./iterations/neb0_image03_iter81_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 00:15:16
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.234 0.482- 5 1.64 6 1.65
2 0.527 0.479 0.387- 6 1.64 8 1.65
3 0.326 0.368 0.671- 7 1.64 5 1.64
4 0.317 0.617 0.585- 18 0.96 7 1.66
5 0.330 0.237 0.573- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.589 0.334 0.434- 11 1.49 12 1.50 2 1.64 1 1.65
7 0.272 0.517 0.710- 13 1.48 14 1.48 3 1.64 4 1.66
8 0.532 0.644 0.386- 16 1.48 17 1.49 15 1.49 2 1.65
9 0.328 0.116 0.659- 5 1.49
10 0.214 0.239 0.480- 5 1.49
11 0.657 0.270 0.317- 6 1.49
12 0.683 0.353 0.549- 6 1.50
13 0.124 0.514 0.722- 7 1.48
14 0.336 0.559 0.837- 7 1.48
15 0.395 0.698 0.366- 8 1.49
16 0.615 0.688 0.271- 8 1.48
17 0.594 0.694 0.512- 8 1.49
18 0.305 0.712 0.590- 4 0.96
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)
0.467610130 0.233550080 0.482476390
0.526804910 0.478843090 0.387487490
0.325899100 0.368285350 0.670785460
0.317123430 0.616582440 0.585054410
0.330081430 0.237395760 0.572638890
0.588716360 0.334261610 0.433568740
0.271509590 0.517414880 0.710045260
0.532150810 0.643672820 0.386306310
0.328184260 0.116086120 0.658869260
0.213748270 0.239259300 0.479697970
0.656984480 0.269508750 0.317416380
0.682518200 0.353395370 0.548687320
0.123789020 0.513835220 0.721766460
0.336224440 0.559218980 0.836792090
0.394969160 0.697989630 0.365802950
0.615229730 0.687666100 0.271491990
0.593687770 0.693845890 0.512170740
0.304855010 0.711706580 0.589999910
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)
0.46761013 0.23355008 0.48247639
0.52680491 0.47884309 0.38748749
0.32589910 0.36828535 0.67078546
0.31712343 0.61658244 0.58505441
0.33008143 0.23739576 0.57263889
0.58871636 0.33426161 0.43356874
0.27150959 0.51741488 0.71004526
0.53215081 0.64367282 0.38630631
0.32818426 0.11608612 0.65886926
0.21374827 0.23925930 0.47969797
0.65698448 0.26950875 0.31741638
0.68251820 0.35339537 0.54868732
0.12378902 0.51383522 0.72176646
0.33622444 0.55921898 0.83679209
0.39496916 0.69798963 0.36580295
0.61522973 0.68766610 0.27149199
0.59368777 0.69384589 0.51217074
0.30485501 0.71170658 0.58999991
position of ions in cartesian coordinates (Angst):
4.67610130 2.33550080 4.82476390
5.26804910 4.78843090 3.87487490
3.25899100 3.68285350 6.70785460
3.17123430 6.16582440 5.85054410
3.30081430 2.37395760 5.72638890
5.88716360 3.34261610 4.33568740
2.71509590 5.17414880 7.10045260
5.32150810 6.43672820 3.86306310
3.28184260 1.16086120 6.58869260
2.13748270 2.39259300 4.79697970
6.56984480 2.69508750 3.17416380
6.82518200 3.53395370 5.48687320
1.23789020 5.13835220 7.21766460
3.36224440 5.59218980 8.36792090
3.94969160 6.97989630 3.65802950
6.15229730 6.87666100 2.71491990
5.93687770 6.93845890 5.12170740
3.04855010 7.11706580 5.89999910
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4064 (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) : 0.3675396E+03 (-0.1432331E+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 = 974.39833172
-Hartree energ DENC = -2767.77500942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01774922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00703221
eigenvalues EBANDS = -271.81925782
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.53959948 eV
energy without entropy = 367.54663170 energy(sigma->0) = 367.54194355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.3646399E+03 (-0.3521064E+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 = 974.39833172
-Hartree energ DENC = -2767.77500942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01774922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00144948
eigenvalues EBANDS = -636.46768707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.89965193 eV
energy without entropy = 2.89820245 energy(sigma->0) = 2.89916877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9851596E+02 (-0.9819741E+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 = 974.39833172
