./iterations/neb0_image02_iter18_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 23:52:26
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 0.306 0.749 0.542- 6 1.59 5 1.59 4 1.59 3 1.77
2 0.297 0.419 0.539- 10 1.58 7 1.59 8 1.62 3 1.74
3 0.360 0.581 0.528- 9 1.47 2 1.74 1 1.77
4 0.316 0.836 0.409- 1 1.59
5 0.384 0.836 0.649- 1 1.59
6 0.153 0.744 0.584- 1 1.59
7 0.157 0.446 0.610- 2 1.59
8 0.360 0.302 0.630- 2 1.62
9 0.495 0.610 0.479- 3 1.47
10 0.268 0.345 0.402- 2 1.58
11 0.513 0.371 0.392- 12 1.43
12 0.617 0.333 0.483- 11 1.43
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)
0.305583990 0.748610190 0.541919750
0.296864810 0.419073820 0.538691250
0.359692780 0.581140550 0.527758590
0.315779700 0.836179400 0.409208580
0.384066880 0.835982840 0.649445540
0.152842960 0.744147110 0.584349880
0.156970830 0.446396930 0.609789270
0.360331410 0.301625860 0.629788670
0.494851950 0.610435370 0.479271480
0.268102840 0.345404180 0.402045590
0.512555230 0.370972470 0.392459110
0.616760340 0.332783090 0.482543010
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)
0.30558399 0.74861019 0.54191975
0.29686481 0.41907382 0.53869125
0.35969278 0.58114055 0.52775859
0.31577970 0.83617940 0.40920858
0.38406688 0.83598284 0.64944554
0.15284296 0.74414711 0.58434988
0.15697083 0.44639693 0.60978927
0.36033141 0.30162586 0.62978867
0.49485195 0.61043537 0.47927148
0.26810284 0.34540418 0.40204559
0.51255523 0.37097247 0.39245911
0.61676034 0.33278309 0.48254301
position of ions in cartesian coordinates (Angst):
3.05583990 7.48610190 5.41919750
2.96864810 4.19073820 5.38691250
3.59692780 5.81140550 5.27758590
3.15779700 8.36179400 4.09208580
3.84066880 8.35982840 6.49445540
1.52842960 7.44147110 5.84349880
1.56970830 4.46396930 6.09789270
3.60331410 3.01625860 6.29788670
4.94851950 6.10435370 4.79271480
2.68102840 3.45404180 4.02045590
5.12555230 3.70972470 3.92459110
6.16760340 3.32783090 4.82543010
--------------------------------------------------------------------------------------------------------
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 2279
Maximum index for augmentation-charges 4059 (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 : 896
total energy-change (2. order) : 0.8033479E+03 (-0.2574385E+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 = 1689.18604408
-Hartree energ DENC = -7195.66785927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28396190
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01239150
eigenvalues EBANDS = -438.28048901
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.34791787 eV
energy without entropy = 803.33552637 energy(sigma->0) = 803.34378737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.6952292E+03 (-0.6780539E+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 = 1689.18604408
-Hartree energ DENC = -7195.66785927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28396190
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00256603
eigenvalues EBANDS = -1133.49989908
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.11868232 eV
energy without entropy = 108.11611629 energy(sigma->0) = 108.11782697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1675289E+03 (-0.1669719E+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 = 1689.18604408
-Hartree energ DENC = -7195.66785927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28396190
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145714
eigenvalues EBANDS = -1301.02764545
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.41017294 eV
energy without entropy = -59.41163008 energy(sigma->0) = -59.41065866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5210205E+01 (-0.5194485E+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 = 1689.18604408
-Hartree energ DENC = -7195.66785927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28396190
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01292605
eigenvalues EBANDS = -1306.24931930
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.62037788 eV
energy without entropy = -64.63330393 energy(sigma->0) = -64.62468656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.5975712E-01 (-0.5964771E-01)
number of electron 76.0000045 magnetization
augmentation part 11.8798061 magnetization
Broyden mixing:
rms(total) = 0.20248E+01 rms(broyden)= 0.20165E+01
rms(prec ) = 0.23204E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7195.66785927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28396190
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01292396
eigenvalues EBANDS = -1306.30907433
