./iterations/neb0_image07_iter8_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (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 2024.09.19 23:17:55
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 = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
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 N 08Apr2002
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 F 08Apr2002
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
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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.315 0.773 0.530- 4 1.56 6 1.57 5 1.59 3 1.91
2 0.333 0.338 0.538- 10 1.62 8 1.66 7 1.73 12 1.95
3 0.417 0.612 0.514- 9 1.35 11 1.71 1 1.91
4 0.318 0.856 0.398- 1 1.56
5 0.385 0.853 0.649- 1 1.59
6 0.170 0.731 0.573- 1 1.57
7 0.209 0.430 0.618- 2 1.73
8 0.314 0.204 0.633- 2 1.66
9 0.535 0.665 0.473- 3 1.35
10 0.271 0.305 0.393- 2 1.62
11 0.431 0.485 0.401- 3 1.71
12 0.527 0.320 0.528- 2 1.95
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)
0.314975960 0.773344630 0.530161690
0.332747350 0.338379850 0.538408010
0.416994520 0.612111800 0.514179200
0.318123070 0.856242460 0.397530580
0.384949530 0.853020700 0.648611390
0.169733030 0.730949570 0.572971550
0.209159950 0.430058240 0.618141530
0.313931460 0.203539900 0.632607930
0.534526140 0.665199920 0.473168080
0.271218600 0.305226460 0.392779040
0.431367490 0.484961020 0.400625190
0.526676640 0.319717230 0.528086550
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
----------------------------------------------------------------------------------------
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= 45
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 2395 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 = 2 1 9
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 = 627.1 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 = 28.09 14.00 19.00
Ionic Valenz
ZVAL = 4.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 76.0000 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 = 0.56E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867
Thomas-Fermi vector in A = 1.775662
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 7
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)
0.31497596 0.77334463 0.53016169
0.33274735 0.33837985 0.53840801
0.41699452 0.61211180 0.51417920
0.31812307 0.85624246 0.39753058
0.38494953 0.85302070 0.64861139
0.16973303 0.73094957 0.57297155
0.20915995 0.43005824 0.61814153
0.31393146 0.20353990 0.63260793
0.53452614 0.66519992 0.47316808
0.27121860 0.30522646 0.39277904
0.43136749 0.48496102 0.40062519
0.52667664 0.31971723 0.52808655
position of ions in cartesian coordinates (Angst):
3.14975960 7.73344630 5.30161690
3.32747350 3.38379850 5.38408010
4.16994520 6.12111800 5.14179200
3.18123070 8.56242460 3.97530580
3.84949530 8.53020700 6.48611390
1.69733030 7.30949570 5.72971550
2.09159950 4.30058240 6.18141530
3.13931460 2.03539900 6.32607930
5.34526140 6.65199920 4.73168080
2.71218600 3.05226460 3.92779040
4.31367490 4.84961020 4.00625190
5.26676640 3.19717230 5.28086550
--------------------------------------------------------------------------------------------------------
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 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. 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 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2277
Maximum index for augmentation-charges 4062 (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 : 904
total energy-change (2. order) : 0.7958549E+03 (-0.2569051E+04)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7186.73458216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34547349
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.02053754
eigenvalues EBANDS = -431.39446072
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.85491003 eV
energy without entropy = 795.87544756 energy(sigma->0) = 795.86175587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6886908E+03 (-0.6710423E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7186.73458216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34547349
