./iterations/neb0_image01_iter40_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 22:20:05
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 0.468 0.241 0.472- 6 1.64 5 1.64
2 0.551 0.476 0.369- 6 1.64 8 1.64
3 0.334 0.380 0.658- 7 1.64 5 1.64
4 0.270 0.644 0.620- 18 0.97 7 1.65
5 0.328 0.249 0.559- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.598 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.267 0.515 0.723- 13 1.48 14 1.49 3 1.64 4 1.65
8 0.530 0.639 0.374- 15 1.49 16 1.50 17 1.50 2 1.64
9 0.319 0.125 0.640- 5 1.48
10 0.214 0.260 0.465- 5 1.48
11 0.672 0.254 0.328- 6 1.48
12 0.684 0.353 0.551- 6 1.49
13 0.122 0.492 0.745- 7 1.48
14 0.341 0.540 0.849- 7 1.49
15 0.388 0.673 0.346- 8 1.49
16 0.617 0.704 0.271- 8 1.50
17 0.563 0.689 0.511- 8 1.50
18 0.344 0.706 0.618- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467589080 0.241253350 0.472351170
0.551062460 0.475742390 0.368741930
0.334003910 0.379794460 0.658371050
0.269968350 0.644096130 0.620410140
0.328388660 0.249220780 0.558874870
0.598210590 0.331354730 0.431186480
0.266545570 0.514736590 0.723066870
0.530220490 0.638646910 0.373512300
0.318825040 0.125262250 0.639899110
0.214308400 0.260260060 0.464504440
0.671902980 0.254428460 0.328062530
0.683559480 0.352786980 0.551344760
0.121880570 0.492377850 0.745375560
0.341294090 0.540325510 0.849374400
0.388022900 0.672587760 0.345526140
0.617155150 0.704312070 0.270889030
0.562782320 0.689291890 0.511184810
0.344366090 0.706039790 0.618382400
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)
0.46758908 0.24125335 0.47235117
0.55106246 0.47574239 0.36874193
0.33400391 0.37979446 0.65837105
0.26996835 0.64409613 0.62041014
0.32838866 0.24922078 0.55887487
0.59821059 0.33135473 0.43118648
0.26654557 0.51473659 0.72306687
0.53022049 0.63864691 0.37351230
0.31882504 0.12526225 0.63989911
0.21430840 0.26026006 0.46450444
0.67190298 0.25442846 0.32806253
0.68355948 0.35278698 0.55134476
0.12188057 0.49237785 0.74537556
0.34129409 0.54032551 0.84937440
0.38802290 0.67258776 0.34552614
0.61715515 0.70431207 0.27088903
0.56278232 0.68929189 0.51118481
0.34436609 0.70603979 0.61838240
position of ions in cartesian coordinates (Angst):
4.67589080 2.41253350 4.72351170
5.51062460 4.75742390 3.68741930
3.34003910 3.79794460 6.58371050
2.69968350 6.44096130 6.20410140
3.28388660 2.49220780 5.58874870
5.98210590 3.31354730 4.31186480
2.66545570 5.14736590 7.23066870
5.30220490 6.38646910 3.73512300
3.18825040 1.25262250 6.39899110
2.14308400 2.60260060 4.64504440
6.71902980 2.54428460 3.28062530
6.83559480 3.52786980 5.51344760
1.21880570 4.92377850 7.45375560
3.41294090 5.40325510 8.49374400
3.88022900 6.72587760 3.45526140
6.17155150 7.04312070 2.70889030
5.62782320 6.89291890 5.11184810
3.44366090 7.06039790 6.18382400
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3669288E+03 (-0.1430047E+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 = 879.87821309
-Hartree energ DENC = -2673.82167524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89662966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00404336
eigenvalues EBANDS = -271.74509848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.92884366 eV
energy without entropy = 366.93288703 energy(sigma->0) = 366.93019145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3634338E+03 (-0.3500081E+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 = 879.87821309
-Hartree energ DENC = -2673.82167524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89662966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00220717
eigenvalues EBANDS = -635.18516405
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.49502864 eV
energy without entropy = 3.49282146 energy(sigma->0) = 3.49429291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9912608E+02 (-0.9878402E+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 = 879.87821309
