./iterations/neb0_image04_iter271_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:09:05
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.468 0.263 0.492- 5 1.63 6 1.63
2 0.563 0.506 0.431- 6 1.63 8 1.64
3 0.280 0.349 0.669- 5 1.63 7 1.64
4 0.222 0.577 0.552- 18 0.97 7 1.66
5 0.327 0.230 0.568- 9 1.48 10 1.49 3 1.63 1 1.63
6 0.600 0.348 0.449- 11 1.48 12 1.48 2 1.63 1 1.63
7 0.236 0.504 0.699- 14 1.49 13 1.49 3 1.64 4 1.66
8 0.587 0.666 0.402- 15 1.49 16 1.49 17 1.49 2 1.64
9 0.344 0.107 0.649- 5 1.48
10 0.222 0.214 0.464- 5 1.49
11 0.649 0.295 0.320- 6 1.48
12 0.701 0.334 0.556- 6 1.48
13 0.107 0.503 0.774- 7 1.49
14 0.342 0.569 0.781- 7 1.49
15 0.466 0.742 0.445- 8 1.49
16 0.612 0.686 0.257- 8 1.49
17 0.705 0.714 0.480- 8 1.49
18 0.181 0.665 0.545- 4 0.97
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.467916510 0.262681600 0.492290740
0.562566270 0.506196960 0.430987330
0.279967460 0.348599740 0.668857510
0.221784830 0.577375620 0.551843330
0.327020430 0.230179220 0.567539810
0.599586210 0.348456970 0.448854470
0.235958400 0.503862260 0.699445560
0.586793560 0.666076110 0.402036430
0.343926600 0.107157400 0.648686580
0.221679650 0.213810930 0.463892150
0.648857840 0.295330340 0.319642680
0.701393570 0.333989250 0.555928810
0.106776110 0.503315850 0.774126520
0.342453660 0.568765940 0.780833220
0.466125400 0.741676250 0.444575670
0.611543540 0.685894980 0.256500810
0.704659340 0.714484890 0.479719220
0.181076550 0.664663450 0.545297470
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)
0.46791651 0.26268160 0.49229074
0.56256627 0.50619696 0.43098733
0.27996746 0.34859974 0.66885751
0.22178483 0.57737562 0.55184333
0.32702043 0.23017922 0.56753981
0.59958621 0.34845697 0.44885447
0.23595840 0.50386226 0.69944556
0.58679356 0.66607611 0.40203643
0.34392660 0.10715740 0.64868658
0.22167965 0.21381093 0.46389215
0.64885784 0.29533034 0.31964268
0.70139357 0.33398925 0.55592881
0.10677611 0.50331585 0.77412652
0.34245366 0.56876594 0.78083322
0.46612540 0.74167625 0.44457567
0.61154354 0.68589498 0.25650081
0.70465934 0.71448489 0.47971922
0.18107655 0.66466345 0.54529747
position of ions in cartesian coordinates (Angst):
4.67916510 2.62681600 4.92290740
5.62566270 5.06196960 4.30987330
2.79967460 3.48599740 6.68857510
2.21784830 5.77375620 5.51843330
3.27020430 2.30179220 5.67539810
5.99586210 3.48456970 4.48854470
2.35958400 5.03862260 6.99445560
5.86793560 6.66076110 4.02036430
3.43926600 1.07157400 6.48686580
2.21679650 2.13810930 4.63892150
6.48857840 2.95330340 3.19642680
7.01393570 3.33989250 5.55928810
1.06776110 5.03315850 7.74126520
3.42453660 5.68765940 7.80833220
4.66125400 7.41676250 4.44575670
6.11543540 6.85894980 2.56500810
7.04659340 7.14484890 4.79719220
1.81076550 6.64663450 5.45297470
--------------------------------------------------------------------------------------------------------
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 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1338
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3671607E+03 (-0.1431209E+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 = 865.19441619
-Hartree energ DENC = -2657.32843100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01004287
eigenvalues EBANDS = -273.29547740
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.16073087 eV
energy without entropy = 367.15068800 energy(sigma->0) = 367.15738325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3666407E+03 (-0.3556142E+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 = 865.19441619
-Hartree energ DENC = -2657.32843100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00296203
eigenvalues EBANDS = -639.92904885
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.52007858 eV
energy without entropy = 0.51711655 energy(sigma->0) = 0.51909123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9672785E+02 (-0.9644110E+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 = 865.19441619