-Hartree energ DENC = -2767.77500942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01774922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02090197
eigenvalues EBANDS = -735.00309614
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.61630465 eV
energy without entropy = -95.63720662 energy(sigma->0) = -95.62327198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.4534216E+01 (-0.4524659E+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 = 974.39833172
-Hartree energ DENC = -2767.77500942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01774922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02655409
eigenvalues EBANDS = -739.54296379
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.15052019 eV
energy without entropy = -100.17707428 energy(sigma->0) = -100.15937155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8828113E-01 (-0.8824534E-01)
number of electron 49.9999927 magnetization
augmentation part 2.6748988 magnetization
Broyden mixing:
rms(total) = 0.22237E+01 rms(broyden)= 0.22226E+01
rms(prec ) = 0.27351E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2767.77500942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.01774922
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02601682
eigenvalues EBANDS = -739.63070766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.23880132 eV
energy without entropy = -100.26481814 energy(sigma->0) = -100.24747359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8609145E+01 (-0.3074480E+01)
number of electron 49.9999938 magnetization
augmentation part 2.1164422 magnetization
Broyden mixing:
rms(total) = 0.11636E+01 rms(broyden)= 0.11633E+01
rms(prec ) = 0.13004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
1.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2871.05353515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.72283608
PAW double counting = 3104.63270988 -3043.05125693
entropy T*S EENTRO = 0.02655453
eigenvalues EBANDS = -632.94044798
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.62965666 eV
energy without entropy = -91.65621119 energy(sigma->0) = -91.63850817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8458638E+00 (-0.1850267E+00)
number of electron 49.9999939 magnetization
augmentation part 2.0274104 magnetization
Broyden mixing:
rms(total) = 0.48309E+00 rms(broyden)= 0.48302E+00
rms(prec ) = 0.59301E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2702
1.1457 1.3948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2898.26122885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.84446778
PAW double counting = 4733.04605220 -4671.58843129
entropy T*S EENTRO = 0.02622493
eigenvalues EBANDS = -606.88436058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.78379290 eV
energy without entropy = -90.81001783 energy(sigma->0) = -90.79253454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.4053990E+00 (-0.5702412E-01)
number of electron 49.9999939 magnetization
augmentation part 2.0507305 magnetization
Broyden mixing:
rms(total) = 0.16493E+00 rms(broyden)= 0.16491E+00
rms(prec ) = 0.23103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4677
2.1915 1.1058 1.1058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2913.72938547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08993386
PAW double counting = 5450.52899074 -5389.07520660
entropy T*S EENTRO = 0.02517754
eigenvalues EBANDS = -592.25138687
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.37839388 eV
energy without entropy = -90.40357142 energy(sigma->0) = -90.38678639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.9592831E-01 (-0.1400829E-01)
number of electron 49.9999940 magnetization
augmentation part 2.0541272 magnetization
Broyden mixing:
rms(total) = 0.43660E-01 rms(broyden)= 0.43635E-01
