iterations/neb0_image07_iter191_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 05:24:09
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 0.472 0.236 0.495- 5 1.64 6 1.64
2 0.598 0.463 0.421- 8 1.64 6 1.64
3 0.305 0.348 0.680- 5 1.65 7 1.65
4 0.353 0.545 0.505- 7 1.65 8 1.65
5 0.333 0.220 0.580- 9 1.48 10 1.49 1 1.64 3 1.65
6 0.615 0.303 0.451- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65
8 0.496 0.590 0.436- 16 1.48 17 1.49 2 1.64 4 1.65
9 0.346 0.100 0.665- 5 1.48
10 0.222 0.211 0.481- 5 1.49
11 0.663 0.236 0.327- 6 1.49
12 0.712 0.287 0.562- 6 1.49
13 0.148 0.549 0.654- 7 1.49
14 0.368 0.582 0.760- 7 1.49
15 0.345 0.909 0.499- 18 0.75
16 0.467 0.641 0.300- 8 1.48
17 0.558 0.692 0.525- 8 1.49
18 0.316 0.851 0.536- 15 0.75
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)
0.472398380 0.236048640 0.495469970
0.597985460 0.463008970 0.420785170
0.305380350 0.348075050 0.679793760
0.353066360 0.544583440 0.504823320
0.333042970 0.220045890 0.579728070
0.615458930 0.302584400 0.450889250
0.290973670 0.510466820 0.653868060
0.495934870 0.590384470 0.436074120
0.345551090 0.099506940 0.665047580
0.221767480 0.211052620 0.481237520
0.663255320 0.236009860 0.326991960
0.712331530 0.286910770 0.562402870
0.147574320 0.549484600 0.654236040
0.368214190 0.581918230 0.759570850
0.345249900 0.908953600 0.499201140
0.467495720 0.641096970 0.299810140
0.558087840 0.691846540 0.525114240
0.316317580 0.850540000 0.536013760
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)
0.47239838 0.23604864 0.49546997
0.59798546 0.46300897 0.42078517
0.30538035 0.34807505 0.67979376
0.35306636 0.54458344 0.50482332
0.33304297 0.22004589 0.57972807
0.61545893 0.30258440 0.45088925
0.29097367 0.51046682 0.65386806
0.49593487 0.59038447 0.43607412
0.34555109 0.09950694 0.66504758
0.22176748 0.21105262 0.48123752
0.66325532 0.23600986 0.32699196
0.71233153 0.28691077 0.56240287
0.14757432 0.54948460 0.65423604
0.36821419 0.58191823 0.75957085
0.34524990 0.90895360 0.49920114
0.46749572 0.64109697 0.29981014
0.55808784 0.69184654 0.52511424
0.31631758 0.85054000 0.53601376
position of ions in cartesian coordinates (Angst):
4.72398380 2.36048640 4.95469970
5.97985460 4.63008970 4.20785170
3.05380350 3.48075050 6.79793760
3.53066360 5.44583440 5.04823320
3.33042970 2.20045890 5.79728070
6.15458930 3.02584400 4.50889250
2.90973670 5.10466820 6.53868060
4.95934870 5.90384470 4.36074120
3.45551090 0.99506940 6.65047580
2.21767480 2.11052620 4.81237520
6.63255320 2.36009860 3.26991960
7.12331530 2.86910770 5.62402870
1.47574320 5.49484600 6.54236040
3.68214190 5.81918230 7.59570850
3.45249900 9.08953600 4.99201140
4.67495720 6.41096970 2.99810140
5.58087840 6.91846540 5.25114240
3.16317580 8.50540000 5.36013760
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1339
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) : 0.3716678E+03 (-0.1432580E+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 = 1109.41583077
-Hartree energ DENC = -2900.24227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19512529
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00078320
eigenvalues EBANDS = -270.42643296
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.66784807 eV
energy without entropy = 371.66706487 energy(sigma->0) = 371.66758700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3682566E+03 (-0.3556986E+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 = 1109.41583077
-Hartree energ DENC = -2900.24227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19512529
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00891947
eigenvalues EBANDS = -638.69114905
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.41126826 eV
energy without entropy = 3.40234878 energy(sigma->0) = 3.40829510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9990247E+02 (-0.9958122E+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 = 1109.41583077