-Hartree energ DENC = -2657.32843100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02437745
eigenvalues EBANDS = -736.67831840
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.20777555 eV
energy without entropy = -96.23215300 energy(sigma->0) = -96.21590137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4213534E+01 (-0.4205364E+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 = 865.19441619
-Hartree energ DENC = -2657.32843100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02868721
eigenvalues EBANDS = -740.89616210
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.42130949 eV
energy without entropy = -100.44999669 energy(sigma->0) = -100.43087189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8161862E-01 (-0.8159153E-01)
number of electron 50.0000112 magnetization
augmentation part 2.6923232 magnetization
Broyden mixing:
rms(total) = 0.22494E+01 rms(broyden)= 0.22484E+01
rms(prec ) = 0.27630E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2657.32843100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.85536223
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02862608
eigenvalues EBANDS = -740.97771959
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.50292810 eV
energy without entropy = -100.53155418 energy(sigma->0) = -100.51247013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) : 0.8794482E+01 (-0.3143376E+01)
number of electron 50.0000091 magnetization
augmentation part 2.1299192 magnetization
Broyden mixing:
rms(total) = 0.11805E+01 rms(broyden)= 0.11801E+01
rms(prec ) = 0.13187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
1.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2762.13961761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.66786923
PAW double counting = 3135.00197602 -3073.45586247
entropy T*S EENTRO = 0.02631944
eigenvalues EBANDS = -632.63869855
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.70844655 eV
energy without entropy = -91.73476599 energy(sigma->0) = -91.71721970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8689002E+00 (-0.1829901E+00)
number of electron 50.0000090 magnetization
augmentation part 2.0431854 magnetization
Broyden mixing:
rms(total) = 0.48603E+00 rms(broyden)= 0.48593E+00
rms(prec ) = 0.59726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.1219 1.3985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2789.29297307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.81144635
PAW double counting = 4801.25262383 -4739.84197279
entropy T*S EENTRO = 0.02506745
eigenvalues EBANDS = -606.62330552
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.83954637 eV
energy without entropy = -90.86461382 energy(sigma->0) = -90.84790218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4151850E+00 (-0.5467839E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0628079 magnetization
Broyden mixing:
rms(total) = 0.17817E+00 rms(broyden)= 0.17815E+00
rms(prec ) = 0.24343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
2.1491 1.0758 1.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2805.10859844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.08757195
PAW double counting = 5529.37187321 -5467.97430519
entropy T*S EENTRO = 0.02498704
eigenvalues EBANDS = -591.65545731
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.42436136 eV
energy without entropy = -90.44934840 energy(sigma->0) = -90.43269037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9305857E-01 (-0.1756499E-01)
number of electron 50.0000091 magnetization
augmentation part 2.0710919 magnetization
Broyden mixing:
rms(total) = 0.53819E-01 rms(broyden)= 0.53783E-01
rms(prec ) = 0.10242E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3669
2.2439 1.1546 1.1546 0.9146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2820.31858711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.06693868
PAW double counting = 5863.95164622 -5802.60755405
entropy T*S EENTRO = 0.02575586
eigenvalues EBANDS = -577.27906976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33130279 eV