rms(prec ) = 0.91160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
2.3679 1.1133 1.1133 1.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2930.12522984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.11583547
PAW double counting = 5745.50243815 -5684.10335680
entropy T*S EENTRO = 0.02437582
eigenvalues EBANDS = -576.73001128
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28246557 eV
energy without entropy = -90.30684139 energy(sigma->0) = -90.29059085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8112782E-02 (-0.5078307E-02)
number of electron 49.9999940 magnetization
augmentation part 2.0429569 magnetization
Broyden mixing:
rms(total) = 0.33876E-01 rms(broyden)= 0.33860E-01
rms(prec ) = 0.58703E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5572
2.2972 2.2972 0.9221 1.1347 1.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2939.43460041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.49742626
PAW double counting = 5780.12543184 -5718.74079763
entropy T*S EENTRO = 0.02402645
eigenvalues EBANDS = -567.77932222
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27435279 eV
energy without entropy = -90.29837924 energy(sigma->0) = -90.28236161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 605
total energy-change (2. order) :-0.3854956E-02 (-0.8310193E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0470191 magnetization
Broyden mixing:
rms(total) = 0.11799E-01 rms(broyden)= 0.11795E-01
rms(prec ) = 0.32403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
2.7160 2.1701 1.0003 1.1550 1.1791 1.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2940.74647889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.44085189
PAW double counting = 5721.82208206 -5660.39835973
entropy T*S EENTRO = 0.02472300
eigenvalues EBANDS = -566.45450900
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.27820775 eV
energy without entropy = -90.30293075 energy(sigma->0) = -90.28644875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2812953E-02 (-0.5418199E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0493345 magnetization
Broyden mixing:
rms(total) = 0.12900E-01 rms(broyden)= 0.12895E-01
rms(prec ) = 0.23950E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5411
2.6795 2.6795 0.9541 1.1661 1.1661 1.0711 1.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2943.49789482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52186771
PAW double counting = 5723.61694243 -5662.18347109
entropy T*S EENTRO = 0.02469053
eigenvalues EBANDS = -563.79663837
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28102070 eV
energy without entropy = -90.30571123 energy(sigma->0) = -90.28925087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.3677729E-02 (-0.2005404E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0473731 magnetization
Broyden mixing:
rms(total) = 0.82719E-02 rms(broyden)= 0.82689E-02
rms(prec ) = 0.15432E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
3.6600 2.4712 2.1901 0.9299 1.0855 1.0855 1.0352 1.0352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2944.60256016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51701162
PAW double counting = 5710.42519754 -5648.98859499
entropy T*S EENTRO = 0.02408883
eigenvalues EBANDS = -562.69332417
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28469843 eV
energy without entropy = -90.30878725 energy(sigma->0) = -90.29272804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.3242793E-02 (-0.1139445E-03)
number of electron 49.9999940 magnetization
augmentation part 2.0466571 magnetization
Broyden mixing:
rms(total) = 0.64601E-02 rms(broyden)= 0.64587E-02
rms(prec ) = 0.99281E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7188
4.4533 2.5565 2.2919 1.1633 1.1633 1.0518 0.9161 0.9363 0.9363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.04111550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55449738
