iterations/neb0_image07_iter205_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 06:03:31
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 0.474 0.232 0.495- 6 1.64 5 1.65
2 0.599 0.462 0.423- 6 1.64 8 1.65
3 0.307 0.349 0.678- 7 1.65 5 1.65
4 0.351 0.546 0.502- 7 1.65 8 1.66
5 0.334 0.218 0.581- 9 1.48 10 1.49 1 1.65 3 1.65
6 0.616 0.301 0.452- 12 1.49 11 1.49 1 1.64 2 1.64
7 0.290 0.510 0.652- 13 1.48 14 1.49 3 1.65 4 1.65
8 0.495 0.589 0.434- 16 1.49 17 1.49 2 1.65 4 1.66
9 0.345 0.099 0.668- 5 1.48
10 0.222 0.207 0.482- 5 1.49
11 0.662 0.234 0.327- 6 1.49
12 0.715 0.287 0.563- 6 1.49
13 0.147 0.550 0.651- 7 1.48
14 0.368 0.581 0.757- 7 1.49
15 0.343 0.918 0.504- 18 0.75
16 0.468 0.637 0.296- 8 1.49
17 0.557 0.693 0.523- 8 1.49
18 0.316 0.860 0.542- 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)
0.473880690 0.231665760 0.495375400
0.599255590 0.462045620 0.423170090
0.306861120 0.348616650 0.677758710
0.350747320 0.546011060 0.502244390
0.333799190 0.217917770 0.580680000
0.616255750 0.301036180 0.451894200
0.290426140 0.510429240 0.651785080
0.495385510 0.589443400 0.434325770
0.345238390 0.098739450 0.668457720
0.221791270 0.206816820 0.482373990
0.661805290 0.233924020 0.326843200
0.714689800 0.286768260 0.562808870
0.147401000 0.550193320 0.650801300
0.368379800 0.580981860 0.757343560
0.343307210 0.918128100 0.503827190
0.468313920 0.636739010 0.295866360
0.556652940 0.692686440 0.523030420
0.315895010 0.860374850 0.542471540
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)
0.47388069 0.23166576 0.49537540
0.59925559 0.46204562 0.42317009
0.30686112 0.34861665 0.67775871
0.35074732 0.54601106 0.50224439
0.33379919 0.21791777 0.58068000
0.61625575 0.30103618 0.45189420
0.29042614 0.51042924 0.65178508
0.49538551 0.58944340 0.43432577
0.34523839 0.09873945 0.66845772
0.22179127 0.20681682 0.48237399
0.66180529 0.23392402 0.32684320
0.71468980 0.28676826 0.56280887
0.14740100 0.55019332 0.65080130
0.36837980 0.58098186 0.75734356
0.34330721 0.91812810 0.50382719
0.46831392 0.63673901 0.29586636
0.55665294 0.69268644 0.52303042
0.31589501 0.86037485 0.54247154
position of ions in cartesian coordinates (Angst):
4.73880690 2.31665760 4.95375400
5.99255590 4.62045620 4.23170090
3.06861120 3.48616650 6.77758710
3.50747320 5.46011060 5.02244390
3.33799190 2.17917770 5.80680000
6.16255750 3.01036180 4.51894200
2.90426140 5.10429240 6.51785080
4.95385510 5.89443400 4.34325770
3.45238390 0.98739450 6.68457720
2.21791270 2.06816820 4.82373990
6.61805290 2.33924020 3.26843200
7.14689800 2.86768260 5.62808870
1.47401000 5.50193320 6.50801300
3.68379800 5.80981860 7.57343560
3.43307210 9.18128100 5.03827190
4.68313920 6.36739010 2.95866360
5.56652940 6.92686440 5.23030420
3.15895010 8.60374850 5.42471540
--------------------------------------------------------------------------------------------------------
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 1342
Maximum index for augmentation-charges 4063 (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) : 0.3705301E+03 (-0.1431925E+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 = 1095.57039029
-Hartree energ DENC = -2888.06122599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11166077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00146042
eigenvalues EBANDS = -269.81412334
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 370.53005930 eV
energy without entropy = 370.53151971 energy(sigma->0) = 370.53054610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 877
total energy-change (2. order) :-0.3674823E+03 (-0.3552692E+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 = 1095.57039029
-Hartree energ DENC = -2888.06122599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11166077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01275500
eigenvalues EBANDS = -637.31065703
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.04774102 eV
