0.00000
34 1.5049 0.00000
35 1.6085 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.0923 2.00000
2 -23.7010 2.00000
3 -23.5116 2.00000
4 -23.2311 2.00000
5 -14.1378 2.00000
6 -13.3947 2.00000
7 -12.9031 2.00000
8 -11.5580 2.00000
9 -10.4805 2.00000
10 -9.9025 2.00000
11 -9.3633 2.00000
12 -9.1588 2.00000
13 -9.0097 2.00000
14 -8.7647 2.00000
15 -8.3591 2.00000
16 -8.1612 2.00000
17 -7.9681 2.00000
18 -7.4589 2.00000
19 -7.2260 2.00000
20 -7.0943 2.00000
21 -6.9064 2.00000
22 -6.3190 2.00000
23 -6.1206 2.00000
24 -5.9130 2.00000
25 -5.0099 2.01561
26 -1.7631 -0.00000
27 -0.0219 -0.00000
28 0.4564 -0.00000
29 0.4853 -0.00000
30 0.6786 0.00000
31 0.8296 0.00000
32 0.9900 0.00000
33 1.2027 0.00000
34 1.3239 0.00000
35 1.4313 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.0922 2.00000
2 -23.7009 2.00000
3 -23.5118 2.00000
4 -23.2312 2.00000
5 -14.1379 2.00000
6 -13.3946 2.00000
7 -12.9032 2.00000
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14 -8.7661 2.00000
15 -8.3575 2.00000
16 -8.1627 2.00000
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18 -7.4590 2.00000
19 -7.2257 2.00000
20 -7.0944 2.00000
21 -6.9046 2.00000
22 -6.3203 2.00000
23 -6.1261 2.00000
24 -5.9065 2.00000
25 -5.0087 2.01335
26 -1.7667 -0.00000
27 -0.0627 -0.00000
28 0.4000 -0.00000
29 0.5343 0.00000
30 0.7407 0.00000
31 0.8776 0.00000
32 0.9343 0.00000
33 1.1923 0.00000
34 1.2977 0.00000
35 1.4778 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.0923 2.00000
2 -23.7010 2.00000
3 -23.5116 2.00000
4 -23.2311 2.00000
5 -14.1394 2.00000
6 -13.3944 2.00000
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9 -10.4843 2.00000
10 -9.9062 2.00000
11 -9.3636 2.00000
12 -9.1492 2.00000
13 -9.0110 2.00000
14 -8.7609 2.00000
15 -8.3578 2.00000
16 -8.1567 2.00000
17 -7.9709 2.00000
18 -7.4602 2.00000
19 -7.2353 2.00000
20 -7.0967 2.00000
21 -6.9091 2.00000
22 -6.3200 2.00000
23 -6.1210 2.00000
24 -5.9154 2.00000
25 -4.9961 1.98565
26 -1.7733 -0.00000
27 0.0304 -0.00000
28 0.4217 -0.00000
29 0.5467 0.00000
30 0.7215 0.00000
31 0.7278 0.00000
32 1.0334 0.00000
33 1.2148 0.00000
34 1.2963 0.00000
35 1.4202 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.0919 2.00000
2 -23.7007 2.00000
3 -23.5112 2.00000
4 -23.2307 2.00000
5 -14.1377 2.00000
6 -13.3944 2.00000
7 -12.9029 2.00000
8 -11.5577 2.00000
9 -10.4800 2.00000
10 -9.9020 2.00000
11 -9.3632 2.00000
12 -9.1585 2.00000
13 -9.0095 2.00000
14 -8.7650 2.00000
15 -8.3571 2.00000
16 -8.1623 2.00000
17 -7.9678 2.00000
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20 -7.0940 2.00000
21 -6.9045 2.00000
22 -6.3184 2.00000
23 -6.1206 2.00000
24 -5.9135 2.00000
25 -5.0088 2.01346
26 -1.7636 -0.00000
27 -0.0161 -0.00000
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31 0.9658 0.00000
32 1.0714 0.00000
33 1.2098 0.00000
34 1.2366 0.00000
35 1.4227 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
13.668 -16.747 -0.045 -0.022 0.002 0.057 0.028 -0.002
-16.747 20.548 0.057 0.028 -0.002 -0.072 -0.036 0.003
-0.045 0.057 -10.237 0.011 -0.036 12.644 -0.015 0.049
-0.022 0.028 0.011 -10.240 0.061 -0.015 12.648 -0.082
