iterations/neb0_image08_iter151_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 03:31:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.471 0.228 0.493- 6 1.64 5 1.64
2 0.584 0.460 0.409- 6 1.64 8 1.65
3 0.319 0.349 0.679- 7 1.65 5 1.65
4 0.377 0.573 0.542- 7 1.64 8 1.64
5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.65
6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.64
7 0.301 0.512 0.674- 14 1.48 13 1.48 4 1.64 3 1.65
8 0.511 0.601 0.451- 16 1.48 17 1.49 4 1.64 2 1.65
9 0.328 0.095 0.657- 5 1.49
10 0.218 0.224 0.479- 5 1.49
11 0.663 0.231 0.330- 6 1.48
12 0.706 0.296 0.563- 6 1.49
13 0.158 0.548 0.659- 7 1.48
14 0.364 0.568 0.796- 7 1.48
15 0.322 0.886 0.456- 18 0.75
16 0.464 0.672 0.330- 8 1.48
17 0.607 0.681 0.531- 8 1.49
18 0.276 0.826 0.456- 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)
0.471102720 0.227598690 0.493244370
0.583894210 0.459846870 0.409036770
0.319125580 0.348818090 0.679438600
0.377034670 0.572739790 0.541603780
0.330381430 0.220403830 0.576919970
0.609825760 0.302469770 0.448893080
0.301333990 0.512413230 0.673973020
0.511037110 0.601279220 0.451044400
0.328389170 0.094924410 0.657194610
0.217776530 0.223922790 0.479347700
0.662657690 0.230790170 0.330098440
0.705903980 0.295676200 0.562584470
0.157920390 0.547792740 0.658968000
0.363966930 0.568331760 0.796366680
0.322320200 0.885538200 0.455636290
0.464098740 0.672186750 0.329897400
0.607253740 0.681360830 0.531067370
0.276063370 0.826424540 0.455742880
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)
0.47110272 0.22759869 0.49324437
0.58389421 0.45984687 0.40903677
0.31912558 0.34881809 0.67943860
0.37703467 0.57273979 0.54160378
0.33038143 0.22040383 0.57691997
0.60982576 0.30246977 0.44889308
0.30133399 0.51241323 0.67397302
0.51103711 0.60127922 0.45104440
0.32838917 0.09492441 0.65719461
0.21777653 0.22392279 0.47934770
0.66265769 0.23079017 0.33009844
0.70590398 0.29567620 0.56258447
0.15792039 0.54779274 0.65896800
0.36396693 0.56833176 0.79636668
0.32232020 0.88553820 0.45563629
0.46409874 0.67218675 0.32989740
0.60725374 0.68136083 0.53106737
0.27606337 0.82642454 0.45574288
position of ions in cartesian coordinates (Angst):
4.71102720 2.27598690 4.93244370
5.83894210 4.59846870 4.09036770
3.19125580 3.48818090 6.79438600
3.77034670 5.72739790 5.41603780
3.30381430 2.20403830 5.76919970
6.09825760 3.02469770 4.48893080
3.01333990 5.12413230 6.73973020
5.11037110 6.01279220 4.51044400
3.28389170 0.94924410 6.57194610
2.17776530 2.23922790 4.79347700
6.62657690 2.30790170 3.30098440
7.05903980 2.95676200 5.62584470
1.57920390 5.47792740 6.58968000
3.63966930 5.68331760 7.96366680
3.22320200 8.85538200 4.55636290
4.64098740 6.72186750 3.29897400
6.07253740 6.81360830 5.31067370
2.76063370 8.26424540 4.55742880
--------------------------------------------------------------------------------------------------------
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 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1347
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3746724E+03 (-0.1428237E+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 = 1079.57329806
-Hartree energ DENC = -2870.36304510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10625653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00681830
eigenvalues EBANDS = -267.37577524
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.67237054 eV
energy without entropy = 374.66555224 energy(sigma->0) = 374.67009777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 863
total energy-change (2. order) :-0.3709085E+03 (-0.3587828E+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 = 1079.57329806
-Hartree energ DENC = -2870.36304510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10625653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00146906
eigenvalues EBANDS = -638.27887937
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.76391716 eV
energy without entropy = 3.76244811 energy(sigma->0) = 3.76342748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 669
total energy-change (2. order) :-0.1004643E+03 (-0.1001548E+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 = 1079.57329806