energy without entropy = -90.35705865 energy(sigma->0) = -90.33988808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1121460E-01 (-0.3803471E-02)
number of electron 50.0000091 magnetization
augmentation part 2.0616371 magnetization
Broyden mixing:
rms(total) = 0.34093E-01 rms(broyden)= 0.34080E-01
rms(prec ) = 0.68041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3876
2.1458 1.8381 1.0587 1.0587 0.8368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2826.89734011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36205024
PAW double counting = 5895.68634653 -5834.36086857
entropy T*S EENTRO = 0.02525289
eigenvalues EBANDS = -570.96509656
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32008819 eV
energy without entropy = -90.34534109 energy(sigma->0) = -90.32850583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.1916233E-02 (-0.7087560E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0594052 magnetization
Broyden mixing:
rms(total) = 0.18222E-01 rms(broyden)= 0.18210E-01
rms(prec ) = 0.44460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
2.3809 2.3809 0.9131 0.9131 1.0751 1.0751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2830.66707852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45412965
PAW double counting = 5866.40064391 -5805.05348250
entropy T*S EENTRO = 0.02489137
eigenvalues EBANDS = -567.31067571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32200443 eV
energy without entropy = -90.34689579 energy(sigma->0) = -90.33030155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 621
total energy-change (2. order) :-0.3127397E-02 (-0.3101912E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0607773 magnetization
Broyden mixing:
rms(total) = 0.12463E-01 rms(broyden)= 0.12442E-01
rms(prec ) = 0.28121E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
2.4957 2.4957 1.1704 1.1704 1.0102 0.8168 0.8168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2833.89116080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.53252464
PAW double counting = 5838.94537944 -5777.57885229
entropy T*S EENTRO = 0.02546168
eigenvalues EBANDS = -564.18805187
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32513182 eV
energy without entropy = -90.35059350 energy(sigma->0) = -90.33361905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3294055E-02 (-0.1557962E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0621790 magnetization
Broyden mixing:
rms(total) = 0.10782E-01 rms(broyden)= 0.10768E-01
rms(prec ) = 0.20726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5073
3.1625 2.4473 1.6192 1.1383 1.1383 1.0276 0.7624 0.7624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2835.20121151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.54366729
PAW double counting = 5824.70806479 -5763.33074484
entropy T*S EENTRO = 0.02495949
eigenvalues EBANDS = -562.90272848
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.32842588 eV
energy without entropy = -90.35338537 energy(sigma->0) = -90.33674571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 692
total energy-change (2. order) :-0.3478744E-02 (-0.1686798E-03)
number of electron 50.0000091 magnetization
augmentation part 2.0611981 magnetization
Broyden mixing:
rms(total) = 0.46951E-02 rms(broyden)= 0.46815E-02
rms(prec ) = 0.10104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
3.9985 2.4971 1.9966 1.1257 1.1257 0.9727 0.9727 0.7305 0.7305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2836.93001744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57488161
PAW double counting = 5826.55730469 -5765.17954437
entropy T*S EENTRO = 0.02522561
eigenvalues EBANDS = -561.20932212
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33190462 eV
energy without entropy = -90.35713024 energy(sigma->0) = -90.34031316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1890739E-02 (-0.4250565E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0606299 magnetization
