iterations/neb0_image07_iter54_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 22:59:33
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 0.218 0.482- 6 1.65 5 1.65
2 0.549 0.464 0.401- 6 1.64 8 1.64
3 0.333 0.355 0.674- 7 1.65 5 1.65
4 0.366 0.590 0.550- 7 1.64 8 1.66
5 0.332 0.225 0.572- 9 1.48 10 1.50 1 1.65 3 1.65
6 0.599 0.313 0.443- 11 1.48 12 1.50 2 1.64 1 1.65
7 0.298 0.516 0.680- 14 1.50 13 1.50 4 1.64 3 1.65
8 0.501 0.611 0.455- 16 1.48 17 1.49 2 1.64 4 1.66
9 0.328 0.106 0.660- 5 1.48
10 0.215 0.234 0.479- 5 1.50
11 0.663 0.252 0.324- 6 1.48
12 0.694 0.329 0.557- 6 1.50
13 0.149 0.536 0.677- 7 1.50
14 0.353 0.571 0.808- 7 1.50
15 0.346 0.811 0.418- 18 0.75
16 0.486 0.684 0.327- 8 1.48
17 0.601 0.680 0.541- 8 1.49
18 0.327 0.777 0.482- 15 0.75
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)
0.470381960 0.217877230 0.482411010
0.549202340 0.463772290 0.401497170
0.333417560 0.355288350 0.673699850
0.366101380 0.589674020 0.550125970
0.331934700 0.224916200 0.571859950
0.598943850 0.313271120 0.442670800
0.297632770 0.515766190 0.680157220
0.501028510 0.610926470 0.455169570
0.328230920 0.105688990 0.659813220
0.214728490 0.234098190 0.478985930
0.663299670 0.251726990 0.323871320
0.693700250 0.329428080 0.557378820
0.148979130 0.536293730 0.676671330
0.353101330 0.571222060 0.807767510
0.345802060 0.811237940 0.418088760
0.485665940 0.683888450 0.327490340
0.600943560 0.680003430 0.541358520
0.326991740 0.777438230 0.482040680
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)
0.47038196 0.21787723 0.48241101
0.54920234 0.46377229 0.40149717
0.33341756 0.35528835 0.67369985
0.36610138 0.58967402 0.55012597
0.33193470 0.22491620 0.57185995
0.59894385 0.31327112 0.44267080
0.29763277 0.51576619 0.68015722
0.50102851 0.61092647 0.45516957
0.32823092 0.10568899 0.65981322
0.21472849 0.23409819 0.47898593
0.66329967 0.25172699 0.32387132
0.69370025 0.32942808 0.55737882
0.14897913 0.53629373 0.67667133
0.35310133 0.57122206 0.80776751
0.34580206 0.81123794 0.41808876
0.48566594 0.68388845 0.32749034
0.60094356 0.68000343 0.54135852
0.32699174 0.77743823 0.48204068
position of ions in cartesian coordinates (Angst):
4.70381960 2.17877230 4.82411010
5.49202340 4.63772290 4.01497170
3.33417560 3.55288350 6.73699850
3.66101380 5.89674020 5.50125970
3.31934700 2.24916200 5.71859950
5.98943850 3.13271120 4.42670800
2.97632770 5.15766190 6.80157220
5.01028510 6.10926470 4.55169570
3.28230920 1.05688990 6.59813220
2.14728490 2.34098190 4.78985930
6.63299670 2.51726990 3.23871320
6.93700250 3.29428080 5.57378820
1.48979130 5.36293730 6.76671330
3.53101330 5.71222060 8.07767510
3.45802060 8.11237940 4.18088760
4.85665940 6.83888450 3.27490340
6.00943560 6.80003430 5.41358520
3.26991740 7.77438230 4.82040680
--------------------------------------------------------------------------------------------------------
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 1348
Maximum index for augmentation-charges 4063 (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) : 0.3738928E+03 (-0.1430725E+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 = 1118.70415609
-Hartree energ DENC = -2910.14785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35392495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00860477
eigenvalues EBANDS = -267.75084396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.89280978 eV
energy without entropy = 373.88420501 energy(sigma->0) = 373.88994152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 861
total energy-change (2. order) :-0.3700607E+03 (-0.3572036E+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 = 1118.70415609
-Hartree energ DENC = -2910.14785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35392495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00470874
eigenvalues EBANDS = -637.80760382
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.83215388 eV
energy without entropy = 3.82744514 energy(sigma->0) = 3.83058430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1001029E+03 (-0.9976560E+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 = 1118.70415609
