./iterations/neb0_image03_iter280_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:34:25
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 0.458 0.264 0.484- 6 1.64 5 1.64
2 0.543 0.493 0.371- 6 1.64 8 1.65
3 0.304 0.360 0.686- 5 1.63 7 1.65
4 0.298 0.628 0.629- 18 0.97 7 1.66
5 0.324 0.241 0.577- 9 1.48 10 1.49 3 1.63 1 1.64
6 0.588 0.347 0.431- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.251 0.508 0.734- 14 1.48 13 1.49 3 1.65 4 1.66
8 0.566 0.656 0.368- 15 1.49 17 1.49 16 1.50 2 1.65
9 0.342 0.113 0.650- 5 1.48
10 0.207 0.237 0.485- 5 1.49
11 0.649 0.269 0.320- 6 1.48
12 0.684 0.367 0.544- 6 1.49
13 0.103 0.500 0.751- 7 1.49
14 0.318 0.545 0.861- 7 1.48
15 0.432 0.719 0.354- 8 1.49
16 0.650 0.693 0.250- 8 1.50
17 0.630 0.702 0.495- 8 1.49
18 0.264 0.628 0.538- 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)
0.457586920 0.264451930 0.484257530
0.542802500 0.492766890 0.371215800
0.304207020 0.360442720 0.685906770
0.297750150 0.627970330 0.629343850
0.324417980 0.241039120 0.576630140
0.588252100 0.347327800 0.431220990
0.250931990 0.508436880 0.734267800
0.565715670 0.656246110 0.368493910
0.341890610 0.113460860 0.650278250
0.206866600 0.236762970 0.485480670
0.648790740 0.269384440 0.320424290
0.683632340 0.366757820 0.544146050
0.103167350 0.500274570 0.750575660
0.318075060 0.544833970 0.860764090
0.431693470 0.719056930 0.354020240
0.650289320 0.693421460 0.250467930
0.629945740 0.701890430 0.495386780
0.264070550 0.627992780 0.538176820
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)
0.45758692 0.26445193 0.48425753
0.54280250 0.49276689 0.37121580
0.30420702 0.36044272 0.68590677
0.29775015 0.62797033 0.62934385
0.32441798 0.24103912 0.57663014
0.58825210 0.34732780 0.43122099
0.25093199 0.50843688 0.73426780
0.56571567 0.65624611 0.36849391
0.34189061 0.11346086 0.65027825
0.20686660 0.23676297 0.48548067
0.64879074 0.26938444 0.32042429
0.68363234 0.36675782 0.54414605
0.10316735 0.50027457 0.75057566
0.31807506 0.54483397 0.86076409
0.43169347 0.71905693 0.35402024
0.65028932 0.69342146 0.25046793
0.62994574 0.70189043 0.49538678
0.26407055 0.62799278 0.53817682
position of ions in cartesian coordinates (Angst):
4.57586920 2.64451930 4.84257530
5.42802500 4.92766890 3.71215800
3.04207020 3.60442720 6.85906770
2.97750150 6.27970330 6.29343850
3.24417980 2.41039120 5.76630140
5.88252100 3.47327800 4.31220990
2.50931990 5.08436880 7.34267800
5.65715670 6.56246110 3.68493910
3.41890610 1.13460860 6.50278250
2.06866600 2.36762970 4.85480670
6.48790740 2.69384440 3.20424290
6.83632340 3.66757820 5.44146050
1.03167350 5.00274570 7.50575660
3.18075060 5.44833970 8.60764090
4.31693470 7.19056930 3.54020240
6.50289320 6.93421460 2.50467930
6.29945740 7.01890430 4.95386780
2.64070550 6.27992780 5.38176820
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 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) : 0.3634457E+03 (-0.1432544E+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 = 843.86335228
-Hartree energ DENC = -2637.99536821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80726553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00068926
eigenvalues EBANDS = -274.95370650
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.44567184 eV
energy without entropy = 363.44636110 energy(sigma->0) = 363.44590160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3626210E+03 (-0.3504240E+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 = 843.86335228
-Hartree energ DENC = -2637.99536821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80726553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145092
eigenvalues EBANDS = -637.57687734
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.82464118 eV
energy without entropy = 0.82319026 energy(sigma->0) = 0.82415754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.9691473E+02 (-0.9661399E+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 = 843.86335228