-Hartree energ DENC = -2900.24227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19512529
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01561266
eigenvalues EBANDS = -738.60031485
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.49120435 eV
energy without entropy = -96.50681702 energy(sigma->0) = -96.49640857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4616227E+01 (-0.4603890E+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 = 1109.41583077
-Hartree energ DENC = -2900.24227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19512529
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02003175
eigenvalues EBANDS = -743.22096118
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.10743160 eV
energy without entropy = -101.12746335 energy(sigma->0) = -101.11410885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9345921E-01 (-0.9340397E-01)
number of electron 49.9999935 magnetization
augmentation part 2.6925556 magnetization
Broyden mixing:
rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01
rms(prec ) = 0.27703E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -2900.24227622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.19512529
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01970482
eigenvalues EBANDS = -743.31409347
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20089081 eV
energy without entropy = -101.22059563 energy(sigma->0) = -101.20745908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8621787E+01 (-0.3059321E+01)
number of electron 49.9999947 magnetization
augmentation part 2.1266713 magnetization
Broyden mixing:
rms(total) = 0.11897E+01 rms(broyden)= 0.11894E+01
rms(prec ) = 0.13218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3001.75496431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.00375504
PAW double counting = 3157.72796115 -3096.10921225
entropy T*S EENTRO = 0.02152646
eigenvalues EBANDS = -638.51915212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57910404 eV
energy without entropy = -92.60063050 energy(sigma->0) = -92.58627953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8564496E+00 (-0.1743618E+00)
number of electron 49.9999948 magnetization
augmentation part 2.0396607 magnetization
Broyden mixing:
rms(total) = 0.47923E+00 rms(broyden)= 0.47917E+00
rms(prec ) = 0.58273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2775
1.1152 1.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3028.47766481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18625661
PAW double counting = 4881.62876797 -4820.13685015
entropy T*S EENTRO = 0.01886915
eigenvalues EBANDS = -612.99301515
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72265442 eV
energy without entropy = -91.74152357 energy(sigma->0) = -91.72894414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3719426E+00 (-0.5279516E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0592737 magnetization
Broyden mixing:
rms(total) = 0.16352E+00 rms(broyden)= 0.16351E+00
rms(prec ) = 0.22249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2000 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3043.99119546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.46876556
PAW double counting = 5647.39975854 -5585.91842891
entropy T*S EENTRO = 0.01624330
eigenvalues EBANDS = -598.37683683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.35071182 eV
energy without entropy = -91.36695513 energy(sigma->0) = -91.35612626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8202468E-01 (-0.1314807E-01)
number of electron 49.9999947 magnetization
augmentation part 2.0613773 magnetization
Broyden mixing:
rms(total) = 0.41953E-01 rms(broyden)= 0.41932E-01
rms(prec ) = 0.84779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5758