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145752
eigenvalues EBANDS = -1120.10727654
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.16408925 eV
energy without entropy = 107.16263174 energy(sigma->0) = 107.16360342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1671808E+03 (-0.1664537E+03)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7186.73458216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34547349
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01416560
eigenvalues EBANDS = -1287.30080191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.01672804 eV
energy without entropy = -60.03089363 energy(sigma->0) = -60.02144990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 875
total energy-change (2. order) :-0.5301560E+01 (-0.5262653E+01)
number of electron 76.0000000 magnetization
augmentation part 76.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7186.73458216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34547349
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161120
eigenvalues EBANDS = -1292.59980708
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.31828760 eV
energy without entropy = -65.32989880 energy(sigma->0) = -65.32215800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.7537868E-01 (-0.7522349E-01)
number of electron 76.0000033 magnetization
augmentation part 12.0409192 magnetization
Broyden mixing:
rms(total) = 0.18271E+01 rms(broyden)= 0.18230E+01
rms(prec ) = 0.22003E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7186.73458216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.34547349
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1292.67517096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.39366627 eV
energy without entropy = -65.40526269 energy(sigma->0) = -65.39753174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5355187E+01 (-0.2236957E+01)
number of electron 76.0000029 magnetization
augmentation part 11.0707558 magnetization
Broyden mixing:
rms(total) = 0.10139E+01 rms(broyden)= 0.10124E+01
rms(prec ) = 0.10915E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
1.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7284.85911910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95811760
PAW double counting = 6295.95477497 -6310.59814982
entropy T*S EENTRO = 0.01159678
eigenvalues EBANDS = -1193.08335186
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03847934 eV
energy without entropy = -60.05007612 energy(sigma->0) = -60.04234494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.2532754E+00 (-0.2165056E+00)
number of electron 76.0000030 magnetization
augmentation part 11.1331926 magnetization
Broyden mixing:
rms(total) = 0.46197E+00 rms(broyden)= 0.46158E+00
rms(prec ) = 0.53811E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
0.8717 1.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7284.21904512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.09176266
PAW double counting = 7169.17769715 -7182.19718462
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1195.22768267
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.78520399 eV
energy without entropy = -59.79680052 energy(sigma->0) = -59.78906950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.8869668E-01 (-0.6889544E-01)
number of electron 76.0000030 magnetization
augmentation part 11.0830457 magnetization
Broyden mixing:
rms(total) = 0.25925E+00 rms(broyden)= 0.25860E+00
rms(prec ) = 0.30950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1799
1.8452 1.0853 0.6093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7289.71953984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51592471
PAW double counting = 7705.26067654 -7717.58867097
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1190.75414641
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69650731 eV
energy without entropy = -59.70810389 energy(sigma->0) = -59.70037284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4777318E-01 (-0.1999075E-01)
