./iterations/neb0_image03_iter234_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 07:25:09
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 0.456 0.267 0.490- 6 1.64 5 1.64
2 0.534 0.495 0.368- 6 1.64 8 1.65
3 0.304 0.352 0.699- 5 1.64 7 1.65
4 0.312 0.618 0.632- 18 0.97 7 1.65
5 0.323 0.239 0.582- 9 1.49 10 1.49 3 1.64 1 1.64
6 0.583 0.351 0.430- 11 1.49 12 1.49 1 1.64 2 1.64
7 0.256 0.505 0.738- 14 1.48 13 1.49 3 1.65 4 1.65
8 0.564 0.657 0.361- 15 1.48 17 1.49 16 1.49 2 1.65
9 0.341 0.107 0.649- 5 1.49
10 0.207 0.240 0.490- 5 1.49
11 0.643 0.270 0.320- 6 1.49
12 0.683 0.376 0.538- 6 1.49
13 0.107 0.508 0.740- 7 1.49
14 0.317 0.537 0.869- 7 1.48
15 0.436 0.724 0.328- 8 1.48
16 0.666 0.685 0.255- 8 1.49
17 0.617 0.708 0.491- 8 1.49
18 0.261 0.635 0.551- 4 0.97
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)
0.455937740 0.267257460 0.489623320
0.534053280 0.494896900 0.368372660
0.303798500 0.352119740 0.698813830
0.311704630 0.617928270 0.632045870
0.323464490 0.238998150 0.582241740
0.583253670 0.350874960 0.429833650
0.255838610 0.504547470 0.738126230
0.564217250 0.657402780 0.361365750
0.340937410 0.107154220 0.648908000
0.206766610 0.239658690 0.489725760
0.642825180 0.269616810 0.320175450
0.683037260 0.375785500 0.537981570
0.107149490 0.507986050 0.739502950
0.316843720 0.537008840 0.869316250
0.436301320 0.723936840 0.328010250
0.665516060 0.684749420 0.254883960
0.617483140 0.708072450 0.491028150
0.260957840 0.634523500 0.551102290
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)
0.45593774 0.26725746 0.48962332
0.53405328 0.49489690 0.36837266
0.30379850 0.35211974 0.69881383
0.31170463 0.61792827 0.63204587
0.32346449 0.23899815 0.58224174
0.58325367 0.35087496 0.42983365
0.25583861 0.50454747 0.73812623
0.56421725 0.65740278 0.36136575
0.34093741 0.10715422 0.64890800
0.20676661 0.23965869 0.48972576
0.64282518 0.26961681 0.32017545
0.68303726 0.37578550 0.53798157
0.10714949 0.50798605 0.73950295
0.31684372 0.53700884 0.86931625
0.43630132 0.72393684 0.32801025
0.66551606 0.68474942 0.25488396
0.61748314 0.70807245 0.49102815
0.26095784 0.63452350 0.55110229
position of ions in cartesian coordinates (Angst):
4.55937740 2.67257460 4.89623320
5.34053280 4.94896900 3.68372660
3.03798500 3.52119740 6.98813830
3.11704630 6.17928270 6.32045870
3.23464490 2.38998150 5.82241740
5.83253670 3.50874960 4.29833650
2.55838610 5.04547470 7.38126230
5.64217250 6.57402780 3.61365750
3.40937410 1.07154220 6.48908000
2.06766610 2.39658690 4.89725760
6.42825180 2.69616810 3.20175450
6.83037260 3.75785500 5.37981570
1.07149490 5.07986050 7.39502950
3.16843720 5.37008840 8.69316250
4.36301320 7.23936840 3.28010250
6.65516060 6.84749420 2.54883960
6.17483140 7.08072450 4.91028150
2.60957840 6.34523500 5.51102290
--------------------------------------------------------------------------------------------------------
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 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1343
Maximum index for augmentation-charges 4068 (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) : 0.3634814E+03 (-0.1432611E+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 = 847.35133783
-Hartree energ DENC = -2641.70270655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79821997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01086195
eigenvalues EBANDS = -274.70109427
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.48143693 eV
energy without entropy = 363.47057498 energy(sigma->0) = 363.47781628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.3637824E+03 (-0.3542116E+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 = 847.35133783
-Hartree energ DENC = -2641.70270655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79821997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00238466
eigenvalues EBANDS = -638.47503989
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.30098598 eV
energy without entropy = -0.30337064 energy(sigma->0) = -0.30178087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.9578417E+02 (-0.9548012E+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 = 847.35133783