PAW double counting = 5721.31544940 -5659.87764019
entropy T*S EENTRO = 0.02388841
eigenvalues EBANDS = -561.29650364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.28794122 eV
energy without entropy = -90.31182963 energy(sigma->0) = -90.29590402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2244407E-02 (-0.4132137E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0466737 magnetization
Broyden mixing:
rms(total) = 0.31344E-02 rms(broyden)= 0.31329E-02
rms(prec ) = 0.54705E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8196
5.3284 2.6611 2.1898 1.6146 1.1919 1.1919 0.9245 1.0476 1.0230 1.0230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.35689485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.55537375
PAW double counting = 5718.73597441 -5657.29941995
entropy T*S EENTRO = 0.02401096
eigenvalues EBANDS = -560.98271287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29018563 eV
energy without entropy = -90.31419659 energy(sigma->0) = -90.29818928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 663
total energy-change (2. order) :-0.1993408E-02 (-0.5684561E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0482409 magnetization
Broyden mixing:
rms(total) = 0.35353E-02 rms(broyden)= 0.35328E-02
rms(prec ) = 0.48404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8718
6.0097 2.8891 2.5950 1.6910 1.0079 1.0079 1.1472 1.1472 1.1747 0.9141
1.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.26912446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53963679
PAW double counting = 5716.35615786 -5654.91678302
entropy T*S EENTRO = 0.02417782
eigenvalues EBANDS = -561.05972694
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29217904 eV
energy without entropy = -90.31635686 energy(sigma->0) = -90.30023831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6121123E-03 (-0.1374067E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0475170 magnetization
Broyden mixing:
rms(total) = 0.22003E-02 rms(broyden)= 0.21998E-02
rms(prec ) = 0.28126E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8287
6.2024 2.8586 2.4864 1.8078 1.0704 1.0704 1.2540 1.2540 1.1216 1.1216
0.9003 0.7968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.46282915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54791991
PAW double counting = 5720.05571065 -5658.61888177
entropy T*S EENTRO = 0.02409696
eigenvalues EBANDS = -560.87229066
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29279115 eV
energy without entropy = -90.31688810 energy(sigma->0) = -90.30082347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3213416E-03 (-0.1002360E-04)
number of electron 49.9999940 magnetization
augmentation part 2.0472200 magnetization
Broyden mixing:
rms(total) = 0.98125E-03 rms(broyden)= 0.97994E-03
rms(prec ) = 0.14003E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9115
6.9443 3.6771 2.5430 2.2238 1.0676 1.0676 1.1823 1.1823 1.1707 0.9480
0.9480 0.9475 0.9475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.41078694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54451929
PAW double counting = 5720.24413031 -5658.80709805
entropy T*S EENTRO = 0.02399810
eigenvalues EBANDS = -560.92135812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29311249 eV
energy without entropy = -90.31711059 energy(sigma->0) = -90.30111186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.1634252E-03 (-0.1531995E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0473174 magnetization
Broyden mixing:
rms(total) = 0.66976E-03 rms(broyden)= 0.66960E-03
rms(prec ) = 0.90073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9361
7.2766 3.9392 2.5284 2.4044 1.6740 1.1131 1.1131 1.0344 1.0344 1.1071
1.1071 0.9591 0.9074 0.9074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.37063010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54196091
PAW double counting = 5720.01059272 -5658.57318678
