./iterations/neb0_image07_iter18_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 21:18:07
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 0.470 0.224 0.485- 6 1.65 5 1.65
2 0.555 0.462 0.391- 6 1.67 8 1.67
3 0.331 0.360 0.672- 5 1.63 7 1.66
4 0.360 0.604 0.549- 7 1.71 8 1.73
5 0.332 0.228 0.577- 9 1.49 10 1.51 3 1.63 1 1.65
6 0.603 0.310 0.440- 11 1.50 12 1.50 1 1.65 2 1.67
7 0.291 0.521 0.681- 14 1.54 13 1.56 3 1.66 4 1.71
8 0.497 0.610 0.442- 17 1.50 16 1.58 2 1.67 4 1.73
9 0.333 0.110 0.668- 5 1.49
10 0.215 0.228 0.482- 5 1.51
11 0.665 0.235 0.326- 6 1.50
12 0.697 0.323 0.556- 6 1.50
13 0.136 0.519 0.695- 7 1.56
14 0.343 0.558 0.821- 7 1.54
15 0.337 0.815 0.419- 18 0.72
16 0.522 0.683 0.305- 8 1.58
17 0.596 0.677 0.532- 8 1.50
18 0.326 0.805 0.490- 15 0.72
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)
0.469860940 0.224065120 0.485413170
0.555201170 0.462332940 0.391016870
0.330737870 0.360187080 0.671989150
0.360050090 0.603849850 0.548617470
0.332424800 0.228234520 0.577113600
0.602805080 0.309843290 0.439979520
0.290634830 0.521192530 0.680689330
0.496510360 0.610441470 0.442303550
0.333382140 0.109535610 0.667832040
0.215306940 0.227582020 0.482487990
0.665388670 0.235109090 0.326457860
0.697410660 0.322979900 0.555595420
0.135664030 0.518535730 0.694939370
0.342921660 0.558489580 0.820899350
0.337395950 0.815244670 0.419040030
0.521827820 0.683404160 0.304959780
0.596282110 0.676651970 0.532089420
0.326281040 0.804838440 0.489634100
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)
0.46986094 0.22406512 0.48541317
0.55520117 0.46233294 0.39101687
0.33073787 0.36018708 0.67198915
0.36005009 0.60384985 0.54861747
0.33242480 0.22823452 0.57711360
0.60280508 0.30984329 0.43997952
0.29063483 0.52119253 0.68068933
0.49651036 0.61044147 0.44230355
0.33338214 0.10953561 0.66783204
0.21530694 0.22758202 0.48248799
0.66538867 0.23510909 0.32645786
0.69741066 0.32297990 0.55559542
0.13566403 0.51853573 0.69493937
0.34292166 0.55848958 0.82089935
0.33739595 0.81524467 0.41904003
0.52182782 0.68340416 0.30495978
0.59628211 0.67665197 0.53208942
0.32628104 0.80483844 0.48963410
position of ions in cartesian coordinates (Angst):
4.69860940 2.24065120 4.85413170
5.55201170 4.62332940 3.91016870
3.30737870 3.60187080 6.71989150
3.60050090 6.03849850 5.48617470
3.32424800 2.28234520 5.77113600
6.02805080 3.09843290 4.39979520
2.90634830 5.21192530 6.80689330
4.96510360 6.10441470 4.42303550
3.33382140 1.09535610 6.67832040
2.15306940 2.27582020 4.82487990
6.65388670 2.35109090 3.26457860
6.97410660 3.22979900 5.55595420
1.35664030 5.18535730 6.94939370
3.42921660 5.58489580 8.20899350
3.37395950 8.15244670 4.19040030
5.21827820 6.83404160 3.04959780
5.96282110 6.76651970 5.32089420
3.26281040 8.04838440 4.89634100
--------------------------------------------------------------------------------------------------------
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 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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 1339
Maximum index for augmentation-charges 4064 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3653452E+03 (-0.1426451E+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 = 1030.37081509
-Hartree energ DENC = -2832.55403369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68450317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = -0.00646479
eigenvalues EBANDS = -264.87441133
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.34522644 eV
energy without entropy = 365.35169122 energy(sigma->0) = 365.34738137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3633417E+03 (-0.3514336E+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 = 1030.37081509
-Hartree energ DENC = -2832.55403369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68450317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00150880
eigenvalues EBANDS = -628.22411335
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2.00349801 eV
energy without entropy = 2.00198920 energy(sigma->0) = 2.00299507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.9766921E+02 (-0.9731796E+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 = 1030.37081509