-Hartree energ DENC = -2673.82167524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89662966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02138057
eigenvalues EBANDS = -734.33041569
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.63104961 eV
energy without entropy = -95.65243018 energy(sigma->0) = -95.63817646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 693
total energy-change (2. order) :-0.4575747E+01 (-0.4565887E+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 = 879.87821309
-Hartree energ DENC = -2673.82167524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89662966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02859170
eigenvalues EBANDS = -738.91337374
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.20679653 eV
energy without entropy = -100.23538823 energy(sigma->0) = -100.21632710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9092721E-01 (-0.9087365E-01)
number of electron 50.0000105 magnetization
augmentation part 2.6749598 magnetization
Broyden mixing:
rms(total) = 0.22258E+01 rms(broyden)= 0.22248E+01
rms(prec ) = 0.27358E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2673.82167524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.89662966
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02809799
eigenvalues EBANDS = -739.00380724
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.29772374 eV
energy without entropy = -100.32582173 energy(sigma->0) = -100.30708974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8630220E+01 (-0.3104244E+01)
number of electron 50.0000088 magnetization
augmentation part 2.1126262 magnetization
Broyden mixing:
rms(total) = 0.11706E+01 rms(broyden)= 0.11703E+01
rms(prec ) = 0.13040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2776.81894997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.65887221
PAW double counting = 3110.15138397 -3048.57122803
entropy T*S EENTRO = 0.01959290
eigenvalues EBANDS = -632.62053953
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66750418 eV
energy without entropy = -91.68709707 energy(sigma->0) = -91.67403514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8197110E+00 (-0.1837689E+00)
number of electron 50.0000086 magnetization
augmentation part 2.0252799 magnetization
Broyden mixing:
rms(total) = 0.48355E+00 rms(broyden)= 0.48348E+00
rms(prec ) = 0.58995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
1.1399 1.3863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2803.08426018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.75435273
PAW double counting = 4744.29100169 -4682.82639316
entropy T*S EENTRO = 0.01838645
eigenvalues EBANDS = -607.51424497
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.84779316 eV
energy without entropy = -90.86617961 energy(sigma->0) = -90.85392198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3816288E+00 (-0.5607144E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0483949 magnetization
Broyden mixing:
rms(total) = 0.16790E+00 rms(broyden)= 0.16789E+00
rms(prec ) = 0.22865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4697
2.2067 1.1012 1.1012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2818.08614863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.99327632
PAW double counting = 5461.07886391 -5399.61782320
entropy T*S EENTRO = 0.01773329
eigenvalues EBANDS = -593.36543034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.46616436 eV
energy without entropy = -90.48389766 energy(sigma->0) = -90.47207546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8581669E-01 (-0.1372218E-01)
number of electron 50.0000087 magnetization
augmentation part 2.0517627 magnetization
Broyden mixing:
rms(total) = 0.42904E-01 rms(broyden)= 0.42881E-01
rms(prec ) = 0.85374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5159