energy without entropy = 3.03498601 energy(sigma->0) = 3.04348935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.9942409E+02 (-0.9913081E+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 = 1095.57039029
-Hartree energ DENC = -2888.06122599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11166077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01533103
eigenvalues EBANDS = -736.73732597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37635188 eV
energy without entropy = -96.39168292 energy(sigma->0) = -96.38146223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4669342E+01 (-0.4656078E+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 = 1095.57039029
-Hartree energ DENC = -2888.06122599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11166077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01809378
eigenvalues EBANDS = -741.40943062
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.04569379 eV
energy without entropy = -101.06378757 energy(sigma->0) = -101.05172505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9434524E-01 (-0.9429158E-01)
number of electron 49.9999974 magnetization
augmentation part 2.6890665 magnetization
Broyden mixing:
rms(total) = 0.22550E+01 rms(broyden)= 0.22541E+01
rms(prec ) = 0.27574E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -2888.06122599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11166077
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01778938
eigenvalues EBANDS = -741.50347146
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.14003902 eV
energy without entropy = -101.15782841 energy(sigma->0) = -101.14596882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 725
total energy-change (2. order) : 0.8579254E+01 (-0.3066230E+01)
number of electron 49.9999977 magnetization
augmentation part 2.1201106 magnetization
Broyden mixing:
rms(total) = 0.11812E+01 rms(broyden)= 0.11808E+01
rms(prec ) = 0.13131E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1869
1.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -2989.23346145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.90553015
PAW double counting = 3137.97389086 -3076.34123437
entropy T*S EENTRO = 0.01859582
eigenvalues EBANDS = -637.08964770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.56078520 eV
energy without entropy = -92.57938102 energy(sigma->0) = -92.56698381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8425265E+00 (-0.1722114E+00)
number of electron 49.9999978 magnetization
augmentation part 2.0352567 magnetization
Broyden mixing:
rms(total) = 0.47864E+00 rms(broyden)= 0.47857E+00
rms(prec ) = 0.58229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
1.1145 1.4395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3015.28894436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.04749124
PAW double counting = 4821.71329318 -4760.19369982
entropy T*S EENTRO = 0.01671947
eigenvalues EBANDS = -612.21865992
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.71825873 eV
energy without entropy = -91.73497821 energy(sigma->0) = -91.72383189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3713337E+00 (-0.5351559E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0553283 magnetization
Broyden mixing:
rms(total) = 0.16199E+00 rms(broyden)= 0.16198E+00
rms(prec ) = 0.22101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4728
2.1975 1.1105 1.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3030.80422911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.33534929
PAW double counting = 5579.97043343 -5518.45891354
entropy T*S EENTRO = 0.01487368
eigenvalues EBANDS = -597.60998027
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34692504 eV
energy without entropy = -91.36179872 energy(sigma->0) = -91.35188294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8127658E-01 (-0.1286574E-01)
number of electron 49.9999978 magnetization