0.002 -0.002 -0.036 0.061 -10.330 0.049 -0.082 12.769
0.057 -0.072 12.644 -0.015 0.049 -15.535 0.020 -0.066
0.028 -0.036 -0.015 12.648 -0.082 0.020 -15.541 0.110
-0.002 0.003 0.049 -0.082 12.769 -0.066 0.110 -15.703
total augmentation occupancy for first ion, spin component: 1
2.995 0.565 0.155 0.073 -0.006 0.063 0.030 -0.002
0.565 0.138 0.147 0.071 -0.005 0.029 0.014 -0.001
0.155 0.147 2.259 -0.022 0.069 0.278 -0.015 0.050
0.073 0.071 -0.022 2.284 -0.117 -0.015 0.286 -0.084
-0.006 -0.005 0.069 -0.117 2.442 0.050 -0.084 0.407
0.063 0.029 0.278 -0.015 0.050 0.038 -0.005 0.014
0.030 0.014 -0.015 0.286 -0.084 -0.005 0.042 -0.024
-0.002 -0.001 0.050 -0.084 0.407 0.014 -0.024 0.076
------------------------ 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 -73.57784 1216.06313 -209.71294 -98.43545 -83.24243 -649.46332
Hartree 692.44252 1611.05698 598.55595 -61.76801 -47.00319 -450.22758
E(xc) -202.09498 -201.05423 -202.24373 -0.21115 -0.32000 -0.61560
Local -1202.99878 -3372.77645 -981.12579 156.11670 124.66584 1082.94862
n-local 12.26970 15.42785 17.72467 -0.13482 0.23097 1.16888
augment 7.82444 5.69417 7.57379 0.46459 0.26556 0.58031
Kinetic 750.09542 704.45258 754.36010 7.51921 6.46203 16.15428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.5064560 -13.6029165 -7.3348955 3.5510773 1.0587690 0.5455895
in kB -13.6288510 -21.7942844 -11.7518033 5.6894556 1.6963357 0.8741311
external PRESSURE = -15.7249796 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
-----------------------------------------------------------------------------------------------
-.313E+02 0.183E+03 0.631E+02 0.320E+02 -.201E+03 -.722E+02 -.656E+00 0.185E+02 0.917E+01 0.131E-03 -.311E-03 -.723E-04
-.801E+02 -.403E+02 0.142E+03 0.806E+02 0.401E+02 -.158E+03 -.117E+01 0.725E+00 0.161E+02 0.207E-03 -.804E-04 0.517E-06
0.433E+02 0.477E+02 -.157E+03 -.345E+02 -.509E+02 0.172E+03 -.882E+01 0.396E+01 -.159E+02 -.100E-03 -.503E-04 0.120E-03
0.670E+02 -.120E+03 -.148E+02 -.600E+02 0.117E+03 0.573E+01 -.687E+01 0.169E+01 0.966E+01 -.338E-04 -.233E-04 0.618E-03
0.116E+03 0.134E+03 -.155E+02 -.118E+03 -.136E+03 0.151E+02 0.247E+01 0.196E+01 0.135E+00 0.119E-03 -.133E-03 -.337E-04
-.166E+03 0.597E+02 0.350E+02 0.169E+03 -.625E+02 -.335E+02 -.342E+01 0.313E+01 -.142E+01 -.695E-05 -.545E-03 0.197E-03
0.937E+02 -.671E+02 -.121E+03 -.969E+02 0.660E+02 0.127E+03 0.290E+01 0.104E+01 -.552E+01 -.439E-04 -.173E-03 0.309E-03
-.153E+02 -.126E+03 0.507E+02 0.279E+02 0.131E+03 -.535E+02 -.127E+02 -.468E+01 0.323E+01 0.837E-04 0.598E-03 -.950E-04
0.992E+01 0.401E+02 -.288E+02 -.995E+01 -.423E+02 0.305E+02 0.289E-02 0.252E+01 -.184E+01 -.267E-04 -.617E-04 -.128E-04
0.444E+02 0.145E+02 0.265E+02 -.466E+02 -.145E+02 -.282E+02 0.236E+01 0.144E-01 0.196E+01 -.106E-04 -.522E-04 0.230E-04
-.314E+02 0.256E+02 0.350E+02 0.325E+02 -.269E+02 -.372E+02 -.135E+01 0.165E+01 0.229E+01 0.147E-04 -.551E-04 -.638E-05
-.433E+02 0.470E+01 -.291E+02 0.451E+02 -.436E+01 0.312E+02 -.192E+01 -.233E+00 -.239E+01 0.195E-04 -.101E-04 0.183E-04
0.479E+02 -.418E+01 -.161E+02 -.500E+02 0.429E+01 0.161E+02 0.281E+01 0.354E+00 -.355E+00 -.214E-04 0.341E-05 0.402E-04