number of electron 76.0000031 magnetization
augmentation part 11.1021464 magnetization
Broyden mixing:
rms(total) = 0.71447E-01 rms(broyden)= 0.71023E-01
rms(prec ) = 0.10122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.3470 1.0933 1.0933 0.5876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7290.57316175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64956512
PAW double counting = 7984.61964936 -7996.44188555
entropy T*S EENTRO = 0.01159966
eigenvalues EBANDS = -1190.49215306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64873413 eV
energy without entropy = -59.66033379 energy(sigma->0) = -59.65260068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1588261E-03 (-0.3871385E-02)
number of electron 76.0000031 magnetization
augmentation part 11.0963104 magnetization
Broyden mixing:
rms(total) = 0.32062E-01 rms(broyden)= 0.32040E-01
rms(prec ) = 0.53165E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2774
2.4237 1.5447 0.9354 0.8911 0.5921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.41547640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79228464
PAW double counting = 8096.70592497 -8108.33604117
entropy T*S EENTRO = 0.01180547
eigenvalues EBANDS = -1188.98504255
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64889296 eV
energy without entropy = -59.66069842 energy(sigma->0) = -59.65282811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8090753E-04 (-0.6787822E-03)
number of electron 76.0000031 magnetization
augmentation part 11.0945278 magnetization
Broyden mixing:
rms(total) = 0.16753E-01 rms(broyden)= 0.16719E-01
rms(prec ) = 0.34348E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3270
2.5102 1.9537 0.5935 0.9747 0.9651 0.9651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.84403023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81787050
PAW double counting = 8072.26304694 -8083.87892718
entropy T*S EENTRO = 0.01209636
eigenvalues EBANDS = -1188.59668234
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64897386 eV
energy without entropy = -59.66107022 energy(sigma->0) = -59.65300598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1098011E-02 (-0.1758168E-03)
number of electron 76.0000031 magnetization
augmentation part 11.0951760 magnetization
Broyden mixing:
rms(total) = 0.73800E-02 rms(broyden)= 0.73732E-02
rms(prec ) = 0.22237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4041
2.7572 2.3786 1.2767 0.5931 0.9788 0.9221 0.9221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.75763381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.81762037
PAW double counting = 8050.00432004 -8061.61518695
entropy T*S EENTRO = 0.01267572
eigenvalues EBANDS = -1188.68951934
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65007188 eV
energy without entropy = -59.66274760 energy(sigma->0) = -59.65429712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2921381E-02 (-0.1992738E-03)
number of electron 76.0000031 magnetization
augmentation part 11.0955233 magnetization
Broyden mixing:
rms(total) = 0.84881E-02 rms(broyden)= 0.84798E-02
rms(prec ) = 0.14129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4911
3.3670 2.4495 1.7393 0.5935 0.9759 0.9759 0.9137 0.9137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.42444759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80596770
PAW double counting = 8030.95541545 -8042.57536788
entropy T*S EENTRO = 0.01348419
eigenvalues EBANDS = -1189.00569721
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65299326 eV
energy without entropy = -59.66647745 energy(sigma->0) = -59.65748799
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2591084E-02 (-0.1409363E-03)
number of electron 76.0000031 magnetization
augmentation part 11.0944274 magnetization
Broyden mixing:
rms(total) = 0.50968E-02 rms(broyden)= 0.50815E-02
rms(prec ) = 0.82204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5283
4.0279 2.4887 1.9937 1.0201 1.0201 0.5928 0.9813 0.8149 0.8149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.20957992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.80126495
