iterations/neb0_image03_iter208_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 06:11:56
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 0.458 0.265 0.492- 6 1.63 5 1.64
2 0.532 0.494 0.370- 6 1.64 8 1.65
3 0.306 0.350 0.700- 5 1.64 7 1.65
4 0.320 0.614 0.627- 18 0.98 7 1.66
5 0.324 0.237 0.582- 9 1.49 10 1.50 1 1.64 3 1.64
6 0.583 0.351 0.431- 11 1.48 12 1.49 1 1.63 2 1.64
7 0.259 0.504 0.735- 14 1.48 13 1.50 3 1.65 4 1.66
8 0.563 0.656 0.362- 16 1.49 15 1.49 17 1.49 2 1.65
9 0.340 0.105 0.649- 5 1.49
10 0.206 0.240 0.491- 5 1.50
11 0.640 0.270 0.320- 6 1.48
12 0.683 0.376 0.538- 6 1.49
13 0.109 0.513 0.734- 7 1.50
14 0.317 0.536 0.868- 7 1.48
15 0.436 0.725 0.325- 8 1.49
16 0.664 0.683 0.256- 8 1.49
17 0.612 0.709 0.493- 8 1.49
18 0.258 0.644 0.558- 4 0.98
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)
0.457890850 0.265458990 0.491931830
0.531817520 0.494411920 0.369734510
0.306070720 0.349939400 0.700374660
0.319968480 0.614049640 0.626823290
0.324271540 0.237360510 0.582215810
0.582932540 0.350932340 0.430560140
0.258970560 0.503870140 0.735453740
0.562685330 0.656185370 0.362120670
0.340003690 0.105475500 0.649160350
0.205905690 0.239773280 0.490910290
0.640443380 0.270156570 0.320351540
0.683045560 0.376107760 0.537661630
0.109405650 0.512514970 0.733866300
0.317292390 0.536049640 0.868167900
0.435573120 0.725183120 0.325263860
0.663741250 0.682546970 0.255918960
0.612033480 0.708522100 0.492920770
0.258034460 0.643979830 0.557621490
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)
0.45789085 0.26545899 0.49193183
0.53181752 0.49441192 0.36973451
0.30607072 0.34993940 0.70037466
0.31996848 0.61404964 0.62682329
0.32427154 0.23736051 0.58221581
0.58293254 0.35093234 0.43056014
0.25897056 0.50387014 0.73545374
0.56268533 0.65618537 0.36212067
0.34000369 0.10547550 0.64916035
0.20590569 0.23977328 0.49091029
0.64044338 0.27015657 0.32035154
0.68304556 0.37610776 0.53766163
0.10940565 0.51251497 0.73386630
0.31729239 0.53604964 0.86816790
0.43557312 0.72518312 0.32526386
0.66374125 0.68254697 0.25591896
0.61203348 0.70852210 0.49292077
0.25803446 0.64397983 0.55762149
position of ions in cartesian coordinates (Angst):
4.57890850 2.65458990 4.91931830
5.31817520 4.94411920 3.69734510
3.06070720 3.49939400 7.00374660
3.19968480 6.14049640 6.26823290
3.24271540 2.37360510 5.82215810
5.82932540 3.50932340 4.30560140
2.58970560 5.03870140 7.35453740
5.62685330 6.56185370 3.62120670
3.40003690 1.05475500 6.49160350
2.05905690 2.39773280 4.90910290
6.40443380 2.70156570 3.20351540
6.83045560 3.76107760 5.37661630
1.09405650 5.12514970 7.33866300
3.17292390 5.36049640 8.68167900
4.35573120 7.25183120 3.25263860
6.63741250 6.82546970 2.55918960
6.12033480 7.08522100 4.92920770
2.58034460 6.43979830 5.57621490
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4059 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) : 0.3634869E+03 (-0.1432239E+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 = 859.73408424
-Hartree energ DENC = -2654.82251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77910156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00417112
eigenvalues EBANDS = -273.93271327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.48694986 eV
energy without entropy = 363.48277874 energy(sigma->0) = 363.48555949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 855
total energy-change (2. order) :-0.3636403E+03 (-0.3537955E+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 = 859.73408424
-Hartree energ DENC = -2654.82251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77910156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00166495
eigenvalues EBANDS = -637.57054113