-.661E+01 -.145E+02 -.477E+02 0.753E+01 0.152E+02 0.495E+02 -.111E+01 -.416E+00 -.265E+01 0.143E-05 0.436E-04 0.124E-04
0.119E+02 -.291E+02 0.258E+02 -.114E+02 0.289E+02 -.262E+02 0.332E+00 -.743E+00 0.772E+00 0.545E-04 0.953E-04 -.420E-04
-.143E+02 -.267E+02 0.395E+02 0.152E+02 0.280E+02 -.427E+02 -.838E+00 -.132E+01 0.286E+01 0.243E-04 0.874E-04 -.177E-04
-.355E+02 -.274E+02 -.234E+02 0.371E+02 0.284E+02 0.256E+02 -.165E+01 -.101E+01 -.247E+01 0.563E-05 0.556E-04 -.666E-05
0.188E+02 -.772E+02 0.206E+02 -.191E+02 0.800E+02 -.224E+02 0.300E+00 -.387E+01 0.152E+01 0.810E-05 0.330E-03 -.918E-04
-----------------------------------------------------------------------------------------------
0.293E+02 -.232E+02 -.151E+02 -.568E-13 -.568E-13 0.107E-13 -.293E+02 0.233E+02 0.151E+02 0.426E-03 -.281E-03 0.960E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69505 2.26377 4.82700 -0.008736 0.129666 0.117572
5.51073 4.67699 3.87939 -0.652560 0.519853 0.543494
3.31894 3.68816 6.66914 0.016639 0.755308 -0.409066
3.33215 6.37973 5.69677 0.097956 -1.332746 0.536787
3.31560 2.32906 5.73881 0.107792 -0.181259 -0.312545
6.01384 3.14877 4.38447 -0.461373 0.370184 0.040826
2.82087 5.26614 6.91269 -0.309048 -0.082760 0.636095
5.09277 6.30614 4.14696 0.001402 0.366043 0.431533
3.30700 1.12173 6.63319 -0.023852 0.292977 -0.115768
2.14604 2.33290 4.78743 0.189199 0.024950 0.242426
6.66837 2.38209 3.26854 -0.167555 0.402740 0.107595
6.95353 3.27935 5.55272 -0.164720 0.104848 -0.205964
1.29054 5.12243 7.06821 0.745061 0.469224 -0.360010
3.42139 5.53803 8.30355 -0.197690 0.236934 -0.841211
3.56359 7.84600 4.03610 0.881726 -0.912811 0.392518
5.48422 6.88133 2.85265 0.039247 -0.002821 -0.337051
5.89293 6.78621 5.31615 -0.100243 0.009406 -0.240673
3.27333 7.37634 5.23682 0.006755 -1.169736 -0.226559
-----------------------------------------------------------------------------------
total drift: 0.000496 0.026782 -0.009448
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -87.5437072199 eV
energy without entropy= -87.5553503038 energy(sigma->0) = -87.54758825
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.965 0.005 4.207
2 1.236 2.928 0.004 4.168
3 1.237 2.958 0.005 4.199
4 1.254 2.880 0.005 4.138
5 0.670 0.941 0.295 1.906
6 0.668 0.924 0.281 1.874
7 0.665 0.884 0.250 1.799
8 0.683 0.820 0.177 1.680
9 0.150 0.001 0.000 0.151
10 0.150 0.001 0.000 0.150
11 0.149 0.001 0.000 0.150
12 0.150 0.001 0.000 0.150
13 0.145 0.001 0.000 0.145
14 0.146 0.001 0.000 0.146
15 0.126 0.000 0.000 0.126
16 0.151 0.001 0.000 0.152
17 0.149 0.001 0.000 0.149
18 0.113 0.004 0.000 0.118
--------------------------------------------------
tot 9.08 15.31 1.02 25.41
total amount of memory used by VASP MPI-rank0 218269. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1519. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.638
User time (sec): 160.726
System time (sec): 0.912
Elapsed time (sec): 162.197
Maximum memory used (kb): 885564.
Average memory used (kb): N/A
Minor page faults: 172416
Major page faults: 0
Voluntary context switches: 4747