PAW double counting = 8038.61133556 -8050.23552342
entropy T*S EENTRO = 0.01421575
eigenvalues EBANDS = -1189.21494935
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65558434 eV
energy without entropy = -59.66980009 energy(sigma->0) = -59.66032292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1437709E-02 (-0.2757511E-04)
number of electron 76.0000031 magnetization
augmentation part 11.0945628 magnetization
Broyden mixing:
rms(total) = 0.25112E-02 rms(broyden)= 0.25076E-02
rms(prec ) = 0.48754E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6182
4.6433 2.5769 2.2281 0.5932 1.1437 1.1437 0.9759 0.9759 0.9504 0.9504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7292.05351805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79501438
PAW double counting = 8044.73230607 -8056.35524399
entropy T*S EENTRO = 0.01446507
eigenvalues EBANDS = -1189.36769762
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65702205 eV
energy without entropy = -59.67148712 energy(sigma->0) = -59.66184374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1036186E-02 (-0.1073454E-04)
number of electron 76.0000031 magnetization
augmentation part 11.0947356 magnetization
Broyden mixing:
rms(total) = 0.14244E-02 rms(broyden)= 0.14229E-02
rms(prec ) = 0.28301E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7450
5.8511 2.8152 2.2651 1.8843 0.5931 0.9848 0.9848 0.9876 0.9876 0.9206
0.9206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.95156058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79063599
PAW double counting = 8048.80656573 -8060.42839657
entropy T*S EENTRO = 0.01455608
eigenvalues EBANDS = -1189.46751096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65805824 eV
energy without entropy = -59.67261431 energy(sigma->0) = -59.66291026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.6062107E-03 (-0.4032701E-05)
number of electron 76.0000031 magnetization
augmentation part 11.0949458 magnetization
Broyden mixing:
rms(total) = 0.10729E-02 rms(broyden)= 0.10726E-02
rms(prec ) = 0.16595E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8186
6.6735 3.0524 2.4262 2.0106 0.5931 1.1089 1.1089 1.0987 0.9872 0.9872
0.8880 0.8880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.90519893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78836465
PAW double counting = 8048.80069297 -8060.42267824
entropy T*S EENTRO = 0.01453510
eigenvalues EBANDS = -1189.51203208
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65866445 eV
energy without entropy = -59.67319955 energy(sigma->0) = -59.66350948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.2443177E-03 (-0.1838604E-05)
number of electron 76.0000031 magnetization
augmentation part 11.0947954 magnetization
Broyden mixing:
rms(total) = 0.60573E-03 rms(broyden)= 0.60513E-03
rms(prec ) = 0.89496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8823
7.1374 3.3262 2.5780 1.9628 1.9628 0.5931 1.0361 1.0361 1.1082 0.9485
0.9485 0.9164 0.9164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.91020975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78947841
PAW double counting = 8048.30866595 -8059.93122445
entropy T*S EENTRO = 0.01452578
eigenvalues EBANDS = -1189.50779680
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65890876 eV
energy without entropy = -59.67343455 energy(sigma->0) = -59.66375069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.1253233E-03 (-0.8857983E-06)
number of electron 76.0000031 magnetization
augmentation part 11.0948030 magnetization
Broyden mixing:
rms(total) = 0.20955E-03 rms(broyden)= 0.20912E-03
rms(prec ) = 0.33792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9198
7.6236 3.8298 2.6701 2.2907 1.8361 0.5931 1.0782 1.0782 0.9896 0.9896
1.0151 1.0151 0.9342 0.9342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.90496975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78970405
PAW double counting = 8047.30979215 -8058.93225050
entropy T*S EENTRO = 0.01448329
eigenvalues EBANDS = -1189.51344542
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65903409 eV
