./iterations/neb0_image04_iter131_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 02:35:29
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 0.466 0.240 0.489- 5 1.64 6 1.65
2 0.526 0.491 0.408- 6 1.64 8 1.65
3 0.314 0.354 0.681- 7 1.64 5 1.65
4 0.334 0.601 0.575- 18 0.97 7 1.65
5 0.328 0.228 0.575- 9 1.49 10 1.50 1 1.64 3 1.65
6 0.587 0.342 0.441- 11 1.49 12 1.49 2 1.64 1 1.65
7 0.275 0.511 0.701- 14 1.48 13 1.48 3 1.64 4 1.65
8 0.535 0.655 0.402- 16 1.48 17 1.49 15 1.50 2 1.65
9 0.331 0.102 0.655- 5 1.49
10 0.209 0.229 0.483- 5 1.50
11 0.645 0.280 0.319- 6 1.49
12 0.687 0.354 0.551- 6 1.49
13 0.128 0.527 0.703- 7 1.48
14 0.341 0.557 0.826- 7 1.48
15 0.409 0.736 0.398- 8 1.50
16 0.595 0.686 0.270- 8 1.48
17 0.620 0.704 0.514- 8 1.49
18 0.281 0.674 0.540- 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)
0.466154390 0.240221150 0.488738870
0.525935190 0.490714720 0.407897270
0.314486510 0.353853840 0.680943850
0.333562110 0.601383630 0.575331400
0.327520810 0.228091590 0.575026320
0.586673980 0.341769770 0.440884760
0.275310180 0.511359650 0.701125120
0.535325150 0.655434700 0.401911600
0.331485020 0.102172820 0.655009380
0.209449210 0.229184060 0.483043570
0.644615240 0.279779990 0.318901750
0.686506180 0.354258920 0.550707600
0.127804270 0.527353800 0.703017000
0.340547710 0.557155310 0.826000980
0.409076340 0.735869110 0.398112490
0.595198960 0.685777410 0.269945040
0.619642920 0.703861130 0.514396300
0.280791880 0.674276330 0.540064720
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)
0.46615439 0.24022115 0.48873887
0.52593519 0.49071472 0.40789727
0.31448651 0.35385384 0.68094385
0.33356211 0.60138363 0.57533140
0.32752081 0.22809159 0.57502632
0.58667398 0.34176977 0.44088476
0.27531018 0.51135965 0.70112512
0.53532515 0.65543470 0.40191160
0.33148502 0.10217282 0.65500938
0.20944921 0.22918406 0.48304357
0.64461524 0.27977999 0.31890175
0.68650618 0.35425892 0.55070760
0.12780427 0.52735380 0.70301700
0.34054771 0.55715531 0.82600098
0.40907634 0.73586911 0.39811249
0.59519896 0.68577741 0.26994504
0.61964292 0.70386113 0.51439630
0.28079188 0.67427633 0.54006472
position of ions in cartesian coordinates (Angst):
4.66154390 2.40221150 4.88738870
5.25935190 4.90714720 4.07897270
3.14486510 3.53853840 6.80943850
3.33562110 6.01383630 5.75331400
3.27520810 2.28091590 5.75026320
5.86673980 3.41769770 4.40884760
2.75310180 5.11359650 7.01125120
5.35325150 6.55434700 4.01911600
3.31485020 1.02172820 6.55009380
2.09449210 2.29184060 4.83043570
6.44615240 2.79779990 3.18901750
6.86506180 3.54258920 5.50707600
1.27804270 5.27353800 7.03017000
3.40547710 5.57155310 8.26000980
4.09076340 7.35869110 3.98112490
5.95198960 6.85777410 2.69945040
6.19642920 7.03861130 5.14396300
2.80791880 6.74276330 5.40064720
--------------------------------------------------------------------------------------------------------
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 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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 1346
Maximum index for augmentation-charges 4065 (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) : 0.3695463E+03 (-0.1431476E+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 = 1024.00734801
-Hartree energ DENC = -2817.03141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00185384
eigenvalues EBANDS = -270.29358430
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.54628644 eV
energy without entropy = 369.54814028 energy(sigma->0) = 369.54690439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 850
total energy-change (2. order) :-0.3649804E+03 (-0.3518088E+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 = 1024.00734801
-Hartree energ DENC = -2817.03141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00184390
eigenvalues EBANDS = -635.27768444
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.56588403 eV
energy without entropy = 4.56404014 energy(sigma->0) = 4.56526940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 682