2.4343 1.0985 1.0985 1.6719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3059.79429003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.47041164
PAW double counting = 5951.89086609 -5890.46406054
entropy T*S EENTRO = 0.01568281
eigenvalues EBANDS = -583.43827908
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26868715 eV
energy without entropy = -91.28436996 energy(sigma->0) = -91.27391475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8496491E-02 (-0.4203909E-02)
number of electron 49.9999948 magnetization
augmentation part 2.0512053 magnetization
Broyden mixing:
rms(total) = 0.29305E-01 rms(broyden)= 0.29295E-01
rms(prec ) = 0.52528E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6572
2.4963 2.4963 0.9592 1.1673 1.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3069.50215852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84743345
PAW double counting = 5966.28503676 -5904.87145076
entropy T*S EENTRO = 0.01617393
eigenvalues EBANDS = -574.08620748
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26019065 eV
energy without entropy = -91.27636459 energy(sigma->0) = -91.26558197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4335159E-02 (-0.1200296E-02)
number of electron 49.9999947 magnetization
augmentation part 2.0579502 magnetization
Broyden mixing:
rms(total) = 0.14130E-01 rms(broyden)= 0.14122E-01
rms(prec ) = 0.29554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6278
2.7525 2.0273 1.6820 0.9639 1.1706 1.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3071.02226292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76616025
PAW double counting = 5886.81851583 -5825.35905426
entropy T*S EENTRO = 0.01638007
eigenvalues EBANDS = -572.53524676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26452581 eV
energy without entropy = -91.28090589 energy(sigma->0) = -91.26998584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2809145E-02 (-0.2401145E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0575777 magnetization
Broyden mixing:
rms(total) = 0.94526E-02 rms(broyden)= 0.94520E-02
rms(prec ) = 0.18789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8084
3.7242 2.5570 2.0778 1.1573 1.1573 0.9646 1.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3073.82549872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86477457
PAW double counting = 5907.47402084 -5846.01448903
entropy T*S EENTRO = 0.01625557
eigenvalues EBANDS = -569.83338017
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26733496 eV
energy without entropy = -91.28359053 energy(sigma->0) = -91.27275348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3999768E-02 (-0.1730950E-03)
number of electron 49.9999947 magnetization
augmentation part 2.0560428 magnetization
Broyden mixing:
rms(total) = 0.51051E-02 rms(broyden)= 0.51024E-02
rms(prec ) = 0.93859E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7313
3.7863 2.4538 2.1657 0.9403 1.1203 1.1203 1.1319 1.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3075.69015384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88125002
PAW double counting = 5903.62055245 -5842.15788823
entropy T*S EENTRO = 0.01624532
eigenvalues EBANDS = -567.99232242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27133473 eV
energy without entropy = -91.28758005 energy(sigma->0) = -91.27674983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2630253E-02 (-0.5434701E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0568897 magnetization
Broyden mixing:
rms(total) = 0.33805E-02 rms(broyden)= 0.33788E-02
rms(prec ) = 0.62595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
5.1998 2.4975 2.4975 1.1345 1.1345 0.9098 1.2586 1.2586 1.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3075.95624997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87756818
PAW double counting = 5905.37210203 -5843.90941391
entropy T*S EENTRO = 0.01646728
eigenvalues EBANDS = -567.72542055
