./iterations/neb0_image02_iter2_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 2024.09.29 20:32:28
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 0.242 0.474- 5 1.64 6 1.64
2 0.566 0.471 0.369- 8 1.63 6 1.64
3 0.330 0.378 0.660- 7 1.59 5 1.63
4 0.284 0.636 0.626- 18 1.11 7 1.59
5 0.328 0.248 0.560- 9 1.48 10 1.48 3 1.63 1 1.64
6 0.603 0.325 0.433- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.269 0.510 0.723- 13 1.46 14 1.47 4 1.59 3 1.59
8 0.528 0.629 0.379- 16 1.40 17 1.44 2 1.63
9 0.319 0.126 0.643- 5 1.48
10 0.215 0.259 0.465- 5 1.48
11 0.674 0.246 0.330- 6 1.48
12 0.687 0.346 0.554- 6 1.48
13 0.124 0.492 0.739- 7 1.46
14 0.342 0.535 0.848- 7 1.47
15 0.376 0.714 0.339-
16 0.597 0.700 0.280- 8 1.40
17 0.564 0.687 0.507- 8 1.44
18 0.336 0.730 0.600- 4 1.11
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)
0.467819350 0.241715570 0.474412370
0.565667080 0.470680800 0.369043740
0.329791030 0.377627400 0.659800400
0.284382170 0.635557820 0.626171810
0.328045900 0.248031930 0.560175390
0.603192940 0.324981310 0.433429790
0.268602560 0.510265670 0.723023710
0.528194840 0.629107090 0.379483910
0.319377120 0.125511140 0.642824310
0.214543680 0.258858440 0.465243430
0.673596010 0.246427960 0.329836070
0.686719060 0.345548830 0.554414320
0.124303910 0.491871110 0.738881470
0.341712420 0.534969510 0.848400770
0.376413430 0.713820580 0.339220940
0.597040160 0.699988000 0.280050300
0.564261490 0.687195460 0.506778070
0.336422980 0.730359340 0.599867200
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)
0.46781935 0.24171557 0.47441237
0.56566708 0.47068080 0.36904374
0.32979103 0.37762740 0.65980040
0.28438217 0.63555782 0.62617181
0.32804590 0.24803193 0.56017539
0.60319294 0.32498131 0.43342979
0.26860256 0.51026567 0.72302371
0.52819484 0.62910709 0.37948391
0.31937712 0.12551114 0.64282431
0.21454368 0.25885844 0.46524343
0.67359601 0.24642796 0.32983607
0.68671906 0.34554883 0.55441432
0.12430391 0.49187111 0.73888147
0.34171242 0.53496951 0.84840077
0.37641343 0.71382058 0.33922094
0.59704016 0.69998800 0.28005030
0.56426149 0.68719546 0.50677807
0.33642298 0.73035934 0.59986720
position of ions in cartesian coordinates (Angst):
4.67819350 2.41715570 4.74412370
5.65667080 4.70680800 3.69043740
3.29791030 3.77627400 6.59800400
2.84382170 6.35557820 6.26171810
3.28045900 2.48031930 5.60175390
6.03192940 3.24981310 4.33429790
2.68602560 5.10265670 7.23023710
5.28194840 6.29107090 3.79483910
3.19377120 1.25511140 6.42824310
2.14543680 2.58858440 4.65243430
6.73596010 2.46427960 3.29836070
6.86719060 3.45548830 5.54414320
1.24303910 4.91871110 7.38881470
3.41712420 5.34969510 8.48400770
3.76413430 7.13820580 3.39220940
5.97040160 6.99988000 2.80050300
5.64261490 6.87195460 5.06778070
3.36422980 7.30359340 5.99867200
--------------------------------------------------------------------------------------------------------
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 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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 1343
Maximum index for augmentation-charges 4061 (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) : 0.3681522E+03 (-0.1429398E+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 = 886.52563582
-Hartree energ DENC = -2679.91926120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83862752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01529478
eigenvalues EBANDS = -271.03293159
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.15218332 eV
energy without entropy = 368.13688855 energy(sigma->0) = 368.14708506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.3633241E+03 (-0.3505536E+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 = 886.52563582
-Hartree energ DENC = -2679.91926120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83862752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00306627
eigenvalues EBANDS = -634.34475582
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.82813059 eV
energy without entropy = 4.82506432 energy(sigma->0) = 4.82710850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.9918516E+02 (-0.9883570E+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 = 886.52563582