total energy-change (2. order) :-0.1000520E+03 (-0.9972386E+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 = 1024.00734801
-Hartree energ DENC = -2817.03141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02414262
eigenvalues EBANDS = -735.35193589
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48606870 eV
energy without entropy = -95.51021132 energy(sigma->0) = -95.49411624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4474134E+01 (-0.4462894E+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 = 1024.00734801
-Hartree energ DENC = -2817.03141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03587028
eigenvalues EBANDS = -739.83779750
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.96020264 eV
energy without entropy = -99.99607293 energy(sigma->0) = -99.97215940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8692215E-01 (-0.8687632E-01)
number of electron 49.9999946 magnetization
augmentation part 2.6735510 magnetization
Broyden mixing:
rms(total) = 0.22225E+01 rms(broyden)= 0.22214E+01
rms(prec ) = 0.27326E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2817.03141593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14097450
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.03510500
eigenvalues EBANDS = -739.92395437
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.04712479 eV
energy without entropy = -100.08222979 energy(sigma->0) = -100.05882646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8574432E+01 (-0.3023507E+01)
number of electron 49.9999954 magnetization
augmentation part 2.1179922 magnetization
Broyden mixing:
rms(total) = 0.11610E+01 rms(broyden)= 0.11606E+01
rms(prec ) = 0.12978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1793
1.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2919.90467487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.81251170
PAW double counting = 3104.36517079 -3042.77650368
entropy T*S EENTRO = 0.02856723
eigenvalues EBANDS = -633.64026345
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.47269307 eV
energy without entropy = -91.50126030 energy(sigma->0) = -91.48221548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8573320E+00 (-0.1771495E+00)
number of electron 49.9999956 magnetization
augmentation part 2.0308259 magnetization
Broyden mixing:
rms(total) = 0.48030E+00 rms(broyden)= 0.48024E+00
rms(prec ) = 0.58939E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2736
1.1316 1.4156
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2947.12008197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.93235758
PAW double counting = 4729.19640963 -4667.73255557
entropy T*S EENTRO = 0.02948455
eigenvalues EBANDS = -607.56347445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.61536102 eV
energy without entropy = -90.64484557 energy(sigma->0) = -90.62518921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4002915E+00 (-0.5589062E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0519365 magnetization
Broyden mixing:
rms(total) = 0.16417E+00 rms(broyden)= 0.16415E+00
rms(prec ) = 0.22960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4635
2.1733 1.1085 1.1085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2963.02694246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.19491958
PAW double counting = 5453.78257816 -5392.32702229
entropy T*S EENTRO = 0.02976569
eigenvalues EBANDS = -592.51086742
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21506954 eV
energy without entropy = -90.24483522 energy(sigma->0) = -90.22499143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9375362E-01 (-0.1310928E-01)
number of electron 49.9999956 magnetization
augmentation part 2.0555571 magnetization
Broyden mixing:
rms(total) = 0.43939E-01 rms(broyden)= 0.43917E-01
rms(prec ) = 0.90789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4827
2.3534 1.1167 1.1167 1.3440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2979.15458450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.18881903