-Hartree energ DENC = -2832.55403369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68450317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01347034
eigenvalues EBANDS = -725.90528287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.66570997 eV
energy without entropy = -95.67918031 energy(sigma->0) = -95.67020008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4157121E+01 (-0.4143778E+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 = 1030.37081509
-Hartree energ DENC = -2832.55403369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68450317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01454258
eigenvalues EBANDS = -730.06347580
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.82283066 eV
energy without entropy = -99.83737325 energy(sigma->0) = -99.82767819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8261553E-01 (-0.8257983E-01)
number of electron 50.0000026 magnetization
augmentation part 2.6866388 magnetization
Broyden mixing:
rms(total) = 0.21866E+01 rms(broyden)= 0.21857E+01
rms(prec ) = 0.27007E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2832.55403369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.68450317
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01440484
eigenvalues EBANDS = -730.14595359
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -99.90544620 eV
energy without entropy = -99.91985104 energy(sigma->0) = -99.91024781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8525210E+01 (-0.3087995E+01)
number of electron 50.0000019 magnetization
augmentation part 2.1022043 magnetization
Broyden mixing:
rms(total) = 0.11393E+01 rms(broyden)= 0.11389E+01
rms(prec ) = 0.12721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1462
1.1462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2932.30125316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.36036770
PAW double counting = 3021.51041353 -2959.79785923
entropy T*S EENTRO = 0.01282626
eigenvalues EBANDS = -627.17069793
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38023654 eV
energy without entropy = -91.39306281 energy(sigma->0) = -91.38451197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8036672E+00 (-0.1683050E+00)
number of electron 50.0000018 magnetization
augmentation part 2.0200686 magnetization
Broyden mixing:
rms(total) = 0.47537E+00 rms(broyden)= 0.47531E+00
rms(prec ) = 0.58150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
1.1115 1.3905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2955.17393609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.27632819
PAW double counting = 4492.45263890 -4430.79071447
entropy T*S EENTRO = 0.01376228
eigenvalues EBANDS = -605.36061445
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.57656936 eV
energy without entropy = -90.59033163 energy(sigma->0) = -90.58115678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3652828E+00 (-0.6376773E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0423658 magnetization
Broyden mixing:
rms(total) = 0.16689E+00 rms(broyden)= 0.16687E+00
rms(prec ) = 0.22709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4417
2.1245 1.1003 1.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2970.06451421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.51401154
PAW double counting = 5148.04876748 -5086.37045053
entropy T*S EENTRO = 0.01359063
eigenvalues EBANDS = -591.35865774
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.21128654 eV
energy without entropy = -90.22487718 energy(sigma->0) = -90.21581676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 717
total energy-change (2. order) : 0.8306793E-01 (-0.1286172E-01)
number of electron 50.0000020 magnetization
augmentation part 2.0391114 magnetization
Broyden mixing:
rms(total) = 0.47427E-01 rms(broyden)= 0.47404E-01
rms(prec ) = 0.88779E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
2.3744 1.0550 1.0550 1.4800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2985.78745938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49221833
PAW double counting = 5385.37419254 -5323.75382531
entropy T*S EENTRO = 0.01351992
eigenvalues EBANDS = -576.47283099