-Hartree energ DENC = -2679.91926120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83862752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01178453
eigenvalues EBANDS = -733.53863198
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.35702732 eV
energy without entropy = -94.36881184 energy(sigma->0) = -94.36095549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4525952E+01 (-0.4513990E+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 = 886.52563582
-Hartree energ DENC = -2679.91926120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83862752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -738.06439546
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.88297946 eV
energy without entropy = -98.89457533 energy(sigma->0) = -98.88684475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.9544725E-01 (-0.9540876E-01)
number of electron 50.0000010 magnetization
augmentation part 2.6817593 magnetization
Broyden mixing:
rms(total) = 0.22753E+01 rms(broyden)= 0.22743E+01
rms(prec ) = 0.27854E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2679.91926120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.83862752
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01159586
eigenvalues EBANDS = -738.15984271
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98.97842672 eV
energy without entropy = -98.99002257 energy(sigma->0) = -98.98229200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.8856062E+01 (-0.3094746E+01)
number of electron 50.0000011 magnetization
augmentation part 2.1216616 magnetization
Broyden mixing:
rms(total) = 0.11887E+01 rms(broyden)= 0.11883E+01
rms(prec ) = 0.13241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
1.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2783.08726765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57644301
PAW double counting = 3175.06110377 -3113.52353873
entropy T*S EENTRO = 0.02572488
eigenvalues EBANDS = -631.33561741
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12236511 eV
energy without entropy = -90.14808999 energy(sigma->0) = -90.13094007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8891031E+00 (-0.1754430E+00)
number of electron 50.0000010 magnetization
augmentation part 2.0291904 magnetization
Broyden mixing:
rms(total) = 0.48997E+00 rms(broyden)= 0.48987E+00
rms(prec ) = 0.59589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.1380 1.4148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2809.20121826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.65590151
PAW double counting = 4893.15274592 -4831.76737225
entropy T*S EENTRO = 0.02628007
eigenvalues EBANDS = -606.26038597
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.23326197 eV
energy without entropy = -89.25954203 energy(sigma->0) = -89.24202199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.3702881E+00 (-0.6435412E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0627455 magnetization
Broyden mixing:
rms(total) = 0.17802E+00 rms(broyden)= 0.17796E+00
rms(prec ) = 0.24545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
2.0807 1.0662 1.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2822.77599192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.83646928
PAW double counting = 5663.56823795 -5602.19040872
entropy T*S EENTRO = 0.02615044
eigenvalues EBANDS = -593.48821795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.86297391 eV
energy without entropy = -88.88912435 energy(sigma->0) = -88.87169072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.7322143E-01 (-0.1345837E-01)
number of electron 50.0000011 magnetization
augmentation part 2.0560563 magnetization
Broyden mixing:
rms(total) = 0.64999E-01 rms(broyden)= 0.64941E-01
rms(prec ) = 0.11155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
2.2548 1.1011 1.1011 0.7529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2836.95048829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.72851628
PAW double counting = 5963.14311977 -5901.83448539
entropy T*S EENTRO = 0.02347977
eigenvalues EBANDS = -580.06068165
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78975248 eV