-Hartree energ DENC = -2641.70270655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79821997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02218602
eigenvalues EBANDS = -734.27900637
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.08515111 eV
energy without entropy = -96.10733713 energy(sigma->0) = -96.09254645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.4231625E+01 (-0.4221429E+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 = 847.35133783
-Hartree energ DENC = -2641.70270655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79821997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02593221
eigenvalues EBANDS = -738.51437746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31677600 eV
energy without entropy = -100.34270822 energy(sigma->0) = -100.32542007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8274454E-01 (-0.8271483E-01)
number of electron 50.0000005 magnetization
augmentation part 2.6740333 magnetization
Broyden mixing:
rms(total) = 0.22257E+01 rms(broyden)= 0.22247E+01
rms(prec ) = 0.27380E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2641.70270655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.79821997
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02568483
eigenvalues EBANDS = -738.59687462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39952054 eV
energy without entropy = -100.42520538 energy(sigma->0) = -100.40808215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) : 0.8668966E+01 (-0.3119829E+01)
number of electron 50.0000007 magnetization
augmentation part 2.1108539 magnetization
Broyden mixing:
rms(total) = 0.11712E+01 rms(broyden)= 0.11709E+01
rms(prec ) = 0.13063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
1.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2745.28732869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.57681461
PAW double counting = 3108.76955824 -3047.18955492
entropy T*S EENTRO = 0.02431432
eigenvalues EBANDS = -631.61084729
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73055470 eV
energy without entropy = -91.75486902 energy(sigma->0) = -91.73865948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8465811E+00 (-0.1800102E+00)
number of electron 50.0000007 magnetization
augmentation part 2.0250433 magnetization
Broyden mixing:
rms(total) = 0.48436E+00 rms(broyden)= 0.48429E+00
rms(prec ) = 0.59265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2623
1.1328 1.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2771.78824040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.68307548
PAW double counting = 4737.37788828 -4675.90973939
entropy T*S EENTRO = 0.02393403
eigenvalues EBANDS = -606.25738061
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.88397359 eV
energy without entropy = -90.90790762 energy(sigma->0) = -90.89195160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3948416E+00 (-0.5658118E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0470170 magnetization
Broyden mixing:
rms(total) = 0.16845E+00 rms(broyden)= 0.16844E+00
rms(prec ) = 0.23158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
2.1918 1.1024 1.1024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2787.22045514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.94609354
PAW double counting = 5458.72044301 -5397.25845752
entropy T*S EENTRO = 0.02371219
eigenvalues EBANDS = -591.68695707
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48913196 eV
energy without entropy = -90.51284415 energy(sigma->0) = -90.49703603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.9169546E-01 (-0.1317440E-01)
number of electron 50.0000007 magnetization
augmentation part 2.0507427 magnetization
Broyden mixing:
rms(total) = 0.43798E-01 rms(broyden)= 0.43777E-01
rms(prec ) = 0.89085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5206
2.3875 1.1089 1.1089 1.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2803.32269143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.97523407
PAW double counting = 5761.05421005 -5699.64663106