-Hartree energ DENC = -2637.99536821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80726553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02196807
eigenvalues EBANDS = -734.51212814
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.09009247 eV
energy without entropy = -96.11206054 energy(sigma->0) = -96.09741516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4241528E+01 (-0.4231751E+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 = 843.86335228
-Hartree energ DENC = -2637.99536821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80726553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02707698
eigenvalues EBANDS = -738.75876544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33162085 eV
energy without entropy = -100.35869784 energy(sigma->0) = -100.34064651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.8196195E-01 (-0.8194054E-01)
number of electron 49.9999979 magnetization
augmentation part 2.6784902 magnetization
Broyden mixing:
rms(total) = 0.22307E+01 rms(broyden)= 0.22296E+01
rms(prec ) = 0.27431E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2637.99536821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80726553
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02679427
eigenvalues EBANDS = -738.84044467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.41358280 eV
energy without entropy = -100.44037707 energy(sigma->0) = -100.42251423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.8694118E+01 (-0.3136838E+01)
number of electron 49.9999982 magnetization
augmentation part 2.1143417 magnetization
Broyden mixing:
rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01
rms(prec ) = 0.13082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1662
1.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2741.72026442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.59908120
PAW double counting = 3113.32447445 -3051.75235099
entropy T*S EENTRO = 0.02590827
eigenvalues EBANDS = -631.69481633
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71946434 eV
energy without entropy = -91.74537262 energy(sigma->0) = -91.72810043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8423160E+00 (-0.1799799E+00)
number of electron 49.9999984 magnetization
augmentation part 2.0278520 magnetization
Broyden mixing:
rms(total) = 0.48513E+00 rms(broyden)= 0.48506E+00
rms(prec ) = 0.59276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
1.1320 1.3903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2768.07142470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.70228428
PAW double counting = 4746.83345053 -4685.37520440
entropy T*S EENTRO = 0.02534884
eigenvalues EBANDS = -606.49010636
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.87714833 eV
energy without entropy = -90.90249716 energy(sigma->0) = -90.88559794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3919473E+00 (-0.5598871E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0493688 magnetization
Broyden mixing:
rms(total) = 0.16949E+00 rms(broyden)= 0.16948E+00
rms(prec ) = 0.23154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
2.1986 1.1013 1.1013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2783.41730337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.96535077
PAW double counting = 5469.58798130 -5408.13583276
entropy T*S EENTRO = 0.02466545
eigenvalues EBANDS = -592.00856592
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48520106 eV
energy without entropy = -90.50986650 energy(sigma->0) = -90.49342287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9008732E-01 (-0.1356432E-01)
number of electron 49.9999983 magnetization
augmentation part 2.0531328 magnetization
Broyden mixing:
rms(total) = 0.43892E-01 rms(broyden)= 0.43870E-01