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.68013501 eV
energy without entropy = -64.69305896 energy(sigma->0) = -64.68444299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.5172022E+01 (-0.1781249E+01)
number of electron 76.0000040 magnetization
augmentation part 11.1861965 magnetization
Broyden mixing:
rms(total) = 0.10666E+01 rms(broyden)= 0.10658E+01
rms(prec ) = 0.11294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
1.3313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7281.81933070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14849948
PAW double counting = 6460.89130671 -6474.98684829
entropy T*S EENTRO = 0.01159624
eigenvalues EBANDS = -1218.67188391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.50811259 eV
energy without entropy = -59.51970884 energy(sigma->0) = -59.51197801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.2724102E+00 (-0.1195470E+00)
number of electron 76.0000041 magnetization
augmentation part 11.1386870 magnetization
Broyden mixing:
rms(total) = 0.41925E+00 rms(broyden)= 0.41918E+00
rms(prec ) = 0.45528E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
1.0897 1.7162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7294.90915011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.14251937
PAW double counting = 7847.63152136 -7860.65753497
entropy T*S EENTRO = 0.01159628
eigenvalues EBANDS = -1207.37320223
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.23570243 eV
energy without entropy = -59.24729872 energy(sigma->0) = -59.23956786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.2606283E-01 (-0.1550919E-01)
number of electron 76.0000041 magnetization
augmentation part 11.1443085 magnetization
Broyden mixing:
rms(total) = 0.13010E+00 rms(broyden)= 0.13008E+00
rms(prec ) = 0.14818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5154
2.3249 1.1106 1.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7300.57089757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56680365
PAW double counting = 8587.02009746 -8599.38036805
entropy T*S EENTRO = 0.01159625
eigenvalues EBANDS = -1202.77541921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.20963961 eV
energy without entropy = -59.22123586 energy(sigma->0) = -59.21350502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5309897E-02 (-0.2141180E-02)
number of electron 76.0000041 magnetization
augmentation part 11.1416215 magnetization
Broyden mixing:
rms(total) = 0.35319E-01 rms(broyden)= 0.35259E-01
rms(prec ) = 0.44024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4360
2.3820 1.4352 0.9895 0.9373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7304.68814718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.84827050
PAW double counting = 8871.83003099 -8883.93086611
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1199.20438184
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21494950 eV
energy without entropy = -59.22654577 energy(sigma->0) = -59.21881492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1600432E-02 (-0.5873572E-03)
number of electron 76.0000041 magnetization
augmentation part 11.1392621 magnetization
Broyden mixing:
rms(total) = 0.18826E-01 rms(broyden)= 0.18821E-01
rms(prec ) = 0.26047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4580
2.4260 1.8290 1.0279 1.0279 0.9791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7305.61396574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89036327
PAW double counting = 8856.90708450 -8868.98694762
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1198.34322848
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21654993 eV
energy without entropy = -59.22814620 energy(sigma->0) = -59.22041536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.1555059E-02 (-0.1322477E-03)
number of electron 76.0000041 magnetization
augmentation part 11.1406395 magnetization
Broyden mixing:
rms(total) = 0.65915E-02 rms(broyden)= 0.65857E-02
rms(prec ) = 0.13920E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.4255 2.2030 1.1473 0.9576 1.0124 1.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7306.04922068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89811356
PAW double counting = 8833.34260346 -8845.40715925
entropy T*S EENTRO = 0.01159626
eigenvalues EBANDS = -1197.93258622
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21810499 eV
energy without entropy = -59.22970126 energy(sigma->0) = -59.22197041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1525502E-02 (-0.3069887E-04)
number of electron 76.0000041 magnetization
augmentation part 11.1400119 magnetization