2.3672 1.1089 1.1089 1.4784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2834.17341010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02760315
PAW double counting = 5772.10717438 -5710.70247993
entropy T*S EENTRO = 0.01761046
eigenvalues EBANDS = -578.17020993
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38034767 eV
energy without entropy = -90.39795813 energy(sigma->0) = -90.38621783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5750611E-02 (-0.4503957E-02)
number of electron 50.0000086 magnetization
augmentation part 2.0409006 magnetization
Broyden mixing:
rms(total) = 0.31528E-01 rms(broyden)= 0.31515E-01
rms(prec ) = 0.53985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5424
2.2862 2.2862 0.9079 1.1160 1.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2842.85720025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39072090
PAW double counting = 5807.06911188 -5745.67883096
entropy T*S EENTRO = 0.01736633
eigenvalues EBANDS = -569.82912925
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37459706 eV
energy without entropy = -90.39196339 energy(sigma->0) = -90.38038584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3832772E-02 (-0.6696688E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0429400 magnetization
Broyden mixing:
rms(total) = 0.14350E-01 rms(broyden)= 0.14349E-01
rms(prec ) = 0.32683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
2.6778 1.9722 1.0787 1.0972 1.2231 1.2231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2844.04236690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35000035
PAW double counting = 5755.76589227 -5694.34359008
entropy T*S EENTRO = 0.01723135
eigenvalues EBANDS = -568.63896112
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37842983 eV
energy without entropy = -90.39566119 energy(sigma->0) = -90.38417362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3455994E-02 (-0.6661469E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0472850 magnetization
Broyden mixing:
rms(total) = 0.12459E-01 rms(broyden)= 0.12449E-01
rms(prec ) = 0.22791E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5228
2.6919 2.5553 0.9523 1.1302 1.1302 1.0998 1.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2846.39292850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41733315
PAW double counting = 5753.07350883 -5691.63796796
entropy T*S EENTRO = 0.01717112
eigenvalues EBANDS = -566.37236675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38188583 eV
energy without entropy = -90.39905695 energy(sigma->0) = -90.38760953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2765541E-02 (-0.1229056E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0464681 magnetization
Broyden mixing:
rms(total) = 0.75998E-02 rms(broyden)= 0.75991E-02
rms(prec ) = 0.14658E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6665
3.4553 2.5104 2.0619 0.9289 1.0884 1.0884 1.0991 1.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2847.29238795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40382312
PAW double counting = 5733.98058392 -5672.54185084
entropy T*S EENTRO = 0.01715931
eigenvalues EBANDS = -565.46534322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38465137 eV
energy without entropy = -90.40181068 energy(sigma->0) = -90.39037114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2953348E-02 (-0.1480753E-03)
number of electron 50.0000086 magnetization
augmentation part 2.0448959 magnetization
Broyden mixing:
rms(total) = 0.57969E-02 rms(broyden)= 0.57934E-02
rms(prec ) = 0.92380E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7178
4.3720 2.5130 2.3389 1.1418 1.1418 1.0563 0.8984 0.9990 0.9990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2848.75201711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43992615