augmentation part 2.0563136 magnetization
Broyden mixing:
rms(total) = 0.42017E-01 rms(broyden)= 0.41996E-01
rms(prec ) = 0.84544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5743
2.4356 1.0915 1.0915 1.6786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3046.58263928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33620492
PAW double counting = 5876.07862484 -5814.62230141
entropy T*S EENTRO = 0.01445137
eigenvalues EBANDS = -582.69553038
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26564846 eV
energy without entropy = -91.28009984 energy(sigma->0) = -91.27046559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8616317E-02 (-0.3924241E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0468827 magnetization
Broyden mixing:
rms(total) = 0.28356E-01 rms(broyden)= 0.28346E-01
rms(prec ) = 0.51872E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6533
2.4938 2.4938 0.9603 1.1593 1.1593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3056.06710956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.70406199
PAW double counting = 5887.24231765 -5825.79744315
entropy T*S EENTRO = 0.01483989
eigenvalues EBANDS = -573.55924045
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.25703214 eV
energy without entropy = -91.27187204 energy(sigma->0) = -91.26197878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4373600E-02 (-0.1111337E-02)
number of electron 49.9999979 magnetization
augmentation part 2.0532862 magnetization
Broyden mixing:
rms(total) = 0.14267E-01 rms(broyden)= 0.14260E-01
rms(prec ) = 0.29602E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6189
2.7344 2.0109 1.6725 0.9681 1.1639 1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3057.75620722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63065594
PAW double counting = 5808.16429405 -5746.67596098
entropy T*S EENTRO = 0.01507809
eigenvalues EBANDS = -571.84480710
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26140574 eV
energy without entropy = -91.27648383 energy(sigma->0) = -91.26643177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2841288E-02 (-0.2320116E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0525947 magnetization
Broyden mixing:
rms(total) = 0.89398E-02 rms(broyden)= 0.89392E-02
rms(prec ) = 0.18541E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7993
3.6786 2.5462 2.0805 1.1507 1.1507 0.9615 1.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3060.50575263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.72941020
PAW double counting = 5830.72426809 -5769.23585601
entropy T*S EENTRO = 0.01494322
eigenvalues EBANDS = -569.19680138
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26424703 eV
energy without entropy = -91.27919025 energy(sigma->0) = -91.26922810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.3930628E-02 (-0.1670164E-03)
number of electron 49.9999979 magnetization
augmentation part 2.0516495 magnetization
Broyden mixing:
rms(total) = 0.54353E-02 rms(broyden)= 0.54329E-02
rms(prec ) = 0.97658E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7266
3.7318 2.4106 2.1967 0.9358 1.1223 1.1223 1.1468 1.1468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.31640173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74210194
PAW double counting = 5825.28696633 -5763.79372172
entropy T*S EENTRO = 0.01492411
eigenvalues EBANDS = -567.40758806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.26817766 eV
energy without entropy = -91.28310177 energy(sigma->0) = -91.27315236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 821
total energy-change (2. order) :-0.2550362E-02 (-0.6554259E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0522930 magnetization
Broyden mixing:
rms(total) = 0.39510E-02 rms(broyden)= 0.39491E-02
rms(prec ) = 0.68427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8418
