iterations/neb0_image08_iter148_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 03:23:18
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 0.471 0.228 0.494- 5 1.63 6 1.64
2 0.585 0.460 0.408- 6 1.64 8 1.65
3 0.320 0.349 0.680- 5 1.65 7 1.65
4 0.377 0.574 0.542- 8 1.63 7 1.64
5 0.331 0.221 0.577- 9 1.49 10 1.49 1 1.63 3 1.65
6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.513 0.674- 14 1.47 13 1.48 4 1.64 3 1.65
8 0.511 0.601 0.452- 17 1.48 16 1.49 4 1.63 2 1.65
9 0.329 0.095 0.657- 5 1.49
10 0.218 0.223 0.480- 5 1.49
11 0.662 0.230 0.331- 6 1.48
12 0.706 0.295 0.562- 6 1.49
13 0.159 0.548 0.659- 7 1.48
14 0.363 0.568 0.796- 7 1.47
15 0.323 0.886 0.456- 18 0.76
16 0.464 0.672 0.329- 8 1.49
17 0.607 0.682 0.531- 8 1.48
18 0.275 0.826 0.455- 15 0.76
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)
0.470969860 0.227550340 0.493886450
0.584631490 0.459742040 0.408496240
0.319511120 0.349127000 0.679604130
0.377099320 0.573672970 0.541624210
0.330577190 0.220607370 0.577003370
0.609699030 0.302366680 0.448817760
0.301125030 0.512922310 0.673914320
0.511007810 0.600779710 0.451883900
0.328650710 0.095111640 0.657165340
0.217582030 0.223234740 0.479535130
0.662407150 0.229889910 0.331048780
0.705846390 0.295374490 0.561788690
0.158531960 0.547621240 0.659040360
0.363367880 0.567735580 0.795712520
0.322573400 0.886462580 0.456068790
0.464456420 0.672187160 0.329260630
0.606786820 0.681659760 0.530948890
0.275262620 0.826472360 0.455258310
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)
0.47096986 0.22755034 0.49388645
0.58463149 0.45974204 0.40849624
0.31951112 0.34912700 0.67960413
0.37709932 0.57367297 0.54162421
0.33057719 0.22060737 0.57700337
0.60969903 0.30236668 0.44881776
0.30112503 0.51292231 0.67391432
0.51100781 0.60077971 0.45188390
0.32865071 0.09511164 0.65716534
0.21758203 0.22323474 0.47953513
0.66240715 0.22988991 0.33104878
0.70584639 0.29537449 0.56178869
0.15853196 0.54762124 0.65904036
0.36336788 0.56773558 0.79571252
0.32257340 0.88646258 0.45606879
0.46445642 0.67218716 0.32926063
0.60678682 0.68165976 0.53094889
0.27526262 0.82647236 0.45525831
position of ions in cartesian coordinates (Angst):
4.70969860 2.27550340 4.93886450
5.84631490 4.59742040 4.08496240
3.19511120 3.49127000 6.79604130
3.77099320 5.73672970 5.41624210
3.30577190 2.20607370 5.77003370
6.09699030 3.02366680 4.48817760
3.01125030 5.12922310 6.73914320
5.11007810 6.00779710 4.51883900
3.28650710 0.95111640 6.57165340
2.17582030 2.23234740 4.79535130
6.62407150 2.29889910 3.31048780
7.05846390 2.95374490 5.61788690
1.58531960 5.47621240 6.59040360
3.63367880 5.67735580 7.95712520
3.22573400 8.86462580 4.56068790
4.64456420 6.72187160 3.29260630
6.06786820 6.81659760 5.30948890
2.75262620 8.26472360 4.55258310
--------------------------------------------------------------------------------------------------------
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 1343
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3747584E+03 (-0.1428307E+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 = 1078.83217643
-Hartree energ DENC = -2869.49153164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11799181
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00691853
eigenvalues EBANDS = -267.43195522
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.75841790 eV
energy without entropy = 374.75149937 energy(sigma->0) = 374.75611173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 866
total energy-change (2. order) :-0.3710507E+03 (-0.3588780E+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 = 1078.83217643
-Hartree energ DENC = -2869.49153164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11799181
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00145823
eigenvalues EBANDS = -638.47719503
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.70771779 eV
energy without entropy = 3.70625956 energy(sigma->0) = 3.70723172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1003991E+03 (-0.1000875E+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 = 1078.83217643
