iterations/neb0_image08_iter61_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 23:19:22
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 0.472 0.216 0.488- 5 1.65 6 1.65
2 0.556 0.459 0.402- 8 1.64 6 1.64
3 0.332 0.355 0.674- 7 1.64 5 1.65
4 0.366 0.587 0.544- 8 1.64 7 1.64
5 0.334 0.221 0.578- 9 1.49 10 1.49 1 1.65 3 1.65
6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65
7 0.298 0.516 0.675- 14 1.48 13 1.48 4 1.64 3 1.64
8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.64
9 0.332 0.102 0.667- 5 1.49
10 0.217 0.224 0.486- 5 1.49
11 0.663 0.243 0.324- 6 1.48
12 0.697 0.318 0.558- 6 1.49
13 0.151 0.538 0.666- 7 1.48
14 0.355 0.574 0.799- 7 1.48
15 0.333 0.836 0.416- 18 0.74
16 0.475 0.683 0.332- 8 1.48
17 0.606 0.671 0.540- 8 1.49
18 0.319 0.818 0.487- 15 0.74
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)
0.471724450 0.215682160 0.487714540
0.556046500 0.458529100 0.401770900
0.331737100 0.355088840 0.673961400
0.366351910 0.587404520 0.543645580
0.334245010 0.221116440 0.578025640
0.601722820 0.306668790 0.443673420
0.297677510 0.515955130 0.674835170
0.502973120 0.604565170 0.454130290
0.332095430 0.102491370 0.667441150
0.216899450 0.224315210 0.485706180
0.662529200 0.242918030 0.324367560
0.696868490 0.318478800 0.557761790
0.151078420 0.537654060 0.665551770
0.354758280 0.573910560 0.799017230
0.333103280 0.835779730 0.415632090
0.475186740 0.683022050 0.331562200
0.605636430 0.670563530 0.539592920
0.319451980 0.818374480 0.486668170
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)
0.47172445 0.21568216 0.48771454
0.55604650 0.45852910 0.40177090
0.33173710 0.35508884 0.67396140
0.36635191 0.58740452 0.54364558
0.33424501 0.22111644 0.57802564
0.60172282 0.30666879 0.44367342
0.29767751 0.51595513 0.67483517
0.50297312 0.60456517 0.45413029
0.33209543 0.10249137 0.66744115
0.21689945 0.22431521 0.48570618
0.66252920 0.24291803 0.32436756
0.69686849 0.31847880 0.55776179
0.15107842 0.53765406 0.66555177
0.35475828 0.57391056 0.79901723
0.33310328 0.83577973 0.41563209
0.47518674 0.68302205 0.33156220
0.60563643 0.67056353 0.53959292
0.31945198 0.81837448 0.48666817
position of ions in cartesian coordinates (Angst):
4.71724450 2.15682160 4.87714540
5.56046500 4.58529100 4.01770900
3.31737100 3.55088840 6.73961400
3.66351910 5.87404520 5.43645580
3.34245010 2.21116440 5.78025640
6.01722820 3.06668790 4.43673420
2.97677510 5.15955130 6.74835170
5.02973120 6.04565170 4.54130290
3.32095430 1.02491370 6.67441150
2.16899450 2.24315210 4.85706180
6.62529200 2.42918030 3.24367560
6.96868490 3.18478800 5.57761790
1.51078420 5.37654060 6.65551770
3.54758280 5.73910560 7.99017230
3.33103280 8.35779730 4.15632090
4.75186740 6.83022050 3.31562200
6.05636430 6.70563530 5.39592920
3.19451980 8.18374480 4.86668170
--------------------------------------------------------------------------------------------------------
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 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. 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 1341
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) : 0.3763273E+03 (-0.1428218E+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 = 1102.51215561
-Hartree energ DENC = -2893.02888382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24198986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00603252
eigenvalues EBANDS = -266.12885924
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.32725292 eV
energy without entropy = 376.32122040 energy(sigma->0) = 376.32524208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3725126E+03 (-0.3588265E+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 = 1102.51215561
-Hartree energ DENC = -2893.02888382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24198986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00514467
eigenvalues EBANDS = -638.64059571
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3.81462860 eV
energy without entropy = 3.80948393 energy(sigma->0) = 3.81291371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.1005919E+03 (-0.1002620E+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 = 1102.51215561