entropy T*S EENTRO = 0.02401212
eigenvalues EBANDS = -560.95950771
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29327591 eV
energy without entropy = -90.31728803 energy(sigma->0) = -90.30127995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 474
total energy-change (2. order) :-0.8524837E-04 (-0.1949756E-05)
number of electron 49.9999940 magnetization
augmentation part 2.0474563 magnetization
Broyden mixing:
rms(total) = 0.58298E-03 rms(broyden)= 0.58261E-03
rms(prec ) = 0.74341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9555
7.5239 4.2662 2.5754 2.5754 1.7874 1.0836 1.0836 0.9860 0.9860 1.2269
1.2269 1.1681 1.0614 0.8911 0.8911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.34985330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54127137
PAW double counting = 5720.02402832 -5658.58629558
entropy T*S EENTRO = 0.02404101
eigenvalues EBANDS = -560.98003589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29336116 eV
energy without entropy = -90.31740217 energy(sigma->0) = -90.30137483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.4113640E-04 (-0.7629922E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0473751 magnetization
Broyden mixing:
rms(total) = 0.32992E-03 rms(broyden)= 0.32975E-03
rms(prec ) = 0.42235E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9619
7.7839 4.3125 2.6920 2.6920 1.9120 1.7762 1.0727 1.0727 1.0365 1.0365
1.1483 1.1483 0.9521 0.9521 0.9010 0.9010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.36369264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54221735
PAW double counting = 5719.85121748 -5658.41380404
entropy T*S EENTRO = 0.02405385
eigenvalues EBANDS = -560.96687723
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29340230 eV
energy without entropy = -90.31745615 energy(sigma->0) = -90.30142025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1244957E-04 (-0.4613405E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0474067 magnetization
Broyden mixing:
rms(total) = 0.22600E-03 rms(broyden)= 0.22574E-03
rms(prec ) = 0.28888E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9215
7.7817 4.6042 2.7000 2.5387 2.2694 1.6367 1.1136 1.1136 1.0279 1.0279
1.1438 1.1438 0.9810 0.9810 0.8754 0.8754 0.8512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.36037183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54200000
PAW double counting = 5719.58686804 -5658.14934237
entropy T*S EENTRO = 0.02404464
eigenvalues EBANDS = -560.97009615
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29341475 eV
energy without entropy = -90.31745939 energy(sigma->0) = -90.30142963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.3127670E-05 (-0.1334155E-06)
number of electron 49.9999940 magnetization
augmentation part 2.0474067 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 974.39833172
-Hartree energ DENC = -2946.36157022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54207366
PAW double counting = 5719.62555616 -5658.18805587
entropy T*S EENTRO = 0.02403581
eigenvalues EBANDS = -560.96894034
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.29341788 eV
energy without entropy = -90.31745369 energy(sigma->0) = -90.30142981
--------------------------------------------------------------------------------------------------------
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 -79.6353 2 -79.5240 3 -79.7318 4 -79.6815 5 -93.1301
6 -93.0649 7 -93.0252 8 -92.5184 9 -39.6982 10 -39.6449
11 -39.6022 12 -39.5605 13 -39.5648 14 -39.6019 15 -39.4469
16 -39.3940 17 -39.5580 18 -44.1943
E-fermi : -5.6923 XC(G=0): -2.6367 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3057 2.00000
2 -23.9741 2.00000
3 -23.6328 2.00000
4 -23.2916 2.00000
5 -14.0659 2.00000
6 -13.3964 2.00000
7 -12.5249 2.00000
8 -11.4986 2.00000
9 -10.4284 2.00000
10 -10.0035 2.00000
11 -9.4109 2.00000
12 -9.2986 2.00000