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.15338417 eV
energy without entropy = -0.15504913 energy(sigma->0) = -0.15393916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.9583915E+02 (-0.9552752E+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 = 859.73408424
-Hartree energ DENC = -2654.82251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77910156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02366686
eigenvalues EBANDS = -733.43169364
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.99253477 eV
energy without entropy = -96.01620163 energy(sigma->0) = -96.00042373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4260916E+01 (-0.4249302E+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 = 859.73408424
-Hartree energ DENC = -2654.82251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77910156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02810273
eigenvalues EBANDS = -737.69704578
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.25345104 eV
energy without entropy = -100.28155377 energy(sigma->0) = -100.26281862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8439533E-01 (-0.8436105E-01)
number of electron 50.0000008 magnetization
augmentation part 2.6687551 magnetization
Broyden mixing:
rms(total) = 0.22194E+01 rms(broyden)= 0.22184E+01
rms(prec ) = 0.27311E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2654.82251178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.77910156
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02777503
eigenvalues EBANDS = -737.78111342
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33784637 eV
energy without entropy = -100.36562141 energy(sigma->0) = -100.34710472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.8612652E+01 (-0.3097342E+01)
number of electron 50.0000005 magnetization
augmentation part 2.1064220 magnetization
Broyden mixing:
rms(total) = 0.11695E+01 rms(broyden)= 0.11691E+01
rms(prec ) = 0.13044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
1.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2758.08029520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.53066253
PAW double counting = 3102.19248100 -3040.60051382
entropy T*S EENTRO = 0.02881710
eigenvalues EBANDS = -631.16558124
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.72519420 eV
energy without entropy = -91.75401129 energy(sigma->0) = -91.73479990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.8399442E+00 (-0.1809654E+00)
number of electron 50.0000005 magnetization
augmentation part 2.0196969 magnetization
Broyden mixing:
rms(total) = 0.48397E+00 rms(broyden)= 0.48391E+00
rms(prec ) = 0.59262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
1.1365 1.3844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2784.57883884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.62763889
PAW double counting = 4723.41680263 -4661.93118999
entropy T*S EENTRO = 0.02630357
eigenvalues EBANDS = -605.81520170
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88525001 eV
energy without entropy = -90.91155357 energy(sigma->0) = -90.89401786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.3948190E+00 (-0.5664022E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0424662 magnetization
Broyden mixing:
rms(total) = 0.16893E+00 rms(broyden)= 0.16892E+00
rms(prec ) = 0.23323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
2.1865 1.1023 1.1023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2799.88670064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.87561952
PAW double counting = 5435.64346600 -5374.15994242
entropy T*S EENTRO = 0.02418348
eigenvalues EBANDS = -591.35629234
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.49043097 eV