-Hartree energ DENC = -2910.14785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35392495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01599316
eigenvalues EBANDS = -737.92179115
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.27074903 eV
energy without entropy = -96.28674219 energy(sigma->0) = -96.27608008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4447138E+01 (-0.4437010E+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 = 1118.70415609
-Hartree energ DENC = -2910.14785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35392495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02218119
eigenvalues EBANDS = -742.37511756
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.71788740 eV
energy without entropy = -100.74006860 energy(sigma->0) = -100.72528113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.8884422E-01 (-0.8880354E-01)
number of electron 50.0000047 magnetization
augmentation part 2.6936431 magnetization
Broyden mixing:
rms(total) = 0.22567E+01 rms(broyden)= 0.22558E+01
rms(prec ) = 0.27588E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -2910.14785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.35392495
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02175624
eigenvalues EBANDS = -742.46353683
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.80673162 eV
energy without entropy = -100.82848787 energy(sigma->0) = -100.81398370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 698
total energy-change (2. order) : 0.8560209E+01 (-0.3061497E+01)
number of electron 50.0000039 magnetization
augmentation part 2.1255932 magnetization
Broyden mixing:
rms(total) = 0.11811E+01 rms(broyden)= 0.11807E+01
rms(prec ) = 0.13136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1883
1.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3011.64203686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.09618087
PAW double counting = 3138.47832125 -3076.84979099
entropy T*S EENTRO = 0.02269314
eigenvalues EBANDS = -637.69119730
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.24652261 eV
energy without entropy = -92.26921574 energy(sigma->0) = -92.25408699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8571558E+00 (-0.1652453E+00)
number of electron 50.0000038 magnetization
augmentation part 2.0392110 magnetization
Broyden mixing:
rms(total) = 0.48132E+00 rms(broyden)= 0.48125E+00
rms(prec ) = 0.58637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2760
1.1109 1.4411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3038.04377729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.22715299
PAW double counting = 4823.47893362 -4761.96645227
entropy T*S EENTRO = 0.01915754
eigenvalues EBANDS = -612.44368864
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.38936677 eV
energy without entropy = -91.40852432 energy(sigma->0) = -91.39575262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3815388E+00 (-0.5665112E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0590069 magnetization
Broyden mixing:
rms(total) = 0.16224E+00 rms(broyden)= 0.16223E+00
rms(prec ) = 0.22284E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4662
2.1786 1.1100 1.1100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3053.88581760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51536121
PAW double counting = 5580.35508964 -5518.84899819
entropy T*S EENTRO = 0.01643396
eigenvalues EBANDS = -597.49920423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.00782793 eV
energy without entropy = -91.02426189 energy(sigma->0) = -91.01330592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8477944E-01 (-0.1301931E-01)
number of electron 50.0000039 magnetization
augmentation part 2.0606908 magnetization
Broyden mixing:
rms(total) = 0.42856E-01 rms(broyden)= 0.42834E-01
rms(prec ) = 0.87201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5842
2.4652 1.0933 1.0933 1.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3069.86315479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.50765228
PAW double counting = 5869.48867632 -5808.03704134
entropy T*S EENTRO = 0.01608011
eigenvalues EBANDS = -582.37456836
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92304849 eV