-Hartree energ DENC = -2893.02888382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24198986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01527585
eigenvalues EBANDS = -739.24265715
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.77730165 eV
energy without entropy = -96.79257750 energy(sigma->0) = -96.78239360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) :-0.4341756E+01 (-0.4331910E+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 = 1102.51215561
-Hartree energ DENC = -2893.02888382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24198986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.02017448
eigenvalues EBANDS = -743.58931225
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.11905812 eV
energy without entropy = -101.13923261 energy(sigma->0) = -101.12578295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.8492012E-01 (-0.8488311E-01)
number of electron 49.9999880 magnetization
augmentation part 2.6973800 magnetization
Broyden mixing:
rms(total) = 0.22721E+01 rms(broyden)= 0.22712E+01
rms(prec ) = 0.27744E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -2893.02888382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.24198986
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01976023
eigenvalues EBANDS = -743.67381811
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.20397824 eV
energy without entropy = -101.22373847 energy(sigma->0) = -101.21056498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 701
total energy-change (2. order) : 0.8633250E+01 (-0.3082591E+01)
number of electron 49.9999896 magnetization
augmentation part 2.1294591 magnetization
Broyden mixing:
rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.13244E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1922
1.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -2994.91807107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04348034
PAW double counting = 3159.92029497 -3098.30881212
entropy T*S EENTRO = 0.01798138
eigenvalues EBANDS = -638.47290805
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.57072775 eV
energy without entropy = -92.58870913 energy(sigma->0) = -92.57672155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8739760E+00 (-0.1682697E+00)
number of electron 49.9999897 magnetization
augmentation part 2.0434265 magnetization
Broyden mixing:
rms(total) = 0.48105E+00 rms(broyden)= 0.48098E+00
rms(prec ) = 0.58582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2780
1.1104 1.4456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3021.56794961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.21624801
PAW double counting = 4884.43628626 -4822.95071480
entropy T*S EENTRO = 0.01575392
eigenvalues EBANDS = -612.99368230
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.69675172 eV
energy without entropy = -91.71250563 energy(sigma->0) = -91.70200302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.3808470E+00 (-0.5593384E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0625715 magnetization
Broyden mixing:
rms(total) = 0.16272E+00 rms(broyden)= 0.16271E+00
rms(prec ) = 0.22276E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4704
2.1895 1.1109 1.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3037.46475677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51977251
PAW double counting = 5657.70924373 -5596.23508870
entropy T*S EENTRO = 0.01437056
eigenvalues EBANDS = -598.00675287
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.31590474 eV
energy without entropy = -91.33027530 energy(sigma->0) = -91.32069493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.8401433E-01 (-0.1294050E-01)
number of electron 49.9999897 magnetization
augmentation part 2.0646962 magnetization
Broyden mixing:
rms(total) = 0.42733E-01 rms(broyden)= 0.42710E-01
rms(prec ) = 0.87006E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
2.4728 1.0957 1.0957 1.7247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3053.35336129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51573682
PAW double counting = 5959.55359534 -5898.13297146
entropy T*S EENTRO = 0.01429218