energy without entropy = -90.51461445 energy(sigma->0) = -90.49849213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9490140E-01 (-0.1309757E-01)
number of electron 50.0000005 magnetization
augmentation part 2.0459185 magnetization
Broyden mixing:
rms(total) = 0.43761E-01 rms(broyden)= 0.43739E-01
rms(prec ) = 0.90147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
2.3872 1.1088 1.1088 1.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2816.11523603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90835850
PAW double counting = 5734.63220059 -5673.20315786
entropy T*S EENTRO = 0.02278043
eigenvalues EBANDS = -576.00971064
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39552957 eV
energy without entropy = -90.41831000 energy(sigma->0) = -90.40312305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.7701752E-02 (-0.4991971E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0356763 magnetization
Broyden mixing:
rms(total) = 0.34290E-01 rms(broyden)= 0.34275E-01
rms(prec ) = 0.59809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
2.1675 2.1675 0.9321 1.1320 1.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2824.70025449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27422592
PAW double counting = 5774.22061671 -5712.80607612
entropy T*S EENTRO = 0.02159318
eigenvalues EBANDS = -567.76716845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.38782782 eV
energy without entropy = -90.40942100 energy(sigma->0) = -90.39502555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.4320004E-02 (-0.1010007E-02)
number of electron 50.0000005 magnetization
augmentation part 2.0401787 magnetization
Broyden mixing:
rms(total) = 0.12372E-01 rms(broyden)= 0.12365E-01
rms(prec ) = 0.34416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5231
2.6231 2.1388 1.0477 1.0477 1.1405 1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2825.72237091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.20934417
PAW double counting = 5715.60237133 -5654.15133512
entropy T*S EENTRO = 0.02180203
eigenvalues EBANDS = -566.72119475
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39214782 eV
energy without entropy = -90.41394985 energy(sigma->0) = -90.39941517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.2731920E-02 (-0.4969281E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0406920 magnetization
Broyden mixing:
rms(total) = 0.12185E-01 rms(broyden)= 0.12181E-01
rms(prec ) = 0.24247E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
2.7400 2.7400 0.9599 1.1874 1.1874 1.0710 1.0710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2828.76922868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.31122355
PAW double counting = 5722.27717886 -5660.81986560
entropy T*S EENTRO = 0.02128924
eigenvalues EBANDS = -563.78471255
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39487974 eV
energy without entropy = -90.41616899 energy(sigma->0) = -90.40197616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 853
total energy-change (2. order) :-0.4053060E-02 (-0.2168273E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0402107 magnetization
Broyden mixing:
rms(total) = 0.83821E-02 rms(broyden)= 0.83793E-02
rms(prec ) = 0.14933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6283
3.3247 2.3715 2.0888 0.9365 1.1013 1.1013 1.0511 1.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2830.10564427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.30759009
PAW double counting = 5705.19347031 -5643.72769208
entropy T*S EENTRO = 0.02046552
eigenvalues EBANDS = -562.45635781
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39893280 eV
energy without entropy = -90.41939832 energy(sigma->0) = -90.40575464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.3224680E-02 (-0.1181097E-03)