5.0185 2.4507 2.4507 0.9146 1.0276 1.1459 1.1459 1.2112 1.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.61150201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73968826
PAW double counting = 5826.82264609 -5765.32997532
entropy T*S EENTRO = 0.01517324
eigenvalues EBANDS = -567.11229977
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27072802 eV
energy without entropy = -91.28590127 energy(sigma->0) = -91.27578577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.2023321E-02 (-0.4226854E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0511660 magnetization
Broyden mixing:
rms(total) = 0.34116E-02 rms(broyden)= 0.34100E-02
rms(prec ) = 0.50359E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8807
5.8487 2.7485 2.0744 2.0744 1.1264 1.1264 0.9389 0.9389 0.9653 0.9653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3063.06607779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75024357
PAW double counting = 5833.29200515 -5771.80324589
entropy T*S EENTRO = 0.01517776
eigenvalues EBANDS = -566.66639563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27275134 eV
energy without entropy = -91.28792911 energy(sigma->0) = -91.27781060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1028098E-02 (-0.1507824E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0511680 magnetization
Broyden mixing:
rms(total) = 0.15886E-02 rms(broyden)= 0.15877E-02
rms(prec ) = 0.26232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9767
6.7279 3.0358 2.5148 1.9367 1.1730 1.1730 0.9411 1.0880 1.0880 1.0328
1.0328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3063.03404107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.74225740
PAW double counting = 5830.58683838 -5769.09724208
entropy T*S EENTRO = 0.01510983
eigenvalues EBANDS = -566.69224339
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27377944 eV
energy without entropy = -91.28888928 energy(sigma->0) = -91.27881605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) :-0.8223756E-03 (-0.1456609E-04)
number of electron 49.9999979 magnetization
augmentation part 2.0516261 magnetization
Broyden mixing:
rms(total) = 0.15642E-02 rms(broyden)= 0.15633E-02
rms(prec ) = 0.20699E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9763
7.0375 3.4005 2.5262 2.1307 1.5092 0.9965 0.9965 1.1493 1.1493 0.9560
0.9560 0.9075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.97000809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73839439
PAW double counting = 5829.78710474 -5768.29604480
entropy T*S EENTRO = 0.01506724
eigenvalues EBANDS = -566.75465678
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27460182 eV
energy without entropy = -91.28966906 energy(sigma->0) = -91.27962423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2169590E-03 (-0.1853099E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0515986 magnetization
Broyden mixing:
rms(total) = 0.96309E-03 rms(broyden)= 0.96300E-03
rms(prec ) = 0.12365E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9901
7.2226 3.5734 2.4959 2.4959 1.4923 1.0984 1.0984 1.1601 1.1601 1.1325
1.1325 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.96199182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73721390
PAW double counting = 5828.54535741 -5767.05421141
entropy T*S EENTRO = 0.01510408
eigenvalues EBANDS = -566.76183242
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27481878 eV
energy without entropy = -91.28992286 energy(sigma->0) = -91.27985347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.1340122E-03 (-0.4807525E-05)
number of electron 49.9999979 magnetization
augmentation part 2.0514153 magnetization
Broyden mixing:
rms(total) = 0.79296E-03 rms(broyden)= 0.79194E-03
rms(prec ) = 0.10182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9880
7.3886 4.0761 2.4755 2.4755 1.8361 1.1279 1.1279 1.1496 1.1496 1.0889
1.0889 0.9367 0.9554 0.9554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.95314114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73679656