eigenvalues EBANDS = -582.97648881
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23189041 eV
energy without entropy = -91.24618259 energy(sigma->0) = -91.23665447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.9631343E-02 (-0.4817316E-02)
number of electron 49.9999898 magnetization
augmentation part 2.0537888 magnetization
Broyden mixing:
rms(total) = 0.31134E-01 rms(broyden)= 0.31121E-01
rms(prec ) = 0.54136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6571
2.5107 2.5107 0.9478 1.1582 1.1582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3063.81226658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92482305
PAW double counting = 5973.99794827 -5912.59279476
entropy T*S EENTRO = 0.01457924
eigenvalues EBANDS = -572.90185508
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22225907 eV
energy without entropy = -91.23683830 energy(sigma->0) = -91.22711881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 616
total energy-change (2. order) :-0.4972591E-02 (-0.1535383E-02)
number of electron 49.9999897 magnetization
augmentation part 2.0620460 magnetization
Broyden mixing:
rms(total) = 0.16919E-01 rms(broyden)= 0.16910E-01
rms(prec ) = 0.31338E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6893
2.8464 2.0315 2.0315 0.9375 1.1445 1.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3064.89433801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80760300
PAW double counting = 5878.86026275 -5817.40391165
entropy T*S EENTRO = 0.01451777
eigenvalues EBANDS = -571.75867232
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.22723166 eV
energy without entropy = -91.24174942 energy(sigma->0) = -91.23207091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.2814908E-02 (-0.3300793E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0627022 magnetization
Broyden mixing:
rms(total) = 0.13564E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.21262E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8184
3.7787 2.6193 1.9778 0.9606 1.0794 1.1566 1.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3067.91299581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91066195
PAW double counting = 5903.48482050 -5842.02584383
entropy T*S EENTRO = 0.01447709
eigenvalues EBANDS = -568.84847327
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23004656 eV
energy without entropy = -91.24452365 energy(sigma->0) = -91.23487226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 709
total energy-change (2. order) :-0.4065128E-02 (-0.2806235E-03)
number of electron 49.9999897 magnetization
augmentation part 2.0582320 magnetization
Broyden mixing:
rms(total) = 0.54387E-02 rms(broyden)= 0.54310E-02
rms(prec ) = 0.94014E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8552
4.4840 2.5655 2.1864 1.3789 1.1381 1.1381 0.9752 0.9752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3069.71712004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94027835
PAW double counting = 5911.11045660 -5849.65708934
entropy T*S EENTRO = 0.01454469
eigenvalues EBANDS = -567.07248876
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23411169 eV
energy without entropy = -91.24865638 energy(sigma->0) = -91.23895992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2869361E-02 (-0.4751588E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0583968 magnetization
Broyden mixing:
rms(total) = 0.40609E-02 rms(broyden)= 0.40601E-02
rms(prec ) = 0.61557E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0001
5.8493 2.7303 2.4740 1.6916 0.9164 1.0723 1.0723 1.0971 1.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.22339038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94609664
PAW double counting = 5916.09042323 -5854.63665330
entropy T*S EENTRO = 0.01457028
eigenvalues EBANDS = -566.57533433
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23698105 eV
energy without entropy = -91.25155133 energy(sigma->0) = -91.24183781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 645
total energy-change (2. order) :-0.2265497E-02 (-0.2148983E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0585537 magnetization
Broyden mixing:
rms(total) = 0.28850E-02 rms(broyden)= 0.28848E-02
rms(prec ) = 0.40282E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0258
6.4139 2.8038 2.3818 2.1180 1.1565 1.1565 0.9489 1.0017 1.1384 1.1384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.42537837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94647336
PAW double counting = 5915.03817699 -5853.58567874
entropy T*S EENTRO = 0.01456658
eigenvalues EBANDS = -566.37471317
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.23924655 eV
energy without entropy = -91.25381313 energy(sigma->0) = -91.24410208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 666
total energy-change (2. order) :-0.1063630E-02 (-0.3153684E-04)
number of electron 49.9999897 magnetization
augmentation part 2.0599809 magnetization
Broyden mixing:
rms(total) = 0.24507E-02 rms(broyden)= 0.24489E-02
rms(prec ) = 0.31489E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0382
6.9086 3.2222 2.5543 2.0295 1.1437 1.1437 1.2374 0.9322 0.9322 1.1580
1.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.16647675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92827168
PAW double counting = 5906.05952961 -5844.60362660
entropy T*S EENTRO = 0.01454369
eigenvalues EBANDS = -566.61985860
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24031018 eV
energy without entropy = -91.25485387 energy(sigma->0) = -91.24515808
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2633519E-03 (-0.3792651E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0596643 magnetization
Broyden mixing:
rms(total) = 0.13708E-02 rms(broyden)= 0.13706E-02
rms(prec ) = 0.17354E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1055
7.3173 3.8484 2.6661 2.3094 1.7960 1.1911 1.1911 1.1053 1.1053 0.9113
0.9123 0.9123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.22799238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93186835
PAW double counting = 5908.74245915 -5847.28776186
entropy T*S EENTRO = 0.01456143
eigenvalues EBANDS = -566.56101502
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24057353 eV
energy without entropy = -91.25513496 energy(sigma->0) = -91.24542734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 628
total energy-change (2. order) :-0.2226904E-03 (-0.4920914E-05)
number of electron 49.9999897 magnetization
augmentation part 2.0592792 magnetization
Broyden mixing:
rms(total) = 0.63670E-03 rms(broyden)= 0.63612E-03
rms(prec ) = 0.81716E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0428
7.4363 4.1529 2.6152 2.4155 1.8119 1.1163 1.1163 1.0394 1.0394 0.9277
0.9277 0.9786 0.9786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.21574459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93196356
PAW double counting = 5909.68150530 -5848.22704498
entropy T*S EENTRO = 0.01456557
eigenvalues EBANDS = -566.57334790
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24079622 eV
energy without entropy = -91.25536179 energy(sigma->0) = -91.24565141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.2748173E-04 (-0.4420834E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0592904 magnetization
Broyden mixing:
rms(total) = 0.30836E-03 rms(broyden)= 0.30820E-03
rms(prec ) = 0.40882E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0473
7.6546 4.2569 2.6381 2.4422 1.8849 1.2443 1.2443 1.1577 1.1577 1.0275
0.9877 0.9877 0.9889 0.9889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.20289691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93133491
PAW double counting = 5909.55356612 -5848.09911397
entropy T*S EENTRO = 0.01455662
eigenvalues EBANDS = -566.58557727
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24082370 eV
energy without entropy = -91.25538032 energy(sigma->0) = -91.24567591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 392
total energy-change (2. order) :-0.4219219E-04 (-0.9429926E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0592804 magnetization
Broyden mixing:
rms(total) = 0.44405E-03 rms(broyden)= 0.44382E-03
rms(prec ) = 0.56731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0606
7.8310 4.7595 2.7585 2.6659 1.8874 1.8874 1.1135 1.1135 1.1008 1.1008