13 -8.8611 2.00000
14 -8.6926 2.00000
15 -8.3971 2.00000
16 -8.1724 2.00000
17 -7.8335 2.00000
18 -7.3171 2.00000
19 -7.2040 2.00000
20 -7.0544 2.00000
21 -6.8152 2.00000
22 -6.2582 2.00047
23 -6.1895 2.00247
24 -6.0055 2.04930
25 -5.8389 1.94161
26 -0.0025 0.00000
27 0.2046 0.00000
28 0.4327 0.00000
29 0.6406 0.00000
30 0.8947 0.00000
31 1.2594 0.00000
32 1.3765 0.00000
33 1.4751 0.00000
34 1.5921 0.00000
35 1.7204 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.9747 2.00000
3 -23.6333 2.00000
4 -23.2922 2.00000
5 -14.0662 2.00000
6 -13.3967 2.00000
7 -12.5253 2.00000
8 -11.4992 2.00000
9 -10.4273 2.00000
10 -10.0045 2.00000
11 -9.4127 2.00000
12 -9.2991 2.00000
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14 -8.6926 2.00000
15 -8.3974 2.00000
16 -8.1730 2.00000
17 -7.8342 2.00000
18 -7.3179 2.00000
19 -7.2052 2.00000
20 -7.0569 2.00000
21 -6.8163 2.00000
22 -6.2586 2.00046
23 -6.1893 2.00248
24 -6.0024 2.05070
25 -5.8445 1.95877
26 0.1285 0.00000
27 0.2591 0.00000
28 0.4294 0.00000
29 0.6394 0.00000
30 0.8025 0.00000
31 0.9897 0.00000
32 1.3563 0.00000
33 1.4210 0.00000
34 1.6257 0.00000
35 1.8205 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.9746 2.00000
3 -23.6333 2.00000
4 -23.2922 2.00000
5 -14.0653 2.00000
6 -13.3966 2.00000
7 -12.5277 2.00000
8 -11.4993 2.00000
9 -10.4239 2.00000
10 -10.0039 2.00000
11 -9.4108 2.00000
12 -9.3063 2.00000
13 -8.8604 2.00000
14 -8.6931 2.00000
15 -8.3983 2.00000
16 -8.1742 2.00000
17 -7.8349 2.00000
18 -7.3145 2.00000
19 -7.2015 2.00000
20 -7.0553 2.00000
21 -6.8143 2.00000
22 -6.2577 2.00048
23 -6.1931 2.00227
24 -6.0056 2.04921
25 -5.8363 1.93333
26 0.0081 0.00000
27 0.2343 0.00000
28 0.4207 0.00000
29 0.6276 0.00000
30 0.9764 0.00000
31 1.0317 0.00000
32 1.1773 0.00000
33 1.5661 0.00000
34 1.6250 0.00000
35 1.6867 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3063 2.00000
2 -23.9745 2.00000
3 -23.6334 2.00000
4 -23.2921 2.00000
5 -14.0662 2.00000
6 -13.3965 2.00000
7 -12.5254 2.00000
8 -11.4992 2.00000
9 -10.4281 2.00000
10 -10.0043 2.00000
11 -9.4120 2.00000
12 -9.2985 2.00000
13 -8.8613 2.00000
14 -8.6932 2.00000
15 -8.3969 2.00000
16 -8.1730 2.00000
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18 -7.3180 2.00000
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20 -7.0554 2.00000
21 -6.8149 2.00000
22 -6.2592 2.00046
23 -6.1900 2.00244
24 -6.0061 2.04900
25 -5.8406 1.94693
26 0.0938 0.00000
27 0.2317 0.00000
28 0.4657 0.00000
29 0.6219 0.00000
30 0.7531 0.00000
31 1.1841 0.00000
32 1.3389 0.00000
33 1.4906 0.00000
34 1.5923 0.00000
35 1.6733 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.9747 2.00000
3 -23.6332 2.00000
4 -23.2921 2.00000
5 -14.0653 2.00000
6 -13.3966 2.00000
7 -12.5277 2.00000
8 -11.4993 2.00000
9 -10.4225 2.00000
10 -10.0044 2.00000
11 -9.4122 2.00000
12 -9.3064 2.00000
13 -8.8594 2.00000
14 -8.6926 2.00000
15 -8.3981 2.00000
16 -8.1744 2.00000
17 -7.8350 2.00000
18 -7.3141 2.00000
19 -7.2016 2.00000
20 -7.0570 2.00000
21 -6.8147 2.00000
22 -6.2575 2.00048
23 -6.1923 2.00231
24 -6.0020 2.05088
25 -5.8413 1.94911
26 0.0843 0.00000
27 0.3206 0.00000
28 0.4887 0.00000
29 0.5603 0.00000
30 0.8232 0.00000
31 1.1296 0.00000
32 1.1941 0.00000
33 1.3592 0.00000
34 1.4698 0.00000
35 1.6399 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3061 2.00000
2 -23.9746 2.00000
3 -23.6334 2.00000
4 -23.2922 2.00000
5 -14.0654 2.00000
6 -13.3964 2.00000
7 -12.5279 2.00000
8 -11.4992 2.00000
9 -10.4233 2.00000
10 -10.0043 2.00000
11 -9.4114 2.00000
12 -9.3059 2.00000
13 -8.8601 2.00000
14 -8.6934 2.00000
15 -8.3974 2.00000
16 -8.1743 2.00000
17 -7.8359 2.00000
18 -7.3145 2.00000
19 -7.2011 2.00000
20 -7.0556 2.00000
21 -6.8133 2.00000
22 -6.2582 2.00047
23 -6.1934 2.00226
24 -6.0055 2.04927
25 -5.8371 1.93580
26 0.0680 0.00000
27 0.2733 0.00000
28 0.4092 0.00000
29 0.6599 0.00000
30 0.8795 0.00000