PAW double counting = 5828.47539120 -5766.98430507
entropy T*S EENTRO = 0.01513842
eigenvalues EBANDS = -566.77037424
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27495279 eV
energy without entropy = -91.29009121 energy(sigma->0) = -91.27999893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.3196553E-04 (-0.7036417E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0514660 magnetization
Broyden mixing:
rms(total) = 0.30430E-03 rms(broyden)= 0.30413E-03
rms(prec ) = 0.39721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9905
7.7524 4.4841 2.7807 2.3605 1.9716 1.0782 1.0782 1.0357 1.0357 1.1647
1.1647 1.0386 1.0386 0.9263 0.9471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.94749304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73700158
PAW double counting = 5828.84530682 -5767.35407512
entropy T*S EENTRO = 0.01510733
eigenvalues EBANDS = -566.77637381
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27498476 eV
energy without entropy = -91.29009209 energy(sigma->0) = -91.28002053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.1617385E-04 (-0.3662182E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0514110 magnetization
Broyden mixing:
rms(total) = 0.15004E-03 rms(broyden)= 0.14987E-03
rms(prec ) = 0.21643E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9870
7.7908 4.7296 2.7136 2.5749 1.8520 1.1362 1.1362 1.5359 1.1437 1.1437
1.1433 1.1433 0.9261 0.9261 0.9487 0.9487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.95855940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73779930
PAW double counting = 5829.13467453 -5767.64366247
entropy T*S EENTRO = 0.01511237
eigenvalues EBANDS = -566.76590675
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27500093 eV
energy without entropy = -91.29011330 energy(sigma->0) = -91.28003839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 417
total energy-change (2. order) :-0.1631030E-04 (-0.1827521E-06)
number of electron 49.9999979 magnetization
augmentation part 2.0514128 magnetization
Broyden mixing:
rms(total) = 0.13874E-03 rms(broyden)= 0.13870E-03
rms(prec ) = 0.17939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0014
7.9858 4.9166 2.8955 2.6776 2.2768 1.9920 1.0898 1.0898 1.1406 1.1406
1.0260 1.0260 1.0346 1.0346 0.9261 0.9261 0.8450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.95437717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73756214
PAW double counting = 5829.11110744 -5767.62021164
entropy T*S EENTRO = 0.01511230
eigenvalues EBANDS = -566.76975178
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27501724 eV
energy without entropy = -91.29012954 energy(sigma->0) = -91.28005467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.2895863E-05 (-0.6885429E-07)
number of electron 49.9999979 magnetization
augmentation part 2.0514128 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1095.57039029
-Hartree energ DENC = -3062.95347816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.73755106
PAW double counting = 5829.14262040 -5767.65171653
entropy T*S EENTRO = 0.01510718
eigenvalues EBANDS = -566.77064556
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.27502014 eV
energy without entropy = -91.29012732 energy(sigma->0) = -91.28005586
--------------------------------------------------------------------------------------------------------
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 -79.7123 2 -79.7082 3 -79.6971 4 -79.7393 5 -93.1422
6 -93.1579 7 -93.1830 8 -93.1859 9 -39.6690 10 -39.6213
11 -39.6619 12 -39.6296 13 -39.7883 14 -39.7694 15 -40.5907
16 -39.7322 17 -39.6808 18 -40.5789
E-fermi : -5.7089 XC(G=0): -2.5803 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3298 2.00000
2 -23.8132 2.00000
3 -23.7513 2.00000
4 -23.2471 2.00000
5 -14.2033 2.00000
6 -13.0668 2.00000
7 -12.9653 2.00000
8 -11.0197 2.00000
9 -10.3670 2.00000
10 -9.6215 2.00000