PAW double counting = 5745.19313099 -5683.75548364
entropy T*S EENTRO = 0.01711244
eigenvalues EBANDS = -564.04363783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38760472 eV
energy without entropy = -90.40471715 energy(sigma->0) = -90.39330886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2188041E-02 (-0.4067264E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0438759 magnetization
Broyden mixing:
rms(total) = 0.42952E-02 rms(broyden)= 0.42937E-02
rms(prec ) = 0.63637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7570
5.0953 2.6664 2.3198 1.0655 1.0655 1.3703 1.0805 1.0805 0.9133 0.9133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.24043097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45164072
PAW double counting = 5749.29692721 -5687.86209542
entropy T*S EENTRO = 0.01708465
eigenvalues EBANDS = -563.56628324
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38979276 eV
energy without entropy = -90.40687741 energy(sigma->0) = -90.39548764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.1233809E-02 (-0.6150581E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0455713 magnetization
Broyden mixing:
rms(total) = 0.33042E-02 rms(broyden)= 0.33006E-02
rms(prec ) = 0.46916E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8363
5.7064 2.9213 2.6328 1.7093 1.0061 1.0061 1.1409 1.1409 1.0942 0.9859
0.8553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.19678363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43974764
PAW double counting = 5744.39731352 -5682.95851598
entropy T*S EENTRO = 0.01706583
eigenvalues EBANDS = -563.60321824
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39102657 eV
energy without entropy = -90.40809240 energy(sigma->0) = -90.39671518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 751
total energy-change (2. order) :-0.8745029E-03 (-0.1632409E-04)
number of electron 50.0000086 magnetization
augmentation part 2.0456676 magnetization
Broyden mixing:
rms(total) = 0.20351E-02 rms(broyden)= 0.20345E-02
rms(prec ) = 0.26466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8177
6.3029 2.9661 2.4643 2.0320 0.9896 0.9896 1.1238 1.1238 1.0128 1.0128
0.9542 0.8405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.27269033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43924695
PAW double counting = 5746.00421905 -5684.56558200
entropy T*S EENTRO = 0.01706273
eigenvalues EBANDS = -563.52752178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39190107 eV
energy without entropy = -90.40896380 energy(sigma->0) = -90.39758865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1659926E-03 (-0.3954281E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0456248 magnetization
Broyden mixing:
rms(total) = 0.13046E-02 rms(broyden)= 0.13042E-02
rms(prec ) = 0.17598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9121
6.7307 3.4760 2.4373 2.4373 1.5845 0.9980 0.9980 1.1427 1.1427 1.0673
1.0673 0.8881 0.8881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.22215396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43597481
PAW double counting = 5745.30693686 -5683.86792839
entropy T*S EENTRO = 0.01706139
eigenvalues EBANDS = -563.57532206
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39206706 eV
energy without entropy = -90.40912845 energy(sigma->0) = -90.39775419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2664542E-03 (-0.5654856E-05)
number of electron 50.0000086 magnetization
augmentation part 2.0451799 magnetization
Broyden mixing:
rms(total) = 0.48127E-03 rms(broyden)= 0.48015E-03
rms(prec ) = 0.67762E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9175
7.3120 3.9788 2.6342 2.2974 1.6334 0.9789 0.9789 1.0946 1.0946 1.0757
1.0757 0.9720 0.8594 0.8594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.24117488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43722606