energy without entropy = -90.93912860 energy(sigma->0) = -90.92840853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1009905E-01 (-0.4798449E-02)
number of electron 50.0000038 magnetization
augmentation part 2.0501041 magnetization
Broyden mixing:
rms(total) = 0.31144E-01 rms(broyden)= 0.31131E-01
rms(prec ) = 0.54129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6196
2.4468 2.4468 0.9312 1.1366 1.1366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3080.24790512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91751441
PAW double counting = 5886.51427110 -5825.07788658
entropy T*S EENTRO = 0.01636791
eigenvalues EBANDS = -572.37461845
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91294945 eV
energy without entropy = -90.92931736 energy(sigma->0) = -90.91840542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 613
total energy-change (2. order) :-0.4248453E-02 (-0.1122309E-02)
number of electron 50.0000039 magnetization
augmentation part 2.0563766 magnetization
Broyden mixing:
rms(total) = 0.13246E-01 rms(broyden)= 0.13239E-01
rms(prec ) = 0.29980E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6281
2.7352 2.1637 1.6276 0.9389 1.1516 1.1516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3081.32086214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.82076850
PAW double counting = 5803.07097136 -5741.59032755
entropy T*S EENTRO = 0.01624977
eigenvalues EBANDS = -571.25330512
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.91719790 eV
energy without entropy = -90.93344767 energy(sigma->0) = -90.92261449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.3333776E-02 (-0.3949026E-03)
number of electron 50.0000039 magnetization
augmentation part 2.0588786 magnetization
Broyden mixing:
rms(total) = 0.14390E-01 rms(broyden)= 0.14387E-01
rms(prec ) = 0.22830E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6780
3.1436 2.6626 1.7133 1.0130 1.0130 1.1004 1.1004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3084.06865329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.89909598
PAW double counting = 5813.79787847 -5752.30837957
entropy T*S EENTRO = 0.01612901
eigenvalues EBANDS = -568.59590956
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92053167 eV
energy without entropy = -90.93666068 energy(sigma->0) = -90.92590801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.3295937E-02 (-0.1835667E-03)
number of electron 50.0000038 magnetization
augmentation part 2.0557496 magnetization
Broyden mixing:
rms(total) = 0.58251E-02 rms(broyden)= 0.58213E-02
rms(prec ) = 0.10972E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7565
4.0389 2.4744 2.2573 0.9443 1.0726 1.0726 1.0960 1.0960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3085.57562319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91543061
PAW double counting = 5813.54501260 -5752.05779968
entropy T*S EENTRO = 0.01620376
eigenvalues EBANDS = -567.10635899
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92382761 eV
energy without entropy = -90.94003137 energy(sigma->0) = -90.92922886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.2708838E-02 (-0.8699698E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0542155 magnetization
Broyden mixing:
rms(total) = 0.53517E-02 rms(broyden)= 0.53500E-02
rms(prec ) = 0.80696E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8652
5.2046 2.6140 2.3530 1.5150 1.0980 1.0980 0.9154 0.9946 0.9946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.64861777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94815395
PAW double counting = 5827.91214396 -5766.42736235
entropy T*S EENTRO = 0.01621796
eigenvalues EBANDS = -566.06637948
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92653645 eV
energy without entropy = -90.94275441 energy(sigma->0) = -90.93194244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 642
total energy-change (2. order) :-0.2800791E-02 (-0.3083458E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0542368 magnetization
Broyden mixing:
rms(total) = 0.38328E-02 rms(broyden)= 0.38323E-02
rms(prec ) = 0.53416E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9595