entropy T*S EENTRO = 0.02307933
eigenvalues EBANDS = -576.46712649
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39743650 eV
energy without entropy = -90.42051583 energy(sigma->0) = -90.40512961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6905276E-02 (-0.5006852E-02)
number of electron 50.0000007 magnetization
augmentation part 2.0401006 magnetization
Broyden mixing:
rms(total) = 0.34136E-01 rms(broyden)= 0.34121E-01
rms(prec ) = 0.58704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5090
2.1822 2.1822 0.9240 1.1282 1.1282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2812.02232855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.34707300
PAW double counting = 5799.96136310 -5738.56886222
entropy T*S EENTRO = 0.02222731
eigenvalues EBANDS = -568.11649290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39053123 eV
energy without entropy = -90.41275854 energy(sigma->0) = -90.39794033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.4461454E-02 (-0.9490898E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0444585 magnetization
Broyden mixing:
rms(total) = 0.11869E-01 rms(broyden)= 0.11863E-01
rms(prec ) = 0.33603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5322
2.6483 2.1320 1.0559 1.0559 1.1506 1.1506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2812.78783563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.27486901
PAW double counting = 5741.29854033 -5679.86924289
entropy T*S EENTRO = 0.02242767
eigenvalues EBANDS = -567.32024020
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39499268 eV
energy without entropy = -90.41742035 energy(sigma->0) = -90.40246857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 618
total energy-change (2. order) :-0.3015512E-02 (-0.5296520E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0457540 magnetization
Broyden mixing:
rms(total) = 0.12373E-01 rms(broyden)= 0.12369E-01
rms(prec ) = 0.23837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5669
2.7405 2.7405 1.1918 1.1918 0.9719 1.0658 1.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2815.78219953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.37375694
PAW double counting = 5747.30808414 -5685.87125523
entropy T*S EENTRO = 0.02216058
eigenvalues EBANDS = -564.43504412
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.39800819 eV
energy without entropy = -90.42016877 energy(sigma->0) = -90.40539505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 893
total energy-change (2. order) :-0.4074200E-02 (-0.1927887E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0449154 magnetization
Broyden mixing:
rms(total) = 0.87364E-02 rms(broyden)= 0.87341E-02
rms(prec ) = 0.14932E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6525
3.4166 2.2820 2.2820 0.9351 1.1009 1.1009 1.0513 1.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2817.03748748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.36688751
PAW double counting = 5728.72907296 -5667.28468778
entropy T*S EENTRO = 0.02168587
eigenvalues EBANDS = -563.18404251
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40208239 eV
energy without entropy = -90.42376826 energy(sigma->0) = -90.40931102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3035676E-02 (-0.1107081E-03)
number of electron 50.0000007 magnetization
augmentation part 2.0435597 magnetization
Broyden mixing:
rms(total) = 0.59379E-02 rms(broyden)= 0.59364E-02
rms(prec ) = 0.92097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7297
4.3527 2.4564 2.4564 1.1714 1.1714 1.0660 0.9055 0.9935 0.9935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.34372500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41119988
PAW double counting = 5744.71501480 -5683.27144628
entropy T*S EENTRO = 0.02150347
eigenvalues EBANDS = -561.92415396
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40511807 eV
energy without entropy = -90.42662154 energy(sigma->0) = -90.41228589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.2134799E-02 (-0.3477921E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0433580 magnetization