PAW double counting = 5733.50755455 -5672.10353844
entropy T*S EENTRO = 0.02672589
eigenvalues EBANDS = -577.22879166
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12131592 eV
energy without entropy = -90.14804181 energy(sigma->0) = -90.13022455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8372019E-02 (-0.4226897E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0462355 magnetization
Broyden mixing:
rms(total) = 0.33327E-01 rms(broyden)= 0.33314E-01
rms(prec ) = 0.61047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5569
2.2202 2.2202 0.9661 1.1890 1.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2987.26594037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.52695866
PAW double counting = 5766.79278147 -5705.40158526
entropy T*S EENTRO = 0.02590152
eigenvalues EBANDS = -569.43355914
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11294390 eV
energy without entropy = -90.13884543 energy(sigma->0) = -90.12157774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.5233785E-02 (-0.1757395E-02)
number of electron 49.9999956 magnetization
augmentation part 2.0536499 magnetization
Broyden mixing:
rms(total) = 0.20182E-01 rms(broyden)= 0.20168E-01
rms(prec ) = 0.38813E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4995
2.4912 2.3374 0.9790 0.9790 1.1051 1.1051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2989.45714399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.48754126
PAW double counting = 5704.01223219 -5642.57680135
entropy T*S EENTRO = 0.02815462
eigenvalues EBANDS = -567.25465961
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11817769 eV
energy without entropy = -90.14633230 energy(sigma->0) = -90.12756256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.5158774E-03 (-0.5153733E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0504925 magnetization
Broyden mixing:
rms(total) = 0.14544E-01 rms(broyden)= 0.14542E-01
rms(prec ) = 0.27328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5264
2.6474 2.6474 0.9266 1.1716 1.1716 1.0602 1.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2992.30122037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.59831183
PAW double counting = 5720.88095971 -5659.45025532
entropy T*S EENTRO = 0.02727680
eigenvalues EBANDS = -564.51626542
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11869356 eV
energy without entropy = -90.14597037 energy(sigma->0) = -90.12778583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 612
total energy-change (2. order) :-0.4395432E-02 (-0.7808711E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0485401 magnetization
Broyden mixing:
rms(total) = 0.11908E-01 rms(broyden)= 0.11894E-01
rms(prec ) = 0.19478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
2.9720 2.3489 1.6935 1.1750 1.1750 0.9473 0.9390 0.9390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2993.83149194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.60778884
PAW double counting = 5709.42916471 -5647.98857081
entropy T*S EENTRO = 0.02522285
eigenvalues EBANDS = -563.00770186
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12308900 eV
energy without entropy = -90.14831184 energy(sigma->0) = -90.13149661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.2450576E-02 (-0.1096354E-03)
number of electron 49.9999956 magnetization
augmentation part 2.0484180 magnetization
Broyden mixing:
rms(total) = 0.85432E-02 rms(broyden)= 0.85426E-02
rms(prec ) = 0.13398E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
4.2334 2.5071 2.1815 1.1588 1.1588 1.0075 0.9408 0.9639 0.9639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2994.87494623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63431163
PAW double counting = 5713.57065190 -5652.12826642
entropy T*S EENTRO = 0.02516304
eigenvalues EBANDS = -561.99495271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12553957 eV
energy without entropy = -90.15070262 energy(sigma->0) = -90.13392725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 655