6.2788 2.8156 2.3702 1.9764 1.0695 1.0695 0.9348 0.9348 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.89996580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94514983
PAW double counting = 5825.97698051 -5764.49397777
entropy T*S EENTRO = 0.01622192
eigenvalues EBANDS = -565.81305322
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.92933724 eV
energy without entropy = -90.94555916 energy(sigma->0) = -90.93474455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 677
total energy-change (2. order) :-0.1240232E-02 (-0.3749644E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0558995 magnetization
Broyden mixing:
rms(total) = 0.23045E-02 rms(broyden)= 0.23021E-02
rms(prec ) = 0.32064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0246
6.7958 3.2297 2.6417 1.9471 1.0751 1.0751 1.3539 1.1506 1.1506 0.9257
0.9257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.72232202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92822774
PAW double counting = 5818.93281652 -5757.44650625
entropy T*S EENTRO = 0.01620186
eigenvalues EBANDS = -565.97830261
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93057747 eV
energy without entropy = -90.94677933 energy(sigma->0) = -90.93597809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.6801344E-03 (-0.1082197E-04)
number of electron 50.0000038 magnetization
augmentation part 2.0555471 magnetization
Broyden mixing:
rms(total) = 0.11758E-02 rms(broyden)= 0.11750E-02
rms(prec ) = 0.15137E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0043
7.0231 3.4158 2.6213 2.2024 1.7565 1.0740 1.0740 1.1118 1.1118 0.9367
0.9367 0.7872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.76673758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93073651
PAW double counting = 5821.31153439 -5759.82606318
entropy T*S EENTRO = 0.01621477
eigenvalues EBANDS = -565.93624982
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93125761 eV
energy without entropy = -90.94747238 energy(sigma->0) = -90.93666253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.1880460E-03 (-0.3227928E-05)
number of electron 50.0000038 magnetization
augmentation part 2.0554006 magnetization
Broyden mixing:
rms(total) = 0.86890E-03 rms(broyden)= 0.86868E-03
rms(prec ) = 0.10988E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0288
7.3527 3.9372 2.4785 2.4785 1.8266 1.0862 1.0862 1.1432 1.1432 1.0303
1.0303 0.8907 0.8907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.72813352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92905101
PAW double counting = 5821.31506097 -5759.82949625
entropy T*S EENTRO = 0.01621250
eigenvalues EBANDS = -565.97344766
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93144565 eV
energy without entropy = -90.94765816 energy(sigma->0) = -90.93684982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 437
total energy-change (2. order) :-0.7224390E-04 (-0.9353328E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0553436 magnetization
Broyden mixing:
rms(total) = 0.31922E-03 rms(broyden)= 0.31890E-03
rms(prec ) = 0.42884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9892
7.4799 4.1453 2.5452 2.5452 1.7578 1.1368 1.1368 1.1720 1.1720 1.0672
1.0672 0.9232 0.8503 0.8503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.71448352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92840747
PAW double counting = 5821.46547506 -5759.97999018
entropy T*S EENTRO = 0.01620969
eigenvalues EBANDS = -565.98644371
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93151790 eV
energy without entropy = -90.94772759 energy(sigma->0) = -90.93692113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 488
total energy-change (2. order) :-0.3183142E-04 (-0.6752864E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0554024 magnetization
Broyden mixing:
rms(total) = 0.33508E-03 rms(broyden)= 0.33491E-03
rms(prec ) = 0.42797E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0138
7.7696 4.4915 2.5685 2.5685 1.7300 1.7300 1.1204 1.1204 1.1692 1.1692
1.0542 1.0542 0.9284 0.9284 0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.70334673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92769771
PAW double counting = 5821.36529787 -5759.87968714