11 -9.3691 2.00000
12 -9.3118 2.00000
13 -9.1953 2.00000
14 -9.0117 2.00000
15 -8.7268 2.00000
16 -8.6419 2.00000
17 -8.1009 2.00000
18 -7.6837 2.00000
19 -7.5166 2.00000
20 -7.2171 2.00000
21 -7.0289 2.00000
22 -6.8968 2.00000
23 -6.2870 2.00034
24 -6.1323 2.01076
25 -5.8676 1.97686
26 0.1801 0.00000
27 0.3566 0.00000
28 0.5360 0.00000
29 0.5939 0.00000
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31 1.1568 0.00000
32 1.3773 0.00000
33 1.5136 0.00000
34 1.5395 0.00000
35 1.7522 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8138 2.00000
3 -23.7516 2.00000
4 -23.2477 2.00000
5 -14.2035 2.00000
6 -13.0672 2.00000
7 -12.9657 2.00000
8 -11.0201 2.00000
9 -10.3656 2.00000
10 -9.6228 2.00000
11 -9.3688 2.00000
12 -9.3128 2.00000
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14 -9.0117 2.00000
15 -8.7259 2.00000
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17 -8.1011 2.00000
18 -7.6851 2.00000
19 -7.5180 2.00000
20 -7.2172 2.00000
21 -7.0299 2.00000
22 -6.8974 2.00000
23 -6.2866 2.00034
24 -6.1322 2.01077
25 -5.8727 1.98965
26 0.2952 0.00000
27 0.3359 0.00000
28 0.4953 0.00000
29 0.7005 0.00000
30 0.7947 0.00000
31 0.9395 0.00000
32 1.2839 0.00000
33 1.4826 0.00000
34 1.5176 0.00000
35 1.7322 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8137 2.00000
3 -23.7519 2.00000
4 -23.2477 2.00000
5 -14.2029 2.00000
6 -13.0689 2.00000
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8 -11.0196 2.00000
9 -10.2925 2.00000
10 -9.7016 2.00000
11 -9.4979 2.00000
12 -9.3351 2.00000
13 -9.2025 2.00000
14 -8.8219 2.00000
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16 -8.6346 2.00000
17 -8.1307 2.00000
18 -7.6836 2.00000
19 -7.5160 2.00000
20 -7.2125 2.00000
21 -7.0432 2.00000
22 -6.9037 2.00000
23 -6.2822 2.00039
24 -6.1314 2.01092
25 -5.8714 1.98645
26 0.2494 0.00000
27 0.2822 0.00000
28 0.5215 0.00000
29 0.5511 0.00000
30 0.9418 0.00000
31 0.9845 0.00000
32 1.3412 0.00000
33 1.5603 0.00000
34 1.6978 0.00000
35 1.8026 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8138 2.00000
3 -23.7516 2.00000
4 -23.2478 2.00000
5 -14.2035 2.00000
6 -13.0671 2.00000
7 -12.9656 2.00000
8 -11.0202 2.00000
9 -10.3669 2.00000
10 -9.6221 2.00000
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12 -9.3124 2.00000
13 -9.1960 2.00000
14 -9.0124 2.00000
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16 -8.6416 2.00000
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20 -7.2180 2.00000
21 -7.0280 2.00000
22 -6.8976 2.00000
23 -6.2892 2.00032
24 -6.1323 2.01075
25 -5.8692 1.98101
26 0.2278 0.00000
27 0.4544 0.00000
28 0.5158 0.00000
29 0.6924 0.00000
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31 0.7883 0.00000
32 1.3390 0.00000
33 1.4460 0.00000
34 1.6928 0.00000
35 1.7272 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8138 2.00000
3 -23.7517 2.00000
4 -23.2477 2.00000
5 -14.2028 2.00000
6 -13.0691 2.00000
7 -12.9667 2.00000
8 -11.0195 2.00000
9 -10.2908 2.00000
10 -9.7018 2.00000
11 -9.4984 2.00000
12 -9.3354 2.00000
13 -9.2044 2.00000
14 -8.8210 2.00000
15 -8.7213 2.00000
16 -8.6353 2.00000
17 -8.1303 2.00000
18 -7.6839 2.00000
19 -7.5164 2.00000
20 -7.2119 2.00000
21 -7.0436 2.00000
22 -6.9033 2.00000
23 -6.2811 2.00040
24 -6.1310 2.01100
25 -5.8759 1.99696
26 0.2915 0.00000
27 0.3399 0.00000
28 0.4946 0.00000
29 0.6414 0.00000
30 0.9369 0.00000
31 1.0401 0.00000
32 1.3943 0.00000
33 1.4175 0.00000
34 1.5106 0.00000
35 1.6282 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3302 2.00000
2 -23.8136 2.00000
3 -23.7518 2.00000
4 -23.2477 2.00000
5 -14.2028 2.00000
6 -13.0689 2.00000
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13 -9.2027 2.00000
14 -8.8218 2.00000
15 -8.7227 2.00000
16 -8.6340 2.00000
17 -8.1310 2.00000
18 -7.6837 2.00000
19 -7.5161 2.00000
20 -7.2125 2.00000
21 -7.0419 2.00000
22 -6.9035 2.00000
23 -6.2837 2.00037
24 -6.1308 2.01104
25 -5.8722 1.98837
26 0.2056 0.00000