energy without entropy = -88.81323226 energy(sigma->0) = -88.79757907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1571955E-01 (-0.2524613E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0507541 magnetization
Broyden mixing:
rms(total) = 0.47758E-01 rms(broyden)= 0.47742E-01
rms(prec ) = 0.86741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
2.2102 1.6940 0.9998 0.9998 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2842.55240917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.02460435
PAW double counting = 6030.66228710 -5969.36739751
entropy T*S EENTRO = 0.02618218
eigenvalues EBANDS = -574.72808689
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77403293 eV
energy without entropy = -88.80021511 energy(sigma->0) = -88.78276033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1159596E-01 (-0.3699272E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0602755 magnetization
Broyden mixing:
rms(total) = 0.60026E-01 rms(broyden)= 0.59912E-01
rms(prec ) = 0.99916E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.2613 2.2613 1.0594 1.0594 0.6912 0.6912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2846.27297385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12108801
PAW double counting = 5999.49288597 -5938.17241054
entropy T*S EENTRO = 0.02509649
eigenvalues EBANDS = -571.14010200
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78562890 eV
energy without entropy = -88.81072539 energy(sigma->0) = -88.79399439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) : 0.7228394E-02 (-0.1068071E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0567475 magnetization
Broyden mixing:
rms(total) = 0.52220E-01 rms(broyden)= 0.52213E-01
rms(prec ) = 0.85784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3724
2.4300 2.4300 1.0756 1.0756 0.8898 0.8529 0.8529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2848.70664037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20726004
PAW double counting = 6007.44539354 -5946.12525753
entropy T*S EENTRO = 0.02559243
eigenvalues EBANDS = -568.78553563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77840050 eV
energy without entropy = -88.80399294 energy(sigma->0) = -88.78693131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 706
total energy-change (2. order) : 0.7541497E-03 (-0.1581518E-02)
number of electron 50.0000011 magnetization
augmentation part 2.0527472 magnetization
Broyden mixing:
rms(total) = 0.21503E-01 rms(broyden)= 0.21272E-01
rms(prec ) = 0.37657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
2.4914 2.4914 1.1045 1.1045 0.9305 0.8553 0.8871 0.8871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2850.24766977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.22102612
PAW double counting = 5988.97927659 -5927.64483157
entropy T*S EENTRO = 0.02492910
eigenvalues EBANDS = -567.27116383
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77764635 eV
energy without entropy = -88.80257546 energy(sigma->0) = -88.78595605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2250931E-02 (-0.4874629E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0531821 magnetization
Broyden mixing:
rms(total) = 0.17219E-01 rms(broyden)= 0.17216E-01
rms(prec ) = 0.26421E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
2.5973 2.5973 0.8253 0.8253 1.1521 1.1521 0.9937 0.9937 0.8423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2851.12570248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.24045601
PAW double counting = 5994.05997915 -5932.72383112
entropy T*S EENTRO = 0.02421090
eigenvalues EBANDS = -566.41579676
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.77989728 eV
energy without entropy = -88.80410818 energy(sigma->0) = -88.78796758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.2549355E-02 (-0.1300403E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0502729 magnetization
Broyden mixing:
rms(total) = 0.22455E-01 rms(broyden)= 0.22446E-01
rms(prec ) = 0.37573E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3896
3.2315 2.6416 1.5795 0.9044 0.9044 1.0755 1.0755 0.8969 0.8969 0.6902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2852.19602864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26946813
PAW double counting = 5996.74955702 -5935.41511874
entropy T*S EENTRO = 0.02509715