total energy-change (2. order) :-0.2429466E-02 (-0.9413761E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0487143 magnetization
Broyden mixing:
rms(total) = 0.25780E-02 rms(broyden)= 0.25727E-02
rms(prec ) = 0.58067E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7849
5.2570 2.7474 2.1550 1.4467 1.1589 1.1589 0.9270 1.0041 0.9970 0.9970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.51908709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.63692361
PAW double counting = 5709.01558678 -5647.57187264
entropy T*S EENTRO = 0.02519409
eigenvalues EBANDS = -561.35721301
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12796904 eV
energy without entropy = -90.15316313 energy(sigma->0) = -90.13636707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2443880E-02 (-0.3709849E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0487689 magnetization
Broyden mixing:
rms(total) = 0.26760E-02 rms(broyden)= 0.26742E-02
rms(prec ) = 0.41590E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7886
5.6301 2.7000 2.4499 1.6110 0.9888 0.9888 1.1489 1.1489 1.0513 1.0513
0.9057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.60503095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62832749
PAW double counting = 5708.36060813 -5646.91743818
entropy T*S EENTRO = 0.02497583
eigenvalues EBANDS = -561.26435446
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13041292 eV
energy without entropy = -90.15538875 energy(sigma->0) = -90.13873820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.9030551E-03 (-0.6869857E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0488908 magnetization
Broyden mixing:
rms(total) = 0.25207E-02 rms(broyden)= 0.25195E-02
rms(prec ) = 0.36509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8894
6.3608 3.2790 2.6281 1.8874 1.0143 1.0143 1.3279 1.1909 1.1909 0.9858
0.8969 0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.67223184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62893718
PAW double counting = 5709.58169677 -5648.13874047
entropy T*S EENTRO = 0.02450929
eigenvalues EBANDS = -561.19798611
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13131597 eV
energy without entropy = -90.15582526 energy(sigma->0) = -90.13948574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 815
total energy-change (2. order) :-0.4859764E-03 (-0.1523490E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0489326 magnetization
Broyden mixing:
rms(total) = 0.15288E-02 rms(broyden)= 0.15257E-02
rms(prec ) = 0.25318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7623
6.3606 3.2825 2.6328 1.9454 1.0196 1.0196 1.1760 1.1760 1.2602 0.9957
0.8193 0.8193 0.4021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.65256471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62656703
PAW double counting = 5709.80720203 -5648.36433522
entropy T*S EENTRO = 0.02380317
eigenvalues EBANDS = -561.21497346
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13180195 eV
energy without entropy = -90.15560512 energy(sigma->0) = -90.13973634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2108598E-04 (-0.3520261E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0488537 magnetization
Broyden mixing:
rms(total) = 0.14827E-02 rms(broyden)= 0.14824E-02
rms(prec ) = 0.24453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7248
6.3819 3.3530 2.6553 1.8425 1.0848 1.0848 0.9795 0.9795 1.2845 1.1573
1.1573 0.9606 0.8513 0.3746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.65410766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62660900
PAW double counting = 5709.80045880 -5648.35764871
entropy T*S EENTRO = 0.02375239
eigenvalues EBANDS = -561.21338607
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13182304 eV
energy without entropy = -90.15557542 energy(sigma->0) = -90.13974050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 439
total energy-change (2. order) :-0.4106405E-04 (-0.9255609E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0488209 magnetization
Broyden mixing:
rms(total) = 0.10900E-02 rms(broyden)= 0.10896E-02
rms(prec ) = 0.21691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7260
6.5705 3.6247 2.6940 1.3851 1.3851 1.5548 1.5548 1.0194 1.0194 1.1520
1.1520 0.9659 0.8174 0.4976 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.66383234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62726804
PAW double counting = 5710.54088683 -5649.09817148
entropy T*S EENTRO = 0.02358932
eigenvalues EBANDS = -561.20410368
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13186410 eV
energy without entropy = -90.15545342 energy(sigma->0) = -90.13972721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.5344938E-04 (-0.6476486E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0487202 magnetization
Broyden mixing:
rms(total) = 0.11679E-02 rms(broyden)= 0.11673E-02
rms(prec ) = 0.22954E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6611
6.6098 3.6177 2.6978 1.6251 1.6251 1.2409 1.2409 1.1572 1.1572 1.0298
1.0298 0.9667 0.7785 0.7785 0.5653 0.4577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.66498261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62755602
PAW double counting = 5710.82292829 -5649.38031905
entropy T*S EENTRO = 0.02333087
eigenvalues EBANDS = -561.20293028
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13191755 eV
energy without entropy = -90.15524842 energy(sigma->0) = -90.13969451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 409
total energy-change (2. order) : 0.1906336E-04 (-0.8046469E-06)
number of electron 49.9999956 magnetization
augmentation part 2.0486617 magnetization
Broyden mixing:
rms(total) = 0.14334E-02 rms(broyden)= 0.14322E-02
rms(prec ) = 0.23553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
6.7948 4.0431 3.8096 2.6943 1.8822 1.8822 1.0486 1.0486 1.0940 1.0940
1.0771 1.0771 0.9522 0.8386 0.8854 0.8854 0.4147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.68193902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62821491
PAW double counting = 5711.67849581 -5650.23627967
entropy T*S EENTRO = 0.02383304
eigenvalues EBANDS = -561.18672276
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13189849 eV
energy without entropy = -90.15573152 energy(sigma->0) = -90.13984283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 773
total energy-change (2. order) :-0.5547993E-04 (-0.1215527E-04)
number of electron 49.9999956 magnetization
augmentation part 2.0485814 magnetization
Broyden mixing:
rms(total) = 0.30615E-02 rms(broyden)= 0.30571E-02
rms(prec ) = 0.40522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8393
6.8223 5.2371 3.8009 2.6684 1.8977 1.8977 1.0157 1.0157 1.1330 1.1330
1.0572 1.0572 0.9559 0.8331 0.8442 0.8442 0.4473 0.4473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.69446612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62795384
PAW double counting = 5712.66945727 -5651.22791693
entropy T*S EENTRO = 0.02503574
eigenvalues EBANDS = -561.17451698
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13195397 eV
energy without entropy = -90.15698971 energy(sigma->0) = -90.14029921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4219126E-05 (-0.7765904E-05)
number of electron 49.9999956 magnetization
augmentation part 2.0485814 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1024.00734801
-Hartree energ DENC = -2995.69503958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.62779659
PAW double counting = 5712.25896152 -5650.81751910
entropy T*S EENTRO = 0.02543160
eigenvalues EBANDS = -561.17408844
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13195818 eV
energy without entropy = -90.15738978 energy(sigma->0) = -90.14043538
--------------------------------------------------------------------------------------------------------
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 -79.6691 2 -79.5017 3 -79.6313 4 -79.7620 5 -93.1265
6 -93.0980 7 -92.9675 8 -92.5941 9 -39.6588 10 -39.6165
11 -39.6695 12 -39.6556 13 -39.5576 14 -39.5090 15 -39.5533
16 -39.3195 17 -39.5687 18 -44.1585