31 1.0599 0.00000
32 1.2770 0.00000
33 1.4423 0.00000
34 1.5289 0.00000
35 1.6422 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3062 2.00000
2 -23.9746 2.00000
3 -23.6332 2.00000
4 -23.2922 2.00000
5 -14.0662 2.00000
6 -13.3966 2.00000
7 -12.5254 2.00000
8 -11.4993 2.00000
9 -10.4267 2.00000
10 -10.0047 2.00000
11 -9.4132 2.00000
12 -9.2987 2.00000
13 -8.8602 2.00000
14 -8.6927 2.00000
15 -8.3968 2.00000
16 -8.1732 2.00000
17 -7.8356 2.00000
18 -7.3179 2.00000
19 -7.2048 2.00000
20 -7.0571 2.00000
21 -6.8154 2.00000
22 -6.2587 2.00046
23 -6.1891 2.00249
24 -6.0022 2.05080
25 -5.8454 1.96146
26 0.1694 0.00000
27 0.2629 0.00000
28 0.5321 0.00000
29 0.6662 0.00000
30 0.8397 0.00000
31 0.9839 0.00000
32 1.2175 0.00000
33 1.3588 0.00000
34 1.5538 0.00000
35 1.8068 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3057 2.00000
2 -23.9742 2.00000
3 -23.6329 2.00000
4 -23.2918 2.00000
5 -14.0652 2.00000
6 -13.3963 2.00000
7 -12.5275 2.00000
8 -11.4988 2.00000
9 -10.4218 2.00000
10 -10.0044 2.00000
11 -9.4124 2.00000
12 -9.3057 2.00000
13 -8.8586 2.00000
14 -8.6925 2.00000
15 -8.3969 2.00000
16 -8.1742 2.00000
17 -7.8358 2.00000
18 -7.3136 2.00000
19 -7.2008 2.00000
20 -7.0564 2.00000
21 -6.8133 2.00000
22 -6.2574 2.00048
23 -6.1918 2.00234
24 -6.0014 2.05117
25 -5.8415 1.94985
26 0.1323 0.00000
27 0.3187 0.00000
28 0.4849 0.00000
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31 1.1484 0.00000
32 1.2247 0.00000
33 1.3677 0.00000
34 1.4225 0.00000
35 1.7096 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
13.670 -16.749 -0.048 -0.020 0.008 0.061 0.025 -0.011
-16.749 20.551 0.062 0.025 -0.011 -0.078 -0.032 0.014
-0.048 0.062 -10.247 0.015 -0.039 12.657 -0.020 0.052
-0.020 0.025 0.015 -10.246 0.063 -0.020 12.656 -0.084
0.008 -0.011 -0.039 0.063 -10.325 0.052 -0.084 12.761
0.061 -0.078 12.657 -0.020 0.052 -15.553 0.027 -0.070
0.025 -0.032 -0.020 12.656 -0.084 0.027 -15.551 0.113
-0.011 0.014 0.052 -0.084 12.761 -0.070 0.113 -15.693
total augmentation occupancy for first ion, spin component: 1
3.000 0.567 0.169 0.068 -0.030 0.068 0.028 -0.012
0.567 0.139 0.158 0.064 -0.027 0.031 0.013 -0.005
0.169 0.158 2.278 -0.031 0.077 0.289 -0.021 0.053
0.068 0.064 -0.031 2.286 -0.121 -0.021 0.289 -0.086
-0.030 -0.027 0.077 -0.121 2.433 0.053 -0.086 0.396
0.068 0.031 0.289 -0.021 0.053 0.041 -0.006 0.015
0.028 0.013 -0.021 0.289 -0.086 -0.006 0.042 -0.024
-0.012 -0.005 0.053 -0.086 0.396 0.015 -0.024 0.072
------------------------ 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 -88.55322 1169.69546 -106.74599 -59.10653 -73.99035 -658.42218
Hartree 703.67810 1532.82285 709.86605 -42.19994 -49.43374 -471.55187
E(xc) -204.55488 -203.34593 -204.54885 -0.04281 -0.06105 -0.42292
Local -1209.96575 -3236.48444 -1199.74690 97.43312 122.68488 1116.34469
n-local 16.44037 15.89417 16.24266 -0.21122 -0.11083 0.26826
augment 8.18011 5.51053 8.17990 0.23755 0.04135 0.53067
Kinetic 764.52942 705.77923 766.69069 4.08067 0.92163 12.70814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.7127921 -2.5950758 -2.5293836 0.1908336 0.0518824 -0.5452089
in kB -4.3463741 -4.1577715 -4.0525210 0.3057493 0.0831249 -0.8735214
external PRESSURE = -4.1855555 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
-----------------------------------------------------------------------------------------------
-.448E+02 0.194E+03 0.613E+02 0.483E+02 -.214E+03 -.695E+02 -.343E+01 0.199E+02 0.815E+01 0.225E-03 -.410E-03 0.351E-04
-.406E+02 -.386E+02 0.135E+03 0.272E+02 0.350E+02 -.144E+03 0.135E+02 0.342E+01 0.892E+01 0.743E-03 0.178E-03 0.275E-03
0.381E+02 0.656E+02 -.157E+03 -.280E+02 -.696E+02 0.169E+03 -.100E+02 0.396E+01 -.118E+02 -.220E-04 -.167E-03 -.633E-04
0.535E+02 -.131E+03 0.289E+02 -.400E+02 0.110E+03 -.551E+02 -.135E+02 0.212E+02 0.264E+02 0.115E-03 0.207E-03 0.105E-03
0.111E+03 0.141E+03 -.953E+01 -.114E+03 -.143E+03 0.910E+01 0.274E+01 0.215E+01 0.335E+00 0.222E-03 0.765E-04 0.124E-03