eigenvalues EBANDS = -565.37620858
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78244664 eV
energy without entropy = -88.80754379 energy(sigma->0) = -88.79081235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 650
total energy-change (2. order) :-0.1021263E-02 (-0.5143370E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0518242 magnetization
Broyden mixing:
rms(total) = 0.98499E-02 rms(broyden)= 0.98348E-02
rms(prec ) = 0.15888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4764
3.9070 2.5669 2.2610 0.9254 0.9254 1.1194 1.1194 0.9219 0.9219 0.9209
0.6510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2852.72633480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26622989
PAW double counting = 5986.72509477 -5925.38642989
entropy T*S EENTRO = 0.02421693
eigenvalues EBANDS = -564.84703182
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78346790 eV
energy without entropy = -88.80768483 energy(sigma->0) = -88.79154021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.2094039E-02 (-0.1366378E-03)
number of electron 50.0000011 magnetization
augmentation part 2.0527502 magnetization
Broyden mixing:
rms(total) = 0.74824E-02 rms(broyden)= 0.74330E-02
rms(prec ) = 0.11912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5016
4.5585 2.5333 2.3242 0.9295 0.9295 1.1782 1.1782 0.9873 0.9873 1.0019
0.7510 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.18713560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27584599
PAW double counting = 5989.72809484 -5928.39122354
entropy T*S EENTRO = 0.02385655
eigenvalues EBANDS = -564.39578719
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78556194 eV
energy without entropy = -88.80941849 energy(sigma->0) = -88.79351412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.8357251E-03 (-0.1822846E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0523935 magnetization
Broyden mixing:
rms(total) = 0.26858E-02 rms(broyden)= 0.26825E-02
rms(prec ) = 0.38846E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6001
5.6089 2.5674 2.3991 1.7247 0.9263 0.9263 0.9692 0.9692 1.0892 1.0892
1.0216 0.8258 0.6851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.24681825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27016254
PAW double counting = 5986.84122533 -5925.50413667
entropy T*S EENTRO = 0.02392876
eigenvalues EBANDS = -564.33154640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78639766 eV
energy without entropy = -88.81032643 energy(sigma->0) = -88.79437392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.7022730E-03 (-0.2103637E-04)
number of electron 50.0000011 magnetization
augmentation part 2.0530616 magnetization
Broyden mixing:
rms(total) = 0.23171E-02 rms(broyden)= 0.23153E-02
rms(prec ) = 0.39885E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6090
6.1464 2.7812 2.3500 1.7385 0.9261 0.9261 1.0631 1.0631 1.0418 1.0418
1.0631 0.8234 0.8234 0.7381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.25885626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26489553
PAW double counting = 5985.32216754 -5923.98430519
entropy T*S EENTRO = 0.02386202
eigenvalues EBANDS = -564.31565059
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78709994 eV
energy without entropy = -88.81096196 energy(sigma->0) = -88.79505394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.2657535E-03 (-0.2424605E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0529181 magnetization
Broyden mixing:
rms(total) = 0.20655E-02 rms(broyden)= 0.20655E-02
rms(prec ) = 0.33829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6920
6.4551 2.9225 2.5120 2.0276 2.0276 0.9226 0.9226 0.9808 0.9808 1.1100
1.1100 0.9991 0.8534 0.8534 0.7031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.25894525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26454263
PAW double counting = 5985.40032841 -5924.06281668
entropy T*S EENTRO = 0.02388081
eigenvalues EBANDS = -564.31514263
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78736569 eV
energy without entropy = -88.81124650 energy(sigma->0) = -88.79532596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.2788590E-03 (-0.5960347E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0525073 magnetization