PAW double counting = 5747.51486969 -5686.07634953
entropy T*S EENTRO = 0.01705633
eigenvalues EBANDS = -563.55732548
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39233352 eV
energy without entropy = -90.40938985 energy(sigma->0) = -90.39801896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.3638758E-04 (-0.3969047E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0451651 magnetization
Broyden mixing:
rms(total) = 0.47168E-03 rms(broyden)= 0.47159E-03
rms(prec ) = 0.61401E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9261
7.4530 4.1038 2.6594 2.0713 2.0713 1.0145 1.0145 1.1839 1.1839 1.1930
1.1930 0.9740 0.9740 0.9465 0.8550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.23123859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43680063
PAW double counting = 5747.34389092 -5685.90540772
entropy T*S EENTRO = 0.01705595
eigenvalues EBANDS = -563.56683538
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39236990 eV
energy without entropy = -90.40942585 energy(sigma->0) = -90.39805522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 416
total energy-change (2. order) :-0.4563847E-04 (-0.6929872E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0452127 magnetization
Broyden mixing:
rms(total) = 0.33888E-03 rms(broyden)= 0.33871E-03
rms(prec ) = 0.43245E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9748
7.7157 4.6293 2.7196 2.7196 2.0329 1.5638 0.9974 0.9974 1.1515 1.1515
1.1392 1.1392 0.9291 0.9291 0.8904 0.8904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.22519538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43680695
PAW double counting = 5746.73300063 -5685.29462595
entropy T*S EENTRO = 0.01705603
eigenvalues EBANDS = -563.57282211
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39241554 eV
energy without entropy = -90.40947157 energy(sigma->0) = -90.39810088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1770947E-04 (-0.3433867E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0452459 magnetization
Broyden mixing:
rms(total) = 0.21831E-03 rms(broyden)= 0.21824E-03
rms(prec ) = 0.27363E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9420
7.7966 4.7553 2.7658 2.7658 2.1006 1.7902 1.0217 1.0217 1.1139 1.1139
1.1168 1.1168 0.9607 0.9607 0.8950 0.8950 0.8237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.21428410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43625828
PAW double counting = 5746.26925347 -5684.83082176
entropy T*S EENTRO = 0.01705400
eigenvalues EBANDS = -563.58325742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39243325 eV
energy without entropy = -90.40948725 energy(sigma->0) = -90.39811792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.2376764E-05 (-0.1851384E-06)
number of electron 50.0000086 magnetization
augmentation part 2.0452459 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 879.87821309
-Hartree energ DENC = -2849.21320899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43616681
PAW double counting = 5746.27225595 -5684.83376646
entropy T*S EENTRO = 0.01705249
eigenvalues EBANDS = -563.58429972
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39243563 eV
energy without entropy = -90.40948812 energy(sigma->0) = -90.39811979
--------------------------------------------------------------------------------------------------------
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 -79.6606 2 -79.7156 3 -79.6942 4 -79.6416 5 -93.1194
6 -93.0889 7 -92.9736 8 -92.8218 9 -39.7019 10 -39.6737
11 -39.6223 12 -39.6084 13 -39.5659 14 -39.6218 15 -39.6684
16 -39.7469 17 -39.8190 18 -43.9780
E-fermi : -5.7847 XC(G=0): -2.6505 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2247 2.00000
2 -24.0165 2.00000
3 -23.6802 2.00000
4 -23.3544 2.00000
5 -14.0906 2.00000
6 -13.4760 2.00000
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9 -10.5437 2.00000