entropy T*S EENTRO = 0.01621001
eigenvalues EBANDS = -565.99702872
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93154973 eV
energy without entropy = -90.94775974 energy(sigma->0) = -90.93695307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 412
total energy-change (2. order) :-0.2188446E-04 (-0.2444653E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0553904 magnetization
Broyden mixing:
rms(total) = 0.18775E-03 rms(broyden)= 0.18772E-03
rms(prec ) = 0.24426E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0245
7.9320 4.8347 2.9016 2.5368 2.0091 2.0091 1.1110 1.1110 1.0492 1.0492
1.1029 1.1029 0.9022 0.9022 0.9191 0.9191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.71126126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92822771
PAW double counting = 5821.84799931 -5760.36252899
entropy T*S EENTRO = 0.01621263
eigenvalues EBANDS = -565.98952830
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93157161 eV
energy without entropy = -90.94778424 energy(sigma->0) = -90.93697582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.9128776E-05 (-0.1630362E-06)
number of electron 50.0000038 magnetization
augmentation part 2.0553904 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1118.70415609
-Hartree energ DENC = -3086.71865339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92874099
PAW double counting = 5822.15366064 -5760.66831220
entropy T*S EENTRO = 0.01621194
eigenvalues EBANDS = -565.98253600
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.93158074 eV
energy without entropy = -90.94779269 energy(sigma->0) = -90.93698472
--------------------------------------------------------------------------------------------------------
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 -79.6761 2 -79.6581 3 -79.6996 4 -79.7328 5 -93.1676
6 -93.1024 7 -93.2090 8 -93.1938 9 -39.6771 10 -39.7124
11 -39.6719 12 -39.6287 13 -39.6805 14 -39.6690 15 -40.3648
16 -39.7000 17 -39.7022 18 -40.5234
E-fermi : -5.7458 XC(G=0): -2.5753 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3172 2.00000
2 -23.7811 2.00000
3 -23.7642 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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-16.757 20.561 0.061 0.030 -0.006 -0.077 -0.038 0.007
-0.048 0.061 -10.253 0.009 -0.038 12.666 -0.012 0.050
-0.024 0.030 0.009 -10.250 0.058 -0.012 12.661 -0.078
0.005 -0.006 -0.038 0.058 -10.342 0.050 -0.078 12.784
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0.030 -0.038 -0.012 12.661 -0.078 0.016 -15.560 0.105
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total augmentation occupancy for first ion, spin component: 1
2.997 0.565 0.166 0.080 -0.016 0.067 0.032 -0.007
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0.166 0.156 2.269 -0.025 0.073 0.284 -0.014 0.052
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-0.007 -0.003 0.052 -0.080 0.405 0.015 -0.022 0.075
------------------------ 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 36.58229 1269.00990 -186.89017 -69.40406 -39.36959 -720.99848
Hartree 761.07667 1712.80319 612.83432 -53.83791 -31.93623 -471.30243
E(xc) -204.63136 -203.95492 -204.76814 -0.12020 -0.10431 -0.60769
Local -1378.47039 -3541.45149 -1011.36209 122.60786 68.80325 1169.73224
n-local 14.17937 14.28101 15.75957 0.58560 0.81514 -0.05172
augment 7.66589 6.96350 7.71371 -0.04853 -0.07742 0.77094
Kinetic 752.63642 734.44315 754.97257 -1.28576 0.88263 23.00790
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4280559 -0.3726035 -4.2071704 -1.5030003 -0.9865385 0.5507522
in kB -5.4923534 -0.5969769 -6.7406330 -2.4080730 -1.5806095 0.8824028
external PRESSURE = -4.2766544 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
-----------------------------------------------------------------------------------------------
-.364E+02 0.199E+03 0.713E+02 0.382E+02 -.218E+03 -.811E+02 -.186E+01 0.197E+02 0.986E+01 0.598E-04 -.551E-04 0.636E-04
-.110E+03 -.407E+02 0.172E+03 0.110E+03 0.417E+02 -.191E+03 0.626E+00 -.114E+01 0.196E+02 0.131E-03 0.393E-04 -.742E-04
0.609E+02 0.695E+02 -.192E+03 -.536E+02 -.761E+02 0.210E+03 -.741E+01 0.655E+01 -.184E+02 0.811E-04 -.192E-03 0.489E-03