Broyden mixing:
rms(total) = 0.17067E-02 rms(broyden)= 0.17051E-02
rms(prec ) = 0.22204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7481
7.2802 3.8716 2.5856 2.1007 1.6291 0.9259 0.9259 1.0611 1.0611 1.1211
1.1211 0.9041 0.9041 0.9721 0.8080 0.6976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.28927641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26572499
PAW double counting = 5986.67195519 -5925.33449330
entropy T*S EENTRO = 0.02392259
eigenvalues EBANDS = -564.28626463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78764455 eV
energy without entropy = -88.81156714 energy(sigma->0) = -88.79561875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3115528E-04 (-0.3296311E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0524841 magnetization
Broyden mixing:
rms(total) = 0.12959E-02 rms(broyden)= 0.12908E-02
rms(prec ) = 0.22234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6917
7.4241 3.9244 2.6029 2.0942 1.7041 0.9248 0.9248 1.0191 1.0191 1.0835
1.0835 1.0467 0.8415 0.8415 0.8272 0.6987 0.6987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.27917607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26483605
PAW double counting = 5986.62333534 -5925.28572955
entropy T*S EENTRO = 0.02395928
eigenvalues EBANDS = -564.29568777
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78767571 eV
energy without entropy = -88.81163499 energy(sigma->0) = -88.79566213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.1695422E-04 (-0.1131538E-05)
number of electron 50.0000011 magnetization
augmentation part 2.0525078 magnetization
Broyden mixing:
rms(total) = 0.10528E-02 rms(broyden)= 0.10527E-02
rms(prec ) = 0.17427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7125
7.5518 4.1436 2.4515 2.4515 0.9281 0.9281 1.3163 1.3163 1.2500 1.2500
0.9955 0.9955 0.9366 0.9366 1.0541 0.8605 0.7298 0.7298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.27581736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26484806
PAW double counting = 5986.72245004 -5925.38492276
entropy T*S EENTRO = 0.02394973
eigenvalues EBANDS = -564.29898738
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78769266 eV
energy without entropy = -88.81164239 energy(sigma->0) = -88.79567590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.3306280E-04 (-0.4790393E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0526268 magnetization
Broyden mixing:
rms(total) = 0.26218E-03 rms(broyden)= 0.25726E-03
rms(prec ) = 0.33483E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7441
7.7140 4.4763 2.6728 2.6728 1.7908 1.7908 0.9274 0.9274 1.1138 1.1138
0.9758 0.9758 0.9269 0.9269 0.9506 0.8672 0.8050 0.8050 0.7039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.25962466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26419275
PAW double counting = 5986.41401907 -5925.07637625
entropy T*S EENTRO = 0.02392136
eigenvalues EBANDS = -564.31464500
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78772572 eV
energy without entropy = -88.81164708 energy(sigma->0) = -88.79569951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.1088568E-04 (-0.2811263E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0526944 magnetization
Broyden mixing:
rms(total) = 0.49206E-03 rms(broyden)= 0.49072E-03
rms(prec ) = 0.81101E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7227
7.7232 4.6785 2.7476 2.7476 1.7898 1.7898 0.9275 0.9275 1.0891 1.0891
0.9642 0.9642 1.0432 1.0432 0.8625 0.8625 0.8997 0.8997 0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.25536689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26414297
PAW double counting = 5986.38252426 -5925.04487727
entropy T*S EENTRO = 0.02391109
eigenvalues EBANDS = -564.31885779
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78773661 eV
energy without entropy = -88.81164770 energy(sigma->0) = -88.79570697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1368587E-05 (-0.1408839E-06)
number of electron 50.0000011 magnetization
augmentation part 2.0526944 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 886.52563582
-Hartree energ DENC = -2853.25932400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.26433517
PAW double counting = 5986.39808782 -5925.06048889