-Hartree energ DENC = -2870.36304510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10625653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01458862
eigenvalues EBANDS = -738.75631110
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.70039500 eV
energy without entropy = -96.71498362 energy(sigma->0) = -96.70525787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4560115E+01 (-0.4547398E+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 = 1079.57329806
-Hartree energ DENC = -2870.36304510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10625653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01853275
eigenvalues EBANDS = -743.32037050
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26051026 eV
energy without entropy = -101.27904301 energy(sigma->0) = -101.26668785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) :-0.8953149E-01 (-0.8948186E-01)
number of electron 50.0000135 magnetization
augmentation part 2.7042296 magnetization
Broyden mixing:
rms(total) = 0.22761E+01 rms(broyden)= 0.22753E+01
rms(prec ) = 0.27795E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -2870.36304510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.10625653
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01814475
eigenvalues EBANDS = -743.40951398
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.35004175 eV
energy without entropy = -101.36818650 energy(sigma->0) = -101.35609000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8703453E+01 (-0.3096924E+01)
number of electron 50.0000113 magnetization
augmentation part 2.1368111 magnetization
Broyden mixing:
rms(total) = 0.11909E+01 rms(broyden)= 0.11905E+01
rms(prec ) = 0.13236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1933
1.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -2972.65911927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.95071405
PAW double counting = 3163.78361209 -3102.18367803
entropy T*S EENTRO = 0.02013800
eigenvalues EBANDS = -637.76670523
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.64658913 eV
energy without entropy = -92.66672714 energy(sigma->0) = -92.65330180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8698697E+00 (-0.1760811E+00)
number of electron 50.0000112 magnetization
augmentation part 2.0493066 magnetization
Broyden mixing:
rms(total) = 0.47976E+00 rms(broyden)= 0.47970E+00
rms(prec ) = 0.58350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
1.1192 1.4370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -2999.51389042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.15211991
PAW double counting = 4893.15457832 -4831.68723067
entropy T*S EENTRO = 0.01720885
eigenvalues EBANDS = -612.10795467
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.77671942 eV
energy without entropy = -91.79392827 energy(sigma->0) = -91.78245571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.3769877E+00 (-0.5455150E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0689594 magnetization
Broyden mixing:
rms(total) = 0.16238E+00 rms(broyden)= 0.16237E+00
rms(prec ) = 0.22149E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4726
2.1949 1.1115 1.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3015.08017455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.44811849
PAW double counting = 5662.92712494 -5601.47220740
entropy T*S EENTRO = 0.01497757
eigenvalues EBANDS = -597.44602008
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.39973177 eV
energy without entropy = -91.41470934 energy(sigma->0) = -91.40472429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8173870E-01 (-0.1319557E-01)
number of electron 50.0000113 magnetization
augmentation part 2.0707915 magnetization
Broyden mixing:
rms(total) = 0.42204E-01 rms(broyden)= 0.42183E-01
rms(prec ) = 0.84962E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
2.4419 1.0966 1.0966 1.7015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3030.86114503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.45428076
PAW double counting = 5968.56796637 -5907.16777977
entropy T*S EENTRO = 0.01481793
eigenvalues EBANDS = -582.53458259