Broyden mixing:
rms(total) = 0.31061E-02 rms(broyden)= 0.31022E-02
rms(prec ) = 0.88324E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5547
2.8160 2.3975 1.6319 1.1282 0.9614 0.9739 0.9739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7306.52600587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91210898
PAW double counting = 8819.76148034 -8831.82897645
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1197.46838164
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.21963049 eV
energy without entropy = -59.23122676 energy(sigma->0) = -59.22349592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1921431E-02 (-0.3363567E-04)
number of electron 76.0000041 magnetization
augmentation part 11.1397873 magnetization
Broyden mixing:
rms(total) = 0.28623E-02 rms(broyden)= 0.28612E-02
rms(prec ) = 0.53189E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5841
3.0143 2.4175 2.0580 1.1272 1.0267 1.0267 1.0011 1.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7306.94002060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91880602
PAW double counting = 8814.82216953 -8826.88933778
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1197.06331324
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22155193 eV
energy without entropy = -59.23314820 energy(sigma->0) = -59.22541735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1268508E-02 (-0.2076393E-04)
number of electron 76.0000041 magnetization
augmentation part 11.1397561 magnetization
Broyden mixing:
rms(total) = 0.13870E-02 rms(broyden)= 0.13856E-02
rms(prec ) = 0.27644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6411
3.4479 2.4703 2.4703 1.3489 0.9818 0.9818 1.0756 1.0756 0.9176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.12731654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91754944
PAW double counting = 8820.45014806 -8832.51654466
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.87680088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22282043 eV
energy without entropy = -59.23441671 energy(sigma->0) = -59.22668586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.4851610E-03 (-0.4609256E-05)
number of electron 76.0000041 magnetization
augmentation part 11.1398102 magnetization
Broyden mixing:
rms(total) = 0.89286E-03 rms(broyden)= 0.89115E-03
rms(prec ) = 0.15969E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7504
4.7125 2.7227 2.3875 1.6204 1.0967 0.9709 1.0241 1.0241 0.9727 0.9727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.21715907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91665664
PAW double counting = 8823.64658422 -8835.71219893
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.78733259
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22330559 eV
energy without entropy = -59.23490187 energy(sigma->0) = -59.22717102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.1662530E-03 (-0.7259596E-06)
number of electron 76.0000041 magnetization
augmentation part 11.1398324 magnetization
Broyden mixing:
rms(total) = 0.61815E-03 rms(broyden)= 0.61771E-03
rms(prec ) = 0.10942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7759
5.2541 2.7886 2.3859 1.9048 0.9813 0.9813 1.1849 1.1849 1.1394 0.9006
0.8291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.25406232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91621346
PAW double counting = 8823.50653915 -8835.57253062
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.74977566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22347185 eV
energy without entropy = -59.23506812 energy(sigma->0) = -59.22733727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.1586728E-03 (-0.9233715E-06)
number of electron 76.0000041 magnetization
augmentation part 11.1398303 magnetization
Broyden mixing:
rms(total) = 0.27819E-03 rms(broyden)= 0.27777E-03
rms(prec ) = 0.58834E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8751
6.3486 2.9067 2.3932 2.3932 1.5462 0.9773 0.9773 1.1062 1.1062 1.0395
0.8978 0.8091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.27700880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91623221
PAW double counting = 8822.88639022 -8834.95285256
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.72653573
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22363052 eV
energy without entropy = -59.23522679 energy(sigma->0) = -59.22749594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.9885322E-04 (-0.6091630E-06)
number of electron 76.0000041 magnetization
augmentation part 11.1398076 magnetization
Broyden mixing:
rms(total) = 0.17240E-03 rms(broyden)= 0.17234E-03
rms(prec ) = 0.30886E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9522
7.1012 3.1895 2.7153 2.4427 1.7073 1.1959 1.1959 1.1965 0.9758 0.9758
0.9728 0.8551 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.28938733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91636067
PAW double counting = 8822.56658586 -8834.63326909
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.71416362
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22372937 eV
energy without entropy = -59.23532565 energy(sigma->0) = -59.22759480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 548
total energy-change (2. order) :-0.4244400E-04 (-0.2558844E-06)
number of electron 76.0000041 magnetization
augmentation part 11.1398150 magnetization
Broyden mixing:
rms(total) = 0.10962E-03 rms(broyden)= 0.10954E-03
rms(prec ) = 0.16549E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9558
7.3631 3.5814 2.6259 2.3687 1.9057 1.3087 1.3087 0.9781 0.9781 1.1177
1.1177 0.9999 0.8639 0.8639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.29095233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91620202
PAW double counting = 8822.45550784 -8834.52200355
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.71266994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22377182 eV
energy without entropy = -59.23536809 energy(sigma->0) = -59.22763724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 445
total energy-change (2. order) :-0.1720873E-04 (-0.9601017E-07)
number of electron 76.0000041 magnetization
augmentation part 11.1398120 magnetization
Broyden mixing:
rms(total) = 0.45854E-04 rms(broyden)= 0.45753E-04
rms(prec ) = 0.81824E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0689
7.9907 4.4303 2.8495 2.4043 2.4043 1.6819 1.2432 1.1892 1.1892 0.9762
0.9762 1.0473 0.9517 0.8495 0.8495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.29181850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91618416
PAW double counting = 8822.62084642 -8834.68727276
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.71187250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22378903 eV
energy without entropy = -59.23538530 energy(sigma->0) = -59.22765445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.9378032E-05 (-0.7002057E-07)
number of electron 76.0000041 magnetization
augmentation part 11.1398120 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1689.18604408
-Hartree energ DENC = -7307.29295650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91619099
PAW double counting = 8822.59208304 -8834.65849447
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1196.71076560
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.22379840 eV
energy without entropy = -59.23539468 energy(sigma->0) = -59.22766383
--------------------------------------------------------------------------------------------------------
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 -95.8082 2 -95.8686 3 -75.4655 4 -85.5747 5 -85.5563
6 -85.6094 7 -85.5500 8 -85.4431 9 -86.3956 10 -85.7061
11 -87.8509 12 -87.5857
E-fermi : -6.7248 XC(G=0): -2.1981 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.4619 2.00000
2 -30.6722 2.00000
3 -30.2780 2.00000
4 -30.2241 2.00000
5 -29.6025 2.00000
6 -29.5515 2.00000
7 -29.4609 2.00000
8 -29.3333 2.00000
9 -27.4275 2.00000
10 -20.8299 2.00000
11 -15.0616 2.00000
12 -14.7837 2.00000
13 -13.8871 2.00000
14 -13.0146 2.00000
15 -12.7419 2.00000
16 -12.4676 2.00000
17 -12.2091 2.00000
18 -12.0154 2.00000
19 -11.9011 2.00000
20 -11.8603 2.00000
21 -11.7037 2.00000
22 -10.9921 2.00000
23 -10.7118 2.00000
24 -10.5418 2.00000
25 -10.5161 2.00000
26 -10.4947 2.00000
27 -10.4526 2.00000
28 -10.4050 2.00000
29 -9.9659 2.00000
30 -9.8287 2.00000
31 -9.7180 2.00000
32 -9.5966 2.00000
33 -9.3778 2.00000
34 -9.3362 2.00000
35 -9.1207 2.00000
36 -9.0296 2.00000
37 -8.8506 2.00000
38 -6.8925 1.99859
39 -5.7684 -0.00000
40 -2.8140 -0.00000
41 -0.9907 0.00000
42 0.5851 0.00000
43 0.9030 0.00000
44 1.2928 0.00000
45 1.4714 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.4631 2.00000
2 -30.6736 2.00000
3 -30.2793 2.00000
4 -30.2254 2.00000
5 -29.6040 2.00000
6 -29.5528 2.00000
7 -29.4623 2.00000
8 -29.3344 2.00000
9 -27.4291 2.00000
10 -20.8302 2.00000
11 -15.0626 2.00000
12 -14.7844 2.00000
13 -13.8879 2.00000
14 -13.0155 2.00000
15 -12.7432 2.00000
16 -12.4687 2.00000
17 -12.2100 2.00000
18 -12.0163 2.00000
19 -11.9021 2.00000
20 -11.8612 2.00000
21 -11.7047 2.00000
22 -10.9936 2.00000
23 -10.7132 2.00000
24 -10.5434 2.00000
25 -10.5173 2.00000