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12821861 eV
energy without entropy = -90.14173852 energy(sigma->0) = -90.13272525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.1010160E-01 (-0.2816994E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0332413 magnetization
Broyden mixing:
rms(total) = 0.27798E-01 rms(broyden)= 0.27790E-01
rms(prec ) = 0.55253E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
2.4610 2.4610 0.9829 1.1398 1.1398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2993.41445685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.81079870
PAW double counting = 5403.89210113 -5342.27964269
entropy T*S EENTRO = 0.01391747
eigenvalues EBANDS = -569.14680105
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.11811701 eV
energy without entropy = -90.13203448 energy(sigma->0) = -90.12275617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 602
total energy-change (2. order) :-0.4161213E-02 (-0.1368470E-02)
number of electron 50.0000020 magnetization
augmentation part 2.0405748 magnetization
Broyden mixing:
rms(total) = 0.20066E-01 rms(broyden)= 0.20055E-01
rms(prec ) = 0.35199E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4862
2.4316 2.3367 0.9810 0.9810 1.0934 1.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2996.65893387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.80515548
PAW double counting = 5326.11502426 -5264.46618466
entropy T*S EENTRO = 0.01461811
eigenvalues EBANDS = -565.93792384
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12227823 eV
energy without entropy = -90.13689634 energy(sigma->0) = -90.12715093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.6736590E-03 (-0.3524669E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0359910 magnetization
Broyden mixing:
rms(total) = 0.10936E-01 rms(broyden)= 0.10932E-01
rms(prec ) = 0.24596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5707
2.6193 2.6193 1.3350 1.3350 0.9283 1.0791 1.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -2998.40336137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.88861257
PAW double counting = 5351.13855172 -5289.49768947
entropy T*S EENTRO = 0.01438725
eigenvalues EBANDS = -564.26941887
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12295189 eV
energy without entropy = -90.13733913 energy(sigma->0) = -90.12774763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 622
total energy-change (2. order) :-0.4818196E-02 (-0.5009494E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0373251 magnetization
Broyden mixing:
rms(total) = 0.11140E-01 rms(broyden)= 0.11132E-01
rms(prec ) = 0.17295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6155
3.3853 2.2451 2.2451 0.9340 1.1021 1.1021 0.9551 0.9551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3000.39943481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90242867
PAW double counting = 5340.34529089 -5278.68702460
entropy T*S EENTRO = 0.01407179
eigenvalues EBANDS = -562.30906830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12777008 eV
energy without entropy = -90.14184187 energy(sigma->0) = -90.13246068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1468905E-02 (-0.9744323E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0356007 magnetization
Broyden mixing:
rms(total) = 0.61907E-02 rms(broyden)= 0.61891E-02
rms(prec ) = 0.10286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6248
3.8574 2.5758 2.1357 1.0473 1.0473 1.0968 1.0968 0.9330 0.8332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.42270598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.93191617
PAW double counting = 5347.64226262 -5285.98784298
entropy T*S EENTRO = 0.01434275
eigenvalues EBANDS = -561.31317783
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.12923899 eV
energy without entropy = -90.14358173 energy(sigma->0) = -90.13401990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 714
total energy-change (2. order) :-0.2472943E-02 (-0.1341234E-03)
number of electron 50.0000020 magnetization
augmentation part 2.0356054 magnetization
Broyden mixing:
rms(total) = 0.42976E-02 rms(broyden)= 0.42901E-02
rms(prec ) = 0.68803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7594