10 -9.8027 2.00000
11 -9.4571 2.00000
12 -9.3184 2.00000
13 -8.9868 2.00000
14 -8.5920 2.00000
15 -8.4760 2.00000
16 -8.1981 2.00000
17 -7.9030 2.00000
18 -7.6744 2.00000
19 -7.1014 2.00000
20 -6.9200 2.00000
21 -6.7276 2.00000
22 -6.5316 2.00000
23 -6.3330 2.00074
24 -6.1785 2.01765
25 -5.9458 1.98290
26 -0.0016 0.00000
27 0.0261 0.00000
28 0.5592 0.00000
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31 1.1481 0.00000
32 1.3835 0.00000
33 1.5424 0.00000
34 1.6420 0.00000
35 1.7185 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0171 2.00000
3 -23.6806 2.00000
4 -23.3549 2.00000
5 -14.0908 2.00000
6 -13.4762 2.00000
7 -12.6425 2.00000
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9 -10.5433 2.00000
10 -9.8026 2.00000
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20 -6.9215 2.00000
21 -6.7284 2.00000
22 -6.5327 2.00000
23 -6.3348 2.00070
24 -6.1742 2.01889
25 -5.9501 1.99317
26 0.0164 0.00000
27 0.1469 0.00000
28 0.5699 0.00000
29 0.6691 0.00000
30 0.7621 0.00000
31 0.9651 0.00000
32 1.3014 0.00000
33 1.4482 0.00000
34 1.6829 0.00000
35 1.7030 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0171 2.00000
3 -23.6805 2.00000
4 -23.3549 2.00000
5 -14.0903 2.00000
6 -13.4760 2.00000
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8 -11.6073 2.00000
9 -10.5408 2.00000
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12 -9.3212 2.00000
13 -8.9864 2.00000
14 -8.5914 2.00000
15 -8.4806 2.00000
16 -8.1997 2.00000
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19 -7.1003 2.00000
20 -6.9218 2.00000
21 -6.7242 2.00000
22 -6.5367 2.00000
23 -6.3308 2.00078
24 -6.1790 2.01750
25 -5.9404 1.96870
26 -0.0168 0.00000
27 0.0622 0.00000
28 0.5064 0.00000
29 0.6674 0.00000
30 0.9460 0.00000
31 0.9880 0.00000
32 1.1436 0.00000
33 1.5078 0.00000
34 1.5800 0.00000
35 1.7252 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0170 2.00000
3 -23.6806 2.00000
4 -23.3548 2.00000
5 -14.0910 2.00000
6 -13.4760 2.00000
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9 -10.5435 2.00000
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23 -6.3350 2.00070
24 -6.1794 2.01740
25 -5.9470 1.98584
26 0.0208 0.00000
27 0.1559 0.00000
28 0.4725 0.00000
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31 1.0089 0.00000
32 1.2649 0.00000
33 1.4174 0.00000
34 1.6409 0.00000
35 1.7298 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2253 2.00000
2 -24.0170 2.00000
3 -23.6806 2.00000
4 -23.3548 2.00000
5 -14.0903 2.00000
6 -13.4759 2.00000
7 -12.6443 2.00000
8 -11.6070 2.00000
9 -10.5401 2.00000
10 -9.8024 2.00000
11 -9.4592 2.00000
12 -9.3214 2.00000
13 -8.9858 2.00000
14 -8.5912 2.00000
15 -8.4800 2.00000
16 -8.1990 2.00000
17 -7.9067 2.00000
18 -7.6739 2.00000
19 -7.1022 2.00000
20 -6.9224 2.00000
21 -6.7243 2.00000
22 -6.5371 2.00000
23 -6.3319 2.00076
24 -6.1737 2.01902
25 -5.9440 1.97832
26 0.0046 0.00000
27 0.1395 0.00000
28 0.5880 0.00000
29 0.7066 0.00000
30 0.8485 0.00000
31 1.0473 0.00000
32 1.2082 0.00000
33 1.3001 0.00000
34 1.5627 0.00000
35 1.5973 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0169 2.00000
3 -23.6806 2.00000
4 -23.3550 2.00000
5 -14.0904 2.00000
6 -13.4757 2.00000
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14 -8.5900 2.00000
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16 -8.2002 2.00000
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19 -7.1014 2.00000
20 -6.9198 2.00000
21 -6.7234 2.00000
22 -6.5372 2.00000
23 -6.3321 2.00075
24 -6.1790 2.01751
25 -5.9403 1.96836
26 0.0513 0.00000
27 0.1123 0.00000
28 0.4947 0.00000
29 0.7071 0.00000
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31 1.0331 0.00000
32 1.1417 0.00000
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34 1.4885 0.00000
35 1.7298 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2251 2.00000