Broyden mixing:
rms(total) = 0.30418E-02 rms(broyden)= 0.30409E-02
rms(prec ) = 0.51967E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
5.6819 2.7055 2.2453 1.7875 1.0579 1.0579 1.1356 1.1356 0.9385 0.9775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.70752368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.41298035
PAW double counting = 5741.28813664 -5679.84556679
entropy T*S EENTRO = 0.02150582
eigenvalues EBANDS = -561.56327423
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40725287 eV
energy without entropy = -90.42875869 energy(sigma->0) = -90.41442148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1556268E-02 (-0.3620118E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0445000 magnetization
Broyden mixing:
rms(total) = 0.24719E-02 rms(broyden)= 0.24701E-02
rms(prec ) = 0.36396E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9061
5.9018 2.9519 2.5723 1.6181 1.6181 1.0782 1.0782 1.1391 1.1391 0.9353
0.9353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.63262897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39864707
PAW double counting = 5737.17084721 -5675.72634819
entropy T*S EENTRO = 0.02153759
eigenvalues EBANDS = -561.62735286
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40880914 eV
energy without entropy = -90.43034673 energy(sigma->0) = -90.41598833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.7945587E-03 (-0.1511252E-04)
number of electron 50.0000007 magnetization
augmentation part 2.0439790 magnetization
Broyden mixing:
rms(total) = 0.10731E-02 rms(broyden)= 0.10720E-02
rms(prec ) = 0.15570E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9179
6.2915 3.1302 2.4643 2.0275 1.8574 1.0730 1.0730 1.1407 1.1407 1.0229
0.8970 0.8970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.72821142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.40183236
PAW double counting = 5740.86190625 -5679.41882715
entropy T*S EENTRO = 0.02145205
eigenvalues EBANDS = -561.53424482
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40960370 eV
energy without entropy = -90.43105575 energy(sigma->0) = -90.41675438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.2809202E-03 (-0.5466038E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0439753 magnetization
Broyden mixing:
rms(total) = 0.98006E-03 rms(broyden)= 0.97973E-03
rms(prec ) = 0.12785E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9603
7.0546 3.7940 2.6018 2.1291 1.4986 1.0836 1.0836 0.9366 0.9366 1.1202
1.1202 1.0629 1.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.66739170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39771352
PAW double counting = 5740.22268167 -5678.77925720
entropy T*S EENTRO = 0.02142241
eigenvalues EBANDS = -561.59154235
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40988462 eV
energy without entropy = -90.43130703 energy(sigma->0) = -90.41702542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5408986E-04 (-0.6209629E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0440412 magnetization
Broyden mixing:
rms(total) = 0.45269E-03 rms(broyden)= 0.45260E-03
rms(prec ) = 0.64458E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0016
7.2950 4.1371 2.5750 2.2383 1.5032 1.5032 1.0849 1.0849 1.4789 1.1333
1.1333 1.0401 0.9079 0.9079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.66259052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39743374
PAW double counting = 5740.17351529 -5678.73007442
entropy T*S EENTRO = 0.02143963
eigenvalues EBANDS = -561.59615147
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.40993871 eV
energy without entropy = -90.43137834 energy(sigma->0) = -90.41708525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 506
total energy-change (2. order) :-0.8320032E-04 (-0.2316904E-05)
number of electron 50.0000007 magnetization
augmentation part 2.0441686 magnetization
Broyden mixing:
rms(total) = 0.58063E-03 rms(broyden)= 0.58007E-03
rms(prec ) = 0.74255E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9846
7.5927 4.4421 2.6183 2.6183 1.7469 1.0987 1.0987 1.4169 1.1509 1.1509