number of electron 50.0000005 magnetization
augmentation part 2.0388233 magnetization
Broyden mixing:
rms(total) = 0.61727E-02 rms(broyden)= 0.61707E-02
rms(prec ) = 0.97072E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6948
4.1856 2.5466 2.2535 1.1570 1.1570 1.0318 0.9238 0.9988 0.9988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.34042455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34657633
PAW double counting = 5718.90164839 -5657.43601589
entropy T*S EENTRO = 0.02011707
eigenvalues EBANDS = -561.26329427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40215748 eV
energy without entropy = -90.42227456 energy(sigma->0) = -90.40886317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2008169E-02 (-0.3176551E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0389650 magnetization
Broyden mixing:
rms(total) = 0.26717E-02 rms(broyden)= 0.26709E-02
rms(prec ) = 0.51674E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8605
5.5855 2.6976 2.3132 1.5353 0.9228 1.0835 1.1617 1.1617 1.0717 1.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.63930459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34449056
PAW double counting = 5714.24235832 -5652.77637359
entropy T*S EENTRO = 0.02011894
eigenvalues EBANDS = -560.96469073
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40416565 eV
energy without entropy = -90.42428459 energy(sigma->0) = -90.41087197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1892468E-02 (-0.3753707E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0395744 magnetization
Broyden mixing:
rms(total) = 0.26425E-02 rms(broyden)= 0.26410E-02
rms(prec ) = 0.38791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8191
5.7934 2.7817 2.4032 1.0887 1.0887 1.4623 1.1820 1.1820 1.1827 0.9372
0.9083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.69056569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33653407
PAW double counting = 5712.97205050 -5651.50555741
entropy T*S EENTRO = 0.02017960
eigenvalues EBANDS = -560.90793463
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40605812 eV
energy without entropy = -90.42623772 energy(sigma->0) = -90.41278465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5712406E-03 (-0.7161259E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0392756 magnetization
Broyden mixing:
rms(total) = 0.12887E-02 rms(broyden)= 0.12883E-02
rms(prec ) = 0.20539E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
6.1172 2.8158 2.4636 1.7093 1.7093 1.1014 1.1014 1.1724 1.1724 1.0531
0.9150 0.9150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.74068965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33730614
PAW double counting = 5714.26378702 -5652.79801546
entropy T*S EENTRO = 0.02004485
eigenvalues EBANDS = -560.85829769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40662936 eV
energy without entropy = -90.42667421 energy(sigma->0) = -90.41331098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 636
total energy-change (2. order) :-0.5310336E-03 (-0.1470150E-04)
number of electron 50.0000005 magnetization
augmentation part 2.0391710 magnetization
Broyden mixing:
rms(total) = 0.16902E-02 rms(broyden)= 0.16891E-02
rms(prec ) = 0.21853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9244
6.9903 3.6442 2.5688 2.1528 1.1385 1.1385 0.9208 1.0768 1.0768 1.0880
1.0880 1.0668 1.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.71572284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33456428
PAW double counting = 5714.77865028 -5653.31283195
entropy T*S EENTRO = 0.01991697
eigenvalues EBANDS = -560.88097256
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40716040 eV