0.9216 0.9216 0.9007 0.9732 0.9732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.20459752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93162929
PAW double counting = 5909.94396982 -5848.48962610
entropy T*S EENTRO = 0.01455332
eigenvalues EBANDS = -566.58410151
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24086590 eV
energy without entropy = -91.25541921 energy(sigma->0) = -91.24571700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 469
total energy-change (2. order) :-0.1257093E-04 (-0.1812372E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0592756 magnetization
Broyden mixing:
rms(total) = 0.29932E-03 rms(broyden)= 0.29931E-03
rms(prec ) = 0.37673E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0256
7.9425 4.8730 2.8773 2.5709 2.0012 2.0012 1.0554 1.0554 1.1328 1.1328
1.0736 1.0736 0.9346 0.9346 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.20755121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93177650
PAW double counting = 5910.32377344 -5848.86950302
entropy T*S EENTRO = 0.01455761
eigenvalues EBANDS = -566.58123859
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24087847 eV
energy without entropy = -91.25543608 energy(sigma->0) = -91.24573101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 493
total energy-change (2. order) :-0.3258483E-05 (-0.2856749E-06)
number of electron 49.9999897 magnetization
augmentation part 2.0592756 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1102.51215561
-Hartree energ DENC = -3070.21458792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93219406
PAW double counting = 5910.54312772 -5849.08894823
entropy T*S EENTRO = 0.01456092
eigenvalues EBANDS = -566.57453507
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.24088173 eV
energy without entropy = -91.25544265 energy(sigma->0) = -91.24573537
--------------------------------------------------------------------------------------------------------
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 -79.6816 2 -79.6866 3 -79.7409 4 -79.7169 5 -93.1539
6 -93.1165 7 -93.1765 8 -93.1053 9 -39.6848 10 -39.6554
11 -39.7030 12 -39.6441 13 -39.7497 14 -39.7484 15 -40.3838
16 -39.6597 17 -39.6478 18 -40.4067
E-fermi : -5.7364 XC(G=0): -2.5806 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3347 2.00000
2 -23.8017 2.00000
3 -23.7929 2.00000
4 -23.2425 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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-16.759 20.564 0.058 0.029 -0.005 -0.073 -0.036 0.006
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-0.022 0.029 0.011 -10.252 0.062 -0.015 12.664 -0.083
0.004 -0.005 -0.037 0.062 -10.342 0.050 -0.083 12.785
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total augmentation occupancy for first ion, spin component: 1
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-0.005 -0.002 0.051 -0.084 0.407 0.014 -0.024 0.076
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 64.90657 1263.79063 -226.18719 -78.80329 -45.11909 -721.85807
Hartree 779.54928 1713.22986 577.42039 -58.47565 -35.48919 -469.33394
E(xc) -204.74107 -204.11945 -204.79680 -0.09068 -0.06129 -0.61399
Local -1425.48032 -3538.10076 -935.20532 136.14913 78.80681 1167.55187
n-local 15.22400 14.59265 15.09050 0.14527 0.45669 0.37991
augment 7.61228 6.97048 7.81190 0.02666 -0.01984 0.78558
Kinetic 752.81000 734.54138 755.35074 0.45373 1.06865 23.00989
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5861928 -1.5621528 -2.9827146 -0.5948313 -0.3572540 -0.0787445
in kB -4.1435394 -2.5028459 -4.7788377 -0.9530253 -0.5723843 -0.1261627
external PRESSURE = -3.8084077 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
-----------------------------------------------------------------------------------------------
-.358E+02 0.195E+03 0.661E+02 0.373E+02 -.213E+03 -.752E+02 -.146E+01 0.186E+02 0.922E+01 0.715E-04 -.450E-03 -.133E-03
-.117E+03 -.422E+02 0.170E+03 0.118E+03 0.434E+02 -.189E+03 -.139E+01 -.123E+01 0.190E+02 0.239E-04 0.870E-04 -.260E-03
0.657E+02 0.626E+02 -.192E+03 -.595E+02 -.681E+02 0.211E+03 -.621E+01 0.554E+01 -.184E+02 -.119E-04 0.364E-05 0.210E-03