27 0.3318 0.00000
28 0.5752 0.00000
29 0.6414 0.00000
30 0.9244 0.00000
31 1.1082 0.00000
32 1.2632 0.00000
33 1.4224 0.00000
34 1.4913 0.00000
35 1.7260 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3301 2.00000
2 -23.8137 2.00000
3 -23.7516 2.00000
4 -23.2478 2.00000
5 -14.2036 2.00000
6 -13.0672 2.00000
7 -12.9656 2.00000
8 -11.0202 2.00000
9 -10.3654 2.00000
10 -9.6230 2.00000
11 -9.3689 2.00000
12 -9.3128 2.00000
13 -9.1979 2.00000
14 -9.0121 2.00000
15 -8.7257 2.00000
16 -8.6423 2.00000
17 -8.1016 2.00000
18 -7.6847 2.00000
19 -7.5179 2.00000
20 -7.2171 2.00000
21 -7.0286 2.00000
22 -6.8974 2.00000
23 -6.2881 2.00033
24 -6.1314 2.01092
25 -5.8740 1.99260
26 0.2626 0.00000
27 0.4245 0.00000
28 0.4917 0.00000
29 0.7202 0.00000
30 0.9203 0.00000
31 0.9642 0.00000
32 1.1757 0.00000
33 1.3646 0.00000
34 1.6193 0.00000
35 1.6777 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3297 2.00000
2 -23.8133 2.00000
3 -23.7514 2.00000
4 -23.2473 2.00000
5 -14.2027 2.00000
6 -13.0689 2.00000
7 -12.9665 2.00000
8 -11.0191 2.00000
9 -10.2903 2.00000
10 -9.7014 2.00000
11 -9.4983 2.00000
12 -9.3350 2.00000
13 -9.2045 2.00000
14 -8.8206 2.00000
15 -8.7211 2.00000
16 -8.6344 2.00000
17 -8.1304 2.00000
18 -7.6833 2.00000
19 -7.5160 2.00000
20 -7.2110 2.00000
21 -7.0419 2.00000
22 -6.9026 2.00000
23 -6.2820 2.00039
24 -6.1296 2.01127
25 -5.8763 1.99781
26 0.2276 0.00000
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28 0.5385 0.00000
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30 1.0814 0.00000
31 1.1851 0.00000
32 1.3732 0.00000
33 1.4289 0.00000
34 1.4932 0.00000
35 1.6768 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
13.686 -16.770 -0.027 -0.020 -0.002 0.034 0.025 0.002
-16.770 20.579 0.035 0.026 0.002 -0.044 -0.033 -0.003
-0.027 0.035 -10.245 0.013 -0.040 12.655 -0.017 0.053
-0.020 0.026 0.013 -10.253 0.062 -0.017 12.666 -0.083
-0.002 0.002 -0.040 0.062 -10.358 0.053 -0.083 12.807
0.034 -0.044 12.655 -0.017 0.053 -15.551 0.023 -0.071
0.025 -0.033 -0.017 12.666 -0.083 0.023 -15.566 0.111
0.002 -0.003 0.053 -0.083 12.807 -0.071 0.111 -15.755
total augmentation occupancy for first ion, spin component: 1
3.017 0.578 0.095 0.068 0.005 0.038 0.028 0.002
0.578 0.139 0.089 0.066 0.005 0.017 0.013 0.001
0.095 0.089 2.250 -0.031 0.079 0.269 -0.018 0.054
0.068 0.066 -0.031 2.288 -0.119 -0.018 0.284 -0.084
0.005 0.005 0.079 -0.119 2.486 0.054 -0.084 0.426
0.038 0.017 0.269 -0.018 0.054 0.036 -0.006 0.015
0.028 0.013 -0.018 0.284 -0.084 -0.006 0.041 -0.024
0.002 0.001 0.054 -0.084 0.426 0.015 -0.024 0.081
------------------------ 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 336.69393 1128.38507 -369.51074 -69.10805 -136.35830 -690.16424
Hartree 989.79405 1605.44419 467.71480 -51.13362 -89.78051 -448.50019
E(xc) -204.34544 -203.94928 -204.73505 0.05219 -0.17522 -0.62241
Local -1901.32374 -3294.76249 -688.53543 121.62321 219.30479 1115.18995
n-local 14.74457 14.74547 15.62500 -1.07423 0.94602 1.02779
augment 7.37583 6.98026 7.87837 0.09619 0.08698 0.73843
Kinetic 745.87855 733.40293 760.44175 -0.38365 5.79296 22.35866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6492043 -2.2207936 -3.5882562 0.0720353 -0.1832923 0.0279833
in kB -5.8466724 -3.5581052 -5.7490228 0.1154134 -0.2936668 0.0448342
external PRESSURE = -5.0512668 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.174E+03 0.596E+02 0.351E+02 -.185E+03 -.679E+02 0.667E+00 0.112E+02 0.835E+01 0.205E-03 -.116E-03 -.816E-04
-.187E+03 -.692E+02 0.101E+03 0.204E+03 0.758E+02 -.109E+03 -.169E+02 -.663E+01 0.777E+01 0.235E-03 0.184E-03 -.190E-03
0.972E+02 0.576E+02 -.209E+03 -.988E+02 -.640E+02 0.233E+03 0.159E+01 0.638E+01 -.233E+02 -.334E-03 0.365E-04 0.281E-03
0.128E+03 -.120E+03 0.852E+02 -.144E+03 0.119E+03 -.101E+03 0.162E+02 0.114E+01 0.157E+02 0.308E-04 0.185E-03 -.125E-03
0.101E+03 0.148E+03 -.163E+02 -.104E+03 -.151E+03 0.164E+02 0.252E+01 0.272E+01 -.153E+00 -.349E-03 -.661E-04 0.262E-03