Broyden mixing:
rms(total) = 0.39008E-02 rms(broyden)= 0.38998E-02
rms(prec ) = 0.73562E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7103
4.7535 2.6307 2.3937 1.1874 1.1874 1.2429 1.2429 0.9872 0.7384 0.7384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.33737613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57481251
PAW double counting = 5826.14868785 -5764.76983224
entropy T*S EENTRO = 0.02514711
eigenvalues EBANDS = -560.80480184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33379536 eV
energy without entropy = -90.35894247 energy(sigma->0) = -90.34217773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 702
total energy-change (2. order) :-0.2823031E-02 (-0.8790547E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0610478 magnetization
Broyden mixing:
rms(total) = 0.40969E-02 rms(broyden)= 0.40944E-02
rms(prec ) = 0.58330E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6902
5.4780 2.6904 2.2385 1.5796 1.0499 1.0499 1.0383 1.0383 0.9504 0.7395
0.7395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.61370518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.57030051
PAW double counting = 5826.08501956 -5764.70571331
entropy T*S EENTRO = 0.02516873
eigenvalues EBANDS = -560.52725609
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33661839 eV
energy without entropy = -90.36178712 energy(sigma->0) = -90.34500797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4446886E-03 (-0.1374837E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0608565 magnetization
Broyden mixing:
rms(total) = 0.26234E-02 rms(broyden)= 0.26225E-02
rms(prec ) = 0.38174E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6755
5.6952 2.8111 2.2506 1.7393 0.9963 0.9963 1.1383 1.1383 0.9879 0.8857
0.7338 0.7338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.59938168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56727386
PAW double counting = 5825.46366718 -5764.08448935
entropy T*S EENTRO = 0.02511562
eigenvalues EBANDS = -560.53881610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33706308 eV
energy without entropy = -90.36217871 energy(sigma->0) = -90.34543496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) :-0.5787131E-03 (-0.2546407E-04)
number of electron 50.0000091 magnetization
augmentation part 2.0607423 magnetization
Broyden mixing:
rms(total) = 0.17022E-02 rms(broyden)= 0.16991E-02
rms(prec ) = 0.25277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7509
6.4187 2.9666 2.5019 1.6812 1.4822 1.0038 1.0038 1.1641 1.1641 0.9531
0.9531 0.7343 0.7343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.61251241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56570058
PAW double counting = 5826.23417912 -5764.85490407
entropy T*S EENTRO = 0.02511565
eigenvalues EBANDS = -560.52478805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33764180 eV
energy without entropy = -90.36275744 energy(sigma->0) = -90.34601368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 708
total energy-change (2. order) :-0.4448043E-03 (-0.7400885E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0609106 magnetization
Broyden mixing:
rms(total) = 0.70439E-03 rms(broyden)= 0.70365E-03
rms(prec ) = 0.10634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7902
6.8801 3.5469 2.4758 2.2008 0.9696 0.9696 1.1336 1.1336 1.2933 1.0347
0.9760 0.9760 0.7362 0.7362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.60051914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56441475
PAW double counting = 5826.27734932 -5764.89797519
entropy T*S EENTRO = 0.02512631
eigenvalues EBANDS = -560.53605002
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33808660 eV
energy without entropy = -90.36321291 energy(sigma->0) = -90.34646204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 482
total energy-change (2. order) :-0.1501814E-03 (-0.1595873E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0609167 magnetization
Broyden mixing:
rms(total) = 0.43305E-03 rms(broyden)= 0.43290E-03