2 -24.0170 2.00000
3 -23.6805 2.00000
4 -23.3549 2.00000
5 -14.0909 2.00000
6 -13.4760 2.00000
7 -12.6426 2.00000
8 -11.6072 2.00000
9 -10.5427 2.00000
10 -9.8029 2.00000
11 -9.4602 2.00000
12 -9.3192 2.00000
13 -8.9860 2.00000
14 -8.5911 2.00000
15 -8.4757 2.00000
16 -8.1987 2.00000
17 -7.9046 2.00000
18 -7.6750 2.00000
19 -7.1052 2.00000
20 -6.9195 2.00000
21 -6.7273 2.00000
22 -6.5333 2.00000
23 -6.3361 2.00068
24 -6.1741 2.01891
25 -5.9503 1.99370
26 0.0300 0.00000
27 0.2474 0.00000
28 0.6112 0.00000
29 0.6677 0.00000
30 0.8380 0.00000
31 0.9731 0.00000
32 1.2027 0.00000
33 1.3087 0.00000
34 1.4641 0.00000
35 1.5794 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2248 2.00000
2 -24.0166 2.00000
3 -23.6802 2.00000
4 -23.3545 2.00000
5 -14.0902 2.00000
6 -13.4756 2.00000
7 -12.6441 2.00000
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9 -10.5394 2.00000
10 -9.8024 2.00000
11 -9.4597 2.00000
12 -9.3212 2.00000
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14 -8.5894 2.00000
15 -8.4796 2.00000
16 -8.1994 2.00000
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19 -7.1028 2.00000
20 -6.9199 2.00000
21 -6.7227 2.00000
22 -6.5374 2.00000
23 -6.3326 2.00074
24 -6.1732 2.01917
25 -5.9435 1.97709
26 0.0569 0.00000
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28 0.5845 0.00000
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31 1.1208 0.00000
32 1.1747 0.00000
33 1.3119 0.00000
34 1.5133 0.00000
35 1.5558 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
13.674 -16.754 -0.047 -0.022 0.004 0.059 0.027 -0.005
-16.754 20.557 0.059 0.028 -0.005 -0.075 -0.035 0.007
-0.047 0.059 -10.244 0.011 -0.037 12.654 -0.014 0.049
-0.022 0.028 0.011 -10.244 0.060 -0.014 12.654 -0.080
0.004 -0.005 -0.037 0.060 -10.340 0.049 -0.080 12.782
0.059 -0.075 12.654 -0.014 0.049 -15.549 0.019 -0.066
0.027 -0.035 -0.014 12.654 -0.080 0.019 -15.549 0.107
-0.005 0.007 0.049 -0.080 12.782 -0.066 0.107 -15.721
total augmentation occupancy for first ion, spin component: 1
3.014 0.574 0.163 0.075 -0.013 0.066 0.030 -0.005
0.574 0.141 0.151 0.071 -0.013 0.030 0.014 -0.002
0.163 0.151 2.274 -0.020 0.072 0.283 -0.014 0.050
0.075 0.071 -0.020 2.288 -0.120 -0.014 0.286 -0.082
-0.013 -0.013 0.072 -0.120 2.465 0.050 -0.082 0.414
0.066 0.030 0.283 -0.014 0.050 0.040 -0.004 0.014
0.030 0.014 -0.014 0.286 -0.082 -0.004 0.041 -0.023
-0.005 -0.002 0.050 -0.082 0.414 0.014 -0.023 0.077
------------------------ 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 -6.83218 1007.01056 -120.30222 -60.10776 -29.69929 -579.62447
Hartree 733.30470 1416.89407 699.03303 -61.37583 -13.98619 -424.40637
E(xc) -204.25799 -203.48185 -204.51061 0.08968 -0.01205 -0.28653
Local -1305.54143 -2973.47857 -1175.81605 130.44222 42.04053 993.31103
n-local 17.12742 16.43805 15.75336 0.10374 -0.73021 -0.09113
augment 7.18379 6.30801 8.33713 -0.64706 0.18406 0.35468
Kinetic 749.13163 719.57965 767.05618 -8.14693 2.45729 10.36201
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.3510074 -3.1970330 -2.9161374 0.3580678 0.2541256 -0.3807869
in kB -3.7667308 -5.1222138 -4.6721692 0.5736881 0.4071543 -0.6100881
external PRESSURE = -4.5203713 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
-----------------------------------------------------------------------------------------------
-.314E+02 0.186E+03 0.638E+02 0.331E+02 -.205E+03 -.727E+02 -.176E+01 0.190E+02 0.894E+01 -.905E-04 -.297E-03 0.301E-03
-.598E+02 -.435E+02 0.134E+03 0.546E+02 0.391E+02 -.147E+03 0.528E+01 0.429E+01 0.135E+02 0.357E-03 0.299E-03 0.251E-03
0.126E+02 0.477E+02 -.126E+03 0.167E+01 -.485E+02 0.133E+03 -.143E+02 0.696E+00 -.736E+01 -.570E-03 -.300E-03 0.687E-04
0.109E+03 -.152E+03 0.237E+02 -.140E+03 0.151E+03 -.430E+02 0.315E+02 0.166E+00 0.193E+02 -.497E-03 0.596E-03 0.226E-03