rms(prec ) = 0.87961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5114
2.3602 1.1090 1.1090 1.4673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2799.47149134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.99779995
PAW double counting = 5778.61984893 -5717.22192917
entropy T*S EENTRO = 0.02448194
eigenvalues EBANDS = -576.84232753
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39511374 eV
energy without entropy = -90.41959568 energy(sigma->0) = -90.40327438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6052232E-02 (-0.4707216E-02)
number of electron 49.9999983 magnetization
augmentation part 2.0425170 magnetization
Broyden mixing:
rms(total) = 0.33440E-01 rms(broyden)= 0.33423E-01
rms(prec ) = 0.57961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
2.1590 2.1590 0.8973 1.1078 1.1078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2807.88193750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.35644671
PAW double counting = 5812.43672382 -5751.05265359
entropy T*S EENTRO = 0.02418386
eigenvalues EBANDS = -568.77032828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38906151 eV
energy without entropy = -90.41324536 energy(sigma->0) = -90.39712279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.3767719E-02 (-0.6739828E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0454141 magnetization
Broyden mixing:
rms(total) = 0.12332E-01 rms(broyden)= 0.12327E-01
rms(prec ) = 0.34354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5274
2.6377 2.1398 1.0424 1.0424 1.1510 1.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2808.77470422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30586670
PAW double counting = 5763.47445845 -5702.05809974
entropy T*S EENTRO = 0.02421498
eigenvalues EBANDS = -567.86306886
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39282922 eV
energy without entropy = -90.41704420 energy(sigma->0) = -90.40090088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.3635381E-02 (-0.6390605E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0483067 magnetization
Broyden mixing:
rms(total) = 0.12618E-01 rms(broyden)= 0.12611E-01
rms(prec ) = 0.24088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5529
2.7214 2.7214 1.1732 1.1732 0.9871 1.0471 1.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2811.63989711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39065407
PAW double counting = 5762.37041872 -5700.94170957
entropy T*S EENTRO = 0.02411886
eigenvalues EBANDS = -565.09855305
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39646461 eV
energy without entropy = -90.42058346 energy(sigma->0) = -90.40450422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.4033853E-02 (-0.1683479E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0471401 magnetization
Broyden mixing:
rms(total) = 0.84338E-02 rms(broyden)= 0.84318E-02
rms(prec ) = 0.14865E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6620
3.5066 2.4319 2.1865 0.9348 1.0813 1.0813 1.0370 1.0370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2812.92591344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.38812953
PAW double counting = 5743.13764166 -5681.70306921
entropy T*S EENTRO = 0.02403236
eigenvalues EBANDS = -563.81982284
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40049846 eV
energy without entropy = -90.42453082 energy(sigma->0) = -90.40850925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3177843E-02 (-0.1129629E-03)
number of electron 49.9999983 magnetization
augmentation part 2.0458104 magnetization
Broyden mixing:
rms(total) = 0.58070E-02 rms(broyden)= 0.58053E-02
rms(prec ) = 0.90344E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7417
4.4585 2.4800 2.4800 1.1659 1.1659 1.0672 0.8937 0.9821 0.9821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.29628575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43128560