26 -10.4961 2.00000
27 -10.4540 2.00000
28 -10.4062 2.00000
29 -9.9676 2.00000
30 -9.8297 2.00000
31 -9.7193 2.00000
32 -9.5980 2.00000
33 -9.3792 2.00000
34 -9.3379 2.00000
35 -9.1225 2.00000
36 -9.0317 2.00000
37 -8.8531 2.00000
38 -6.8936 2.00098
39 -5.7727 -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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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 811.43317 2182.24274 -1304.49468 -299.42738 66.23209 -394.92989
Hartree 2549.04347 4008.68077 749.56807 -240.93386 81.54477 -350.17026
E(xc) -407.17129 -407.89933 -407.92484 -0.05591 -0.08208 -0.11883
Local -4412.79748 -7311.24404 -543.77241 533.36428 -160.43754 758.06252
n-local -303.08152 -306.84813 -310.00050 -0.23712 -2.20141 2.29528
augment 145.31700 155.84383 150.86724 1.42443 2.51390 -3.88578
Kinetic 1587.67599 1642.49698 1634.77913 4.95150 13.82775 -10.93769
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.5020259 -16.6485409 -10.8993514 -0.9140526 1.3974747 0.3153618
in kB -15.2239304 -26.6739149 -17.4626937 -1.4644744 2.2390023 0.5052655
external PRESSURE = -19.7868463 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
-----------------------------------------------------------------------------------------------
0.112E+02 -.263E+02 -.950E+01 -.139E+02 0.278E+02 0.103E+02 0.226E+01 -.141E+01 -.654E+00 -.104E-03 -.406E-04 0.124E-04
0.197E+02 -.910E+00 -.299E+02 -.239E+02 -.164E+00 0.303E+02 0.383E+01 0.164E+00 0.494E+00 0.323E-04 0.519E-05 0.524E-04
0.631E+02 -.830E+01 -.566E+02 -.751E+02 0.714E+01 0.631E+02 0.122E+02 0.223E+01 -.647E+01 -.128E-04 0.101E-03 0.661E-04
0.201E+02 -.225E+03 0.331E+03 -.172E+02 0.253E+03 -.371E+03 -.275E+01 -.285E+02 0.403E+02 -.388E-05 0.191E-04 0.960E-04
-.161E+03 -.217E+03 -.299E+03 0.185E+03 0.245E+03 0.332E+03 -.237E+02 -.284E+02 -.330E+02 -.335E-04 -.116E-03 -.129E-04
0.378E+03 -.105E+03 -.114E+03 -.426E+03 0.104E+03 0.128E+03 0.479E+02 0.594E+00 -.134E+02 -.389E-04 -.625E-04 0.462E-04
0.371E+03 0.411E+02 -.202E+03 -.414E+03 -.340E+02 0.224E+03 0.431E+02 -.671E+01 -.223E+02 -.156E-03 0.721E-04 0.168E-03
-.647E+02 0.264E+03 -.314E+03 0.817E+02 -.299E+03 0.340E+03 -.166E+02 0.362E+02 -.268E+02 0.250E-04 -.990E-04 0.799E-04
-.395E+03 -.152E+03 0.110E+03 0.435E+03 0.158E+03 -.124E+03 -.397E+02 -.654E+01 0.140E+02 0.396E-03 0.305E-04 0.302E-04
0.214E+03 0.192E+03 0.345E+03 -.224E+03 -.216E+03 -.387E+03 0.963E+01 0.245E+02 0.420E+02 -.924E-06 -.209E-04 -.687E-04
-.537E+02 0.602E+02 0.384E+03 0.306E+02 -.525E+02 -.410E+03 0.234E+02 -.804E+01 0.257E+02 0.254E-06 0.319E-04 0.322E-04
-.435E+03 0.183E+03 -.141E+03 0.462E+03 -.193E+03 0.164E+03 -.270E+02 0.103E+02 -.229E+02 -.231E-03 0.290E-03 -.637E-04
-----------------------------------------------------------------------------------------------
-.326E+02 0.561E+01 0.291E+01 0.000E+00 0.568E-13 0.853E-13 0.327E+02 -.561E+01 -.293E+01 -.127E-03 0.211E-03 0.438E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.05584 7.48610 5.41920 -0.364064 0.141472 0.183927
2.96865 4.19074 5.38691 -0.429330 -0.910185 0.916604
3.59693 5.81141 5.27759 0.170221 1.061006 0.052862
3.15780 8.36179 4.09209 0.133619 -0.594423 -0.033845
3.84067 8.35983 6.49446 0.106616 -0.549568 -0.026960
1.52843 7.44147 5.84350 -0.019388 -0.165474 0.016326
1.56971 4.46397 6.09789 0.011210 0.361211 -0.144674
3.60331 3.01626 6.29789 0.320276 1.106660 -0.404347
4.94852 6.10435 4.79271 -0.169355 -0.377966 0.112630
2.68103 3.45404 4.02046 -0.170150 0.196008 -0.595552
5.12555 3.70972 3.92459 0.318918 -0.308875 0.032765
6.16760 3.32783 4.82543 0.091427 0.040133 -0.109736
-----------------------------------------------------------------------------------
total drift: 0.007186 0.000571 -0.013754
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.2237984043 eV
energy without entropy= -59.2353946784 energy(sigma->0) = -59.22766383
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.619 0.930 0.489 2.038
2 0.619 0.931 0.486 2.035
3 0.980 2.062 0.018 3.060
4 1.475 3.745 0.006 5.226
5 1.475 3.745 0.006 5.226
6 1.475 3.749 0.006 5.230
7 1.475 3.748 0.006 5.229
8 1.476 3.737 0.006 5.218
9 1.493 3.634 0.009 5.136
10 1.475 3.753 0.006 5.235
11 1.511 3.541 0.010 5.063
12 1.511 3.531 0.010 5.053
--------------------------------------------------
tot 15.58 37.11 1.06 53.75
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): 177.796
User time (sec): 176.865
System time (sec): 0.932
Elapsed time (sec): 178.493
Maximum memory used (kb): 909160.
Average memory used (kb): N/A
Minor page faults: 170722
Major page faults: 0
Voluntary context switches: 6352