energy without entropy = -90.42707736 energy(sigma->0) = -90.41379938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.8252584E-04 (-0.1471915E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0392371 magnetization
Broyden mixing:
rms(total) = 0.87145E-03 rms(broyden)= 0.87141E-03
rms(prec ) = 0.11546E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9396
7.1500 3.9323 2.5624 2.2634 1.2776 1.2776 1.4980 1.0818 1.0818 1.1246
1.1246 0.9891 0.8956 0.8956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.69810421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33311869
PAW double counting = 5714.36138854 -5652.89564238
entropy T*S EENTRO = 0.01997906
eigenvalues EBANDS = -560.89721806
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40724292 eV
energy without entropy = -90.42722198 energy(sigma->0) = -90.41390261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 623
total energy-change (2. order) :-0.9528197E-04 (-0.6249576E-05)
number of electron 50.0000005 magnetization
augmentation part 2.0394166 magnetization
Broyden mixing:
rms(total) = 0.10020E-02 rms(broyden)= 0.10008E-02
rms(prec ) = 0.12785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9288
7.5050 4.1811 2.5392 2.5392 1.7348 1.1429 1.1429 1.0259 1.0259 1.1479
1.1479 1.1129 0.9626 0.9012 0.8227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.67759632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33205988
PAW double counting = 5714.06842237 -5652.60241050
entropy T*S EENTRO = 0.02003974
eigenvalues EBANDS = -560.91708881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40733820 eV
energy without entropy = -90.42737794 energy(sigma->0) = -90.41401812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3598321E-04 (-0.6480860E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0393550 magnetization
Broyden mixing:
rms(total) = 0.48983E-03 rms(broyden)= 0.48978E-03
rms(prec ) = 0.62911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9627
7.6732 4.5420 2.6749 2.4959 2.1189 1.0903 1.0903 1.4523 1.0638 1.0638
1.1517 1.1517 1.0953 0.9597 0.8896 0.8896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.67737342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33240749
PAW double counting = 5714.36993922 -5652.90409220
entropy T*S EENTRO = 0.01999195
eigenvalues EBANDS = -560.91748265
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40737419 eV
energy without entropy = -90.42736613 energy(sigma->0) = -90.41403817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 432
total energy-change (2. order) :-0.1985083E-04 (-0.9312077E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0393179 magnetization
Broyden mixing:
rms(total) = 0.97003E-04 rms(broyden)= 0.95892E-04
rms(prec ) = 0.14233E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9436
7.7632 4.8503 2.9249 2.2661 2.2661 1.0970 1.0970 1.0602 1.0602 1.3357
1.3357 1.1676 1.1676 0.9431 0.9431 0.9360 0.8274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.67934263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33265003
PAW double counting = 5714.43204729 -5652.96619398
entropy T*S EENTRO = 0.01996223
eigenvalues EBANDS = -560.91575241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40739404 eV
energy without entropy = -90.42735627 energy(sigma->0) = -90.41404812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.5332984E-05 (-0.2290269E-06)
number of electron 50.0000005 magnetization
augmentation part 2.0393179 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 859.73408424
-Hartree energ DENC = -2831.68058768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.33274862
PAW double counting = 5714.47987833 -5653.01404533
entropy T*S EENTRO = 0.01995394
eigenvalues EBANDS = -560.91458268