PAW double counting = 5758.80213031 -5697.36881412
entropy T*S EENTRO = 0.02395564
eigenvalues EBANDS = -562.49445145
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40367630 eV
energy without entropy = -90.42763194 energy(sigma->0) = -90.41166151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2203879E-02 (-0.3668614E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0456175 magnetization
Broyden mixing:
rms(total) = 0.30975E-02 rms(broyden)= 0.30966E-02
rms(prec ) = 0.51331E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8601
5.6351 2.6747 2.3234 1.7735 1.0310 1.0310 1.1174 1.1174 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.68477648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.43420494
PAW double counting = 5756.14237786 -5694.71028047
entropy T*S EENTRO = 0.02395407
eigenvalues EBANDS = -562.10986358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40588018 eV
energy without entropy = -90.42983425 energy(sigma->0) = -90.41386487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 647
total energy-change (2. order) :-0.1406867E-02 (-0.3911211E-04)
number of electron 49.9999983 magnetization
augmentation part 2.0469817 magnetization
Broyden mixing:
rms(total) = 0.26215E-02 rms(broyden)= 0.26192E-02
rms(prec ) = 0.37697E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8587
5.8619 2.8543 2.6038 1.5294 1.0370 1.0370 1.3411 1.1517 1.1517 0.9790
0.8992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.54503122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41671872
PAW double counting = 5751.05773221 -5689.62278749
entropy T*S EENTRO = 0.02396083
eigenvalues EBANDS = -562.23638358
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40728705 eV
energy without entropy = -90.43124788 energy(sigma->0) = -90.41527399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.6644974E-03 (-0.9902481E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0465611 magnetization
Broyden mixing:
rms(total) = 0.12798E-02 rms(broyden)= 0.12794E-02
rms(prec ) = 0.17752E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9309
6.4222 3.0994 2.4445 2.4445 1.5394 1.0461 1.0461 1.1262 1.1262 1.0855
0.9378 0.8528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.65756646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.42108056
PAW double counting = 5755.23367359 -5693.80027190
entropy T*S EENTRO = 0.02394454
eigenvalues EBANDS = -562.12731534
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40795154 eV
energy without entropy = -90.43189608 energy(sigma->0) = -90.41593306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.3469416E-03 (-0.9284539E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0462944 magnetization
Broyden mixing:
rms(total) = 0.12254E-02 rms(broyden)= 0.12246E-02
rms(prec ) = 0.15723E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9294
6.9243 3.6873 2.4985 2.2766 1.5224 1.0455 1.0455 0.9335 0.9335 1.0840
1.0840 1.0237 1.0237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.60615962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41736263
PAW double counting = 5755.54159118 -5694.10814187
entropy T*S EENTRO = 0.02392041
eigenvalues EBANDS = -562.17537468
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40829849 eV
energy without entropy = -90.43221889 energy(sigma->0) = -90.41627196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.5198651E-04 (-0.5622878E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0463309 magnetization
Broyden mixing:
rms(total) = 0.68806E-03 rms(broyden)= 0.68802E-03
rms(prec ) = 0.91598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9450
7.1655 3.8617 2.5216 2.2158 1.5689 1.3603 1.3603 1.0593 1.0593 1.1263
1.1263 1.0200 0.8923 0.8923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.59967505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41707942