entropy T*S EENTRO = 0.02391313
eigenvalues EBANDS = -564.31504822
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.78773798 eV
energy without entropy = -88.81165110 energy(sigma->0) = -88.79570902
--------------------------------------------------------------------------------------------------------
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 -79.7601 2 -80.0695 3 -79.8111 4 -79.4914 5 -93.1917
6 -93.2450 7 -92.7119 8 -92.9389 9 -39.7764 10 -39.7382
11 -39.7970 12 -39.7585 13 -39.5045 14 -39.3867 15 -38.8248
16 -39.8321 17 -40.0885 18 -43.0766
E-fermi : -5.6475 XC(G=0): -2.6588 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3686 2.00000
2 -24.1114 2.00000
3 -23.6251 2.00000
4 -23.1884 2.00000
5 -14.2815 2.00000
6 -13.6399 2.00000
7 -12.7147 2.00000
8 -11.6621 2.00000
9 -10.6434 2.00000
10 -9.8990 2.00000
11 -9.5543 2.00000
12 -9.2985 2.00000
13 -9.1871 2.00000
14 -8.6727 2.00000
15 -8.5758 2.00000
16 -8.1835 2.00000
17 -7.9554 2.00000
18 -7.5502 2.00000
19 -7.1433 2.00000
20 -6.9480 2.00000
21 -6.6446 2.00000
22 -6.5012 2.00000
23 -6.1696 2.00140
24 -5.8254 2.01901
25 -5.8049 1.97327
26 -0.6448 -0.00000
27 -0.0270 0.00000
28 0.2633 0.00000
29 0.5231 0.00000
30 0.7777 0.00000
31 0.9980 0.00000
32 1.2446 0.00000
33 1.4435 0.00000
34 1.5254 0.00000
35 1.7280 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.3690 2.00000
2 -24.1119 2.00000
3 -23.6256 2.00000
4 -23.1889 2.00000
5 -14.2817 2.00000
6 -13.6402 2.00000
7 -12.7151 2.00000
8 -11.6625 2.00000
9 -10.6430 2.00000
10 -9.8987 2.00000
11 -9.5565 2.00000
12 -9.2992 2.00000
13 -9.1868 2.00000
14 -8.6725 2.00000
15 -8.5754 2.00000
16 -8.1840 2.00000
17 -7.9572 2.00000
18 -7.5514 2.00000
19 -7.1459 2.00000
20 -6.9492 2.00000
21 -6.6453 2.00000
22 -6.5024 2.00000
23 -6.1676 2.00146
24 -5.8262 2.02036
25 -5.8078 1.98085
26 -0.6309 -0.00000
27 -0.0166 0.00000
28 0.4432 0.00000
29 0.6443 0.00000
30 0.7171 0.00000
31 0.8101 0.00000
32 1.1661 0.00000
33 1.3814 0.00000
34 1.4765 0.00000
35 1.7181 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.3690 2.00000
2 -24.1118 2.00000
3 -23.6257 2.00000
4 -23.1888 2.00000
5 -14.2810 2.00000
6 -13.6397 2.00000
7 -12.7178 2.00000
8 -11.6627 2.00000
9 -10.6402 2.00000
10 -9.8976 2.00000
11 -9.5553 2.00000
12 -9.3001 2.00000
13 -9.1872 2.00000
14 -8.6755 2.00000
15 -8.5800 2.00000
16 -8.1855 2.00000
17 -7.9572 2.00000
18 -7.5484 2.00000
19 -7.1433 2.00000
20 -6.9480 2.00000
21 -6.6450 2.00000
22 -6.5000 2.00000
23 -6.1670 2.00148
24 -5.8224 2.01336
25 -5.8068 1.97809
26 -0.6267 -0.00000
27 -0.0703 0.00000
28 0.3313 0.00000
29 0.5518 0.00000
30 0.6449 0.00000
31 1.0166 0.00000
32 1.1810 0.00000
33 1.3818 0.00000
34 1.4252 0.00000
35 1.7205 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.3691 2.00000
2 -24.1118 2.00000
3 -23.6256 2.00000
4 -23.1888 2.00000
5 -14.2818 2.00000
6 -13.6400 2.00000
7 -12.7151 2.00000
8 -11.6626 2.00000
9 -10.6434 2.00000
10 -9.8992 2.00000
11 -9.5555 2.00000
12 -9.3000 2.00000
13 -9.1862 2.00000
14 -8.6726 2.00000
15 -8.5748 2.00000
16 -8.1865 2.00000
17 -7.9559 2.00000
18 -7.5515 2.00000
19 -7.1437 2.00000
20 -6.9481 2.00000
21 -6.6443 2.00000
22 -6.5021 2.00000
23 -6.1701 2.00138
24 -5.8254 2.01898
25 -5.8083 1.98216
26 -0.6332 -0.00000
27 -0.0129 0.00000
28 0.4015 0.00000
29 0.4853 0.00000
30 0.7062 0.00000
31 1.0396 0.00000
32 1.1439 0.00000
33 1.3832 0.00000
34 1.5087 0.00000
35 1.6740 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.3691 2.00000
2 -24.1118 2.00000
3 -23.6256 2.00000
4 -23.1888 2.00000
5 -14.2810 2.00000
6 -13.6397 2.00000
7 -12.7179 2.00000
8 -11.6626 2.00000
9 -10.6395 2.00000
10 -9.8970 2.00000
11 -9.5572 2.00000
12 -9.3005 2.00000
13 -9.1864 2.00000
14 -8.6749 2.00000
15 -8.5793 2.00000
16 -8.1853 2.00000
17 -7.9581 2.00000
18 -7.5484 2.00000
19 -7.1454 2.00000
20 -6.9484 2.00000
21 -6.6446 2.00000
22 -6.5005 2.00000
23 -6.1646 2.00157
24 -5.8225 2.01360
25 -5.8088 1.98341
26 -0.6192 -0.00000
27 -0.0578 0.00000
28 0.5035 0.00000
29 0.5631 0.00000
30 0.7880 0.00000
31 0.9026 0.00000
32 1.1405 0.00000
33 1.2890 0.00000
34 1.4764 0.00000
35 1.5232 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.3690 2.00000
2 -24.1117 2.00000
3 -23.6256 2.00000