E-fermi : -5.6992 XC(G=0): -2.5990 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3488 2.00000
2 -23.9824 2.00000
3 -23.6016 2.00000
4 -23.2637 2.00000
5 -14.0768 2.00000
6 -13.3268 2.00000
7 -12.6702 2.00000
8 -11.5229 2.00000
9 -10.4639 2.00000
10 -9.9911 2.00000
11 -9.3860 2.00000
12 -9.2581 2.00000
13 -8.9078 2.00000
14 -8.8851 2.00000
15 -8.3049 2.00000
16 -8.1186 2.00000
17 -7.9068 2.00000
18 -7.3367 2.00000
19 -7.2227 2.00000
20 -6.9381 2.00000
21 -6.7668 2.00000
22 -6.2969 2.00020
23 -6.1363 2.00839
24 -6.0137 2.04865
25 -5.8451 1.93971
26 -0.0231 0.00000
27 0.2364 0.00000
28 0.5080 0.00000
29 0.6319 0.00000
30 0.9058 0.00000
31 1.2527 0.00000
32 1.3417 0.00000
33 1.5494 0.00000
34 1.6139 0.00000
35 1.7535 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3493 2.00000
2 -23.9830 2.00000
3 -23.6020 2.00000
4 -23.2642 2.00000
5 -14.0771 2.00000
6 -13.3271 2.00000
7 -12.6706 2.00000
8 -11.5236 2.00000
9 -10.4628 2.00000
10 -9.9921 2.00000
11 -9.3885 2.00000
12 -9.2580 2.00000
13 -8.9071 2.00000
14 -8.8851 2.00000
15 -8.3055 2.00000
16 -8.1194 2.00000
17 -7.9076 2.00000
18 -7.3370 2.00000
19 -7.2234 2.00000
20 -6.9404 2.00000
21 -6.7676 2.00000
22 -6.2982 2.00019
23 -6.1386 2.00804
24 -6.0095 2.05059
25 -5.8497 1.95388
26 0.1473 0.00000
27 0.2720 0.00000
28 0.4980 0.00000
29 0.6486 0.00000
30 0.7793 0.00000
31 1.0151 0.00000
32 1.3276 0.00000
33 1.4058 0.00000
34 1.6156 0.00000
35 1.6960 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3492 2.00000
2 -23.9829 2.00000
3 -23.6021 2.00000
4 -23.2643 2.00000
5 -14.0764 2.00000
6 -13.3270 2.00000
7 -12.6726 2.00000
8 -11.5237 2.00000
9 -10.4584 2.00000
10 -9.9929 2.00000
11 -9.3879 2.00000
12 -9.2656 2.00000
13 -8.9074 2.00000
14 -8.8807 2.00000
15 -8.3059 2.00000
16 -8.1214 2.00000
17 -7.9091 2.00000
18 -7.3367 2.00000
19 -7.2216 2.00000
20 -6.9384 2.00000
21 -6.7650 2.00000
22 -6.2893 2.00025
23 -6.1463 2.00694
24 -6.0157 2.04772
25 -5.8421 1.92978
26 0.0138 0.00000
27 0.3037 0.00000
28 0.4434 0.00000
29 0.6797 0.00000
30 0.9951 0.00000
31 1.0615 0.00000
32 1.2085 0.00000
33 1.5851 0.00000
34 1.5906 0.00000
35 1.7166 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3494 2.00000
2 -23.9828 2.00000
3 -23.6021 2.00000
4 -23.2642 2.00000
5 -14.0771 2.00000
6 -13.3270 2.00000
7 -12.6707 2.00000
8 -11.5237 2.00000
9 -10.4637 2.00000
10 -9.9917 2.00000
11 -9.3866 2.00000
12 -9.2584 2.00000
13 -8.9083 2.00000
14 -8.8857 2.00000
15 -8.3042 2.00000
16 -8.1205 2.00000
17 -7.9074 2.00000
18 -7.3370 2.00000
19 -7.2241 2.00000
20 -6.9390 2.00000
21 -6.7667 2.00000
22 -6.2974 2.00020
23 -6.1364 2.00838
24 -6.0147 2.04821
25 -5.8470 1.94559
26 0.0602 0.00000
27 0.2398 0.00000
28 0.5079 0.00000
29 0.6575 0.00000
30 0.7880 0.00000
31 1.2342 0.00000
32 1.2994 0.00000
33 1.4957 0.00000
34 1.5872 0.00000
35 1.7429 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3491 2.00000
2 -23.9829 2.00000
3 -23.6021 2.00000
4 -23.2641 2.00000
5 -14.0764 2.00000
6 -13.3270 2.00000
7 -12.6726 2.00000
8 -11.5238 2.00000
9 -10.4569 2.00000
10 -9.9935 2.00000
11 -9.3900 2.00000
12 -9.2648 2.00000
13 -8.9063 2.00000
14 -8.8800 2.00000
15 -8.3059 2.00000
16 -8.1216 2.00000
17 -7.9095 2.00000
18 -7.3363 2.00000
19 -7.2213 2.00000
20 -6.9403 2.00000
21 -6.7648 2.00000
22 -6.2902 2.00024
23 -6.1477 2.00676
24 -6.0109 2.04998
25 -5.8459 1.94212
26 0.1648 0.00000
27 0.3064 0.00000
28 0.5717 0.00000
29 0.5816 0.00000
30 0.8369 0.00000
31 1.1206 0.00000
32 1.2086 0.00000
33 1.3905 0.00000
34 1.5062 0.00000
35 1.6393 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3492 2.00000
2 -23.9829 2.00000
3 -23.6021 2.00000
4 -23.2642 2.00000
5 -14.0764 2.00000
6 -13.3270 2.00000
7 -12.6726 2.00000
8 -11.5236 2.00000
9 -10.4581 2.00000
10 -9.9929 2.00000
11 -9.3881 2.00000
12 -9.2654 2.00000
13 -8.9076 2.00000
14 -8.8808 2.00000
15 -8.3047 2.00000
16 -8.1227 2.00000
17 -7.9092 2.00000
18 -7.3363 2.00000
19 -7.2219 2.00000
20 -6.9387 2.00000
21 -6.7642 2.00000
22 -6.2892 2.00025
23 -6.1458 2.00701
24 -6.0159 2.04762
25 -5.8431 1.93305