5.2041 2.7023 2.1733 1.4797 1.0438 1.0438 1.0678 1.0678 0.9111 0.8998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.77620753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92643717
PAW double counting = 5344.26467223 -5282.61066566
entropy T*S EENTRO = 0.01458248
eigenvalues EBANDS = -560.95649690
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13171193 eV
energy without entropy = -90.14629441 energy(sigma->0) = -90.13657276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 802
total energy-change (2. order) :-0.1771347E-02 (-0.2418058E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0357020 magnetization
Broyden mixing:
rms(total) = 0.25009E-02 rms(broyden)= 0.25006E-02
rms(prec ) = 0.38317E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7913
5.9402 2.6820 2.3145 1.7809 1.0139 1.0139 1.0736 1.0736 0.9104 0.9505
0.9505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.97709369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92440601
PAW double counting = 5345.29858287 -5283.64412144
entropy T*S EENTRO = 0.01449729
eigenvalues EBANDS = -560.75572058
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13348328 eV
energy without entropy = -90.14798057 energy(sigma->0) = -90.13831571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.9446835E-03 (-0.1099265E-04)
number of electron 50.0000020 magnetization
augmentation part 2.0358004 magnetization
Broyden mixing:
rms(total) = 0.10153E-02 rms(broyden)= 0.10141E-02
rms(prec ) = 0.19563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8998
6.8275 2.9512 2.5038 2.0729 1.0432 1.0432 1.2504 1.0679 1.0679 1.0292
1.0292 0.9112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3002.03887409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92373400
PAW double counting = 5346.02020192 -5284.36631687
entropy T*S EENTRO = 0.01448891
eigenvalues EBANDS = -560.69362812
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13442796 eV
energy without entropy = -90.14891687 energy(sigma->0) = -90.13925760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.7050640E-03 (-0.7060830E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0358350 magnetization
Broyden mixing:
rms(total) = 0.61990E-03 rms(broyden)= 0.61932E-03
rms(prec ) = 0.98129E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9378
7.0856 3.4978 2.6297 2.1198 1.6274 1.0341 1.0341 1.1174 1.1174 1.0452
1.0452 0.8912 0.9467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.98925645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.92004771
PAW double counting = 5346.15448375 -5284.50074544
entropy T*S EENTRO = 0.01446973
eigenvalues EBANDS = -560.74009861
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13513302 eV
energy without entropy = -90.14960276 energy(sigma->0) = -90.13995627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 485
total energy-change (2. order) :-0.1819914E-03 (-0.1328667E-05)
number of electron 50.0000020 magnetization
augmentation part 2.0358538 magnetization
Broyden mixing:
rms(total) = 0.52939E-03 rms(broyden)= 0.52931E-03
rms(prec ) = 0.70452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9797
7.5378 4.0811 2.6194 2.2842 1.7866 1.0432 1.0432 1.2162 1.2162 1.0713
1.0713 0.9154 0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.97084521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91902205
PAW double counting = 5346.02080100 -5284.36687790
entropy T*S EENTRO = 0.01447061
eigenvalues EBANDS = -560.75785184
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13531502 eV
energy without entropy = -90.14978562 energy(sigma->0) = -90.14013855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.6458469E-04 (-0.7989355E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0358479 magnetization
Broyden mixing:
rms(total) = 0.35721E-03 rms(broyden)= 0.35713E-03
rms(prec ) = 0.47147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
7.5892 4.3370 2.4796 2.4796 1.7565 1.7565 1.6516 1.0363 1.0363 1.0740
1.0740 0.9306 1.0096 0.9816 0.9816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.95808128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91855774
PAW double counting = 5345.86097619 -5284.20693026