rms(prec ) = 0.64523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8673
7.3762 4.0332 2.5031 2.3877 1.5230 1.5230 0.9853 0.9853 1.1706 1.1706
1.0145 0.9330 0.9330 0.7356 0.7356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.59719577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56370546
PAW double counting = 5826.16759447 -5764.78822085
entropy T*S EENTRO = 0.02512796
eigenvalues EBANDS = -560.53881544
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33823678 eV
energy without entropy = -90.36336475 energy(sigma->0) = -90.34661277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 484
total energy-change (2. order) :-0.1038415E-03 (-0.1889811E-05)
number of electron 50.0000091 magnetization
augmentation part 2.0608192 magnetization
Broyden mixing:
rms(total) = 0.37532E-03 rms(broyden)= 0.37506E-03
rms(prec ) = 0.50836E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8106
7.4535 4.2373 2.5723 2.4302 0.9904 0.9904 1.4082 1.4082 1.1898 1.1898
0.7345 0.7345 0.9865 0.8768 0.8768 0.8905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.60173848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56426045
PAW double counting = 5826.47888644 -5765.09970190
entropy T*S EENTRO = 0.02512995
eigenvalues EBANDS = -560.53474446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33834062 eV
energy without entropy = -90.36347057 energy(sigma->0) = -90.34671727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1494378E-04 (-0.1537546E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0608039 magnetization
Broyden mixing:
rms(total) = 0.30517E-03 rms(broyden)= 0.30515E-03
rms(prec ) = 0.40751E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8385
7.6643 4.4533 2.6491 2.4274 1.8532 1.2814 1.2814 0.9756 0.9756 1.1407
1.1407 1.0407 0.9872 0.9872 0.9258 0.7357 0.7357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.59828058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56420634
PAW double counting = 5826.40678816 -5765.02758896
entropy T*S EENTRO = 0.02512819
eigenvalues EBANDS = -560.53817610
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33835557 eV
energy without entropy = -90.36348375 energy(sigma->0) = -90.34673163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 398
total energy-change (2. order) :-0.1282861E-04 (-0.4451555E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0608500 magnetization
Broyden mixing:
rms(total) = 0.19084E-03 rms(broyden)= 0.19052E-03
rms(prec ) = 0.25549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8557
7.7796 4.8377 2.8899 2.4959 2.1666 1.0407 1.0407 0.9792 0.9792 1.1549
1.1549 1.2390 1.2390 1.0688 0.9326 0.9326 0.7359 0.7359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.58992267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56389189
PAW double counting = 5826.14208523 -5764.76279640
entropy T*S EENTRO = 0.02512424
eigenvalues EBANDS = -560.54631805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33836839 eV
energy without entropy = -90.36349263 energy(sigma->0) = -90.34674314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 468
total energy-change (2. order) :-0.4856682E-05 (-0.1157418E-06)
number of electron 50.0000091 magnetization
augmentation part 2.0608500 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 865.19441619
-Hartree energ DENC = -2837.59220721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.56408125
PAW double counting = 5826.13191572 -5764.75267792
entropy T*S EENTRO = 0.02512550
eigenvalues EBANDS = -560.54417797
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.33837325 eV
energy without entropy = -90.36349875 energy(sigma->0) = -90.34674842
--------------------------------------------------------------------------------------------------------
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 -79.6976 2 -79.6218 3 -79.5976 4 -79.5351 5 -93.0158
6 -93.0419 7 -92.9440 8 -92.6895 9 -39.6143 10 -39.5166
11 -39.5997 12 -39.5720 13 -39.4852 14 -39.4454 15 -39.6516
16 -39.6481 17 -39.6375 18 -43.9990