-Hartree energ DENC = -2869.49153164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11799181
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01438729
eigenvalues EBANDS = -738.88918439
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.69134251 eV
energy without entropy = -96.70572980 energy(sigma->0) = -96.69613827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4541488E+01 (-0.4529072E+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 = 1078.83217643
-Hartree energ DENC = -2869.49153164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11799181
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01777303
eigenvalues EBANDS = -743.43405829
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23283067 eV
energy without entropy = -101.25060370 energy(sigma->0) = -101.23875501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8934033E-01 (-0.8929438E-01)
number of electron 50.0000099 magnetization
augmentation part 2.7019593 magnetization
Broyden mixing:
rms(total) = 0.22765E+01 rms(broyden)= 0.22756E+01
rms(prec ) = 0.27790E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -2869.49153164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.11799181
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01742706
eigenvalues EBANDS = -743.52305265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32217099 eV
energy without entropy = -101.33959806 energy(sigma->0) = -101.32798001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8684782E+01 (-0.3088290E+01)
number of electron 50.0000083 magnetization
augmentation part 2.1345995 magnetization
Broyden mixing:
rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01
rms(prec ) = 0.13235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1946
1.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -2971.60401140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95767838
PAW double counting = 3167.55549145 -3105.95558098
entropy T*S EENTRO = 0.01830927
eigenvalues EBANDS = -638.07660293
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.63738859 eV
energy without entropy = -92.65569786 energy(sigma->0) = -92.64349168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8704149E+00 (-0.1733281E+00)
number of electron 50.0000082 magnetization
augmentation part 2.0475296 magnetization
Broyden mixing:
rms(total) = 0.48026E+00 rms(broyden)= 0.48019E+00
rms(prec ) = 0.58393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1189 1.4430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -2998.38336103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15720322
PAW double counting = 4902.47567994 -4841.00929783
entropy T*S EENTRO = 0.01582001
eigenvalues EBANDS = -612.49034563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.76697369 eV
energy without entropy = -91.78279370 energy(sigma->0) = -91.77224703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3777749E+00 (-0.5535994E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0671742 magnetization
Broyden mixing:
rms(total) = 0.16146E+00 rms(broyden)= 0.16144E+00
rms(prec ) = 0.22027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4725
2.1923 1.1125 1.1125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3013.97940329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45955668
PAW double counting = 5682.34693701 -5620.89277654
entropy T*S EENTRO = 0.01403765
eigenvalues EBANDS = -597.80487794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38919879 eV
energy without entropy = -91.40323645 energy(sigma->0) = -91.39387801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8036389E-01 (-0.1308414E-01)
number of electron 50.0000083 magnetization
augmentation part 2.0693169 magnetization
Broyden mixing:
rms(total) = 0.42098E-01 rms(broyden)= 0.42077E-01
rms(prec ) = 0.84898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5750
2.4303 1.0993 1.0993 1.6711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3029.65409639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45720714
PAW double counting = 5985.22706614 -5923.82715864
entropy T*S EENTRO = 0.01388595
eigenvalues EBANDS = -582.99306674