entropy T*S EENTRO = 0.01447643
eigenvalues EBANDS = -560.77034469
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13537960 eV
energy without entropy = -90.14985603 energy(sigma->0) = -90.14020508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 430
total energy-change (2. order) :-0.3503028E-04 (-0.6612388E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0358766 magnetization
Broyden mixing:
rms(total) = 0.21132E-03 rms(broyden)= 0.21105E-03
rms(prec ) = 0.27689E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0238
7.8312 4.7304 2.7157 2.7157 1.9121 1.9121 1.0365 1.0365 1.3057 1.3057
1.0755 1.0755 0.9441 0.9441 0.9381 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.95404385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91831157
PAW double counting = 5345.53988517 -5283.88587831
entropy T*S EENTRO = 0.01449028
eigenvalues EBANDS = -560.77414577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13541463 eV
energy without entropy = -90.14990491 energy(sigma->0) = -90.14024472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 466
total energy-change (2. order) :-0.8567406E-05 (-0.2861054E-06)
number of electron 50.0000020 magnetization
augmentation part 2.0358766 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1030.37081509
-Hartree energ DENC = -3001.96095754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.91877669
PAW double counting = 5345.64301826 -5283.98903833
entropy T*S EENTRO = 0.01449068
eigenvalues EBANDS = -560.76767924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.13542320 eV
energy without entropy = -90.14991387 energy(sigma->0) = -90.14025342
--------------------------------------------------------------------------------------------------------
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 -79.5407 2 -79.6232 3 -79.6833 4 -79.7941 5 -93.0544
6 -93.1595 7 -93.5676 8 -93.5999 9 -39.5446 10 -39.5468
11 -39.7067 12 -39.6150 13 -39.6829 14 -39.6082 15 -40.6746
16 -39.6830 17 -39.3846 18 -40.7796
E-fermi : -5.5930 XC(G=0): -2.6179 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.1351 2.00000
2 -23.6552 2.00000
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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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-16.732 20.529 0.054 0.028 -0.001 -0.068 -0.035 0.001
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-0.022 0.028 0.011 -10.224 0.062 -0.015 12.625 -0.083
0.001 -0.001 -0.037 0.062 -10.315 0.049 -0.083 12.747
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total augmentation occupancy for first ion, spin component: 1
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0.148 0.137 2.261 -0.025 0.071 0.277 -0.016 0.050
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-0.001 -0.001 0.050 -0.085 0.409 0.014 -0.024 0.076
------------------------ 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 16.26249 1198.10123 -183.99499 -92.71721 -45.25837 -727.69281
Hartree 741.82563 1658.79533 601.34544 -60.58417 -40.07986 -472.56663
E(xc) -203.40042 -202.77986 -203.43954 -0.16285 -0.14584 -0.64288
Local -1338.19511 -3417.85644 -999.33933 149.64557 84.61507 1178.39534
n-local 12.62289 12.32700 14.54253 0.85657 1.54319 -1.16731
augment 7.70264 7.14770 7.56287 0.09971 -0.15865 0.94440
Kinetic 747.20993 733.16289 745.94668 2.05329 0.59762 27.20004
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.4389082 -3.5690843 -9.8432837 -0.8090942 1.1131610 4.4701501
in kB -13.5206273 -5.7183059 -15.7706861 -1.2963124 1.7834813 7.1619731
external PRESSURE = -11.6698731 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
-----------------------------------------------------------------------------------------------
-.320E+02 0.188E+03 0.643E+02 0.323E+02 -.206E+03 -.731E+02 -.323E+00 0.173E+02 0.897E+01 -.122E-04 -.413E-03 -.173E-03
-.106E+03 -.407E+02 0.165E+03 0.109E+03 0.425E+02 -.185E+03 -.311E+01 -.194E+01 0.203E+02 0.908E-04 0.165E-03 0.221E-03
0.576E+02 0.548E+02 -.181E+03 -.505E+02 -.584E+02 0.200E+03 -.711E+01 0.423E+01 -.183E+02 -.594E-04 0.197E-03 -.544E-04
0.872E+02 -.146E+03 0.472E+00 -.963E+02 0.160E+03 -.469E+01 0.926E+01 -.150E+02 0.419E+01 0.191E-03 -.164E-04 0.350E-03