E-fermi : -5.6715 XC(G=0): -2.6759 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1887 2.00000
2 -23.9705 2.00000
3 -23.6024 2.00000
4 -23.3212 2.00000
5 -14.1730 2.00000
6 -13.4617 2.00000
7 -12.5354 2.00000
8 -11.5188 2.00000
9 -10.4359 2.00000
10 -9.8504 2.00000
11 -9.4431 2.00000
12 -9.2902 2.00000
13 -8.8033 2.00000
14 -8.5598 2.00000
15 -8.4943 2.00000
16 -8.0563 2.00000
17 -7.8721 2.00000
18 -7.3678 2.00000
19 -7.2085 2.00000
20 -7.0852 2.00000
21 -6.7314 2.00000
22 -6.4136 2.00000
23 -6.1837 2.00176
24 -5.8734 2.05215
25 -5.8185 1.94295
26 -0.0937 0.00000
27 0.1413 0.00000
28 0.4798 0.00000
29 0.6716 0.00000
30 0.9921 0.00000
31 1.1986 0.00000
32 1.3938 0.00000
33 1.5064 0.00000
34 1.6209 0.00000
35 1.6969 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9710 2.00000
3 -23.6030 2.00000
4 -23.3216 2.00000
5 -14.1732 2.00000
6 -13.4622 2.00000
7 -12.5356 2.00000
8 -11.5198 2.00000
9 -10.4344 2.00000
10 -9.8513 2.00000
11 -9.4426 2.00000
12 -9.2939 2.00000
13 -8.8035 2.00000
14 -8.5571 2.00000
15 -8.4952 2.00000
16 -8.0579 2.00000
17 -7.8731 2.00000
18 -7.3677 2.00000
19 -7.2084 2.00000
20 -7.0863 2.00000
21 -6.7340 2.00000
22 -6.4158 2.00000
23 -6.1839 2.00175
24 -5.8717 2.05050
25 -5.8234 1.95792
26 0.1038 0.00000
27 0.2057 0.00000
28 0.4392 0.00000
29 0.5878 0.00000
30 0.9671 0.00000
31 1.0311 0.00000
32 1.3992 0.00000
33 1.4544 0.00000
34 1.5921 0.00000
35 1.6104 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.1892 2.00000
2 -23.9709 2.00000
3 -23.6028 2.00000
4 -23.3219 2.00000
5 -14.1728 2.00000
6 -13.4622 2.00000
7 -12.5370 2.00000
8 -11.5192 2.00000
9 -10.4313 2.00000
10 -9.8528 2.00000
11 -9.4495 2.00000
12 -9.2903 2.00000
13 -8.8019 2.00000
14 -8.5558 2.00000
15 -8.4943 2.00000
16 -8.0583 2.00000
17 -7.8765 2.00000
18 -7.3675 2.00000
19 -7.2110 2.00000
20 -7.0841 2.00000
21 -6.7325 2.00000
22 -6.4137 2.00000
23 -6.1863 2.00165
24 -5.8737 2.05246
25 -5.8160 1.93500
26 -0.0263 0.00000
27 0.2299 0.00000
28 0.5267 0.00000
29 0.7000 0.00000
30 0.8270 0.00000
31 1.0241 0.00000
32 1.1957 0.00000
33 1.5300 0.00000
34 1.6442 0.00000
35 1.7754 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.1893 2.00000
2 -23.9710 2.00000
3 -23.6029 2.00000
4 -23.3217 2.00000
5 -14.1732 2.00000
6 -13.4620 2.00000
7 -12.5358 2.00000
8 -11.5194 2.00000
9 -10.4360 2.00000
10 -9.8509 2.00000
11 -9.4435 2.00000
12 -9.2907 2.00000
13 -8.8036 2.00000
14 -8.5603 2.00000
15 -8.4949 2.00000
16 -8.0573 2.00000
17 -7.8727 2.00000
18 -7.3683 2.00000
19 -7.2087 2.00000
20 -7.0861 2.00000
21 -6.7320 2.00000
22 -6.4142 2.00000
23 -6.1848 2.00171
24 -5.8733 2.05211
25 -5.8201 1.94784
26 -0.0453 0.00000
27 0.1700 0.00000
28 0.5847 0.00000
29 0.6896 0.00000
30 0.7287 0.00000
31 1.2255 0.00000
32 1.3629 0.00000
33 1.4646 0.00000
34 1.6436 0.00000
35 1.6669 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.1892 2.00000
2 -23.9708 2.00000
3 -23.6030 2.00000
4 -23.3218 2.00000
5 -14.1728 2.00000
6 -13.4623 2.00000
7 -12.5366 2.00000
8 -11.5198 2.00000
9 -10.4295 2.00000
10 -9.8533 2.00000
11 -9.4486 2.00000
12 -9.2936 2.00000
13 -8.8016 2.00000
14 -8.5526 2.00000
15 -8.4945 2.00000
16 -8.0596 2.00000
17 -7.8769 2.00000
18 -7.3665 2.00000
19 -7.2103 2.00000
20 -7.0844 2.00000
21 -6.7342 2.00000
22 -6.4151 2.00000
23 -6.1858 2.00167
24 -5.8712 2.04998
25 -5.8201 1.94797
26 0.1678 0.00000
27 0.2764 0.00000
28 0.5297 0.00000
29 0.6034 0.00000
30 0.8480 0.00000
31 0.9980 0.00000
32 1.2344 0.00000
33 1.3657 0.00000
34 1.4838 0.00000
35 1.6608 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9709 2.00000
3 -23.6029 2.00000
4 -23.3217 2.00000
5 -14.1728 2.00000
6 -13.4621 2.00000
7 -12.5370 2.00000
8 -11.5193 2.00000
9 -10.4311 2.00000
10 -9.8531 2.00000
11 -9.4493 2.00000
12 -9.2904 2.00000
13 -8.8017 2.00000
14 -8.5557 2.00000
15 -8.4943 2.00000
16 -8.0586 2.00000
17 -7.8765 2.00000
18 -7.3673 2.00000
19 -7.2104 2.00000
20 -7.0843 2.00000
21 -6.7325 2.00000
22 -6.4135 2.00000
23 -6.1870 2.00163
24 -5.8728 2.05155