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31799307 eV
energy without entropy = -91.33281100 energy(sigma->0) = -91.32293238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.8293220E-02 (-0.4430101E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0604864 magnetization
Broyden mixing:
rms(total) = 0.29766E-01 rms(broyden)= 0.29754E-01
rms(prec ) = 0.52350E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6524
2.4889 2.4889 0.9562 1.1640 1.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3040.79248012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84316315
PAW double counting = 5980.82087642 -5919.43494439
entropy T*S EENTRO = 0.01527160
eigenvalues EBANDS = -572.97003577
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.30969985 eV
energy without entropy = -91.32497145 energy(sigma->0) = -91.31479039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4640316E-02 (-0.1242855E-02)
number of electron 50.0000113 magnetization
augmentation part 2.0674009 magnetization
Broyden mixing:
rms(total) = 0.13925E-01 rms(broyden)= 0.13917E-01
rms(prec ) = 0.29301E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6569
2.8056 1.9261 1.9261 0.9570 1.1632 1.1632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3041.97471462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.75040297
PAW double counting = 5900.55581565 -5839.12308668
entropy T*S EENTRO = 0.01520789
eigenvalues EBANDS = -571.74641464
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31434017 eV
energy without entropy = -91.32954806 energy(sigma->0) = -91.31940947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 625
total energy-change (2. order) :-0.2961447E-02 (-0.2767471E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0677170 magnetization
Broyden mixing:
rms(total) = 0.10515E-01 rms(broyden)= 0.10514E-01
rms(prec ) = 0.18914E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7596
3.5089 2.5032 2.0521 1.1494 1.1494 0.9772 0.9772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3044.90497683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.84948486
PAW double counting = 5919.24951095 -5857.81472037
entropy T*S EENTRO = 0.01515988
eigenvalues EBANDS = -568.92020938
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31730162 eV
energy without entropy = -91.33246150 energy(sigma->0) = -91.32235491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.3400177E-02 (-0.1331812E-03)
number of electron 50.0000113 magnetization
augmentation part 2.0657373 magnetization
Broyden mixing:
rms(total) = 0.44324E-02 rms(broyden)= 0.44298E-02
rms(prec ) = 0.90693E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8232
4.1168 2.4894 2.1937 0.9497 1.3636 1.1127 1.1798 1.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3046.49888070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86454146
PAW double counting = 5918.40936450 -5856.97482025
entropy T*S EENTRO = 0.01522033
eigenvalues EBANDS = -567.34457640
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32070179 eV
energy without entropy = -91.33592213 energy(sigma->0) = -91.32577524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 661
total energy-change (2. order) :-0.3412022E-02 (-0.7387448E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0653118 magnetization
Broyden mixing:
rms(total) = 0.34614E-02 rms(broyden)= 0.34589E-02
rms(prec ) = 0.57542E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8935
5.3752 2.6684 2.2928 1.4840 0.9252 1.0854 1.0854 1.0625 1.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.10569633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86863206
PAW double counting = 5923.63382515 -5862.20044315
entropy T*S EENTRO = 0.01528381
eigenvalues EBANDS = -566.74416462
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32411382 eV
energy without entropy = -91.33939762 energy(sigma->0) = -91.32920842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1239222E-02 (-0.1696326E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0647144 magnetization
Broyden mixing:
rms(total) = 0.34731E-02 rms(broyden)= 0.34726E-02
rms(prec ) = 0.49479E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9400