energy without entropy = -59.67351738 energy(sigma->0) = -59.66386185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 592
total energy-change (2. order) :-0.2974227E-04 (-0.2741568E-06)
number of electron 76.0000031 magnetization
augmentation part 11.0948139 magnetization
Broyden mixing:
rms(total) = 0.15343E-03 rms(broyden)= 0.15324E-03
rms(prec ) = 0.21535E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9801
7.9733 4.4203 2.8128 2.4190 1.7746 1.7746 0.5931 1.0741 1.0741 1.0482
1.0482 0.9470 0.9470 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.90087413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78953487
PAW double counting = 8047.03955556 -8058.66198824
entropy T*S EENTRO = 0.01447003
eigenvalues EBANDS = -1189.51741401
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65906383 eV
energy without entropy = -59.67353386 energy(sigma->0) = -59.66388717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 537
total energy-change (2. order) :-0.1710039E-04 (-0.9867736E-07)
number of electron 76.0000031 magnetization
augmentation part 11.0948206 magnetization
Broyden mixing:
rms(total) = 0.85958E-04 rms(broyden)= 0.85903E-04
rms(prec ) = 0.11911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9573
8.0879 4.5698 2.8038 2.3901 2.0574 1.5461 0.5931 1.1420 1.1420 1.1501
1.0424 1.0424 0.9626 0.9626 0.9127 0.9127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.89810386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78943519
PAW double counting = 8047.07090977 -8058.69326369
entropy T*S EENTRO = 0.01447039
eigenvalues EBANDS = -1189.52018081
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65908093 eV
energy without entropy = -59.67355132 energy(sigma->0) = -59.66390439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.5945770E-05 (-0.3111828E-07)
number of electron 76.0000031 magnetization
augmentation part 11.0948206 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1666.84514830
-Hartree energ DENC = -7291.89774929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.78948710
PAW double counting = 8047.18690002 -8058.80924894
entropy T*S EENTRO = 0.01447325
eigenvalues EBANDS = -1189.52060110
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65908688 eV
energy without entropy = -59.67356013 energy(sigma->0) = -59.66391129
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.9087 2 -96.4582 3 -77.7477 4 -86.7007 5 -86.7033
6 -86.6204 7 -85.1593 8 -84.7851 9 -87.9812 10 -85.2827
11 -86.1532 12 -83.5705
E-fermi : -6.9891 XC(G=0): -2.2020 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1178 2.00000
2 -31.3169 2.00000
3 -30.6817 2.00000
4 -30.6050 2.00000
5 -29.6674 2.00000
6 -29.1725 2.00000
7 -28.9017 2.00000
8 -28.5528 2.00000
9 -26.8310 2.00000
10 -20.7518 2.00000
11 -15.2864 2.00000
12 -14.0670 2.00000
13 -13.8787 2.00000
14 -13.5974 2.00000
15 -13.0618 2.00000
16 -12.8668 2.00000
17 -12.6692 2.00000
18 -11.7191 2.00000
19 -11.5842 2.00000
20 -11.4974 2.00000
21 -11.4807 2.00000
22 -11.3069 2.00000
23 -11.1149 2.00000
24 -10.9982 2.00000
25 -10.9332 2.00000
26 -10.6274 2.00000
27 -10.4674 2.00000
28 -10.1868 2.00000
29 -10.0042 2.00000
30 -9.8807 2.00000
31 -9.5780 2.00000
32 -9.3104 2.00000
33 -9.0886 2.00000
34 -8.8095 2.00000
35 -8.6632 2.00000
36 -7.8733 2.00000
37 -7.4200 2.00940
38 -7.1524 1.98829
39 -5.6481 -0.00000
40 -2.7518 -0.00000
41 -1.2174 0.00000
42 -0.9892 0.00000
43 0.6654 0.00000
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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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27.887 38.927 -0.001 0.005 0.007 -0.003 0.009 0.013
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0.005 0.007 0.001 0.001 4.398 0.002 0.001 8.208
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0.009 0.013 0.002 0.001 8.208 0.004 0.002 15.328
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 20.07864 20.07864 20.07864
Ewald -226.54850 3110.98006 -1217.59119 141.44566 -59.94658 -382.90885
Hartree 1659.20405 4829.15944 803.52815 58.25194 -37.98515 -274.31727
E(xc) -405.90607 -406.10312 -406.62496 0.21789 -0.09976 -0.37841