PAW double counting = 5755.20137013 -5693.76778534
entropy T*S EENTRO = 0.02392508
eigenvalues EBANDS = -562.18176818
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40835047 eV
energy without entropy = -90.43227555 energy(sigma->0) = -90.41632550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 540
total energy-change (2. order) :-0.7255976E-04 (-0.3349199E-05)
number of electron 49.9999983 magnetization
augmentation part 2.0465879 magnetization
Broyden mixing:
rms(total) = 0.72231E-03 rms(broyden)= 0.72136E-03
rms(prec ) = 0.92695E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9421
7.4306 4.1520 2.5304 2.5304 1.6346 1.6346 1.0951 1.0951 1.0341 1.0341
1.1201 1.1201 0.9401 0.9401 0.8407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.57594427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41596898
PAW double counting = 5754.25845959 -5692.82442709
entropy T*S EENTRO = 0.02393283
eigenvalues EBANDS = -562.20491654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40842303 eV
energy without entropy = -90.43235586 energy(sigma->0) = -90.41640064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.2238220E-04 (-0.4264379E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0465400 magnetization
Broyden mixing:
rms(total) = 0.33476E-03 rms(broyden)= 0.33471E-03
rms(prec ) = 0.43236E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9624
7.6758 4.6642 2.7758 2.4514 1.9015 1.2016 1.2016 1.5006 1.0421 1.0421
1.1197 1.1197 0.9822 0.9822 0.8686 0.8686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.58472384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41659053
PAW double counting = 5754.63473866 -5693.20100693
entropy T*S EENTRO = 0.02392623
eigenvalues EBANDS = -562.19647354
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40844542 eV
energy without entropy = -90.43237165 energy(sigma->0) = -90.41642083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 440
total energy-change (2. order) :-0.1122279E-04 (-0.6626348E-06)
number of electron 49.9999983 magnetization
augmentation part 2.0464277 magnetization
Broyden mixing:
rms(total) = 0.20395E-03 rms(broyden)= 0.20338E-03
rms(prec ) = 0.25738E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
7.7274 4.8078 2.8759 2.4189 1.9305 1.0552 1.0552 1.4951 1.0348 1.0348
1.1428 1.1428 1.1100 1.1100 0.9068 0.9068 0.9392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.59028061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41695466
PAW double counting = 5754.87384595 -5693.44022476
entropy T*S EENTRO = 0.02392340
eigenvalues EBANDS = -562.19117875
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40845664 eV
energy without entropy = -90.43238004 energy(sigma->0) = -90.41643110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.4016395E-05 (-0.8276577E-07)
number of electron 49.9999983 magnetization
augmentation part 2.0464277 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 843.86335228
-Hartree energ DENC = -2814.58652882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41673770
PAW double counting = 5754.72288979 -5693.28914874
entropy T*S EENTRO = 0.02392591
eigenvalues EBANDS = -562.19483999
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40846065 eV
energy without entropy = -90.43238657 energy(sigma->0) = -90.41643596
--------------------------------------------------------------------------------------------------------
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 -79.6974 2 -79.6312 3 -79.6660 4 -79.6175 5 -93.0987
6 -93.0716 7 -92.9626 8 -92.7499 9 -39.6534 10 -39.6714
11 -39.5835 12 -39.6279 13 -39.5561 14 -39.5883 15 -39.7475
16 -39.6639 17 -39.6707 18 -43.9379
E-fermi : -5.7707 XC(G=0): -2.6721 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2004 2.00000
2 -23.9757 2.00000
3 -23.6377 2.00000
4 -23.3351 2.00000
5 -14.1454 2.00000
6 -13.4055 2.00000
7 -12.5823 2.00000