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30883490 eV
energy without entropy = -91.32272085 energy(sigma->0) = -91.31346355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8325753E-02 (-0.4360218E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0588934 magnetization
Broyden mixing:
rms(total) = 0.29875E-01 rms(broyden)= 0.29863E-01
rms(prec ) = 0.52731E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6568
2.4986 2.4986 0.9552 1.1658 1.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3039.42387227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84367093
PAW double counting = 6001.23886387 -5939.85424536
entropy T*S EENTRO = 0.01421492
eigenvalues EBANDS = -573.58646888
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30050915 eV
energy without entropy = -91.31472407 energy(sigma->0) = -91.30524745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4590272E-02 (-0.1244459E-02)
number of electron 50.0000083 magnetization
augmentation part 2.0658537 magnetization
Broyden mixing:
rms(total) = 0.14184E-01 rms(broyden)= 0.14176E-01
rms(prec ) = 0.29447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6553
2.7892 1.9245 1.9245 0.9578 1.1679 1.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3040.78902849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75674406
PAW double counting = 5919.46683462 -5858.03583359
entropy T*S EENTRO = 0.01420611
eigenvalues EBANDS = -572.18534976
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30509942 eV
energy without entropy = -91.31930553 energy(sigma->0) = -91.30983479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2929571E-02 (-0.2730258E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0656246 magnetization
Broyden mixing:
rms(total) = 0.96269E-02 rms(broyden)= 0.96260E-02
rms(prec ) = 0.18431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7541
3.4927 2.4902 2.0527 1.1477 1.1477 0.9737 0.9737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3043.70931521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85997841
PAW double counting = 5940.58474061 -5879.15296983
entropy T*S EENTRO = 0.01416043
eigenvalues EBANDS = -569.37195103
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30802899 eV
energy without entropy = -91.32218942 energy(sigma->0) = -91.31274913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.3388234E-02 (-0.1131841E-03)
number of electron 50.0000083 magnetization
augmentation part 2.0643899 magnetization
Broyden mixing:
rms(total) = 0.48436E-02 rms(broyden)= 0.48421E-02
rms(prec ) = 0.94773E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8004
3.9623 2.4505 2.2292 0.9410 1.2176 1.2176 1.1924 1.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.22525472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86761328
PAW double counting = 5935.11561495 -5873.68139506
entropy T*S EENTRO = 0.01420243
eigenvalues EBANDS = -567.86952575
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31141722 eV
energy without entropy = -91.32561966 energy(sigma->0) = -91.31615137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3427581E-02 (-0.7956202E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0638177 magnetization
Broyden mixing:
rms(total) = 0.35234E-02 rms(broyden)= 0.35210E-02
rms(prec ) = 0.59086E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8831
5.3196 2.6570 2.3081 1.4473 0.9119 1.0682 1.0682 1.0837 1.0837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.88402734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87470016
PAW double counting = 5941.95870706 -5880.52650976
entropy T*S EENTRO = 0.01428440
eigenvalues EBANDS = -567.21932695
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31484480 eV
energy without entropy = -91.32912920 energy(sigma->0) = -91.31960627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.1257992E-02 (-0.2131546E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0630960 magnetization
Broyden mixing:
rms(total) = 0.35847E-02 rms(broyden)= 0.35840E-02
rms(prec ) = 0.50809E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9131