Local -2507.48318 -9038.72801 -679.00627 -181.59637 109.93029 641.08528
n-local -306.50349 -309.35604 -304.33408 1.30001 4.51304 -1.81791
augment 148.80827 152.33255 150.83538 -1.57468 -1.88424 2.55252
Kinetic 1596.76608 1626.53401 1616.80664 -13.59223 -17.90064 20.29122
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.5841934 -15.1024696 -16.3076824 4.4522223 -3.3730304 4.5065892
in kB -34.5817054 -24.1968344 -26.1277990 7.1332497 -5.4041929 7.2203551
external PRESSURE = -28.3021129 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
-----------------------------------------------------------------------------------------------
0.231E+02 -.159E+02 -.411E+01 -.256E+02 0.179E+02 0.307E+01 0.229E+01 -.257E+01 0.874E+00 0.733E-04 -.312E-04 -.361E-04
-.240E+02 0.107E+02 -.542E+02 0.179E+02 -.199E+02 0.530E+02 0.740E+01 0.737E+01 0.175E+01 0.125E-04 0.128E-03 -.248E-04
0.703E+02 0.896E+01 -.123E+03 -.836E+02 -.273E+02 0.150E+03 0.138E+02 0.173E+02 -.272E+02 -.418E-03 -.274E-03 0.109E-03
0.519E+02 -.195E+03 0.332E+03 -.509E+02 0.224E+03 -.377E+03 -.960E+00 -.281E+02 0.445E+02 0.270E-03 0.976E-05 -.910E-04
-.128E+03 -.173E+03 -.315E+03 0.150E+03 0.199E+03 0.352E+03 -.218E+02 -.273E+02 -.384E+02 -.390E-04 -.263E-04 -.507E-04
0.381E+03 -.204E+02 -.105E+03 -.430E+03 0.607E+01 0.120E+03 0.485E+02 0.143E+02 -.146E+02 0.576E-03 -.247E-03 -.557E-05
0.291E+03 -.419E+02 -.227E+03 -.320E+03 0.590E+02 0.245E+03 0.315E+02 -.178E+02 -.196E+02 0.162E-03 0.246E-03 -.731E-04
0.564E+02 0.225E+03 -.248E+03 -.609E+02 -.260E+03 0.273E+03 0.485E+01 0.359E+02 -.255E+02 0.112E-03 -.548E-04 0.183E-03
-.482E+03 -.177E+03 0.944E+02 0.531E+03 0.193E+03 -.111E+03 -.480E+02 -.154E+02 0.171E+02 0.142E-03 0.117E-03 -.223E-03
0.210E+03 0.159E+03 0.341E+03 -.227E+03 -.168E+03 -.383E+03 0.178E+02 0.950E+01 0.432E+02 0.175E-03 0.219E-03 -.135E-03
-.103E+03 0.575E+02 0.367E+03 0.112E+03 -.671E+02 -.384E+03 -.114E+02 0.117E+02 0.173E+02 -.555E-04 0.852E-04 -.114E-03
-.361E+03 0.154E+03 -.606E+02 0.387E+03 -.157E+03 0.586E+02 -.298E+02 0.354E+01 0.288E+01 0.477E-04 0.158E-03 -.154E-03
-----------------------------------------------------------------------------------------------
-.142E+02 -.834E+01 -.227E+01 -.568E-13 -.568E-13 -.355E-13 0.142E+02 0.834E+01 0.228E+01 0.106E-02 0.329E-03 -.615E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14976 7.73345 5.30162 -0.200678 -0.558819 -0.159869
3.32747 3.38380 5.38408 1.303588 -1.767650 0.464481
4.16995 6.12112 5.14179 0.515879 -1.003334 -0.128672
3.18123 8.56242 3.97531 0.017128 0.208851 -0.330071
3.84950 8.53021 6.48611 -0.024976 -0.621845 -0.460417
1.69733 7.30950 5.72972 0.011974 -0.045101 -0.049910
2.09160 4.30058 6.18142 2.863532 -0.714732 -1.539671
3.13931 2.03540 6.32608 0.318594 1.266257 -0.928489
5.34526 6.65200 4.73168 1.195280 0.978378 0.342416
2.71219 3.05226 3.92779 0.195898 -0.104194 0.908217
4.31367 4.84961 4.00625 -2.135748 2.114659 0.999501
5.26677 3.19717 5.28087 -4.060470 0.247530 0.882483
-----------------------------------------------------------------------------------
total drift: 0.019392 0.000098 0.010259
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6590868755 eV
energy without entropy= -59.6735601283 energy(sigma->0) = -59.66391129
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.629 0.920 0.479 2.028
2 0.586 0.737 0.340 1.663
3 1.072 1.789 0.032 2.893
4 1.478 3.746 0.007 5.230
5 1.479 3.731 0.006 5.216
6 1.478 3.742 0.007 5.227
7 1.480 3.690 0.004 5.174
8 1.476 3.723 0.005 5.204
9 1.496 3.653 0.016 5.164
10 1.477 3.734 0.006 5.217
11 1.505 3.587 0.004 5.096
12 1.483 3.649 0.002 5.134
--------------------------------------------------
tot 15.64 36.70 0.91 53.25
total amount of memory used by VASP MPI-rank0 241668. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1620. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 185.339
User time (sec): 184.475
System time (sec): 0.864
Elapsed time (sec): 185.534
Maximum memory used (kb): 915440.
Average memory used (kb): N/A
Minor page faults: 159542
Major page faults: 0
Voluntary context switches: 2754