5.9447 2.7330 2.3092 1.9181 0.9523 0.9523 1.1236 1.1236 1.1716 1.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.32682878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.87439961
PAW double counting = 5926.08037636 -5864.64875907
entropy T*S EENTRO = 0.01526632
eigenvalues EBANDS = -566.52825673
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32535304 eV
energy without entropy = -91.34061936 energy(sigma->0) = -91.33044181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 652
total energy-change (2. order) :-0.1424805E-02 (-0.3740057E-04)
number of electron 50.0000113 magnetization
augmentation part 2.0657168 magnetization
Broyden mixing:
rms(total) = 0.19821E-02 rms(broyden)= 0.19794E-02
rms(prec ) = 0.28465E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0032
6.8348 3.1876 2.5388 1.9575 1.1628 1.1628 1.2478 0.9571 0.9571 1.0143
1.0143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.21584807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86235039
PAW double counting = 5920.37645880 -5858.94242742
entropy T*S EENTRO = 0.01522162
eigenvalues EBANDS = -566.63098241
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32677784 eV
energy without entropy = -91.34199946 energy(sigma->0) = -91.33185172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) :-0.4034973E-03 (-0.5981499E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0658130 magnetization
Broyden mixing:
rms(total) = 0.13676E-02 rms(broyden)= 0.13674E-02
rms(prec ) = 0.18114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9658
6.9496 3.3065 2.5676 2.1576 1.4897 1.0225 1.0225 1.1346 1.1346 0.9170
0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.20762233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86130451
PAW double counting = 5920.92869846 -5859.49482895
entropy T*S EENTRO = 0.01523855
eigenvalues EBANDS = -566.63842084
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32718134 eV
energy without entropy = -91.34241989 energy(sigma->0) = -91.33226086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 637
total energy-change (2. order) :-0.2335184E-03 (-0.5116767E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0658382 magnetization
Broyden mixing:
rms(total) = 0.11946E-02 rms(broyden)= 0.11940E-02
rms(prec ) = 0.14893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9939
7.1409 3.8176 2.5216 2.5216 1.7488 0.9637 0.9637 1.1542 1.1542 1.0630
1.0630 0.9044 0.9044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.16897533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.85909586
PAW double counting = 5920.06466729 -5858.63045079
entropy T*S EENTRO = 0.01525008
eigenvalues EBANDS = -566.67545123
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32741486 eV
energy without entropy = -91.34266494 energy(sigma->0) = -91.33249822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 472
total energy-change (2. order) :-0.1094368E-03 (-0.1537263E-05)
number of electron 50.0000113 magnetization
augmentation part 2.0656025 magnetization
Broyden mixing:
rms(total) = 0.56499E-03 rms(broyden)= 0.56476E-03
rms(prec ) = 0.73291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0118
7.5659 4.2900 2.7604 2.3550 1.8653 0.9772 0.9772 1.1527 1.1527 1.0823
1.0823 0.9547 0.9745 0.9745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.18304991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86036307
PAW double counting = 5921.10953688 -5859.67585523
entropy T*S EENTRO = 0.01525131
eigenvalues EBANDS = -566.66221968
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32752430 eV
energy without entropy = -91.34277560 energy(sigma->0) = -91.33260806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 464
total energy-change (2. order) :-0.3006101E-04 (-0.6418650E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0654895 magnetization
Broyden mixing:
rms(total) = 0.24970E-03 rms(broyden)= 0.24943E-03
rms(prec ) = 0.34584E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9928
7.7020 4.4749 2.5796 2.5796 1.9269 1.0074 1.0074 1.3608 1.1558 1.1558
1.1052 1.1052 0.9182 0.9069 0.9069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.19388217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86125878