1.0868 1.0868 0.9309 0.8653 0.8653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.64250452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39649410
PAW double counting = 5739.73986525 -5678.29624662
entropy T*S EENTRO = 0.02146691
eigenvalues EBANDS = -561.61558605
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41002191 eV
energy without entropy = -90.43148882 energy(sigma->0) = -90.41717754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1804393E-04 (-0.2506996E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0441497 magnetization
Broyden mixing:
rms(total) = 0.41090E-03 rms(broyden)= 0.41089E-03
rms(prec ) = 0.52374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9683
7.7807 4.5984 2.8055 2.4860 1.7732 1.7732 1.0489 1.0489 1.0566 1.0566
1.1410 1.1410 0.9188 0.9188 0.9724 0.9724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.64525356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39680329
PAW double counting = 5739.92430093 -5678.48079204
entropy T*S EENTRO = 0.02145048
eigenvalues EBANDS = -561.61303808
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41003995 eV
energy without entropy = -90.43149043 energy(sigma->0) = -90.41719011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 456
total energy-change (2. order) :-0.6375581E-05 (-0.2821663E-06)
number of electron 50.0000007 magnetization
augmentation part 2.0441497 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 847.35133783
-Hartree energ DENC = -2818.64918194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.39707606
PAW double counting = 5740.08734953 -5678.64391668
entropy T*S EENTRO = 0.02143570
eigenvalues EBANDS = -561.60929803
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.41004633 eV
energy without entropy = -90.43148203 energy(sigma->0) = -90.41719156
--------------------------------------------------------------------------------------------------------
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 -79.6675 2 -79.5938 3 -79.6338 4 -79.6872 5 -93.0831
6 -93.0685 7 -92.9677 8 -92.7006 9 -39.6152 10 -39.5997
11 -39.5707 12 -39.5965 13 -39.5857 14 -39.6311 15 -39.7876
16 -39.6143 17 -39.6278 18 -44.0481
E-fermi : -5.7543 XC(G=0): -2.6694 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.2378 2.00000
2 -23.9725 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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-16.761 20.567 0.035 0.020 -0.002 -0.045 -0.026 0.002
-0.028 0.035 -10.242 0.026 -0.049 12.651 -0.035 0.065
-0.016 0.020 0.026 -10.255 0.068 -0.035 12.668 -0.091
0.001 -0.002 -0.049 0.068 -10.329 0.065 -0.091 12.766
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.067 -0.094 0.400 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 -92.80234 872.95963 67.19195 55.11683 -131.02103 -594.05036
Hartree 676.69980 1335.48783 806.46456 24.09355 -66.03405 -444.86883
E(xc) -204.32833 -203.64160 -204.20727 0.09571 -0.19341 -0.21254
Local -1170.92860 -2770.10162 -1450.73456 -76.50398 187.55856 1035.48886
n-local 16.02221 16.19840 17.04235 -0.27118 -0.23395 0.60753
augment 7.80858 7.00648 7.00040 -0.04990 0.47909 -0.20088
Kinetic 757.09113 731.63535 746.66129 -2.62168 9.41291 3.31924
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.9044987 -2.9224779 -3.0482199 -0.1406522 -0.0318827 0.0830089
in kB -4.6535220 -4.6823278 -4.8837889 -0.2253497 -0.0510817 0.1329949
external PRESSURE = -4.7398795 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
-----------------------------------------------------------------------------------------------
-.342E+02 0.151E+03 0.556E+02 0.348E+02 -.163E+03 -.622E+02 -.556E+00 0.114E+02 0.659E+01 0.146E-03 -.270E-03 -.178E-04
-.154E+02 -.423E+02 0.126E+03 -.135E+00 0.390E+02 -.137E+03 0.156E+02 0.333E+01 0.109E+02 0.247E-03 0.988E-04 0.171E-03
0.461E+02 0.820E+02 -.152E+03 -.405E+02 -.890E+02 0.168E+03 -.559E+01 0.705E+01 -.157E+02 -.368E-03 0.918E-04 0.227E-03
-.599E+01 -.176E+03 -.187E+02 0.381E+02 0.192E+03 0.320E+02 -.320E+02 -.157E+02 -.134E+02 0.179E-03 0.840E-03 0.279E-03
0.932E+02 0.146E+03 0.444E+01 -.958E+02 -.148E+03 -.500E+01 0.266E+01 0.251E+01 0.402E+00 -.827E-04 0.543E-04 0.280E-03