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40739937 eV
energy without entropy = -90.42735331 energy(sigma->0) = -90.41405068
--------------------------------------------------------------------------------------------------------
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 -79.6775 2 -79.5964 3 -79.6110 4 -79.6780 5 -93.0843
6 -93.0512 7 -93.0112 8 -92.6602 9 -39.6024 10 -39.5869
11 -39.5906 12 -39.6232 13 -39.6244 14 -39.6081 15 -39.6337
16 -39.6082 17 -39.5908 18 -43.9624
E-fermi : -5.7616 XC(G=0): -2.6684 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -23.9736 2.00000
3 -23.6211 2.00000
4 -23.3109 2.00000
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20 -6.8155 2.00000
21 -6.6757 2.00000
22 -6.3990 2.00006
23 -6.3722 2.00014
24 -6.1124 2.03250
25 -5.9154 1.96324
26 -0.1158 0.00000
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31 1.1162 0.00000
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33 1.5465 0.00000
34 1.6500 0.00000
35 1.6662 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.2016 2.00000
2 -23.9742 2.00000
3 -23.6215 2.00000
4 -23.3114 2.00000
5 -14.0777 2.00000
6 -13.2939 2.00000
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22 -6.4007 2.00006
23 -6.3736 2.00013
24 -6.1076 2.03450
25 -5.9213 1.97923
26 0.0120 0.00000
27 0.2727 0.00000
28 0.5182 0.00000
29 0.6167 0.00000
30 0.7278 0.00000
31 0.9616 0.00000
32 1.2449 0.00000
33 1.4663 0.00000
34 1.6808 0.00000
35 1.7611 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -24.2017 2.00000
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4 -23.3113 2.00000
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22 -6.4005 2.00006
23 -6.3679 2.00016
24 -6.1149 2.03149
25 -5.9126 1.95534
26 -0.0876 0.00000
27 0.2701 0.00000
28 0.5177 0.00000
29 0.6440 0.00000
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31 1.0354 0.00000
32 1.1058 0.00000
33 1.5676 0.00000
34 1.6155 0.00000
35 1.6841 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.2017 2.00000
2 -23.9742 2.00000
3 -23.6215 2.00000
4 -23.3113 2.00000
5 -14.0778 2.00000
6 -13.2936 2.00000
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22 -6.3998 2.00006
23 -6.3733 2.00013
24 -6.1136 2.03201
25 -5.9160 1.96502
26 -0.0870 0.00000
27 0.2231 0.00000
28 0.5338 0.00000
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31 1.0737 0.00000
32 1.2823 0.00000
33 1.5015 0.00000
34 1.5166 0.00000
35 1.7608 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -24.2017 2.00000
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4 -23.3114 2.00000
5 -14.0774 2.00000
6 -13.2937 2.00000
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10 -9.8813 2.00000
11 -9.4306 2.00000
12 -9.1693 2.00000
13 -8.9954 2.00000
14 -8.7489 2.00000
15 -8.2368 2.00000
16 -8.0618 2.00000
17 -7.8488 2.00000
18 -7.6063 2.00000
19 -7.2406 2.00000
20 -6.8196 2.00000
21 -6.6740 2.00000
22 -6.4009 2.00006
23 -6.3692 2.00015
24 -6.1093 2.03381
25 -5.9178 1.96994
26 0.0275 0.00000
27 0.3148 0.00000
28 0.5239 0.00000
29 0.6609 0.00000
30 0.8095 0.00000
31 1.0117 0.00000
32 1.1799 0.00000
33 1.3392 0.00000
34 1.4346 0.00000
35 1.6942 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -24.2016 2.00000
2 -23.9741 2.00000
3 -23.6216 2.00000
4 -23.3114 2.00000
5 -14.0775 2.00000
6 -13.2935 2.00000
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20 -6.8176 2.00000
21 -6.6732 2.00000
22 -6.4007 2.00006
23 -6.3685 2.00015
24 -6.1154 2.03131
25 -5.9124 1.95459
26 -0.0863 0.00000
27 0.2720 0.00000
28 0.6129 0.00000
29 0.6710 0.00000
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31 1.0382 0.00000
32 1.2614 0.00000
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35 1.6490 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.2016 2.00000