5.8632 2.7254 2.3259 1.8568 0.9489 0.9489 1.1164 1.1164 1.1147 1.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3046.13434076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.88129485
PAW double counting = 5944.92190831 -5883.49152276
entropy T*S EENTRO = 0.01426703
eigenvalues EBANDS = -566.97503709
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31610280 eV
energy without entropy = -91.33036982 energy(sigma->0) = -91.32085847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 668
total energy-change (2. order) :-0.1347133E-02 (-0.3309519E-04)
number of electron 50.0000083 magnetization
augmentation part 2.0639208 magnetization
Broyden mixing:
rms(total) = 0.17433E-02 rms(broyden)= 0.17406E-02
rms(prec ) = 0.26439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0034
6.8520 3.1766 2.5549 1.9376 1.1641 1.1641 1.2615 0.9727 0.9447 1.0047
1.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3046.04381209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87052936
PAW double counting = 5939.75084027 -5878.31841000
entropy T*S EENTRO = 0.01423354
eigenvalues EBANDS = -567.05815864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31744993 eV
energy without entropy = -91.33168347 energy(sigma->0) = -91.32219444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.5082062E-03 (-0.6480163E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0641488 magnetization
Broyden mixing:
rms(total) = 0.13685E-02 rms(broyden)= 0.13682E-02
rms(prec ) = 0.18144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9592
6.9923 3.2832 2.5419 2.1488 1.4414 0.9955 0.9955 1.1396 1.1396 0.9622
0.9622 0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3046.00697232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86785881
PAW double counting = 5939.89326099 -5878.46063846
entropy T*S EENTRO = 0.01424732
eigenvalues EBANDS = -567.09304209
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31795814 eV
energy without entropy = -91.33220545 energy(sigma->0) = -91.32270724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2212945E-03 (-0.4379701E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0642157 magnetization
Broyden mixing:
rms(total) = 0.10870E-02 rms(broyden)= 0.10863E-02
rms(prec ) = 0.13742E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9986
7.2207 3.7876 2.5276 2.5276 1.7128 0.9805 0.9805 1.1592 1.1592 1.0460
1.0460 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.96494305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86529961
PAW double counting = 5939.04858288 -5877.61560683
entropy T*S EENTRO = 0.01425817
eigenvalues EBANDS = -567.13309784
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31817943 eV
energy without entropy = -91.33243760 energy(sigma->0) = -91.32293215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 450
total energy-change (2. order) :-0.1241592E-03 (-0.1726319E-05)
number of electron 50.0000083 magnetization
augmentation part 2.0640033 magnetization
Broyden mixing:
rms(total) = 0.52195E-03 rms(broyden)= 0.52171E-03
rms(prec ) = 0.68054E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0188
7.6195 4.3319 2.7504 2.3789 1.8521 0.9889 0.9889 0.9490 1.0100 1.0100
1.0871 1.0871 1.1048 1.1048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.97687628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86640238
PAW double counting = 5940.01925956 -5878.58678856
entropy T*S EENTRO = 0.01425996
eigenvalues EBANDS = -567.12188828
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31830359 eV
energy without entropy = -91.33256355 energy(sigma->0) = -91.32305691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 512
total energy-change (2. order) :-0.2844900E-04 (-0.5830412E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0638836 magnetization
Broyden mixing:
rms(total) = 0.22377E-03 rms(broyden)= 0.22353E-03
rms(prec ) = 0.31523E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9988
7.6760 4.5032 2.6192 2.4377 1.9872 1.0048 1.0048 1.2024 1.2024 1.2867
1.1332 1.1332 0.9171 0.9371 0.9371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.98897447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86737389