26 0.0462 0.00000
27 0.2823 0.00000
28 0.5494 0.00000
29 0.6865 0.00000
30 0.9341 0.00000
31 1.0723 0.00000
32 1.3123 0.00000
33 1.4530 0.00000
34 1.5312 0.00000
35 1.5838 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3492 2.00000
2 -23.9828 2.00000
3 -23.6021 2.00000
4 -23.2642 2.00000
5 -14.0771 2.00000
6 -13.3271 2.00000
7 -12.6707 2.00000
8 -11.5238 2.00000
9 -10.4623 2.00000
10 -9.9922 2.00000
11 -9.3884 2.00000
12 -9.2578 2.00000
13 -8.9073 2.00000
14 -8.8853 2.00000
15 -8.3044 2.00000
16 -8.1208 2.00000
17 -7.9077 2.00000
18 -7.3367 2.00000
19 -7.2239 2.00000
20 -6.9405 2.00000
21 -6.7665 2.00000
22 -6.2977 2.00019
23 -6.1378 2.00816
24 -6.0098 2.05046
25 -5.8507 1.95683
26 0.1573 0.00000
27 0.3095 0.00000
28 0.5411 0.00000
29 0.6835 0.00000
30 0.8089 0.00000
31 1.0571 0.00000
32 1.2662 0.00000
33 1.4029 0.00000
34 1.5379 0.00000
35 1.6058 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3488 2.00000
2 -23.9824 2.00000
3 -23.6017 2.00000
4 -23.2638 2.00000
5 -14.0762 2.00000
6 -13.3267 2.00000
7 -12.6724 2.00000
8 -11.5234 2.00000
9 -10.4563 2.00000
10 -9.9932 2.00000
11 -9.3897 2.00000
12 -9.2645 2.00000
13 -8.9062 2.00000
14 -8.8800 2.00000
15 -8.3044 2.00000
16 -8.1225 2.00000
17 -7.9091 2.00000
18 -7.3353 2.00000
19 -7.2211 2.00000
20 -6.9397 2.00000
21 -6.7635 2.00000
22 -6.2892 2.00025
23 -6.1466 2.00691
24 -6.0107 2.05004
25 -5.8463 1.94342
26 0.1743 0.00000
27 0.2990 0.00000
28 0.5999 0.00000
29 0.6163 0.00000
30 0.9358 0.00000
31 1.1749 0.00000
32 1.2676 0.00000
33 1.3700 0.00000
34 1.4329 0.00000
35 1.6493 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
13.677 -16.757 -0.042 -0.019 0.010 0.052 0.024 -0.013
-16.757 20.562 0.053 0.024 -0.013 -0.067 -0.031 0.017
-0.042 0.053 -10.253 0.020 -0.047 12.666 -0.027 0.063
-0.019 0.024 0.020 -10.248 0.060 -0.027 12.659 -0.081
0.010 -0.013 -0.047 0.060 -10.332 0.063 -0.081 12.772
0.052 -0.067 12.666 -0.027 0.063 -15.565 0.036 -0.085
0.024 -0.031 -0.027 12.659 -0.081 0.036 -15.556 0.108
-0.013 0.017 0.063 -0.081 12.772 -0.085 0.108 -15.708
total augmentation occupancy for first ion, spin component: 1
3.011 0.573 0.145 0.067 -0.037 0.059 0.027 -0.015
0.573 0.140 0.135 0.062 -0.033 0.027 0.012 -0.007
0.145 0.135 2.287 -0.038 0.091 0.292 -0.027 0.064
0.067 0.062 -0.038 2.290 -0.123 -0.027 0.287 -0.083
-0.037 -0.033 0.091 -0.123 2.444 0.064 -0.083 0.400
0.059 0.027 0.292 -0.027 0.064 0.042 -0.008 0.018
0.027 0.012 -0.027 0.287 -0.083 -0.008 0.042 -0.023
-0.015 -0.007 0.064 -0.083 0.400 0.018 -0.023 0.074
------------------------ 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 -1.19043 1186.22769 -161.03207 -33.19442 -134.41835 -673.55464
Hartree 759.31377 1575.75973 660.36834 -14.98486 -72.71270 -490.53504
E(xc) -204.41821 -203.56497 -204.58363 -0.07692 -0.25185 -0.43757
Local -1343.66116 -3307.65065 -1093.50160 39.82943 196.26037 1154.33261
n-local 15.07735 16.60125 16.28713 -0.99942 0.04498 1.35874
augment 7.78327 6.09262 8.05010 0.69083 0.59777 0.13654
Kinetic 757.48470 714.98562 765.42697 9.21984 10.17252 7.21687
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.0776554 -4.0156676 -1.4516953 0.4844891 -0.3072551 -1.4824902
in kB -3.3287725 -6.4338116 -2.3258733 0.7762374 -0.4922772 -2.3752123
external PRESSURE = -4.0294858 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
-----------------------------------------------------------------------------------------------
-.507E+02 0.187E+03 0.655E+02 0.550E+02 -.204E+03 -.734E+02 -.422E+01 0.171E+02 0.784E+01 -.171E-01 0.709E-02 0.168E-01
-.532E+02 -.392E+02 0.127E+03 0.399E+02 0.364E+02 -.132E+03 0.134E+02 0.257E+01 0.507E+01 -.182E-01 0.851E-02 0.302E-02
0.621E+02 0.779E+02 -.175E+03 -.566E+02 -.853E+02 0.192E+03 -.544E+01 0.713E+01 -.168E+02 -.824E-02 0.196E-01 0.144E-01
0.363E+02 -.136E+03 0.651E-01 -.426E+01 0.124E+03 -.943E+01 -.320E+02 0.124E+02 0.952E+01 -.232E-02 -.999E-02 0.176E-01
0.108E+03 0.148E+03 -.315E+01 -.111E+03 -.150E+03 0.282E+01 0.218E+01 0.225E+01 0.486E+00 -.160E-01 0.143E-01 0.196E-01