PAW double counting = 5921.49738126 -5860.06384009
entropy T*S EENTRO = 0.01524656
eigenvalues EBANDS = -566.65216795
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32755436 eV
energy without entropy = -91.34280091 energy(sigma->0) = -91.33263654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 423
total energy-change (2. order) :-0.2183909E-04 (-0.4609922E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0655044 magnetization
Broyden mixing:
rms(total) = 0.17160E-03 rms(broyden)= 0.17139E-03
rms(prec ) = 0.22853E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0067
7.9064 4.8246 2.7497 2.7497 2.0888 1.7935 0.9969 0.9969 1.1349 1.1349
1.0534 1.0534 0.9129 0.9129 0.8993 0.8993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.18692731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86095695
PAW double counting = 5921.34948190 -5859.91591092
entropy T*S EENTRO = 0.01524350
eigenvalues EBANDS = -566.65886957
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32757620 eV
energy without entropy = -91.34281969 energy(sigma->0) = -91.33265736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 453
total energy-change (2. order) :-0.9040038E-05 (-0.1654766E-06)
number of electron 50.0000113 magnetization
augmentation part 2.0655044 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1079.57329806
-Hartree energ DENC = -3047.18537704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.86089131
PAW double counting = 5921.27103689 -5859.83744317
entropy T*S EENTRO = 0.01524307
eigenvalues EBANDS = -566.66038555
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32758524 eV
energy without entropy = -91.34282831 energy(sigma->0) = -91.33266626
--------------------------------------------------------------------------------------------------------
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 -79.7064 2 -79.7175 3 -79.7006 4 -79.7049 5 -93.1484
6 -93.1289 7 -93.1483 8 -93.1474 9 -39.6977 10 -39.6429
11 -39.6543 12 -39.6014 13 -39.7173 14 -39.7387 15 -40.4294
16 -39.7244 17 -39.6825 18 -40.4391
E-fermi : -5.7130 XC(G=0): -2.5982 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3232 2.00000
2 -23.7973 2.00000
3 -23.7794 2.00000
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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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-16.767 20.575 0.042 0.024 -0.001 -0.053 -0.031 0.002
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-0.019 0.024 0.013 -10.251 0.062 -0.017 12.662 -0.083
0.001 -0.001 -0.039 0.062 -10.356 0.053 -0.083 12.803
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total augmentation occupancy for first ion, spin component: 1
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------------------------ 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 198.91567 1185.39843 -304.74284 -23.13512 -48.45825 -729.69469
Hartree 879.12188 1645.20021 522.86161 -28.42387 -34.27260 -474.41485
E(xc) -204.54787 -204.05342 -204.91823 0.10275 -0.03859 -0.63732
Local -1654.29937 -3389.20227 -809.00342 56.08842 81.39845 1180.01002
n-local 14.72032 14.44524 14.97715 -0.69024 0.09227 1.27699
augment 7.60477 6.99761 8.01755 -0.04314 0.04647 0.73912
Kinetic 748.25817 730.72225 762.74314 -3.79924 1.32652 22.27854
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6933615 -2.9588927 -2.5319883 0.0995543 0.0942797 -0.4421843
in kB -4.3152427 -4.7406708 -4.0566942 0.1595036 0.1510527 -0.7084576
external PRESSURE = -4.3708692 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
-----------------------------------------------------------------------------------------------
-.310E+02 0.179E+03 0.634E+02 0.314E+02 -.192E+03 -.713E+02 -.473E+00 0.133E+02 0.780E+01 0.104E-03 -.593E-04 0.146E-03
-.150E+03 -.505E+02 0.150E+03 0.159E+03 0.535E+02 -.166E+03 -.904E+01 -.306E+01 0.159E+02 0.371E-03 0.278E-03 -.598E-03
0.876E+02 0.651E+02 -.196E+03 -.860E+02 -.719E+02 0.217E+03 -.170E+01 0.676E+01 -.206E+02 -.142E-03 -.634E-04 0.757E-03
0.880E+02 -.147E+03 0.186E+02 -.996E+02 0.154E+03 -.271E+02 0.117E+02 -.651E+01 0.850E+01 -.491E-04 0.307E-03 0.677E-04