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9 -10.4702 2.00000
10 -9.7750 2.00000
11 -9.4610 2.00000
12 -9.1277 2.00000
13 -8.9917 2.00000
14 -8.7215 2.00000
15 -8.3414 2.00000
16 -8.0919 2.00000
17 -7.9079 2.00000
18 -7.6973 2.00000
19 -7.2250 2.00000
20 -6.8354 2.00000
21 -6.6804 2.00000
22 -6.4500 2.00002
23 -6.4041 2.00007
24 -6.0715 2.05497
25 -5.9165 1.93903
26 -0.1277 0.00000
27 0.1669 0.00000
28 0.5936 0.00000
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31 1.0840 0.00000
32 1.4931 0.00000
33 1.5888 0.00000
34 1.6420 0.00000
35 1.6857 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9761 2.00000
3 -23.6383 2.00000
4 -23.3354 2.00000
5 -14.1457 2.00000
6 -13.4057 2.00000
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9 -10.4692 2.00000
10 -9.7758 2.00000
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14 -8.7224 2.00000
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19 -7.2260 2.00000
20 -6.8366 2.00000
21 -6.6817 2.00000
22 -6.4512 2.00002
23 -6.4067 2.00007
24 -6.0647 2.05793
25 -5.9237 1.96107
26 -0.0076 0.00000
27 0.2668 0.00000
28 0.5232 0.00000
29 0.6332 0.00000
30 0.7632 0.00000
31 0.9317 0.00000
32 1.1860 0.00000
33 1.4904 0.00000
34 1.6635 0.00000
35 1.8174 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9762 2.00000
3 -23.6383 2.00000
4 -23.3354 2.00000
5 -14.1454 2.00000
6 -13.4057 2.00000
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9 -10.4680 2.00000
10 -9.7775 2.00000
11 -9.4637 2.00000
12 -9.1277 2.00000
13 -8.9903 2.00000
14 -8.7191 2.00000
15 -8.3425 2.00000
16 -8.0976 2.00000
17 -7.9104 2.00000
18 -7.6991 2.00000
19 -7.2257 2.00000
20 -6.8330 2.00000
21 -6.6810 2.00000
22 -6.4518 2.00002
23 -6.4031 2.00007
24 -6.0722 2.05463
25 -5.9127 1.92652
26 -0.1086 0.00000
27 0.2671 0.00000
28 0.5252 0.00000
29 0.6280 0.00000
30 0.8809 0.00000
31 1.0203 0.00000
32 1.1342 0.00000
33 1.5724 0.00000
34 1.5931 0.00000
35 1.7050 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9763 2.00000
3 -23.6382 2.00000
4 -23.3354 2.00000
5 -14.1457 2.00000
6 -13.4056 2.00000
7 -12.5830 2.00000
8 -11.6332 2.00000
9 -10.4703 2.00000
10 -9.7753 2.00000
11 -9.4617 2.00000
12 -9.1294 2.00000
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19 -7.2265 2.00000
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22 -6.4507 2.00002
23 -6.4052 2.00007
24 -6.0725 2.05448
25 -5.9171 1.94118
26 -0.1162 0.00000
27 0.2126 0.00000
28 0.5335 0.00000
29 0.6452 0.00000
30 0.8597 0.00000
31 1.0971 0.00000
32 1.3036 0.00000
33 1.4524 0.00000
34 1.5612 0.00000
35 1.6949 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9761 2.00000
3 -23.6383 2.00000
4 -23.3354 2.00000
5 -14.1454 2.00000
6 -13.4057 2.00000
7 -12.5834 2.00000
8 -11.6332 2.00000
9 -10.4667 2.00000
10 -9.7778 2.00000
11 -9.4655 2.00000
12 -9.1265 2.00000
13 -8.9896 2.00000
14 -8.7197 2.00000
15 -8.3426 2.00000
16 -8.0974 2.00000
17 -7.9106 2.00000
18 -7.6985 2.00000
19 -7.2260 2.00000
20 -6.8335 2.00000
21 -6.6811 2.00000
22 -6.4521 2.00002
23 -6.4053 2.00007
24 -6.0647 2.05794
25 -5.9193 1.94784
26 0.0114 0.00000
27 0.3256 0.00000
28 0.5056 0.00000
29 0.6822 0.00000
30 0.8013 0.00000
31 1.0301 0.00000
32 1.1753 0.00000
33 1.2701 0.00000
34 1.4498 0.00000
35 1.6572 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9762 2.00000
3 -23.6382 2.00000
4 -23.3354 2.00000
5 -14.1455 2.00000
6 -13.4055 2.00000
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9 -10.4678 2.00000
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12 -9.1289 2.00000
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14 -8.7194 2.00000
15 -8.3406 2.00000
16 -8.0985 2.00000
17 -7.9103 2.00000
18 -7.7004 2.00000
19 -7.2263 2.00000
20 -6.8315 2.00000
21 -6.6808 2.00000
22 -6.4517 2.00002
23 -6.4035 2.00007
24 -6.0726 2.05444
25 -5.9126 1.92640
26 -0.1141 0.00000
27 0.2716 0.00000
28 0.6390 0.00000
29 0.6602 0.00000