4 -23.1889 2.00000
5 -14.2810 2.00000
6 -13.6395 2.00000
7 -12.7178 2.00000
8 -11.6627 2.00000
9 -10.6399 2.00000
10 -9.8976 2.00000
11 -9.5560 2.00000
12 -9.3012 2.00000
13 -9.1858 2.00000
14 -8.6750 2.00000
15 -8.5785 2.00000
16 -8.1878 2.00000
17 -7.9569 2.00000
18 -7.5488 2.00000
19 -7.1430 2.00000
20 -6.9473 2.00000
21 -6.6438 2.00000
22 -6.5002 2.00000
23 -6.1666 2.00150
24 -5.8227 2.01403
25 -5.8085 1.98257
26 -0.6081 -0.00000
27 -0.0815 0.00000
28 0.4061 0.00000
29 0.5791 0.00000
30 0.7198 0.00000
31 0.9197 0.00000
32 1.0319 0.00000
33 1.3185 0.00000
34 1.6412 0.00000
35 1.7457 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.3689 2.00000
2 -24.1118 2.00000
3 -23.6256 2.00000
4 -23.1888 2.00000
5 -14.2818 2.00000
6 -13.6400 2.00000
7 -12.7152 2.00000
8 -11.6625 2.00000
9 -10.6427 2.00000
10 -9.8987 2.00000
11 -9.5572 2.00000
12 -9.3004 2.00000
13 -9.1854 2.00000
14 -8.6720 2.00000
15 -8.5741 2.00000
16 -8.1862 2.00000
17 -7.9569 2.00000
18 -7.5518 2.00000
19 -7.1455 2.00000
20 -6.9483 2.00000
21 -6.6438 2.00000
22 -6.5025 2.00000
23 -6.1674 2.00147
24 -5.8257 2.01958
25 -5.8107 1.98793
26 -0.6216 -0.00000
27 -0.0114 0.00000
28 0.5314 0.00000
29 0.6827 0.00000
30 0.7345 0.00000
31 0.8504 0.00000
32 1.1857 0.00000
33 1.2600 0.00000
34 1.4359 0.00000
35 1.6247 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.3686 2.00000
2 -24.1115 2.00000
3 -23.6252 2.00000
4 -23.1884 2.00000
5 -14.2809 2.00000
6 -13.6394 2.00000
7 -12.7177 2.00000
8 -11.6622 2.00000
9 -10.6390 2.00000
10 -9.8967 2.00000
11 -9.5574 2.00000
12 -9.3011 2.00000
13 -9.1847 2.00000
14 -8.6739 2.00000
15 -8.5774 2.00000
16 -8.1871 2.00000
17 -7.9576 2.00000
18 -7.5485 2.00000
19 -7.1444 2.00000
20 -6.9470 2.00000
21 -6.6429 2.00000
22 -6.5000 2.00000
23 -6.1635 2.00161
24 -5.8226 2.01372
25 -5.8104 1.98722
26 -0.6031 -0.00000
27 -0.0627 0.00000
28 0.5209 0.00000
29 0.6082 0.00000
30 0.7651 0.00000
31 0.9647 0.00000
32 1.2364 0.00000
33 1.3342 0.00000
34 1.4488 0.00000
35 1.5261 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
13.691 -16.776 -0.043 -0.022 0.002 0.054 0.027 -0.003
-16.776 20.586 0.054 0.028 -0.003 -0.069 -0.035 0.004
-0.043 0.054 -10.261 0.010 -0.035 12.677 -0.013 0.047
-0.022 0.028 0.010 -10.264 0.060 -0.013 12.681 -0.080
0.002 -0.003 -0.035 0.060 -10.365 0.047 -0.080 12.816
0.054 -0.069 12.677 -0.013 0.047 -15.582 0.018 -0.064
0.027 -0.035 -0.013 12.681 -0.080 0.018 -15.586 0.108
-0.003 0.004 0.047 -0.080 12.816 -0.064 0.108 -15.769
total augmentation occupancy for first ion, spin component: 1
3.015 0.575 0.149 0.074 -0.008 0.060 0.030 -0.003
0.575 0.140 0.139 0.070 -0.007 0.027 0.014 -0.001
0.149 0.139 2.265 -0.020 0.070 0.278 -0.014 0.048
0.074 0.070 -0.020 2.290 -0.119 -0.013 0.285 -0.082
-0.008 -0.007 0.070 -0.119 2.474 0.048 -0.083 0.420
0.060 0.027 0.278 -0.013 0.048 0.038 -0.004 0.014
0.030 0.014 -0.014 0.285 -0.083 -0.004 0.041 -0.023
-0.003 -0.001 0.048 -0.082 0.420 0.014 -0.023 0.079
------------------------ 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 -41.14333 1048.51868 -120.85178 -73.56997 -31.28714 -604.13091
Hartree 732.95496 1427.71177 692.62247 -55.94258 -10.32154 -431.93373
E(xc) -204.11068 -203.30864 -204.45980 -0.02700 -0.11319 -0.30787
Local -1279.92335 -3020.43906 -1166.31804 133.55294 37.32642 1022.09488
n-local 14.79010 19.92818 17.96557 0.48816 -0.43772 -0.84864
augment 7.95955 5.96975 8.22939 -0.33739 0.29699 0.61887
Kinetic 757.64346 710.09767 766.62323 -3.68867 5.81670 12.80691
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.2962389 -3.9885937 1.3441009 0.4755041 1.2805252 -1.7004867
in kB -6.8833365 -6.3904343 2.1534880 0.7618419 2.0516285 -2.7244812
external PRESSURE = -3.7067610 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
-----------------------------------------------------------------------------------------------
-.272E+02 0.180E+03 0.638E+02 0.281E+02 -.197E+03 -.727E+02 -.896E+00 0.175E+02 0.884E+01 0.229E-02 -.544E-03 -.284E-02
-.746E+02 -.448E+02 0.135E+03 0.767E+02 0.412E+02 -.150E+03 -.268E+01 0.379E+01 0.155E+02 -.490E-03 0.566E-02 -.177E-02
0.171E+02 0.582E+02 -.121E+03 -.379E+01 -.611E+02 0.127E+03 -.127E+02 0.147E+01 -.714E+01 0.262E-02 -.356E-02 -.375E-02