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27396498 eV
energy without entropy = -91.29043226 energy(sigma->0) = -91.27945407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2105068E-02 (-0.3969815E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0558405 magnetization
Broyden mixing:
rms(total) = 0.32212E-02 rms(broyden)= 0.32195E-02
rms(prec ) = 0.47447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8829
5.8269 2.7315 2.1828 1.9625 1.1329 1.1329 0.9441 0.9441 0.9854 0.9854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.41384337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88801584
PAW double counting = 5911.39983367 -5849.94130946
entropy T*S EENTRO = 0.01649647
eigenvalues EBANDS = -567.27624517
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27607005 eV
energy without entropy = -91.29256652 energy(sigma->0) = -91.28156887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.8705491E-03 (-0.1395747E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0560839 magnetization
Broyden mixing:
rms(total) = 0.11285E-02 rms(broyden)= 0.11273E-02
rms(prec ) = 0.22146E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0010
6.7916 3.1190 2.5473 1.8992 1.2852 0.9502 1.0088 1.1692 1.1692 1.0358
1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.33289635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87833130
PAW double counting = 5907.85605429 -5846.39597761
entropy T*S EENTRO = 0.01640261
eigenvalues EBANDS = -567.34983679
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27694060 eV
energy without entropy = -91.29334321 energy(sigma->0) = -91.28240813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 722
total energy-change (2. order) :-0.8195563E-03 (-0.1151657E-04)
number of electron 49.9999947 magnetization
augmentation part 2.0561107 magnetization
Broyden mixing:
rms(total) = 0.15328E-02 rms(broyden)= 0.15323E-02
rms(prec ) = 0.20131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9757
6.9947 3.3518 2.5136 2.1739 1.5198 1.0099 1.0099 1.1520 1.1520 0.9588
0.9588 0.9131
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.32013388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87725582
PAW double counting = 5908.30772443 -5846.84721084
entropy T*S EENTRO = 0.01636573
eigenvalues EBANDS = -567.36274339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27776015 eV
energy without entropy = -91.29412588 energy(sigma->0) = -91.28321540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.1847020E-03 (-0.1876704E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0562594 magnetization
Broyden mixing:
rms(total) = 0.92800E-03 rms(broyden)= 0.92784E-03
rms(prec ) = 0.12053E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9681
7.1920 3.5046 2.4215 2.4215 1.1341 1.1341 1.1606 1.1606 1.2394 1.2394
1.1635 0.9073 0.9073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.27594973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87408116
PAW double counting = 5906.39185098 -5844.93066898
entropy T*S EENTRO = 0.01640954
eigenvalues EBANDS = -567.40464979
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27794486 eV
energy without entropy = -91.29435440 energy(sigma->0) = -91.28341470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.1213372E-03 (-0.4635954E-05)
number of electron 49.9999947 magnetization
augmentation part 2.0562519 magnetization
Broyden mixing:
rms(total) = 0.95269E-03 rms(broyden)= 0.95171E-03
rms(prec ) = 0.12302E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9867
7.4086 4.1204 2.4600 2.4600 1.8695 1.1505 1.1505 1.1483 1.1483 1.0832
1.0832 0.9174 0.9070 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.26494065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87360786
PAW double counting = 5906.42832809 -5844.96712194
entropy T*S EENTRO = 0.01644110
eigenvalues EBANDS = -567.41536262