30 0.8572 0.00000
31 0.9829 0.00000
32 1.2739 0.00000
33 1.4119 0.00000
34 1.5109 0.00000
35 1.6786 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2009 2.00000
2 -23.9761 2.00000
3 -23.6383 2.00000
4 -23.3355 2.00000
5 -14.1458 2.00000
6 -13.4056 2.00000
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9 -10.4690 2.00000
10 -9.7757 2.00000
11 -9.4633 2.00000
12 -9.1279 2.00000
13 -8.9906 2.00000
14 -8.7229 2.00000
15 -8.3403 2.00000
16 -8.0931 2.00000
17 -7.9086 2.00000
18 -7.6984 2.00000
19 -7.2269 2.00000
20 -6.8349 2.00000
21 -6.6818 2.00000
22 -6.4512 2.00002
23 -6.4072 2.00006
24 -6.0647 2.05792
25 -5.9236 1.96085
26 -0.0178 0.00000
27 0.2636 0.00000
28 0.6260 0.00000
29 0.6618 0.00000
30 0.8039 0.00000
31 1.0599 0.00000
32 1.2099 0.00000
33 1.3007 0.00000
34 1.4742 0.00000
35 1.6920 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2005 2.00000
2 -23.9758 2.00000
3 -23.6378 2.00000
4 -23.3351 2.00000
5 -14.1454 2.00000
6 -13.4053 2.00000
7 -12.5833 2.00000
8 -11.6326 2.00000
9 -10.4662 2.00000
10 -9.7774 2.00000
11 -9.4652 2.00000
12 -9.1272 2.00000
13 -8.9883 2.00000
14 -8.7197 2.00000
15 -8.3404 2.00000
16 -8.0978 2.00000
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18 -7.6993 2.00000
19 -7.2260 2.00000
20 -6.8317 2.00000
21 -6.6804 2.00000
22 -6.4515 2.00002
23 -6.4053 2.00007
24 -6.0641 2.05817
25 -5.9186 1.94595
26 -0.0016 0.00000
27 0.3005 0.00000
28 0.5579 0.00000
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31 1.0976 0.00000
32 1.1860 0.00000
33 1.3123 0.00000
34 1.4057 0.00000
35 1.6686 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.683 -16.766 -0.029 -0.019 0.001 0.037 0.024 -0.001
-16.766 20.573 0.038 0.024 -0.001 -0.047 -0.031 0.001
-0.029 0.038 -10.247 0.023 -0.047 12.657 -0.030 0.063
-0.019 0.024 0.023 -10.258 0.066 -0.030 12.672 -0.088
0.001 -0.001 -0.047 0.066 -10.340 0.063 -0.088 12.782
0.037 -0.047 12.657 -0.030 0.063 -15.554 0.041 -0.085
0.024 -0.031 -0.030 12.672 -0.088 0.041 -15.573 0.118
-0.001 0.001 0.063 -0.088 12.782 -0.085 0.118 -15.721
total augmentation occupancy for first ion, spin component: 1
3.027 0.582 0.102 0.065 -0.003 0.041 0.026 -0.001
0.582 0.140 0.095 0.062 -0.003 0.018 0.012 -0.001
0.102 0.095 2.275 -0.044 0.098 0.280 -0.030 0.065
0.065 0.062 -0.044 2.306 -0.136 -0.030 0.297 -0.091
-0.003 -0.003 0.098 -0.136 2.462 0.065 -0.091 0.406
0.041 0.018 0.280 -0.030 0.065 0.039 -0.009 0.019
0.026 0.012 -0.030 0.297 -0.091 -0.009 0.044 -0.026
-0.001 -0.001 0.065 -0.091 0.406 0.019 -0.026 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 -53.75357 892.36998 5.24482 37.40446 -92.88808 -599.52689
Hartree 719.51400 1350.18094 744.88946 10.28887 -50.41371 -444.02576
E(xc) -204.42576 -203.63410 -204.18396 0.08738 -0.10272 -0.24085
Local -1256.80900 -2803.52290 -1323.79001 -44.23283 138.86575 1037.94414
n-local 16.27612 15.65576 17.15896 0.15323 -0.23289 0.17791
augment 8.02001 7.07485 6.78187 -0.18097 0.21690 -0.02012
Kinetic 760.72381 731.72805 743.19327 -3.75749 4.74968 5.93866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9213390 -2.6143612 -3.1725326 -0.2373566 0.1949323 0.2470825
in kB -4.6805031 -4.1886703 -5.0829598 -0.3802874 0.3123162 0.3958699
external PRESSURE = -4.6507111 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
-----------------------------------------------------------------------------------------------
-.305E+02 0.155E+03 0.606E+02 0.309E+02 -.167E+03 -.685E+02 -.357E+00 0.120E+02 0.787E+01 -.936E-04 -.486E-03 -.240E-03
-.263E+02 -.440E+02 0.125E+03 0.128E+02 0.406E+02 -.137E+03 0.135E+02 0.342E+01 0.116E+02 -.413E-03 -.362E-04 -.384E-03
0.437E+02 0.719E+02 -.141E+03 -.372E+02 -.766E+02 0.154E+03 -.643E+01 0.481E+01 -.126E+02 -.306E-03 -.151E-03 0.993E-04
0.137E+02 -.184E+03 -.214E+02 0.997E+01 0.208E+03 0.392E+02 -.237E+02 -.235E+02 -.179E+02 -.431E-03 0.692E-04 -.125E-03