0.116E+03 0.143E+03 -.842E+01 -.119E+03 -.145E+03 0.784E+01 0.251E+01 0.201E+01 0.573E+00 -.809E-03 0.236E-03 0.870E-03
-.164E+03 0.850E+02 0.381E+02 0.167E+03 -.869E+02 -.378E+02 -.319E+01 0.185E+01 -.298E+00 0.657E-03 0.101E-02 -.424E-03
0.104E+03 -.947E+02 -.135E+03 -.106E+03 0.966E+02 0.137E+03 0.141E+01 -.189E+01 -.189E+01 0.115E-03 -.326E-03 0.894E-04
-.681E+02 -.157E+03 0.651E+02 0.690E+02 0.161E+03 -.654E+02 -.948E+00 -.341E+01 0.474E+00 0.153E-03 -.459E-03 -.131E-03
0.104E+02 0.422E+02 -.271E+02 -.104E+02 -.448E+02 0.288E+02 0.482E-01 0.269E+01 -.171E+01 -.548E-04 -.687E-04 0.797E-04
0.447E+02 0.145E+02 0.288E+02 -.471E+02 -.144E+02 -.308E+02 0.238E+01 -.643E-01 0.207E+01 -.844E-04 -.664E-05 0.220E-04
-.288E+02 0.270E+02 0.390E+02 0.300E+02 -.285E+02 -.416E+02 -.114E+01 0.157E+01 0.256E+01 0.594E-04 0.250E-05 -.885E-04
-.442E+02 0.113E+02 -.294E+02 0.463E+02 -.114E+02 0.318E+02 -.203E+01 0.160E+00 -.240E+01 0.751E-04 0.485E-04 0.436E-04
0.504E+02 -.182E+02 -.890E+01 -.536E+02 0.189E+02 0.864E+01 0.309E+01 -.768E+00 0.350E+00 -.104E-04 -.576E-05 0.534E-04
-.794E+01 -.242E+02 -.486E+02 0.926E+01 0.254E+02 0.514E+02 -.137E+01 -.121E+01 -.264E+01 0.130E-04 0.171E-04 0.503E-04
-.303E+01 -.198E+02 0.737E+01 0.613E+01 0.238E+02 -.738E+01 -.311E+01 -.397E+01 0.136E-01 0.860E-05 -.355E-04 0.277E-04
0.602E+01 -.308E+02 0.439E+02 -.697E+01 0.324E+02 -.467E+02 0.107E+01 -.157E+01 0.264E+01 0.245E-04 0.197E-04 -.411E-04
-.366E+02 -.358E+02 -.177E+02 0.387E+02 0.376E+02 0.194E+02 -.206E+01 -.171E+01 -.172E+01 -.243E-04 0.538E-06 -.104E-05
0.264E+02 0.324E+01 0.789E+01 -.296E+02 -.722E+01 -.788E+01 0.312E+01 0.399E+01 -.492E-02 0.618E-04 0.291E-04 0.313E-04
-----------------------------------------------------------------------------------------------
-.256E+00 -.818E+01 -.959E+01 -.533E-13 -.193E-12 0.355E-13 0.266E+00 0.819E+01 0.960E+01 0.468E-03 0.928E-03 0.955E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71103 2.27599 4.93244 -0.060573 -0.089368 -0.036845
5.83894 4.59847 4.09037 -0.059392 0.016795 -0.051338
3.19126 3.48818 6.79439 -0.073269 -0.025195 0.075951
3.77035 5.72740 5.41604 0.023375 0.006741 -0.039393
3.30381 2.20404 5.76920 -0.015739 -0.024111 -0.004886
6.09826 3.02470 4.48893 0.098261 -0.053842 0.003712
3.01334 5.12413 6.73973 0.071101 -0.020081 -0.120676
5.11037 6.01279 4.51044 -0.057765 -0.120112 0.150443
3.28389 0.94924 6.57195 0.024804 0.104685 0.001109
2.17777 2.23923 4.79348 0.003892 -0.000217 0.004819
6.62658 2.30790 3.30098 -0.009134 0.071336 -0.044501
7.05904 2.95676 5.62584 0.006660 0.048206 0.013067
1.57920 5.47793 6.58968 -0.050000 -0.011335 0.092958
3.63967 5.68332 7.96367 -0.047519 0.003239 0.081680
3.22320 8.85538 4.55636 -0.014593 0.046937 -0.003076
4.64099 6.72187 3.29897 0.114721 -0.036215 -0.124084
6.07254 6.81361 5.31067 0.060313 0.067632 -0.003307
2.76063 8.26425 4.55743 -0.015143 0.014908 0.004366
-----------------------------------------------------------------------------------
total drift: 0.010861 0.008366 0.005921
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3275852360 eV
energy without entropy= -91.3428283067 energy(sigma->0) = -91.33266626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.233 2.983 0.005 4.221
2 1.235 2.973 0.005 4.214
3 1.238 2.968 0.005 4.212
4 1.234 2.981 0.005 4.220
5 0.672 0.956 0.306 1.934
6 0.671 0.956 0.309 1.936
7 0.674 0.959 0.307 1.939
8 0.673 0.956 0.307 1.936
9 0.152 0.001 0.000 0.152
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 0.153
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.157 0.001 0.000 0.159
16 0.153 0.001 0.000 0.153
17 0.153 0.001 0.000 0.153
18 0.156 0.001 0.000 0.158
--------------------------------------------------
tot 9.16 15.74 1.25 26.15
total amount of memory used by VASP MPI-rank0 218266. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1516. 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): 157.711
User time (sec): 156.963
System time (sec): 0.748
Elapsed time (sec): 157.867
Maximum memory used (kb): 895584.
Average memory used (kb): N/A
Minor page faults: 125285
Major page faults: 0
Voluntary context switches: 2629