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27806619 eV
energy without entropy = -91.29450729 energy(sigma->0) = -91.28354656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3961626E-04 (-0.9264516E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0561480 magnetization
Broyden mixing:
rms(total) = 0.30458E-03 rms(broyden)= 0.30430E-03
rms(prec ) = 0.41165E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9957
7.7370 4.5190 2.7466 2.4876 1.9497 1.0411 1.0411 1.1657 1.1657 1.0802
1.0802 0.9459 0.9459 1.0150 1.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.27824738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87488136
PAW double counting = 5906.93946067 -5845.47840302
entropy T*S EENTRO = 0.01640525
eigenvalues EBANDS = -567.40318466
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27810581 eV
energy without entropy = -91.29451106 energy(sigma->0) = -91.28357423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 425
total energy-change (2. order) :-0.2495070E-04 (-0.4935344E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0560981 magnetization
Broyden mixing:
rms(total) = 0.17182E-03 rms(broyden)= 0.17160E-03
rms(prec ) = 0.23890E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0111
7.9018 4.7428 2.8204 2.5984 1.8937 1.8937 1.0993 1.0993 1.1021 1.1021
1.1250 1.1250 0.9336 0.9336 0.9036 0.9036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.28150879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87524385
PAW double counting = 5906.94142350 -5845.48047370
entropy T*S EENTRO = 0.01641449
eigenvalues EBANDS = -567.40021208
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27813076 eV
energy without entropy = -91.29454525 energy(sigma->0) = -91.28360226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1515776E-04 (-0.2252379E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0560908 magnetization
Broyden mixing:
rms(total) = 0.12311E-03 rms(broyden)= 0.12301E-03
rms(prec ) = 0.15879E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9961
7.9950 4.9204 2.9610 2.6335 2.2585 2.0242 1.0678 1.0678 1.1407 1.1407
1.0198 1.0198 1.0286 1.0286 0.9355 0.9355 0.7560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.28171087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87529080
PAW double counting = 5906.91396361 -5845.45308858
entropy T*S EENTRO = 0.01641080
eigenvalues EBANDS = -567.39999365
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27814592 eV
energy without entropy = -91.29455671 energy(sigma->0) = -91.28361618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2133068E-05 (-0.1005057E-06)
number of electron 49.9999947 magnetization
augmentation part 2.0560908 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1109.41583077
-Hartree energ DENC = -3076.28062887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87522117
PAW double counting = 5906.89035051 -5845.42946970
entropy T*S EENTRO = 0.01640479
eigenvalues EBANDS = -567.40100792
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27814805 eV
energy without entropy = -91.29455284 energy(sigma->0) = -91.28361631
--------------------------------------------------------------------------------------------------------
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 -79.7271 2 -79.7182 3 -79.6637 4 -79.7582 5 -93.0964
6 -93.1550 7 -93.1911 8 -93.1466 9 -39.6498 10 -39.6231
11 -39.7128 12 -39.6452 13 -39.7710 14 -39.7681 15 -40.5842
16 -39.7371 17 -39.6920 18 -40.5798
E-fermi : -5.7243 XC(G=0): -2.5770 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3648 2.00000
2 -23.8279 2.00000
3 -23.7817 2.00000
4 -23.2587 2.00000
5 -14.2304 2.00000
6 -13.1099 2.00000
7 -12.9483 2.00000
8 -11.0241 2.00000
9 -10.3868 2.00000
10 -9.6332 2.00000
11 -9.3848 2.00000
12 -9.3198 2.00000
13 -9.2086 2.00000
14 -9.0536 2.00000
15 -8.7420 2.00000
16 -8.6512 2.00000
17 -8.1241 2.00000