-.168E+03 0.612E+02 0.373E+02 0.172E+03 -.616E+02 -.370E+02 -.359E+01 0.395E+00 -.310E+00 0.381E-03 -.106E-02 0.304E-03
0.982E+02 -.577E+02 -.150E+03 -.100E+03 0.594E+02 0.152E+03 0.212E+01 -.161E+01 -.274E+01 0.382E-04 -.251E-03 0.712E-04
-.466E+02 -.146E+03 0.542E+02 0.473E+02 0.150E+03 -.550E+02 -.872E+00 -.399E+01 0.746E+00 0.100E-03 0.105E-02 -.109E-04
0.968E+01 0.426E+02 -.273E+02 -.969E+01 -.451E+02 0.292E+02 0.384E-01 0.257E+01 -.185E+01 0.894E-05 -.255E-04 -.291E-04
0.452E+02 0.157E+02 0.272E+02 -.477E+02 -.157E+02 -.292E+02 0.245E+01 -.384E-01 0.199E+01 0.631E-05 -.170E-04 0.321E-04
-.325E+02 0.236E+02 0.370E+02 0.339E+02 -.249E+02 -.393E+02 -.144E+01 0.136E+01 0.245E+01 0.384E-04 -.906E-04 0.227E-04
-.450E+02 0.259E+01 -.288E+02 0.469E+02 -.218E+01 0.311E+02 -.193E+01 -.384E+00 -.239E+01 0.311E-04 -.569E-04 -.516E-05
0.499E+02 -.515E+01 -.171E+02 -.532E+02 0.508E+01 0.174E+02 0.318E+01 0.842E-01 -.238E+00 -.324E-05 -.134E-04 0.158E-04
-.880E+01 -.172E+02 -.477E+02 0.102E+02 0.181E+02 0.505E+02 -.141E+01 -.893E+00 -.273E+01 -.181E-05 0.158E-04 -.333E-05
0.259E+02 -.303E+02 0.256E+02 -.287E+02 0.315E+02 -.261E+02 0.290E+01 -.108E+01 0.418E+00 0.572E-04 0.834E-04 0.214E-04
-.252E+02 -.229E+02 0.337E+02 0.271E+02 0.239E+02 -.362E+02 -.173E+01 -.937E+00 0.243E+01 0.135E-04 0.911E-04 -.424E-05
-.296E+02 -.289E+02 -.237E+02 0.308E+02 0.300E+02 0.263E+02 -.128E+01 -.103E+01 -.264E+01 -.272E-04 0.682E-04 -.217E-04
0.207E+02 -.105E+03 -.640E+01 -.218E+02 0.114E+03 0.669E+01 0.992E+00 -.854E+01 -.196E+00 0.180E-04 0.142E-03 0.282E-04
-----------------------------------------------------------------------------------------------
0.113E+02 -.366E+02 -.269E+02 -.355E-13 0.000E+00 -.355E-13 -.112E+02 0.366E+02 0.269E+02 0.194E-02 -.181E-03 0.898E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67610 2.33550 4.82476 0.020205 0.090610 0.016432
5.26805 4.78843 3.87487 0.106250 -0.212299 -0.027097
3.25899 3.68285 6.70785 0.075715 -0.014566 0.058889
3.17123 6.16582 5.85054 -0.008884 -0.557280 0.161960
3.30081 2.37396 5.72639 -0.014826 -0.095472 -0.092733
5.88716 3.34262 4.33569 0.004728 0.051559 0.016499
2.71510 5.17415 7.10045 0.046198 0.094968 -0.145188
5.32151 6.43673 3.86306 -0.182550 -0.026284 -0.070618
3.28184 1.16086 6.58869 0.030093 -0.003231 -0.020902
2.13748 2.39259 4.79698 -0.035418 0.010907 0.005147
6.56984 2.69509 3.17416 -0.099622 0.049106 0.107742
6.82518 3.53395 5.48687 -0.023230 0.027064 -0.092526
1.23789 5.13835 7.21766 -0.144021 0.010125 0.054495
3.36224 5.59219 8.36792 0.017112 -0.005148 0.096064
3.94969 6.97990 3.65803 0.125819 0.049758 -0.081443
6.15230 6.87666 2.71492 0.184658 0.022268 -0.131766
5.93688 6.93846 5.12171 0.007395 0.078866 0.057410
3.04855 7.11707 5.90000 -0.109621 0.429048 0.087635
-----------------------------------------------------------------------------------
total drift: 0.013966 -0.016483 0.023048
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.2934178763 eV
energy without entropy= -90.3174536903 energy(sigma->0) = -90.30142981
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.967 0.005 4.210
2 1.232 2.977 0.005 4.213
3 1.233 2.985 0.005 4.222
4 1.244 2.958 0.010 4.212
5 0.671 0.958 0.309 1.937
6 0.669 0.952 0.304 1.925
7 0.674 0.964 0.302 1.940
8 0.687 0.977 0.206 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.151 0.001 0.000 0.152
12 0.151 0.001 0.000 0.152
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.151 0.001 0.000 0.152
16 0.153 0.001 0.000 0.153
17 0.151 0.001 0.000 0.152
18 0.156 0.006 0.000 0.163
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 161.860
User time (sec): 160.952
System time (sec): 0.908
Elapsed time (sec): 162.049
Maximum memory used (kb): 886464.
Average memory used (kb): N/A
Minor page faults: 168568
Major page faults: 0
Voluntary context switches: 4216