0.117E+03 0.142E+03 -.129E+02 -.119E+03 -.144E+03 0.134E+02 0.241E+01 0.105E+01 -.947E+00 0.854E-03 -.356E-03 -.764E-03
-.171E+03 0.696E+02 0.374E+02 0.173E+03 -.711E+02 -.363E+02 -.304E+01 0.188E+01 -.100E+01 -.688E-03 -.893E-03 0.363E-03
0.106E+03 -.908E+02 -.124E+03 -.108E+03 0.881E+02 0.129E+03 0.202E+01 0.229E+01 -.498E+01 -.371E-03 -.372E-05 0.692E-03
-.467E+02 -.138E+03 0.644E+02 0.564E+02 0.140E+03 -.639E+02 -.868E+01 -.276E+01 -.764E-01 0.538E-03 0.427E-03 -.285E-03
0.951E+01 0.412E+02 -.300E+02 -.951E+01 -.436E+02 0.318E+02 -.365E-01 0.249E+01 -.193E+01 0.887E-05 -.611E-04 -.382E-04
0.453E+02 0.154E+02 0.264E+02 -.475E+02 -.154E+02 -.282E+02 0.237E+01 0.321E-01 0.194E+01 0.125E-04 -.288E-04 -.116E-04
-.312E+02 0.260E+02 0.363E+02 0.324E+02 -.274E+02 -.386E+02 -.131E+01 0.161E+01 0.238E+01 0.145E-05 -.678E-04 -.107E-04
-.446E+02 0.545E+01 -.291E+02 0.465E+02 -.518E+01 0.313E+02 -.195E+01 -.262E+00 -.239E+01 0.132E-04 -.132E-04 0.267E-04
0.481E+02 -.848E+01 -.152E+02 -.500E+02 0.881E+01 0.149E+02 0.278E+01 0.161E+00 -.380E+00 -.338E-04 0.180E-04 0.561E-04
-.424E+01 -.182E+02 -.479E+02 0.515E+01 0.191E+02 0.496E+02 -.929E+00 -.578E+00 -.268E+01 -.137E-04 0.458E-04 0.313E-04
0.899E+01 -.229E+02 0.334E+02 -.814E+01 0.243E+02 -.400E+02 -.759E+00 -.822E+00 0.535E+01 0.467E-04 0.690E-04 0.770E-05
-.111E+02 -.293E+02 0.405E+02 0.105E+02 0.301E+02 -.418E+02 -.692E+00 -.116E+01 0.234E+01 0.229E-04 0.729E-04 -.127E-04
-.394E+02 -.318E+02 -.198E+02 0.415E+02 0.330E+02 0.216E+02 -.207E+01 -.139E+01 -.184E+01 0.209E-04 0.358E-04 -.827E-05
0.170E+02 -.244E+02 -.132E+02 -.182E+02 0.237E+02 0.195E+02 0.926E+00 0.828E+00 -.543E+01 0.348E-04 0.126E-03 -.248E-04
-----------------------------------------------------------------------------------------------
0.102E+02 -.796E+01 -.547E+01 0.320E-13 0.817E-13 0.103E-12 -.102E+02 0.797E+01 0.547E+01 0.656E-03 -.696E-03 0.365E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.69861 2.24065 4.85413 -0.029544 -0.015173 0.096414
5.55201 4.62333 3.91017 -0.339322 -0.152126 0.567730
3.30738 3.60187 6.71989 -0.058798 0.711910 0.097291
3.60050 6.03850 5.48617 0.122555 -1.116142 -0.025348
3.32425 2.28235 5.77114 0.143966 -0.599142 -0.441556
6.02805 3.09843 4.39980 -0.352043 0.297970 0.034539
2.90635 5.21193 6.80689 0.163294 -0.411963 0.141044
4.96510 6.10441 4.42304 0.942898 -0.135841 0.389584
3.33382 1.09536 6.67832 -0.036859 0.073215 -0.135923
2.15307 2.27582 4.82488 0.162549 0.012705 0.195095
6.65389 2.35109 3.26458 -0.092437 0.258788 0.080359
6.97411 3.22980 5.55595 -0.083141 0.011909 -0.122792
1.35664 5.18536 6.94939 0.931890 0.496424 -0.624322
3.42922 5.58490 8.20899 -0.025995 0.273348 -0.990814
3.37396 8.15245 4.19040 0.087228 0.571036 -1.182302
5.21828 6.83404 3.04960 -1.275743 -0.290153 1.002612
5.96282 6.76652 5.32089 -0.038810 -0.110535 0.021527
3.26281 8.04838 4.89634 -0.221686 0.123773 0.896861
-----------------------------------------------------------------------------------
total drift: 0.005518 0.010065 0.004593
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.1354231986 eV
energy without entropy= -90.1499138737 energy(sigma->0) = -90.14025342
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.969 0.005 4.210
2 1.239 2.944 0.005 4.188
3 1.238 2.972 0.005 4.216
4 1.237 2.916 0.004 4.157
5 0.672 0.956 0.309 1.936
6 0.670 0.939 0.290 1.900
7 0.662 0.889 0.262 1.813
8 0.661 0.877 0.253 1.791
9 0.151 0.001 0.000 0.152
10 0.150 0.001 0.000 0.151
11 0.150 0.001 0.000 0.151
12 0.151 0.001 0.000 0.151
13 0.143 0.001 0.000 0.144
14 0.145 0.001 0.000 0.145
15 0.165 0.001 0.000 0.167
16 0.140 0.001 0.000 0.140
17 0.152 0.001 0.000 0.152
18 0.162 0.002 0.000 0.163
--------------------------------------------------
tot 9.12 15.47 1.13 25.73
total amount of memory used by VASP MPI-rank0 218262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1512. 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): 158.898
User time (sec): 158.026
System time (sec): 0.872
Elapsed time (sec): 159.273
Maximum memory used (kb): 892232.
Average memory used (kb): N/A
Minor page faults: 172349
Major page faults: 0
Voluntary context switches: 4909