18 -7.6918 2.00000
19 -7.5089 2.00000
20 -7.2262 2.00000
21 -7.0125 2.00000
22 -6.9058 2.00000
23 -6.2847 2.00054
24 -6.1258 2.01561
25 -5.8814 1.97233
26 0.1949 0.00000
27 0.3579 0.00000
28 0.5681 0.00000
29 0.5839 0.00000
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31 1.1722 0.00000
32 1.3878 0.00000
33 1.5180 0.00000
34 1.5572 0.00000
35 1.7633 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3652 2.00000
2 -23.8284 2.00000
3 -23.7821 2.00000
4 -23.2593 2.00000
5 -14.2306 2.00000
6 -13.1104 2.00000
7 -12.9487 2.00000
8 -11.0246 2.00000
9 -10.3855 2.00000
10 -9.6345 2.00000
11 -9.3846 2.00000
12 -9.3213 2.00000
13 -9.2102 2.00000
14 -9.0536 2.00000
15 -8.7412 2.00000
16 -8.6523 2.00000
17 -8.1244 2.00000
18 -7.6931 2.00000
19 -7.5102 2.00000
20 -7.2262 2.00000
21 -7.0136 2.00000
22 -6.9065 2.00000
23 -6.2845 2.00054
24 -6.1254 2.01571
25 -5.8868 1.98623
26 0.3059 0.00000
27 0.3439 0.00000
28 0.4996 0.00000
29 0.7019 0.00000
30 0.7845 0.00000
31 0.9714 0.00000
32 1.2977 0.00000
33 1.4986 0.00000
34 1.5585 0.00000
35 1.7270 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3651 2.00000
2 -23.8284 2.00000
3 -23.7823 2.00000
4 -23.2593 2.00000
5 -14.2299 2.00000
6 -13.1119 2.00000
7 -12.9499 2.00000
8 -11.0242 2.00000
9 -10.3192 2.00000
10 -9.6906 2.00000
11 -9.5135 2.00000
12 -9.3534 2.00000
13 -9.2396 2.00000
14 -8.8446 2.00000
15 -8.7359 2.00000
16 -8.6476 2.00000
17 -8.1541 2.00000
18 -7.6919 2.00000
19 -7.5083 2.00000
20 -7.2217 2.00000
21 -7.0248 2.00000
22 -6.9129 2.00000
23 -6.2811 2.00059
24 -6.1255 2.01569
25 -5.8841 1.97964
26 0.2660 0.00000
27 0.2992 0.00000
28 0.5025 0.00000
29 0.5697 0.00000
30 0.9491 0.00000
31 0.9935 0.00000
32 1.3451 0.00000
33 1.5879 0.00000
34 1.7249 0.00000
35 1.8131 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3651 2.00000
2 -23.8284 2.00000
3 -23.7821 2.00000
4 -23.2594 2.00000
5 -14.2306 2.00000
6 -13.1103 2.00000
7 -12.9486 2.00000
8 -11.0247 2.00000
9 -10.3868 2.00000
10 -9.6338 2.00000
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12 -9.3204 2.00000
13 -9.2091 2.00000
14 -9.0543 2.00000
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17 -8.1248 2.00000
18 -7.6926 2.00000
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20 -7.2272 2.00000
21 -7.0118 2.00000
22 -6.9067 2.00000
23 -6.2870 2.00051
24 -6.1258 2.01560
25 -5.8829 1.97645
26 0.2404 0.00000
27 0.4648 0.00000
28 0.5278 0.00000
29 0.6887 0.00000
30 0.7030 0.00000
31 0.8009 0.00000
32 1.3548 0.00000
33 1.4587 0.00000
34 1.7129 0.00000
35 1.7648 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3651 2.00000
2 -23.8285 2.00000
3 -23.7821 2.00000
4 -23.2593 2.00000
5 -14.2299 2.00000
6 -13.1121 2.00000
7 -12.9498 2.00000
8 -11.0241 2.00000
9 -10.3175 2.00000
10 -9.6907 2.00000
11 -9.5140 2.00000
12 -9.3542 2.00000
13 -9.2410 2.00000
14 -8.8436 2.00000
15 -8.7349 2.00000
16 -8.6483 2.00000
17 -8.1537 2.00000
18 -7.6921 2.00000
19 -7.5088 2.00000
20 -7.2209 2.00000
21 -7.0253 2.00000
22 -6.9126 2.00000
23 -6.2802 2.00061
24 -6.1247 2.01590
25 -5.8889 1.99132
26 0.2947 0.00000
27 0.3585 0.00000
28 0.4870 0.00000
29 0.6692 0.00000
30 0.9427 0.00000
31 1.0439 0.00000
32 1.4046 0.00000
33 1.4224 0.00000
34 1.5300 0.00000
35 1.6571 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3651 2.00000
2 -23.8283 2.00000
3 -23.7822 2.00000
4 -23.2593 2.00000
5 -14.2299 2.00000
6 -13.1119 2.00000
7 -12.9499 2.00000
8 -11.0240 2.00000
9 -10.3188 2.00000
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11 -9.5137 2.00000
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13 -9.2399 2.00000
14 -8.8446 2.00000
15 -8.7360 2.00000
16 -8.6471 2.00000
17 -8.1544 2.00000
18 -7.6920 2.00000
19 -7.5084 2.00000
20 -7.2217 2.00000
21 -7.0236 2.00000
22 -6.9127 2.00000
23 -6.2826 2.00057
24 -6.1248 2.01586
25 -5.8849 1.98159
26 0.2180 0.00000
27 0.3502 0.00000
28 0.5770 0.00000
29 0.6407 0.00000