0.943E+02 -.149E+03 0.302E+00 -.106E+03 0.158E+03 -.732E+01 0.116E+02 -.960E+01 0.683E+01 0.293E-03 0.103E-03 0.363E-03
0.122E+03 0.138E+03 -.937E+01 -.125E+03 -.140E+03 0.975E+01 0.244E+01 0.236E+01 -.241E+00 0.309E-04 0.311E-03 0.428E-03
-.173E+03 0.745E+02 0.370E+02 0.176E+03 -.745E+02 -.371E+02 -.320E+01 -.356E-01 0.124E+00 -.323E-04 0.605E-04 -.324E-04
0.111E+03 -.822E+02 -.142E+03 -.112E+03 0.832E+02 0.144E+03 0.154E+01 -.958E+00 -.236E+01 0.126E-03 -.518E-03 0.170E-03
-.784E+02 -.154E+03 0.535E+02 0.822E+02 0.156E+03 -.552E+02 -.377E+01 -.233E+01 0.185E+01 0.102E-03 -.377E-05 -.531E-04
0.115E+02 0.420E+02 -.289E+02 -.116E+02 -.447E+02 0.308E+02 0.612E-01 0.258E+01 -.194E+01 -.112E-04 -.214E-04 0.252E-04
0.462E+02 0.137E+02 0.270E+02 -.485E+02 -.135E+02 -.288E+02 0.243E+01 -.182E+00 0.194E+01 -.142E-04 -.869E-05 0.259E-04
-.326E+02 0.235E+02 0.389E+02 0.340E+02 -.248E+02 -.414E+02 -.138E+01 0.133E+01 0.258E+01 0.170E-04 -.281E-04 -.374E-04
-.460E+02 0.533E+01 -.293E+02 0.479E+02 -.514E+01 0.317E+02 -.198E+01 -.367E+00 -.237E+01 0.228E-04 0.829E-05 0.287E-04
0.509E+02 -.132E+02 -.124E+02 -.538E+02 0.136E+02 0.122E+02 0.308E+01 -.423E+00 0.424E-01 -.361E-04 -.275E-04 0.660E-04
-.542E+01 -.224E+02 -.489E+02 0.657E+01 0.235E+02 0.514E+02 -.114E+01 -.116E+01 -.268E+01 0.809E-05 -.673E-05 0.548E-04
0.739E+01 -.298E+02 0.302E+02 -.629E+01 0.326E+02 -.347E+02 -.123E+01 -.232E+01 0.441E+01 0.336E-04 0.470E-04 0.284E-04
-.356E+01 -.315E+02 0.446E+02 0.305E+01 0.331E+02 -.474E+02 0.253E+00 -.157E+01 0.285E+01 0.381E-04 0.453E-04 -.322E-04
-.399E+02 -.326E+02 -.199E+02 0.421E+02 0.341E+02 0.217E+02 -.210E+01 -.149E+01 -.182E+01 0.448E-06 0.263E-04 -.611E-05
0.223E+02 -.233E+02 -.781E+01 -.240E+02 0.213E+02 0.123E+02 0.140E+01 0.234E+01 -.442E+01 0.319E-04 0.738E-04 0.150E-04
-----------------------------------------------------------------------------------------------
0.601E+00 -.133E+02 -.159E+02 0.355E-13 -.391E-13 -.462E-13 -.585E+00 0.133E+02 0.159E+02 0.882E-03 -.147E-03 0.152E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.70382 2.17877 4.82411 0.006836 0.141862 0.105191
5.49202 4.63772 4.01497 0.151411 -0.106274 0.027711
3.33418 3.55288 6.73700 -0.088052 -0.099151 -0.052985
3.66101 5.89674 5.50126 0.158525 -0.074498 -0.185630
3.31935 2.24916 5.71860 0.063729 0.066238 0.142880
5.98944 3.13271 4.42671 0.069094 -0.095636 0.018643
2.97633 5.15766 6.80157 -0.014766 0.028696 0.054393
5.01029 6.10926 4.55170 -0.019282 -0.240233 0.147779
3.28231 1.05689 6.59813 -0.057330 -0.100817 -0.064479
2.14728 2.34098 4.78986 0.120663 -0.025263 0.090677
6.63300 2.51727 3.23871 0.011595 -0.017842 0.038037
6.93700 3.29428 5.57379 -0.075605 -0.181281 -0.011447
1.48979 5.36294 6.76671 0.228402 -0.019692 -0.123568
3.53101 5.71222 8.07768 0.013734 -0.096587 -0.182309
3.45802 8.11238 4.18089 -0.129639 0.463815 -0.117339
4.85666 6.83888 3.27490 -0.256972 0.056444 0.055849
6.00944 6.80003 5.41359 0.098856 -0.086661 -0.000061
3.26992 7.77438 4.82041 -0.281198 0.386878 0.056659
-----------------------------------------------------------------------------------
total drift: 0.016321 0.007974 -0.014154
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.9315807435 eV
energy without entropy= -90.9477926880 energy(sigma->0) = -90.93698472
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.238 2.964 0.005 4.208
2 1.237 2.978 0.005 4.220
3 1.238 2.967 0.005 4.209
4 1.235 2.973 0.005 4.213
5 0.673 0.950 0.297 1.920
6 0.673 0.958 0.305 1.936
7 0.670 0.949 0.302 1.922
8 0.673 0.949 0.300 1.923
9 0.153 0.001 0.000 0.153
10 0.151 0.001 0.000 0.151
11 0.152 0.001 0.000 0.153
12 0.151 0.001 0.000 0.152
13 0.151 0.001 0.000 0.151
14 0.151 0.001 0.000 0.151
15 0.160 0.001 0.000 0.162
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.158 0.002 0.000 0.159
--------------------------------------------------
tot 9.17 15.70 1.23 26.09
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): 158.550
User time (sec): 157.726
System time (sec): 0.824
Elapsed time (sec): 158.684
Maximum memory used (kb): 891284.
Average memory used (kb): N/A
Minor page faults: 124740
Major page faults: 0
Voluntary context switches: 2021