2 -23.9742 2.00000
3 -23.6214 2.00000
4 -23.3114 2.00000
5 -14.0778 2.00000
6 -13.2936 2.00000
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10 -9.8802 2.00000
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13 -8.9953 2.00000
14 -8.7531 2.00000
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22 -6.4009 2.00006
23 -6.3742 2.00013
24 -6.1079 2.03439
25 -5.9212 1.97917
26 0.0085 0.00000
27 0.2736 0.00000
28 0.5853 0.00000
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31 1.0471 0.00000
32 1.2292 0.00000
33 1.3636 0.00000
34 1.4749 0.00000
35 1.7158 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -24.2012 2.00000
2 -23.9738 2.00000
3 -23.6211 2.00000
4 -23.3109 2.00000
5 -14.0773 2.00000
6 -13.2933 2.00000
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20 -6.8179 2.00000
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22 -6.4007 2.00006
23 -6.3693 2.00015
24 -6.1091 2.03388
25 -5.9170 1.96795
26 0.0174 0.00000
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31 1.0861 0.00000
32 1.2048 0.00000
33 1.3420 0.00000
34 1.3945 0.00000
35 1.6759 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.681 -16.763 -0.029 -0.014 0.004 0.036 0.018 -0.005
-16.763 20.569 0.036 0.018 -0.005 -0.046 -0.023 0.006
-0.029 0.036 -10.245 0.027 -0.050 12.654 -0.036 0.067
-0.014 0.018 0.027 -10.256 0.068 -0.036 12.669 -0.091
0.004 -0.005 -0.050 0.068 -10.331 0.067 -0.091 12.769
0.036 -0.046 12.654 -0.036 0.067 -15.549 0.048 -0.089
0.018 -0.023 -0.036 12.669 -0.091 0.048 -15.568 0.122
-0.005 0.006 0.067 -0.091 12.769 -0.089 0.122 -15.703
total augmentation occupancy for first ion, spin component: 1
3.029 0.584 0.099 0.048 -0.013 0.040 0.020 -0.005
0.584 0.140 0.092 0.046 -0.013 0.017 0.009 -0.002
0.099 0.092 2.281 -0.054 0.100 0.284 -0.037 0.068
0.048 0.046 -0.054 2.311 -0.139 -0.037 0.300 -0.093
-0.013 -0.013 0.100 -0.139 2.456 0.068 -0.093 0.401
0.040 0.017 0.284 -0.037 0.068 0.040 -0.010 0.019
0.020 0.009 -0.037 0.300 -0.093 -0.010 0.045 -0.026
-0.005 -0.002 0.068 -0.093 0.401 0.019 -0.026 0.074
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald -89.21694 890.80719 58.14174 48.71506 -144.67146 -601.08570
Hartree 670.81576 1348.85344 812.01023 23.41332 -71.69238 -450.66288
E(xc) -204.17327 -203.56091 -204.20706 0.05345 -0.23524 -0.20660
Local -1164.83895 -2800.01913 -1452.48168 -71.78448 204.67422 1048.44892
n-local 15.71873 16.64783 17.22567 -0.29887 -0.27674 0.57240
augment 7.56852 6.86015 7.28291 0.10920 0.62367 -0.21762
Kinetic 753.30336 729.79856 751.26817 -0.16242 11.70230 2.91635
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2897209 -3.0798025 -3.2269662 0.0452476 0.1243562 -0.2351366
in kB -5.2707162 -4.9343898 -5.1701721 0.0724947 0.1992406 -0.3767305
external PRESSURE = -5.1250927 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
-----------------------------------------------------------------------------------------------
-.378E+02 0.154E+03 0.535E+02 0.394E+02 -.166E+03 -.592E+02 -.161E+01 0.117E+02 0.579E+01 -.158E-03 -.221E-03 -.138E-03
-.138E+02 -.412E+02 0.128E+03 -.236E+01 0.377E+02 -.139E+03 0.162E+02 0.345E+01 0.106E+02 -.707E-03 0.174E-03 -.503E-03
0.478E+02 0.829E+02 -.158E+03 -.418E+02 -.906E+02 0.174E+03 -.601E+01 0.781E+01 -.167E+02 -.752E-03 0.823E-03 0.240E-03
-.125E+02 -.168E+03 -.148E+02 0.490E+02 0.177E+03 0.227E+02 -.368E+02 -.935E+01 -.796E+01 -.648E-03 0.361E-03 0.558E-03
0.966E+02 0.145E+03 0.616E+01 -.991E+02 -.148E+03 -.649E+01 0.239E+01 0.253E+01 0.323E+00 0.987E-04 -.255E-03 -.426E-03
-.155E+03 0.644E+02 0.319E+02 0.159E+03 -.652E+02 -.321E+02 -.406E+01 0.851E+00 0.130E+00 -.528E-03 0.340E-03 -.126E-03
0.969E+02 -.518E+02 -.134E+03 -.990E+02 0.536E+02 0.136E+03 0.201E+01 -.179E+01 -.204E+01 -.596E-03 0.846E-03 0.439E-03