30 0.9221 0.00000
31 1.1192 0.00000
32 1.2701 0.00000
33 1.4383 0.00000
34 1.4988 0.00000
35 1.7536 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3651 2.00000
2 -23.8284 2.00000
3 -23.7820 2.00000
4 -23.2593 2.00000
5 -14.2306 2.00000
6 -13.1103 2.00000
7 -12.9486 2.00000
8 -11.0246 2.00000
9 -10.3852 2.00000
10 -9.6347 2.00000
11 -9.3846 2.00000
12 -9.3214 2.00000
13 -9.2103 2.00000
14 -9.0539 2.00000
15 -8.7411 2.00000
16 -8.6516 2.00000
17 -8.1248 2.00000
18 -7.6927 2.00000
19 -7.5103 2.00000
20 -7.2262 2.00000
21 -7.0124 2.00000
22 -6.9064 2.00000
23 -6.2859 2.00052
24 -6.1245 2.01593
25 -5.8880 1.98925
26 0.2699 0.00000
27 0.4318 0.00000
28 0.5019 0.00000
29 0.7198 0.00000
30 0.9289 0.00000
31 0.9690 0.00000
32 1.1987 0.00000
33 1.3599 0.00000
34 1.6554 0.00000
35 1.6873 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3647 2.00000
2 -23.8280 2.00000
3 -23.7818 2.00000
4 -23.2589 2.00000
5 -14.2298 2.00000
6 -13.1118 2.00000
7 -12.9496 2.00000
8 -11.0236 2.00000
9 -10.3171 2.00000
10 -9.6904 2.00000
11 -9.5138 2.00000
12 -9.3537 2.00000
13 -9.2411 2.00000
14 -8.8431 2.00000
15 -8.7346 2.00000
16 -8.6473 2.00000
17 -8.1538 2.00000
18 -7.6915 2.00000
19 -7.5083 2.00000
20 -7.2201 2.00000
21 -7.0235 2.00000
22 -6.9118 2.00000
23 -6.2811 2.00059
24 -6.1233 2.01627
25 -5.8892 1.99214
26 0.2338 0.00000
27 0.3911 0.00000
28 0.5367 0.00000
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30 1.0825 0.00000
31 1.1851 0.00000
32 1.3818 0.00000
33 1.4324 0.00000
34 1.5166 0.00000
35 1.6674 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
13.689 -16.773 -0.025 -0.019 -0.002 0.031 0.024 0.002
-16.773 20.582 0.031 0.025 0.002 -0.040 -0.031 -0.003
-0.025 0.031 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.019 0.025 0.013 -10.255 0.063 -0.017 12.669 -0.084
-0.002 0.002 -0.040 0.063 -10.362 0.053 -0.084 12.811
0.031 -0.040 12.655 -0.017 0.053 -15.550 0.023 -0.071
0.024 -0.031 -0.017 12.669 -0.084 0.023 -15.569 0.113
0.002 -0.003 0.053 -0.084 12.811 -0.071 0.113 -15.761
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.087 0.068 0.003 0.035 0.027 0.002
0.584 0.140 0.080 0.062 0.005 0.016 0.012 0.001
0.087 0.080 2.255 -0.033 0.080 0.269 -0.019 0.054
0.068 0.062 -0.033 2.293 -0.123 -0.019 0.286 -0.086
0.003 0.005 0.080 -0.123 2.499 0.054 -0.086 0.430
0.035 0.016 0.269 -0.019 0.054 0.036 -0.006 0.015
0.027 0.012 -0.019 0.286 -0.086 -0.006 0.042 -0.024
0.002 0.001 0.054 -0.086 0.430 0.015 -0.024 0.083
------------------------ 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 337.56381 1123.85850 -352.00862 -64.94586 -132.48001 -708.33797
Hartree 990.46673 1603.17686 482.63672 -48.95069 -88.07657 -459.02286
E(xc) -204.51611 -204.12560 -204.90511 0.06433 -0.17386 -0.63273
Local -1902.79559 -3288.44698 -720.74239 115.73534 214.13045 1143.33107
n-local 14.90495 14.85234 15.76954 -1.22105 0.91682 0.80119
augment 7.40468 7.01566 7.86781 0.09018 0.07345 0.76869
Kinetic 746.73009 734.46317 760.84053 -0.77914 5.48999 23.10342
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7083751 -1.6729885 -3.0084551 -0.0068903 -0.1197179 0.0108040
in kB -4.3392972 -2.6804243 -4.8200785 -0.0110395 -0.1918094 0.0173099
external PRESSURE = -3.9466000 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
-----------------------------------------------------------------------------------------------
-.357E+02 0.174E+03 0.599E+02 0.350E+02 -.184E+03 -.678E+02 0.813E+00 0.100E+02 0.783E+01 0.152E-03 -.150E-03 -.778E-04
-.188E+03 -.685E+02 0.108E+03 0.205E+03 0.747E+02 -.117E+03 -.164E+02 -.627E+01 0.895E+01 0.192E-03 0.156E-03 -.148E-03
0.995E+02 0.599E+02 -.212E+03 -.102E+03 -.666E+02 0.236E+03 0.225E+01 0.684E+01 -.237E+02 -.393E-03 0.147E-03 0.656E-04
0.127E+03 -.120E+03 0.812E+02 -.143E+03 0.118E+03 -.966E+02 0.155E+02 0.209E+01 0.154E+02 -.164E-03 0.259E-03 -.140E-03