PAW double counting = 5940.42370503 -5878.99136433
entropy T*S EENTRO = 0.01425577
eigenvalues EBANDS = -567.11065555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31833204 eV
energy without entropy = -91.33258780 energy(sigma->0) = -91.32308396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 401
total energy-change (2. order) :-0.2441559E-04 (-0.5080410E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0638911 magnetization
Broyden mixing:
rms(total) = 0.20277E-03 rms(broyden)= 0.20256E-03
rms(prec ) = 0.26414E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0247
7.8881 4.8863 2.8090 2.8090 2.1342 1.8592 0.9993 0.9993 1.1329 1.1329
1.0479 1.0479 0.9364 0.9364 0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.98401872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86723634
PAW double counting = 5940.29103172 -5878.85865915
entropy T*S EENTRO = 0.01425226
eigenvalues EBANDS = -567.11552654
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31835645 eV
energy without entropy = -91.33260872 energy(sigma->0) = -91.32310721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.7127546E-05 (-0.1597948E-06)
number of electron 50.0000083 magnetization
augmentation part 2.0638911 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1078.83217643
-Hartree energ DENC = -3045.98249457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86712868
PAW double counting = 5940.20152466 -5878.76913617
entropy T*S EENTRO = 0.01425246
eigenvalues EBANDS = -567.11696628
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31836358 eV
energy without entropy = -91.33261604 energy(sigma->0) = -91.32311440
--------------------------------------------------------------------------------------------------------
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 -79.7232 2 -79.7265 3 -79.6952 4 -79.7544 5 -93.1340
6 -93.1251 7 -93.1614 8 -93.1432 9 -39.6747 10 -39.6251
11 -39.6746 12 -39.6135 13 -39.7993 14 -39.8071 15 -40.3383
16 -39.6053 17 -39.6927 18 -40.3488
E-fermi : -5.7069 XC(G=0): -2.5978 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3395 2.00000
2 -23.8240 2.00000
3 -23.7906 2.00000
4 -23.2562 2.00000
5 -14.3162 2.00000
6 -13.1938 2.00000
7 -12.9695 2.00000
8 -11.0925 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
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
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-16.771 20.579 0.042 0.024 -0.003 -0.053 -0.030 0.003
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-0.019 0.024 0.013 -10.254 0.062 -0.018 12.666 -0.083
0.002 -0.003 -0.039 0.062 -10.359 0.052 -0.083 12.808
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total augmentation occupancy for first ion, spin component: 1
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-0.003 -0.001 0.053 -0.085 0.427 0.015 -0.024 0.082
------------------------ 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 201.22900 1182.76524 -305.16412 -24.13235 -47.19254 -731.52497
Hartree 878.46703 1645.13324 522.38341 -28.99779 -34.24317 -474.54549
E(xc) -204.57751 -204.06018 -204.93363 0.09701 -0.04640 -0.63318
Local -1655.70984 -3387.06965 -808.10077 57.45499 80.24714 1181.75948
n-local 15.24707 14.46041 15.11501 -0.59355 0.28961 1.13686
augment 7.55706 7.00101 7.99794 -0.03937 0.02884 0.75529
Kinetic 748.07430 730.89877 762.93214 -3.71961 1.15342 22.50424
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.1798422 -3.3381040 -2.2369723 0.0693251 0.2369061 -0.5477798
in kB -3.4924937 -5.3482346 -3.5840263 0.1110711 0.3795656 -0.8776404
external PRESSURE = -4.1415849 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
-----------------------------------------------------------------------------------------------
-.318E+02 0.178E+03 0.631E+02 0.326E+02 -.192E+03 -.709E+02 -.749E+00 0.134E+02 0.763E+01 0.190E-03 0.105E-03 0.161E-03
-.150E+03 -.509E+02 0.150E+03 0.160E+03 0.543E+02 -.166E+03 -.938E+01 -.341E+01 0.164E+02 0.377E-03 0.305E-03 -.524E-03
0.871E+02 0.646E+02 -.196E+03 -.853E+02 -.713E+02 0.217E+03 -.190E+01 0.674E+01 -.208E+02 -.189E-03 -.517E-04 0.738E-03