0.732E+02 -.168E+03 0.153E+02 -.871E+02 0.168E+03 -.303E+02 0.157E+02 0.517E+01 0.127E+02 0.478E-02 0.437E-02 -.618E-02
0.117E+03 0.133E+03 0.167E+01 -.120E+03 -.135E+03 -.190E+01 0.291E+01 0.203E+01 0.170E+00 0.151E-02 -.224E-02 -.235E-02
-.160E+03 0.687E+02 0.165E+02 0.163E+03 -.703E+02 -.155E+02 -.356E+01 0.136E+01 -.787E+00 -.304E-03 0.160E-02 -.164E-02
0.858E+02 -.290E+02 -.156E+03 -.869E+02 0.298E+02 0.159E+03 0.925E+00 0.240E-01 -.171E+01 0.527E-03 -.287E-03 -.736E-03
0.644E+01 -.133E+03 0.418E+02 -.472E+00 0.140E+03 -.424E+02 -.846E+01 -.618E+01 0.115E+00 -.173E-02 0.262E-02 -.314E-02
0.121E+02 0.431E+02 -.253E+02 -.123E+02 -.458E+02 0.271E+02 0.187E+00 0.265E+01 -.181E+01 0.162E-03 -.534E-03 -.156E-03
0.442E+02 0.123E+02 0.292E+02 -.467E+02 -.121E+02 -.313E+02 0.244E+01 -.234E+00 0.206E+01 -.351E-04 -.231E-03 -.521E-03
-.331E+02 0.284E+02 0.326E+02 0.346E+02 -.301E+02 -.349E+02 -.155E+01 0.174E+01 0.228E+01 -.135E-03 0.119E-03 -.388E-04
-.416E+02 0.276E+01 -.323E+02 0.434E+02 -.228E+01 0.350E+02 -.180E+01 -.427E+00 -.261E+01 -.332E-04 0.114E-03 -.378E-03
0.503E+02 0.138E+01 -.194E+02 -.541E+02 -.186E+01 0.199E+02 0.325E+01 0.370E+00 -.327E+00 -.119E-02 -.134E-03 0.882E-04
-.126E+02 -.112E+02 -.484E+02 0.143E+02 0.117E+02 0.515E+02 -.163E+01 -.569E+00 -.272E+01 0.748E-03 0.299E-03 0.116E-02
0.220E+02 -.237E+02 0.210E+02 -.218E+02 0.227E+02 -.207E+02 0.144E+01 -.966E+00 0.479E+00 0.137E-02 -.514E-03 0.420E-04
-.212E+02 -.299E+02 0.316E+02 0.242E+02 0.324E+02 -.355E+02 -.166E+01 -.193E+01 0.257E+01 -.998E-03 -.294E-03 0.895E-03
-.218E+02 -.306E+02 -.239E+02 0.229E+02 0.321E+02 0.277E+02 -.871E+00 -.142E+01 -.287E+01 -.279E-03 0.120E-03 -.167E-02
-.249E+02 -.778E+02 0.115E+02 0.251E+02 0.778E+02 -.114E+02 -.222E+01 -.431E+01 0.134E+01 0.116E-02 0.152E-02 -.153E-02
-----------------------------------------------------------------------------------------------
0.111E+02 -.200E+02 -.260E+02 -.320E-13 0.284E-13 -.711E-14 -.111E+02 0.200E+02 0.260E+02 0.997E-02 0.810E-02 -.245E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.67819 2.41716 4.74412 0.034976 -0.002405 -0.033264
5.65667 4.70681 3.69044 -0.549468 0.122648 -0.100150
3.29791 3.77627 6.59800 0.680447 -1.414673 -0.654089
2.84382 6.35558 6.26172 1.841019 5.046895 -2.382064
3.28046 2.48032 5.60175 0.052495 -0.041533 -0.063997
6.03193 3.24981 4.33430 -0.081190 -0.267429 0.141272
2.68603 5.10266 7.23024 -0.187190 0.881644 1.205162
5.28195 6.29107 3.79484 -2.497599 1.409868 -0.482106
3.19377 1.25511 6.42824 -0.003816 -0.118505 0.041245
2.14544 2.58858 4.65243 -0.074990 -0.003496 -0.054252
6.73596 2.46428 3.29836 0.037528 -0.023777 -0.080200
6.86719 3.45549 5.54414 0.055990 0.050032 0.063616
1.24304 4.91871 7.38881 -0.476136 -0.105873 0.176896
3.41712 5.34970 8.48401 0.053326 -0.029561 0.419000
3.76413 7.13821 3.39221 1.606655 -1.873002 0.750658
5.97040 6.99988 2.80050 1.312154 0.594390 -1.311418
5.64261 6.87195 5.06778 0.191964 0.065889 0.959106
3.36423 7.30359 5.99867 -1.996165 -4.291112 1.404585
-----------------------------------------------------------------------------------
total drift: -0.004632 -0.007690 0.022539
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -88.7877379763 eV
energy without entropy= -88.8116511022 energy(sigma->0) = -88.79570902
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.976 0.005 4.217
2 1.233 2.981 0.005 4.219
3 1.235 3.004 0.005 4.245
4 1.228 2.938 0.005 4.171
5 0.672 0.964 0.312 1.948
6 0.673 0.961 0.310 1.945
7 0.677 1.009 0.366 2.052
8 0.682 0.970 0.209 1.861
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.153
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.153
13 0.156 0.001 0.000 0.156
14 0.155 0.001 0.000 0.156
15 0.126 0.000 0.000 0.126
16 0.163 0.001 0.000 0.164
17 0.156 0.001 0.000 0.157
18 0.114 0.003 0.000 0.117
--------------------------------------------------
tot 9.12 15.81 1.22 26.15
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. 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): 164.546
User time (sec): 163.578
System time (sec): 0.968
Elapsed time (sec): 164.671
Maximum memory used (kb): 897348.
Average memory used (kb): N/A
Minor page faults: 190691
Major page faults: 0
Voluntary context switches: 2646