-.168E+03 0.618E+02 0.450E+02 0.172E+03 -.626E+02 -.451E+02 -.394E+01 0.961E+00 0.786E-01 -.116E-02 0.236E-01 -.299E-02
0.994E+02 -.673E+02 -.145E+03 -.102E+03 0.697E+02 0.147E+03 0.209E+01 -.227E+01 -.194E+01 0.481E-03 -.583E-02 -.195E-02
-.535E+02 -.147E+03 0.551E+02 0.562E+02 0.152E+03 -.570E+02 -.269E+01 -.464E+01 0.187E+01 -.725E-02 -.137E-01 0.473E-02
0.783E+01 0.434E+02 -.251E+02 -.770E+01 -.460E+02 0.268E+02 -.837E-01 0.266E+01 -.171E+01 -.166E-02 0.120E-02 0.158E-02
0.445E+02 0.164E+02 0.274E+02 -.469E+02 -.164E+02 -.293E+02 0.246E+01 -.220E-01 0.190E+01 -.712E-03 0.162E-02 0.218E-02
-.305E+02 0.229E+02 0.401E+02 0.318E+02 -.242E+02 -.427E+02 -.123E+01 0.135E+01 0.262E+01 0.114E-02 0.453E-03 -.178E-02
-.462E+02 0.458E+01 -.274E+02 0.484E+02 -.433E+01 0.297E+02 -.210E+01 -.268E+00 -.233E+01 0.828E-03 0.151E-02 0.168E-02
0.506E+02 -.106E+02 -.146E+02 -.539E+02 0.109E+02 0.147E+02 0.315E+01 -.324E+00 -.351E-01 0.356E-02 -.812E-03 0.673E-03
-.892E+01 -.195E+02 -.486E+02 0.104E+02 0.205E+02 0.514E+02 -.143E+01 -.101E+01 -.270E+01 -.230E-02 -.144E-02 -.328E-02
0.199E+02 -.373E+02 0.206E+02 -.224E+02 0.388E+02 -.208E+02 0.246E+01 -.169E+01 0.126E+00 -.143E-02 -.116E-02 0.152E-02
-.206E+02 -.210E+02 0.392E+02 0.222E+02 0.217E+02 -.422E+02 -.121E+01 -.640E+00 0.281E+01 -.391E-04 -.324E-03 -.654E-03
-.334E+02 -.279E+02 -.220E+02 0.352E+02 0.290E+02 0.244E+02 -.176E+01 -.102E+01 -.238E+01 -.861E-03 -.536E-03 0.120E-02
0.623E+02 -.839E+02 0.330E+02 -.669E+02 0.903E+02 -.363E+02 0.441E+01 -.642E+01 0.325E+01 0.252E-02 -.560E-02 0.408E-02
-----------------------------------------------------------------------------------------------
0.260E+02 -.281E+02 -.773E+01 0.142E-13 0.142E-13 -.142E-13 -.259E+02 0.281E+02 0.766E+01 -.687E-01 0.385E-01 0.784E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.66154 2.40221 4.88739 0.071150 0.020144 -0.053472
5.25935 4.90715 4.07897 0.042065 -0.267502 -0.144943
3.14487 3.53854 6.80944 0.099243 -0.171682 -0.123895
3.33562 6.01384 5.75331 0.071830 -0.064372 0.171039
3.27521 2.28092 5.75026 -0.178155 0.111182 0.174910
5.86674 3.41770 4.40885 -0.291442 0.223778 -0.001451
2.75310 5.11360 7.01125 -0.213649 0.041824 0.226533
5.35325 6.55435 4.01912 -0.013495 0.034615 -0.091051
3.31485 1.02173 6.55009 0.040646 0.085265 -0.070262
2.09449 2.29184 4.83044 0.131797 -0.008818 0.003426
6.44615 2.79780 3.18902 0.045949 0.078460 -0.033568
6.86506 3.54259 5.50708 0.043376 -0.021667 0.009748
1.27804 5.27354 7.03017 -0.149529 -0.000077 0.102113
3.40548 5.57155 8.26001 -0.007176 -0.060323 0.111269
4.09076 7.35869 3.98112 0.047967 -0.186410 -0.109852
5.95199 6.85777 2.69945 0.347645 0.075862 -0.169546
6.19643 7.03861 5.14396 0.056525 0.070193 0.020223
2.80792 6.74276 5.40065 -0.144747 0.039527 -0.021222
-----------------------------------------------------------------------------------
total drift: -0.007363 0.003147 0.006763
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1319581848 eV
energy without entropy= -90.1573897848 energy(sigma->0) = -90.14043538
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.236 2.975 0.005 4.216
2 1.231 2.975 0.004 4.211
3 1.235 2.975 0.005 4.215
4 1.244 2.961 0.010 4.216
5 0.670 0.953 0.305 1.928
6 0.669 0.952 0.306 1.927
7 0.675 0.970 0.306 1.951
8 0.683 0.968 0.208 1.859
9 0.152 0.001 0.000 0.152
10 0.151 0.001 0.000 0.152
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.153
13 0.154 0.001 0.000 0.154
14 0.153 0.001 0.000 0.154
15 0.152 0.001 0.000 0.153
16 0.153 0.001 0.000 0.154
17 0.151 0.001 0.000 0.152
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.74 1.15 26.06
total amount of memory used by VASP MPI-rank0 218265. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1515. 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): 161.884
User time (sec): 160.897
System time (sec): 0.988
Elapsed time (sec): 162.014
Maximum memory used (kb): 891772.
Average memory used (kb): N/A
Minor page faults: 152287
Major page faults: 0
Voluntary context switches: 4591