0.884E+02 -.147E+03 0.183E+02 -.101E+03 0.154E+03 -.266E+02 0.120E+02 -.693E+01 0.837E+01 0.166E-03 0.227E-03 0.133E-03
0.117E+03 0.142E+03 -.879E+01 -.120E+03 -.144E+03 0.819E+01 0.219E+01 0.211E+01 0.677E+00 -.994E-03 0.289E-03 0.994E-03
-.163E+03 0.850E+02 0.383E+02 0.166E+03 -.869E+02 -.380E+02 -.348E+01 0.189E+01 -.285E+00 0.837E-03 0.118E-02 -.487E-03
0.104E+03 -.940E+02 -.134E+03 -.106E+03 0.959E+02 0.136E+03 0.159E+01 -.209E+01 -.229E+01 0.167E-04 -.487E-03 0.307E-03
-.692E+02 -.156E+03 0.650E+02 0.701E+02 0.159E+03 -.653E+02 -.810E+00 -.349E+01 -.153E-01 0.434E-03 -.481E-03 -.283E-03
0.104E+02 0.422E+02 -.271E+02 -.104E+02 -.448E+02 0.289E+02 0.461E-01 0.269E+01 -.171E+01 -.629E-04 -.536E-04 0.808E-04
0.446E+02 0.146E+02 0.286E+02 -.470E+02 -.145E+02 -.307E+02 0.238E+01 -.385E-01 0.206E+01 -.843E-04 -.240E-05 0.328E-04
-.289E+02 0.273E+02 0.389E+02 0.300E+02 -.289E+02 -.416E+02 -.116E+01 0.161E+01 0.257E+01 0.629E-04 0.250E-04 -.742E-04
-.444E+02 0.114E+02 -.293E+02 0.465E+02 -.115E+02 0.318E+02 -.206E+01 0.168E+00 -.241E+01 0.683E-04 0.587E-04 0.208E-04
0.507E+02 -.181E+02 -.891E+01 -.541E+02 0.189E+02 0.862E+01 0.315E+01 -.769E+00 0.352E+00 -.405E-05 -.202E-04 0.601E-04
-.794E+01 -.242E+02 -.490E+02 0.937E+01 0.255E+02 0.519E+02 -.140E+01 -.121E+01 -.270E+01 0.652E-05 -.102E-05 0.463E-04
-.296E+01 -.194E+02 0.714E+01 0.568E+01 0.229E+02 -.710E+01 -.301E+01 -.381E+01 -.443E-01 -.251E-05 -.398E-04 0.206E-04
0.584E+01 -.306E+02 0.438E+02 -.669E+01 0.320E+02 -.463E+02 0.102E+01 -.153E+01 0.259E+01 0.472E-04 0.816E-05 -.363E-04
-.366E+02 -.360E+02 -.176E+02 0.388E+02 0.378E+02 0.193E+02 -.206E+01 -.175E+01 -.171E+01 -.199E-04 -.148E-04 -.203E-04
0.264E+02 0.301E+01 0.820E+01 -.291E+02 -.649E+01 -.825E+01 0.302E+01 0.384E+01 0.552E-01 0.590E-04 0.432E-04 0.236E-04
-----------------------------------------------------------------------------------------------
0.626E+00 -.742E+01 -.876E+01 0.355E-14 0.613E-13 -.266E-13 -.621E+00 0.741E+01 0.877E+01 0.907E-03 0.109E-02 0.119E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70970 2.27550 4.93886 0.104482 -0.031111 -0.147838
5.84631 4.59742 4.08496 -0.141540 0.061138 0.025494
3.19511 3.49127 6.79604 -0.097129 0.029849 0.028367
3.77099 5.73673 5.41624 -0.141806 -0.099152 0.109979
3.30577 2.20607 5.77003 -0.168299 -0.047154 0.080168
6.09699 3.02367 4.48818 0.047008 -0.073728 0.031325
3.01125 5.12922 6.73914 0.185359 -0.223794 -0.240150
5.11008 6.00780 4.51884 0.029403 0.039448 -0.294691
3.28651 0.95112 6.57165 0.020254 0.101381 0.018519
2.17582 2.23235 4.79535 0.029908 0.024159 0.023673
6.62407 2.29890 3.31049 0.004242 0.043037 -0.129919
7.05846 2.95374 5.61789 0.052514 0.052315 0.090899
1.58532 5.47621 6.59040 -0.209976 0.036308 0.063374
3.63368 5.67736 7.95713 0.028918 0.096037 0.230190
3.22573 8.86463 4.56069 -0.286626 -0.296992 -0.007347
4.64456 6.72187 3.29261 0.173500 -0.141776 0.060243
6.06787 6.81660 5.30949 0.112444 0.069377 0.050236
2.75263 8.26472 4.55258 0.257345 0.360658 0.007475
-----------------------------------------------------------------------------------
total drift: 0.005831 -0.002040 0.012294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3183635817 eV
energy without entropy= -91.3326160439 energy(sigma->0) = -91.32311440
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.985 0.005 4.223
2 1.236 2.971 0.005 4.212
3 1.238 2.966 0.005 4.210
4 1.235 2.982 0.005 4.222
5 0.672 0.958 0.308 1.938
6 0.671 0.959 0.309 1.939
7 0.675 0.962 0.306 1.944
8 0.672 0.956 0.308 1.936
9 0.152 0.001 0.000 0.152
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.154 0.001 0.000 0.154
14 0.154 0.001 0.000 0.154
15 0.155 0.001 0.000 0.156
16 0.151 0.001 0.000 0.152
17 0.153 0.001 0.000 0.154
18 0.154 0.001 0.000 0.155
--------------------------------------------------
tot 9.16 15.75 1.25 26.16
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): 159.200
User time (sec): 158.384
System time (sec): 0.816
Elapsed time (sec): 159.331
Maximum memory used (kb): 890252.
Average memory used (kb): N/A
Minor page faults: 145502
Major page faults: 0
Voluntary context switches: 2480