25 -5.8168 1.93751
26 -0.0084 0.00000
27 0.2974 0.00000
28 0.5302 0.00000
29 0.7024 0.00000
30 0.8626 0.00000
31 0.9559 0.00000
32 1.3082 0.00000
33 1.4094 0.00000
34 1.5667 0.00000
35 1.6288 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.1891 2.00000
2 -23.9711 2.00000
3 -23.6031 2.00000
4 -23.3216 2.00000
5 -14.1732 2.00000
6 -13.4622 2.00000
7 -12.5356 2.00000
8 -11.5198 2.00000
9 -10.4341 2.00000
10 -9.8516 2.00000
11 -9.4426 2.00000
12 -9.2940 2.00000
13 -8.8033 2.00000
14 -8.5571 2.00000
15 -8.4952 2.00000
16 -8.0583 2.00000
17 -7.8729 2.00000
18 -7.3674 2.00000
19 -7.2077 2.00000
20 -7.0864 2.00000
21 -6.7338 2.00000
22 -6.4155 2.00000
23 -6.1844 2.00173
24 -5.8706 2.04932
25 -5.8245 1.96114
26 0.0972 0.00000
27 0.2366 0.00000
28 0.5695 0.00000
29 0.6791 0.00000
30 0.8920 0.00000
31 1.0022 0.00000
32 1.2402 0.00000
33 1.3483 0.00000
34 1.5742 0.00000
35 1.6535 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.1888 2.00000
2 -23.9705 2.00000
3 -23.6026 2.00000
4 -23.3214 2.00000
5 -14.1727 2.00000
6 -13.4621 2.00000
7 -12.5365 2.00000
8 -11.5194 2.00000
9 -10.4290 2.00000
10 -9.8533 2.00000
11 -9.4482 2.00000
12 -9.2934 2.00000
13 -8.8010 2.00000
14 -8.5523 2.00000
15 -8.4942 2.00000
16 -8.0595 2.00000
17 -7.8764 2.00000
18 -7.3656 2.00000
19 -7.2090 2.00000
20 -7.0840 2.00000
21 -6.7335 2.00000
22 -6.4144 2.00000
23 -6.1860 2.00167
24 -5.8696 2.04823
25 -5.8207 1.94979
26 0.1507 0.00000
27 0.3304 0.00000
28 0.5969 0.00000
29 0.6150 0.00000
30 0.9202 0.00000
31 1.0614 0.00000
32 1.1031 0.00000
33 1.3223 0.00000
34 1.5093 0.00000
35 1.6389 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
13.684 -16.767 -0.026 -0.016 0.004 0.033 0.020 -0.005
-16.767 20.573 0.034 0.020 -0.006 -0.042 -0.025 0.007
-0.026 0.034 -10.251 0.021 -0.055 12.662 -0.028 0.073
-0.016 0.020 0.021 -10.243 0.058 -0.028 12.652 -0.078
0.004 -0.006 -0.055 0.058 -10.348 0.073 -0.078 12.792
0.033 -0.042 12.662 -0.028 0.073 -15.559 0.037 -0.098
0.020 -0.025 -0.028 12.652 -0.078 0.037 -15.545 0.104
-0.005 0.007 0.073 -0.078 12.792 -0.098 0.104 -15.733
total augmentation occupancy for first ion, spin component: 1
3.039 0.589 0.093 0.056 -0.016 0.037 0.022 -0.006
0.589 0.142 0.085 0.051 -0.014 0.016 0.010 -0.003
0.093 0.085 2.286 -0.045 0.115 0.288 -0.029 0.075
0.056 0.051 -0.045 2.288 -0.116 -0.029 0.281 -0.079
-0.016 -0.014 0.115 -0.116 2.494 0.075 -0.079 0.421
0.037 0.016 0.288 -0.029 0.075 0.041 -0.008 0.021
0.022 0.010 -0.029 0.281 -0.079 -0.008 0.040 -0.022
-0.006 -0.003 0.075 -0.079 0.421 0.021 -0.022 0.080
------------------------ 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 343.91393 952.45818 -431.17969 -63.11359 -143.94353 -511.49909
Hartree 1082.15508 1349.11655 406.32772 -33.07728 -96.05679 -367.37125
E(xc) -204.55966 -203.51703 -204.68682 -0.13740 -0.12611 -0.28460
Local -2015.81850 -2841.91036 -570.23149 86.21353 234.52159 867.88290
n-local 15.83619 15.55354 16.47299 -0.33564 -0.06683 0.09786
augment 8.08658 5.99778 8.18578 0.65333 0.24952 0.36566
Kinetic 760.57165 712.38502 765.04574 9.75269 5.54258 10.72340
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.2816682 -2.3832629 -2.5327286 -0.0443457 0.1204286 -0.0851198
in kB -3.6556370 -3.8184099 -4.0578803 -0.0710496 0.1929480 -0.1363771
external PRESSURE = -3.8439757 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
-----------------------------------------------------------------------------------------------
-.469E+02 0.152E+03 0.581E+02 0.487E+02 -.163E+03 -.645E+02 -.174E+01 0.107E+02 0.641E+01 -.894E-04 -.885E-03 -.100E-03
-.464E+02 -.677E+02 0.541E+02 0.339E+02 0.676E+02 -.520E+02 0.124E+02 0.145E+00 -.199E+01 0.159E-03 -.154E-04 0.541E-04
0.666E+02 0.796E+02 -.154E+03 -.677E+02 -.864E+02 0.168E+03 0.105E+01 0.716E+01 -.141E+02 -.192E-03 0.835E-05 -.118E-03
0.808E+02 -.105E+03 0.985E+02 -.662E+02 0.821E+02 -.125E+03 -.145E+02 0.226E+02 0.261E+02 0.248E-03 -.230E-03 0.108E-03
0.772E+02 0.156E+03 0.694E+01 -.797E+02 -.159E+03 -.741E+01 0.227E+01 0.256E+01 0.349E+00 0.336E-03 -.534E-03 -.420E-03