-.154E+03 0.657E+02 0.300E+02 0.158E+03 -.665E+02 -.300E+02 -.404E+01 0.744E+00 -.452E-02 0.243E-03 -.439E-03 0.155E-03
0.944E+02 -.476E+02 -.137E+03 -.967E+02 0.493E+02 0.138E+03 0.219E+01 -.187E+01 -.173E+01 -.702E-04 0.179E-03 -.170E-04
-.492E+02 -.141E+03 0.442E+02 0.500E+02 0.144E+03 -.442E+02 -.682E+00 -.351E+01 -.170E-01 -.321E-04 0.616E-03 0.308E-04
0.296E+01 0.456E+02 -.205E+02 -.259E+01 -.484E+02 0.219E+02 -.381E+00 0.283E+01 -.143E+01 -.584E-04 -.119E-03 0.332E-04
0.436E+02 0.161E+02 0.277E+02 -.461E+02 -.161E+02 -.297E+02 0.245E+01 -.460E-03 0.197E+01 -.828E-04 -.124E-04 0.144E-05
-.296E+02 0.288E+02 0.347E+02 0.308E+02 -.305E+02 -.370E+02 -.127E+01 0.173E+01 0.234E+01 0.517E-04 -.699E-04 0.229E-04
-.441E+02 0.143E+01 -.272E+02 0.461E+02 -.925E+00 0.295E+02 -.209E+01 -.514E+00 -.226E+01 0.657E-04 -.217E-04 0.196E-04
0.495E+02 -.624E+01 -.137E+02 -.527E+02 0.629E+01 0.138E+02 0.315E+01 -.757E-01 -.392E-01 -.578E-04 0.368E-04 0.355E-04
-.768E+01 -.140E+02 -.470E+02 0.900E+01 0.147E+02 0.498E+02 -.134E+01 -.706E+00 -.286E+01 -.343E-04 0.677E-04 0.408E-04
0.244E+02 -.300E+02 0.195E+02 -.273E+02 0.316E+02 -.202E+02 0.272E+01 -.142E+01 0.728E+00 -.201E-04 0.906E-04 0.292E-04
-.290E+02 -.186E+02 0.298E+02 0.310E+02 0.191E+02 -.320E+02 -.209E+01 -.565E+00 0.219E+01 0.462E-06 0.765E-04 -.297E-04
-.239E+02 -.274E+02 -.241E+02 0.250E+02 0.284E+02 0.269E+02 -.110E+01 -.107E+01 -.272E+01 -.512E-04 0.672E-04 0.939E-06
0.569E+02 -.358E+02 0.759E+02 -.611E+02 0.374E+02 -.829E+02 0.418E+01 -.162E+01 0.701E+01 0.603E-04 0.588E-04 0.165E-03
-----------------------------------------------------------------------------------------------
0.182E+02 -.251E+01 0.804E+01 0.213E-13 0.639E-13 -.426E-13 -.182E+02 0.251E+01 -.804E+01 0.136E-03 0.135E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.55938 2.67257 4.89623 0.051394 0.034604 0.049461
5.34053 4.94897 3.68373 0.042892 0.005772 0.013777
3.03798 3.52120 6.98814 0.034766 0.016509 0.030664
3.11705 6.17928 6.32046 0.122110 0.125137 -0.098860
3.23464 2.38998 5.82242 0.085357 -0.094150 -0.161080
5.83254 3.50875 4.29834 0.032396 0.006849 -0.023772
2.55839 5.04547 7.38126 -0.045860 -0.075702 0.065380
5.64217 6.57403 3.61366 0.166815 -0.203872 0.026462
3.40937 1.07154 6.48908 -0.006315 0.050564 -0.002792
2.06767 2.39659 4.89726 -0.074032 -0.002709 0.030356
6.42825 2.69617 3.20175 -0.055019 0.016234 0.022746
6.83037 3.75785 5.37982 -0.028961 -0.009598 0.034500
1.07149 5.07986 7.39503 -0.081526 -0.025091 0.046598
3.16844 5.37009 8.69316 -0.006969 0.014169 -0.017806
4.36301 7.23937 3.28010 -0.149170 0.130082 -0.034848
6.65516 6.84749 2.54884 -0.055543 0.007682 -0.015294
6.17483 7.08072 4.91028 -0.017980 -0.000792 0.036447
2.60958 6.34524 5.51102 -0.014356 0.004311 -0.001939
-----------------------------------------------------------------------------------
total drift: -0.003658 -0.004024 -0.000275
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -90.4100463271 eV
energy without entropy= -90.4314820264 energy(sigma->0) = -90.41719156
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 2.983 0.004 4.219
2 1.234 2.971 0.005 4.210
3 1.236 2.977 0.005 4.217
4 1.245 2.948 0.011 4.203
5 0.670 0.957 0.311 1.938
6 0.668 0.957 0.310 1.936
7 0.675 0.965 0.302 1.942
8 0.688 0.979 0.201 1.868
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.153
11 0.152 0.001 0.000 0.153
12 0.152 0.001 0.000 0.152
13 0.153 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.152 0.001 0.000 0.153
16 0.151 0.001 0.000 0.151
17 0.151 0.001 0.000 0.151
18 0.154 0.006 0.000 0.160
--------------------------------------------------
tot 9.17 15.75 1.15 26.07
total amount of memory used by VASP MPI-rank0 218268. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1518. 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): 156.598
User time (sec): 155.762
System time (sec): 0.836
Elapsed time (sec): 156.778
Maximum memory used (kb): 889760.
Average memory used (kb): N/A
Minor page faults: 151483
Major page faults: 0
Voluntary context switches: 3511