-.505E+02 -.142E+03 0.456E+02 0.513E+02 0.145E+03 -.458E+02 -.964E+00 -.325E+01 0.180E+00 -.329E-03 -.407E-03 -.293E-04
0.362E+01 0.457E+02 -.204E+02 -.328E+01 -.485E+02 0.219E+02 -.344E+00 0.283E+01 -.145E+01 -.594E-04 -.129E-03 0.264E-04
0.438E+02 0.156E+02 0.274E+02 -.462E+02 -.156E+02 -.292E+02 0.246E+01 -.377E-01 0.191E+01 -.607E-04 0.192E-04 -.230E-05
-.295E+02 0.288E+02 0.355E+02 0.307E+02 -.306E+02 -.379E+02 -.124E+01 0.175E+01 0.239E+01 -.118E-04 -.268E-05 -.259E-04
-.447E+02 0.124E+01 -.270E+02 0.469E+02 -.706E+00 0.293E+02 -.212E+01 -.523E+00 -.228E+01 0.532E-04 0.411E-04 0.625E-04
0.492E+02 -.754E+01 -.128E+02 -.522E+02 0.767E+01 0.128E+02 0.308E+01 -.178E+00 0.797E-02 0.241E-04 0.808E-04 0.528E-04
-.672E+01 -.144E+02 -.470E+02 0.797E+01 0.151E+02 0.499E+02 -.127E+01 -.695E+00 -.288E+01 -.939E-04 0.890E-04 0.651E-05
0.240E+02 -.301E+02 0.203E+02 -.266E+02 0.315E+02 -.210E+02 0.262E+01 -.144E+01 0.778E+00 -.708E-04 -.598E-05 0.141E-05
-.293E+02 -.185E+02 0.301E+02 0.314E+02 0.191E+02 -.323E+02 -.210E+01 -.556E+00 0.223E+01 -.158E-04 -.473E-05 -.619E-04
-.237E+02 -.280E+02 -.240E+02 0.247E+02 0.290E+02 0.267E+02 -.991E+00 -.110E+01 -.274E+01 -.546E-04 0.172E-04 0.444E-04
0.654E+02 -.467E+02 0.644E+02 -.702E+02 0.493E+02 -.701E+02 0.499E+01 -.266E+01 0.585E+01 -.116E-03 0.409E-04 0.387E-04
-----------------------------------------------------------------------------------------------
0.238E+02 -.938E+01 0.585E+01 -.426E-13 -.213E-13 0.853E-13 -.237E+02 0.937E+01 -.583E+01 -.402E-02 0.181E-02 0.158E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.57891 2.65459 4.91932 -0.017212 -0.008886 0.002158
5.31818 4.94412 3.69735 0.026418 -0.110013 0.013234
3.06071 3.49939 7.00375 -0.041687 0.102577 -0.026672
3.19968 6.14050 6.26823 -0.240419 -0.000277 -0.100692
3.24272 2.37361 5.82216 -0.050373 -0.022606 -0.011285
5.82933 3.50932 4.30560 -0.025400 0.014945 -0.026440
2.58971 5.03870 7.35454 -0.007647 0.022209 0.019443
5.62685 6.56185 3.62121 -0.136838 0.105528 0.030201
3.40004 1.05475 6.49160 -0.001472 0.031629 -0.033562
2.05906 2.39773 4.90910 0.045909 0.001871 0.048715
6.40443 2.70157 3.20352 0.029168 -0.032577 -0.061292
6.83046 3.76108 5.37662 0.041879 0.014608 0.073607
1.09406 5.12515 7.33866 0.091540 -0.045784 0.007398
3.17292 5.36050 8.68168 -0.016279 0.005775 -0.043010
4.35573 7.25183 3.25264 0.003482 -0.003585 0.021234
6.63741 6.82547 2.55919 0.064913 0.013683 -0.032914
6.12033 7.08522 4.92921 0.029054 -0.029894 -0.023895
2.58034 6.43980 5.57621 0.204964 -0.059204 0.143770
-----------------------------------------------------------------------------------
total drift: 0.004254 -0.006874 0.014452
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4073993701 eV
energy without entropy= -90.4273533054 energy(sigma->0) = -90.41405068
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.232 2.985 0.004 4.222
2 1.235 2.973 0.005 4.212
3 1.237 2.972 0.005 4.214
4 1.246 2.937 0.011 4.194
5 0.670 0.956 0.309 1.935
6 0.670 0.962 0.313 1.944
7 0.674 0.956 0.294 1.925
8 0.687 0.979 0.203 1.869
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
11 0.153 0.001 0.000 0.154
12 0.152 0.001 0.000 0.153
13 0.151 0.001 0.000 0.152
14 0.152 0.001 0.000 0.153
15 0.151 0.001 0.000 0.152
16 0.151 0.001 0.000 0.152
17 0.150 0.001 0.000 0.151
18 0.153 0.006 0.000 0.159
--------------------------------------------------
tot 9.17 15.73 1.14 26.04
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 162.690
User time (sec): 161.702
System time (sec): 0.988
Elapsed time (sec): 162.919
Maximum memory used (kb): 891432.
Average memory used (kb): N/A
Minor page faults: 179973
Major page faults: 0
Voluntary context switches: 6799