0.942E+02 0.146E+03 0.140E+01 -.966E+02 -.148E+03 -.156E+01 0.244E+01 0.257E+01 0.896E-01 -.881E-05 -.209E-04 0.237E-04
-.155E+03 0.672E+02 0.254E+02 0.159E+03 -.681E+02 -.255E+02 -.382E+01 0.896E+00 0.355E-01 -.208E-03 0.679E-04 -.161E-03
0.933E+02 -.421E+02 -.138E+03 -.950E+02 0.437E+02 0.140E+03 0.175E+01 -.154E+01 -.260E+01 -.166E-03 -.292E-03 0.101E-03
-.474E+02 -.142E+03 0.413E+02 0.478E+02 0.145E+03 -.411E+02 -.317E+00 -.325E+01 -.260E+00 -.177E-03 -.229E-03 -.579E-04
0.293E+01 0.449E+02 -.230E+02 -.255E+01 -.477E+02 0.246E+02 -.386E+00 0.277E+01 -.160E+01 -.559E-04 -.717E-04 -.174E-05
0.433E+02 0.171E+02 0.273E+02 -.459E+02 -.172E+02 -.293E+02 0.248E+01 0.104E+00 0.194E+01 -.493E-04 -.321E-04 -.278E-05
-.300E+02 0.283E+02 0.351E+02 0.313E+02 -.300E+02 -.375E+02 -.130E+01 0.168E+01 0.241E+01 0.222E-04 -.617E-04 -.566E-05
-.429E+02 0.284E+01 -.289E+02 0.449E+02 -.243E+01 0.313E+02 -.201E+01 -.397E+00 -.238E+01 0.485E-04 -.235E-04 -.433E-05
0.480E+02 -.307E+01 -.174E+02 -.512E+02 0.293E+01 0.177E+02 0.312E+01 0.175E+00 -.376E+00 -.407E-04 -.159E-04 0.155E-04
-.964E+01 -.143E+02 -.470E+02 0.112E+02 0.151E+02 0.498E+02 -.149E+01 -.820E+00 -.278E+01 -.293E-04 0.160E-04 0.491E-04
0.246E+02 -.302E+02 0.166E+02 -.275E+02 0.316E+02 -.169E+02 0.279E+01 -.133E+01 0.313E+00 -.392E-04 0.479E-04 0.409E-05
-.247E+02 -.204E+02 0.320E+02 0.264E+02 0.211E+02 -.343E+02 -.172E+01 -.765E+00 0.243E+01 -.313E-05 0.383E-04 -.233E-04
-.257E+02 -.261E+02 -.243E+02 0.270E+02 0.271E+02 0.269E+02 -.130E+01 -.950E+00 -.265E+01 -.274E-04 0.420E-04 -.588E-05
0.430E+02 -.214E+02 0.849E+02 -.457E+02 0.217E+02 -.926E+02 0.270E+01 -.225E+00 0.779E+01 -.101E-03 0.235E-04 -.198E-03
-----------------------------------------------------------------------------------------------
0.140E+02 0.431E+01 0.871E+01 0.497E-13 -.426E-13 0.711E-13 -.140E+02 -.430E+01 -.869E+01 -.208E-02 -.111E-02 -.916E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57587 2.64452 4.84258 -0.006663 -0.012016 -0.003453
5.42803 4.92767 3.71216 0.028962 0.061931 -0.010170
3.04207 3.60443 6.85907 -0.006952 0.105903 0.141398
2.97750 6.27970 6.29344 -0.068502 -0.062299 -0.027232
3.24418 2.41039 5.76630 0.040032 -0.084496 -0.075628
5.88252 3.47328 4.31221 0.028523 -0.002876 -0.046431
2.50932 5.08437 7.34268 0.107019 0.075085 -0.116176
5.65716 6.56246 3.68494 0.018412 -0.079908 0.002023
3.41891 1.13461 6.50278 -0.006408 -0.040574 0.027106
2.06867 2.36763 4.85481 -0.053009 -0.011610 -0.036209
6.48791 2.69384 3.20424 0.017189 -0.058159 -0.000068
6.83632 3.66758 5.44146 0.003155 0.019486 0.014918
1.03167 5.00275 7.50576 -0.042171 0.028854 -0.085072
3.18075 5.44834 8.60764 0.045000 -0.024600 0.088394
4.31693 7.19057 3.54020 -0.063460 0.083620 -0.013075
6.50289 6.93421 2.50468 -0.040559 -0.028146 0.107808
6.29946 7.01890 4.95387 0.022857 0.015547 -0.057241
2.64071 6.27993 5.38177 -0.023427 0.014258 0.089109
-----------------------------------------------------------------------------------
total drift: -0.011628 0.012443 0.018260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4084606542 eV
energy without entropy= -90.4323865669 energy(sigma->0) = -90.41643596
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.233 2.984 0.004 4.221
2 1.234 2.975 0.005 4.214
3 1.234 2.982 0.004 4.220
4 1.245 2.943 0.010 4.198
5 0.670 0.962 0.316 1.947
6 0.670 0.961 0.313 1.943
7 0.675 0.960 0.299 1.933
8 0.687 0.975 0.202 1.864
9 0.152 0.001 0.000 0.153
10 0.152 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 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.152
16 0.150 0.001 0.000 0.151
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 163.081
User time (sec): 162.285
System time (sec): 0.796
Elapsed time (sec): 163.228
Maximum memory used (kb): 895644.
Average memory used (kb): N/A
Minor page faults: 165350
Major page faults: 0
Voluntary context switches: 4051