-.163E+03 0.908E+02 0.384E+02 0.166E+03 -.924E+02 -.384E+02 -.311E+01 0.151E+01 -.982E-02 0.315E-03 0.472E-03 -.177E-03
0.100E+03 -.111E+03 -.127E+03 -.101E+03 0.113E+03 0.129E+03 0.842E+00 -.206E+01 -.169E+01 -.219E-04 0.420E-05 0.101E-03
-.493E+02 -.160E+03 0.767E+02 0.500E+02 0.163E+03 -.773E+02 -.677E+00 -.325E+01 0.632E+00 0.206E-03 -.196E-03 -.564E-04
0.548E+01 0.410E+02 -.311E+02 -.527E+01 -.436E+02 0.331E+02 -.257E+00 0.259E+01 -.190E+01 -.202E-04 -.611E-04 0.270E-04
0.436E+02 0.194E+02 0.283E+02 -.459E+02 -.196E+02 -.303E+02 0.235E+01 0.225E+00 0.207E+01 -.372E-04 -.133E-04 0.243E-05
-.270E+02 0.264E+02 0.408E+02 0.279E+02 -.278E+02 -.434E+02 -.963E+00 0.143E+01 0.267E+01 0.205E-04 0.201E-04 -.185E-04
-.433E+02 0.131E+02 -.290E+02 0.454E+02 -.135E+02 0.313E+02 -.209E+01 0.286E+00 -.235E+01 0.187E-04 0.328E-04 -.126E-04
0.490E+02 -.201E+02 -.117E+02 -.522E+02 0.209E+02 0.117E+02 0.310E+01 -.870E+00 0.393E-01 -.201E-05 0.172E-05 0.252E-04
-.116E+02 -.292E+02 -.456E+02 0.132E+02 0.307E+02 0.479E+02 -.166E+01 -.149E+01 -.225E+01 0.669E-07 0.352E-04 0.419E-04
-.708E+00 -.112E+02 0.142E+02 0.263E+01 0.152E+02 -.169E+02 -.188E+01 -.394E+01 0.264E+01 0.289E-05 -.248E-04 0.337E-04
0.330E+01 -.265E+02 0.484E+02 -.389E+01 0.276E+02 -.512E+02 0.577E+00 -.996E+00 0.298E+01 0.308E-04 -.220E-05 -.589E-06
-.271E+02 -.412E+02 -.180E+02 0.284E+02 0.433E+02 0.198E+02 -.128E+01 -.218E+01 -.188E+01 -.175E-04 -.976E-05 -.237E-04
0.161E+02 0.835E+01 -.113E+02 -.181E+02 -.124E+02 0.140E+02 0.188E+01 0.393E+01 -.265E+01 0.302E-04 0.339E-04 0.571E-05
-----------------------------------------------------------------------------------------------
-.935E+00 -.100E+02 -.665E+01 -.462E-13 -.533E-13 0.124E-13 0.926E+00 0.100E+02 0.665E+01 0.312E-03 0.516E-03 0.941E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.73881 2.31666 4.95375 -0.040857 0.029892 0.054617
5.99256 4.62046 4.23170 -0.210108 0.033703 0.044887
3.06861 3.48617 6.77759 0.007524 0.000063 -0.007975
3.50747 5.46011 5.02244 0.181873 0.113298 -0.067761
3.33799 2.17918 5.80680 0.057517 -0.041541 -0.069204
6.16256 3.01036 4.51894 -0.020894 -0.075873 0.014482
2.90426 5.10429 6.51785 0.057147 0.005186 -0.081480
4.95386 5.89443 4.34326 -0.027386 -0.019737 0.028660
3.45238 0.98739 6.68458 -0.039848 0.079073 0.030627
2.21791 2.06817 4.82374 0.081746 -0.052250 0.051867
6.61805 2.33924 3.26843 -0.006999 0.059981 0.067547
7.14690 2.86768 5.62809 0.000067 -0.059402 -0.018874
1.47401 5.50193 6.50801 -0.032102 -0.050199 0.051156
3.68380 5.80982 7.57344 -0.029842 0.019586 -0.001764
3.43307 9.18128 5.03827 0.045369 0.037513 -0.092563
4.68314 6.36739 2.95866 -0.019676 0.056052 0.092177
5.56653 6.92686 5.23030 0.055561 -0.021634 -0.127281
3.15895 8.60375 5.42472 -0.059093 -0.113713 0.030883
-----------------------------------------------------------------------------------
total drift: -0.009471 0.005115 0.003311
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2750201352 eV
energy without entropy= -91.2901273181 energy(sigma->0) = -91.28005586
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.979 0.004 4.216
2 1.237 2.971 0.005 4.213
3 1.240 2.963 0.006 4.209
4 1.239 2.961 0.005 4.206
5 0.673 0.951 0.302 1.926
6 0.671 0.952 0.307 1.929
7 0.676 0.959 0.300 1.935
8 0.673 0.949 0.299 1.921
9 0.152 0.001 0.000 0.153
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.152
12 0.152 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 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.152
17 0.152 0.001 0.000 0.152
18 0.158 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.69 1.23 26.09
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): 160.526
User time (sec): 159.742
System time (sec): 0.784
Elapsed time (sec): 160.702
Maximum memory used (kb): 893068.
Average memory used (kb): N/A
Minor page faults: 180013
Major page faults: 0
Voluntary context switches: 4210