0.119E+03 0.131E+03 -.236E+01 -.122E+03 -.134E+03 0.180E+01 0.269E+01 0.224E+01 0.573E+00 -.470E-03 -.573E-03 0.704E-04
-.163E+03 0.614E+02 0.195E+02 0.167E+03 -.629E+02 -.187E+02 -.357E+01 0.161E+01 -.840E+00 0.672E-03 -.846E-03 0.413E-03
0.765E+02 -.267E+02 -.148E+03 -.785E+02 0.278E+02 0.151E+03 0.191E+01 -.958E+00 -.311E+01 -.356E-03 0.804E-03 0.670E-04
-.226E+02 -.145E+03 0.457E+02 0.215E+02 0.148E+03 -.457E+02 0.104E+01 -.327E+01 -.371E-01 -.171E-03 0.131E-02 0.803E-04
0.123E+02 0.428E+02 -.249E+02 -.125E+02 -.455E+02 0.267E+02 0.204E+00 0.267E+01 -.174E+01 -.567E-04 -.692E-04 0.144E-04
0.445E+02 0.123E+02 0.286E+02 -.470E+02 -.121E+02 -.307E+02 0.244E+01 -.228E+00 0.204E+01 -.278E-04 -.569E-04 0.667E-04
-.340E+02 0.272E+02 0.325E+02 0.356E+02 -.288E+02 -.348E+02 -.160E+01 0.169E+01 0.223E+01 0.572E-04 -.904E-04 -.492E-06
-.422E+02 0.198E+01 -.315E+02 0.440E+02 -.147E+01 0.341E+02 -.181E+01 -.427E+00 -.254E+01 0.709E-04 -.451E-04 0.530E-04
0.483E+02 0.293E+01 -.208E+02 -.516E+02 -.346E+01 0.213E+02 0.315E+01 0.447E+00 -.481E+00 -.143E-04 0.316E-04 0.238E-04
-.125E+02 -.112E+02 -.468E+02 0.141E+02 0.118E+02 0.495E+02 -.157E+01 -.509E+00 -.268E+01 -.267E-04 0.594E-04 0.474E-04
0.298E+02 -.235E+02 0.230E+02 -.329E+02 0.242E+02 -.236E+02 0.302E+01 -.711E+00 0.572E+00 0.377E-04 0.103E-03 0.226E-04
-.239E+02 -.264E+02 0.292E+02 0.257E+02 0.277E+02 -.312E+02 -.178E+01 -.136E+01 0.213E+01 -.340E-04 0.930E-04 0.302E-05
-.213E+02 -.290E+02 -.245E+02 0.221E+02 0.300E+02 0.272E+02 -.687E+00 -.997E+00 -.273E+01 -.425E-04 0.905E-04 -.535E-05
-.586E+02 -.764E+02 -.330E+01 0.650E+02 0.818E+02 0.299E+01 -.629E+01 -.551E+01 0.348E+00 -.319E-03 -.160E-03 0.399E-04
-----------------------------------------------------------------------------------------------
-.179E+02 -.189E+02 -.281E+02 0.142E-13 -.853E-13 -.826E-13 0.179E+02 0.188E+02 0.281E+02 -.148E-02 0.949E-03 0.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67589 2.41253 4.72351 -0.046934 -0.056865 0.003783
5.51062 4.75742 3.68742 0.099968 -0.146838 -0.025448
3.34004 3.79794 6.58371 0.006808 -0.125313 -0.065274
2.69968 6.44096 6.20410 -0.063830 -0.020668 0.040812
3.28389 2.49221 5.58875 0.038784 0.060019 0.008897
5.98211 3.31355 4.31186 0.078756 0.078275 -0.045177
2.66546 5.14737 7.23067 -0.086144 0.124388 0.062702
5.30220 6.38647 3.73512 -0.036480 0.086228 0.023204
3.18825 1.25262 6.39899 -0.001802 -0.030278 0.067892
2.14308 2.60260 4.64504 -0.082965 0.033632 -0.035763
6.71903 2.54428 3.28063 -0.006551 0.037448 -0.089989
6.83559 3.52787 5.51345 -0.017737 0.087544 0.034570
1.21881 4.92378 7.45376 -0.079913 -0.084405 0.039552
3.41294 5.40326 8.49374 0.006404 0.079664 -0.032394
3.88023 6.72588 3.45526 -0.012449 -0.034179 -0.059427
6.17155 7.04312 2.70889 0.010394 -0.060463 0.127172
5.62782 6.89292 5.11185 0.066663 0.033136 -0.088644
3.44366 7.06040 6.18382 0.127029 -0.061325 0.033533
-----------------------------------------------------------------------------------
total drift: -0.001498 -0.006826 0.012674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3924356281 eV
energy without entropy= -90.4094881167 energy(sigma->0) = -90.39811979
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.974 0.005 4.217
2 1.231 2.980 0.004 4.215
3 1.235 2.978 0.005 4.218
4 1.244 2.950 0.010 4.203
5 0.672 0.960 0.308 1.940
6 0.671 0.959 0.309 1.938
7 0.673 0.963 0.303 1.940
8 0.686 0.976 0.206 1.867
9 0.153 0.001 0.000 0.153
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.153 0.001 0.000 0.154
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.151
16 0.150 0.001 0.000 0.150
17 0.150 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 162.390
User time (sec): 160.978
System time (sec): 1.412
Elapsed time (sec): 162.720
Maximum memory used (kb): 895540.
Average memory used (kb): N/A
Minor page faults: 154721
Major page faults: 0
Voluntary context switches: 5565