-.151E+03 0.698E+02 0.412E+02 0.155E+03 -.710E+02 -.416E+02 -.381E+01 0.129E+01 0.481E+00 -.123E-04 -.110E-02 0.156E-03
0.557E+02 -.738E+02 -.154E+03 -.564E+02 0.763E+02 0.156E+03 0.749E+00 -.255E+01 -.256E+01 -.195E-03 0.699E-03 -.221E-03
-.457E+02 -.141E+03 0.462E+02 0.463E+02 0.145E+03 -.469E+02 -.586E+00 -.344E+01 0.682E+00 0.112E-04 0.992E-03 -.869E-04
0.173E+01 0.449E+02 -.252E+02 -.132E+01 -.476E+02 0.270E+02 -.359E+00 0.264E+01 -.176E+01 0.146E-04 -.792E-04 -.110E-04
0.378E+02 0.220E+02 0.325E+02 -.400E+02 -.224E+02 -.348E+02 0.225E+01 0.316E+00 0.220E+01 0.299E-04 -.457E-04 -.660E-05
-.262E+02 0.221E+02 0.422E+02 0.273E+02 -.233E+02 -.451E+02 -.107E+01 0.115E+01 0.280E+01 0.252E-04 -.139E-03 -.274E-04
-.415E+02 0.117E+02 -.275E+02 0.438E+02 -.120E+02 0.299E+02 -.217E+01 0.315E+00 -.230E+01 0.523E-04 -.829E-04 0.281E-04
0.392E+02 -.603E+01 -.335E+02 -.419E+02 0.600E+01 0.351E+02 0.271E+01 0.295E-01 -.158E+01 0.574E-05 0.129E-04 -.102E-04
-.214E+02 -.258E+02 -.398E+02 0.237E+02 0.272E+02 0.415E+02 -.226E+01 -.137E+01 -.172E+01 -.305E-04 0.635E-04 -.120E-04
0.169E+02 -.337E+02 -.370E+00 -.195E+02 0.353E+02 0.127E+01 0.256E+01 -.158E+01 -.912E+00 -.249E-04 0.130E-03 0.200E-04
-.110E+02 -.174E+02 0.407E+02 0.116E+02 0.178E+02 -.438E+02 -.514E+00 -.404E+00 0.305E+01 -.342E-05 0.120E-03 -.366E-04
-.320E+02 -.243E+02 -.138E+02 0.345E+02 0.253E+02 0.155E+02 -.243E+01 -.101E+01 -.161E+01 -.243E-04 0.806E-04 -.282E-05
0.485E+02 -.938E+02 0.134E+02 -.520E+02 0.102E+03 -.142E+02 0.352E+01 -.761E+01 0.839E+00 0.189E-03 -.308E-03 0.588E-04
-----------------------------------------------------------------------------------------------
0.193E+01 -.309E+02 -.145E+02 0.497E-13 0.711E-13 -.320E-13 -.193E+01 0.309E+02 0.144E+02 0.499E-03 -.131E-02 -.628E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67917 2.62682 4.92291 0.049612 -0.035538 -0.051895
5.62566 5.06197 4.30987 -0.060773 0.032184 0.047246
2.79967 3.48600 6.68858 -0.030582 0.356882 0.285687
2.21785 5.77376 5.51843 0.017098 -0.178890 0.012336
3.27020 2.30179 5.67540 -0.243128 -0.084734 -0.115239
5.99586 3.48457 4.48854 0.101502 0.050234 0.005582
2.35958 5.03862 6.99446 0.032351 -0.113788 -0.064396
5.86794 6.66076 4.02036 0.027368 -0.061018 0.030557
3.43927 1.07157 6.48687 0.045725 -0.071185 0.023977
2.21680 2.13811 4.63892 -0.004199 -0.077299 -0.071429
6.48858 2.95330 3.19643 0.016347 -0.070774 -0.103761
7.01394 3.33989 5.55929 0.094371 0.005440 0.070784
1.06776 5.03316 7.74127 0.009488 -0.001027 -0.039546
3.42454 5.68766 7.80833 0.030894 -0.021550 0.020749
4.66125 7.41676 4.44576 -0.050952 0.034417 -0.008187
6.11544 6.85895 2.56501 0.008160 0.053164 -0.048619
7.04659 7.14485 4.79719 0.038262 0.012996 -0.000213
1.81077 6.64663 5.45297 -0.081545 0.170487 0.006367
-----------------------------------------------------------------------------------
total drift: 0.004189 0.005169 -0.015496
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.3383732515 eV
energy without entropy= -90.3634987503 energy(sigma->0) = -90.34674842
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.990 0.004 4.227
2 1.230 2.987 0.004 4.221
3 1.233 2.986 0.005 4.223
4 1.243 2.952 0.010 4.206
5 0.670 0.965 0.321 1.956
6 0.669 0.965 0.320 1.955
7 0.672 0.958 0.300 1.930
8 0.686 0.980 0.207 1.873
9 0.153 0.001 0.000 0.154
10 0.152 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.153 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.151 0.001 0.000 0.152
18 0.155 0.006 0.000 0.161
--------------------------------------------------
tot 9.16 15.80 1.17 26.13
total amount of memory used by VASP MPI-rank0 218264. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1514. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.848
User time (sec): 161.944
System time (sec): 0.904
Elapsed time (sec): 163.065
Maximum memory used (kb): 889984.
Average memory used (kb): N/A
Minor page faults: 181420
Major page faults: 0
Voluntary context switches: 3621