0.983E+02 -.153E+03 0.126E+02 -.112E+03 0.163E+03 -.206E+02 0.133E+02 -.104E+02 0.806E+01 -.610E-04 0.200E-03 -.208E-04
0.118E+03 0.140E+03 -.169E+02 -.120E+03 -.142E+03 0.169E+02 0.261E+01 0.213E+01 0.477E-01 0.556E-03 0.554E-04 -.221E-03
-.171E+03 0.760E+02 0.392E+02 0.174E+03 -.765E+02 -.390E+02 -.335E+01 0.452E+00 -.137E+00 -.583E-03 -.249E-03 0.747E-04
0.110E+03 -.848E+02 -.138E+03 -.112E+03 0.863E+02 0.140E+03 0.166E+01 -.153E+01 -.220E+01 0.271E-03 0.744E-04 -.331E-03
-.809E+02 -.153E+03 0.566E+02 0.829E+02 0.155E+03 -.574E+02 -.193E+01 -.271E+01 0.719E+00 -.421E-03 -.166E-03 0.201E-03
0.105E+02 0.412E+02 -.301E+02 -.106E+02 -.437E+02 0.320E+02 0.411E-01 0.256E+01 -.193E+01 -.389E-06 -.467E-04 0.161E-04
0.462E+02 0.149E+02 0.263E+02 -.486E+02 -.149E+02 -.283E+02 0.246E+01 -.579E-01 0.195E+01 -.652E-05 -.354E-05 -.375E-05
-.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.138E+01 0.261E+01 0.229E-05 -.389E-04 -.436E-04
-.459E+02 0.627E+01 -.293E+02 0.479E+02 -.611E+01 0.317E+02 -.201E+01 -.266E+00 -.240E+01 0.138E-04 -.538E-05 0.339E-04
0.516E+02 -.139E+02 -.106E+02 -.548E+02 0.144E+02 0.104E+02 0.316E+01 -.472E+00 0.205E+00 -.217E-04 -.118E-04 0.353E-04
-.592E+01 -.238E+02 -.490E+02 0.717E+01 0.250E+02 0.517E+02 -.123E+01 -.125E+01 -.268E+01 0.161E-04 0.206E-04 0.417E-04
0.752E+01 -.194E+02 0.308E+02 -.662E+01 0.208E+02 -.360E+02 -.921E+00 -.119E+01 0.494E+01 0.383E-04 0.154E-04 0.446E-04
-.340E+00 -.319E+02 0.436E+02 -.288E+00 0.336E+02 -.463E+02 0.586E+00 -.170E+01 0.269E+01 0.469E-05 0.412E-04 -.248E-04
-.401E+02 -.323E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.141E+01 -.180E+01 -.235E-04 0.207E-04 0.141E-04
0.169E+02 -.159E+02 -.135E+02 -.181E+02 0.147E+02 0.186E+02 0.982E+00 0.124E+01 -.493E+01 0.483E-04 0.985E-05 0.823E-05
-----------------------------------------------------------------------------------------------
-.282E+01 -.971E+01 -.149E+02 -.249E-13 0.160E-13 0.533E-13 0.283E+01 0.972E+01 0.149E+02 -.833E-04 -.442E-03 -.358E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.71724 2.15682 4.87715 0.023196 0.068957 0.048661
5.56047 4.58529 4.01771 0.031081 -0.036511 -0.042357
3.31737 3.55089 6.73961 -0.026339 -0.050014 0.057871
3.66352 5.87405 5.43646 -0.084289 -0.057574 0.032435
3.34245 2.21116 5.78026 -0.029091 -0.055423 -0.003630
6.01723 3.06669 4.43673 -0.011569 -0.040925 0.021384
2.97678 5.15955 6.74835 0.066569 -0.009244 -0.128224
5.02973 6.04565 4.54130 0.110753 0.042926 -0.077194
3.32095 1.02491 6.67441 0.000552 0.002630 -0.025496
2.16899 2.24315 4.85706 0.052115 -0.018455 0.029792
6.62529 2.42918 3.24368 0.013053 -0.028243 0.013470
6.96868 3.18479 5.57762 0.021343 -0.102047 0.021011
1.51078 5.37654 6.65552 -0.038694 -0.003085 -0.002774
3.54758 5.73911 7.99017 0.013442 -0.014653 0.049882
3.33103 8.35780 4.15632 -0.025420 0.235796 -0.198667
4.75187 6.83022 3.31562 -0.042723 -0.021347 0.020641
6.05636 6.70564 5.39593 0.060139 -0.023268 -0.009943
3.19452 8.18374 4.86668 -0.134118 0.110479 0.193138
-----------------------------------------------------------------------------------
total drift: 0.011837 0.003064 0.018298
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.2408817262 eV
energy without entropy= -91.2554426465 energy(sigma->0) = -91.24573537
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.237 2.969 0.005 4.212
2 1.236 2.977 0.005 4.218
3 1.237 2.971 0.005 4.213
4 1.236 2.977 0.005 4.218
5 0.673 0.954 0.302 1.929
6 0.673 0.958 0.306 1.937
7 0.674 0.958 0.306 1.938
8 0.674 0.960 0.308 1.942
9 0.152 0.001 0.000 0.153
10 0.152 0.001 0.000 0.152
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 0.159 0.001 0.000 0.160
16 0.153 0.001 0.000 0.154
17 0.152 0.001 0.000 0.153
18 0.159 0.001 0.000 0.160
--------------------------------------------------
tot 9.17 15.73 1.24 26.15
total amount of memory used by VASP MPI-rank0 218263. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1513. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 158.778
User time (sec): 157.990
System time (sec): 0.788
Elapsed time (sec): 158.910
Maximum memory used (kb): 890728.
Average memory used (kb): N/A
Minor page faults: 151949
Major page faults: 0
Voluntary context switches: 2297