0.103E+03 0.151E+03 -.144E+02 -.105E+03 -.153E+03 0.144E+02 0.226E+01 0.261E+01 0.102E+00 -.295E-03 -.409E-03 -.438E-04
-.164E+03 0.933E+02 0.393E+02 0.168E+03 -.948E+02 -.390E+02 -.316E+01 0.145E+01 -.135E+00 0.270E-03 0.633E-03 -.199E-03
0.996E+02 -.112E+03 -.128E+03 -.100E+03 0.114E+03 0.130E+03 0.924E+00 -.205E+01 -.175E+01 -.697E-05 0.521E-03 -.203E-03
-.497E+02 -.163E+03 0.744E+02 0.504E+02 0.167E+03 -.750E+02 -.782E+00 -.310E+01 0.581E+00 0.606E-04 -.401E-03 0.137E-04
0.531E+01 0.420E+02 -.302E+02 -.508E+01 -.446E+02 0.321E+02 -.288E+00 0.263E+01 -.186E+01 -.257E-04 -.547E-04 0.961E-05
0.439E+02 0.193E+02 0.288E+02 -.463E+02 -.196E+02 -.309E+02 0.236E+01 0.180E+00 0.210E+01 -.227E-04 -.157E-04 0.891E-05
-.275E+02 0.266E+02 0.405E+02 0.285E+02 -.280E+02 -.432E+02 -.104E+01 0.143E+01 0.268E+01 0.115E-04 0.262E-04 -.114E-04
-.434E+02 0.136E+02 -.292E+02 0.456E+02 -.139E+02 0.316E+02 -.207E+01 0.331E+00 -.239E+01 0.168E-04 0.371E-04 -.132E-04
0.490E+02 -.201E+02 -.120E+02 -.521E+02 0.210E+02 0.120E+02 0.309E+01 -.838E+00 -.636E-02 0.227E-04 0.111E-04 0.126E-04
-.114E+02 -.293E+02 -.456E+02 0.130E+02 0.308E+02 0.478E+02 -.163E+01 -.151E+01 -.225E+01 -.149E-04 0.411E-04 0.217E-04
-.121E+01 -.138E+02 0.137E+02 0.320E+01 0.178E+02 -.163E+02 -.196E+01 -.396E+01 0.249E+01 -.606E-05 -.305E-04 0.377E-04
0.365E+01 -.276E+02 0.481E+02 -.432E+01 0.288E+02 -.511E+02 0.615E+00 -.109E+01 0.298E+01 0.127E-04 -.132E-04 0.908E-05
-.277E+02 -.412E+02 -.186E+02 0.291E+02 0.434E+02 0.205E+02 -.132E+01 -.218E+01 -.192E+01 -.327E-04 -.156E-04 -.179E-04
0.169E+02 0.601E+01 -.103E+02 -.189E+02 -.100E+02 0.128E+02 0.197E+01 0.394E+01 -.251E+01 0.269E-04 0.308E-04 0.580E-05
-----------------------------------------------------------------------------------------------
-.116E+01 -.105E+02 -.659E+01 0.462E-13 0.338E-13 -.178E-14 0.117E+01 0.106E+02 0.659E+01 -.195E-03 0.774E-03 -.668E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.72398 2.36049 4.95470 0.153285 -0.039016 -0.123235
5.97985 4.63009 4.20785 0.013502 -0.041365 0.006401
3.05380 3.48075 6.79794 0.023899 0.159211 0.017048
3.53066 5.44583 5.04823 -0.029502 0.136073 0.016661
3.33043 2.20046 5.79728 -0.043718 -0.086961 0.052151
6.15459 3.02584 4.50889 -0.045867 -0.041029 0.081497
2.90974 5.10467 6.53868 0.018678 -0.082916 -0.012646
4.95935 5.90384 4.36074 -0.061493 0.051346 0.017530
3.45551 0.99507 6.65048 -0.066885 0.002633 0.047041
2.21767 2.11053 4.81238 -0.005133 -0.073258 -0.002567
6.63255 2.36010 3.26992 -0.042406 -0.010478 -0.007294
7.12332 2.86911 5.62403 0.066593 -0.024546 0.036873
1.47574 5.49485 6.54236 0.004468 -0.014273 -0.009316
3.68214 5.81918 7.59571 -0.021538 -0.021861 -0.021630
3.45250 9.08954 4.99201 0.026533 0.022097 -0.051725
4.67496 6.41097 2.99810 -0.048972 0.079879 -0.019391
5.58088 6.91847 5.25114 0.104369 0.043211 -0.037034
3.16318 8.50540 5.36014 -0.045813 -0.058747 0.009634
-----------------------------------------------------------------------------------
total drift: 0.001726 0.010349 -0.003577
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2781480507 eV
energy without entropy= -91.2945528362 energy(sigma->0) = -91.28361631
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.232 2.986 0.004 4.222
2 1.236 2.976 0.005 4.218
3 1.241 2.962 0.006 4.208
4 1.239 2.965 0.005 4.209
5 0.674 0.959 0.308 1.941
6 0.671 0.957 0.310 1.938
7 0.675 0.957 0.299 1.931
8 0.675 0.959 0.306 1.940
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.153 0.001 0.000 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.152
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.18 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 161.002
User time (sec): 160.162
System time (sec): 0.840
Elapsed time (sec): 161.518
Maximum memory used (kb): 887044.
Average memory used (kb): N/A
Minor page faults: 174756
Major page faults: 0
Voluntary context switches: 5425