./iterations/neb0_image01_iter90_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 2024.09.20 04:05:17
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 0.300 0.751 0.544- 5 1.58 6 1.58 4 1.59 3 1.72
2 0.285 0.429 0.540- 8 1.58 7 1.59 10 1.59 3 1.73
3 0.353 0.588 0.531- 9 1.44 1 1.72 2 1.73
4 0.316 0.829 0.407- 1 1.59
5 0.384 0.829 0.653- 1 1.58
6 0.147 0.744 0.586- 1 1.58
7 0.146 0.452 0.613- 2 1.59
8 0.377 0.330 0.623- 2 1.58
9 0.493 0.590 0.492- 3 1.44
10 0.257 0.362 0.398- 2 1.59
11 0.533 0.339 0.381- 12 1.42
12 0.634 0.330 0.481- 11 1.42
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)
0.299891250 0.750616810 0.543947520
0.285226450 0.429238260 0.539574250
0.353323420 0.587693540 0.530699060
0.316069180 0.828533020 0.406774600
0.383782580 0.829237620 0.652941290
0.147109290 0.744297490 0.585511080
0.146135960 0.451588990 0.612668570
0.376544330 0.330236740 0.623124650
0.492587900 0.589776120 0.492254610
0.257049500 0.362410570 0.398162700
0.532880740 0.338855010 0.380756390
0.633803180 0.330267600 0.480855980
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)
0.29989125 0.75061681 0.54394752
0.28522645 0.42923826 0.53957425
0.35332342 0.58769354 0.53069906
0.31606918 0.82853302 0.40677460
0.38378258 0.82923762 0.65294129
0.14710929 0.74429749 0.58551108
0.14613596 0.45158899 0.61266857
0.37654433 0.33023674 0.62312465
0.49258790 0.58977612 0.49225461
0.25704950 0.36241057 0.39816270
0.53288074 0.33885501 0.38075639
0.63380318 0.33026760 0.48085598
position of ions in cartesian coordinates (Angst):
2.99891250 7.50616810 5.43947520
2.85226450 4.29238260 5.39574250
3.53323420 5.87693540 5.30699060
3.16069180 8.28533020 4.06774600
3.83782580 8.29237620 6.52941290
1.47109290 7.44297490 5.85511080
1.46135960 4.51588990 6.12668570
3.76544330 3.30236740 6.23124650
4.92587900 5.89776120 4.92254610
2.57049500 3.62410570 3.98162700
5.32880740 3.38855010 3.80756390
6.33803180 3.30267600 4.80855980
--------------------------------------------------------------------------------------------------------
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 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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 2291
Maximum index for augmentation-charges 4060 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8031195E+03 (-0.2578639E+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 = 1603.02181282
-Hartree energ DENC = -7105.45927382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38836542
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00324406
eigenvalues EBANDS = -442.64846953
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.11954761 eV
energy without entropy = 803.11630354 energy(sigma->0) = 803.11846625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6952930E+03 (-0.6790878E+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 = 1603.02181282
-Hartree energ DENC = -7105.45927382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38836542
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00558048
eigenvalues EBANDS = -1137.94378608
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.82656748 eV
energy without entropy = 107.82098700 energy(sigma->0) = 107.82470732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1677235E+03 (-0.1671933E+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 = 1603.02181282
-Hartree energ DENC = -7105.45927382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38836542
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00476028
eigenvalues EBANDS = -1305.66642310
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.89688974 eV
energy without entropy = -59.90165003 energy(sigma->0) = -59.89847650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5121440E+01 (-0.5103672E+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 = 1603.02181282
-Hartree energ DENC = -7105.45927382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38836542
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02763498
eigenvalues EBANDS = -1310.81073749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.01832943 eV
energy without entropy = -65.04596442 energy(sigma->0) = -65.02754109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.6205629E-01 (-0.6194046E-01)
number of electron 76.0000056 magnetization
augmentation part 11.8902130 magnetization
Broyden mixing:
rms(total) = 0.20591E+01 rms(broyden)= 0.20498E+01
rms(prec ) = 0.23424E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7105.45927382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.38836542
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02764015
eigenvalues EBANDS = -1310.87279894
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.08038572 eV
energy without entropy = -65.10802587 energy(sigma->0) = -65.08959910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.5080681E+01 (-0.1760919E+01)
number of electron 76.0000063 magnetization
augmentation part 11.1989674 magnetization
Broyden mixing:
rms(total) = 0.10982E+01 rms(broyden)= 0.10975E+01
rms(prec ) = 0.11605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
1.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7193.36034555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.30561681
PAW double counting = 6522.53707262 -6536.67270618
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1221.57525551
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99970475 eV
energy without entropy = -60.01130120 energy(sigma->0) = -60.00357024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) : 0.2921317E+00 (-0.1100255E+00)
number of electron 76.0000064 magnetization
augmentation part 11.1544449 magnetization
Broyden mixing:
rms(total) = 0.41748E+00 rms(broyden)= 0.41741E+00
rms(prec ) = 0.45135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4136
1.0716 1.7556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7207.75665000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34139141
PAW double counting = 8043.17068523 -8056.25468836
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1208.97422432
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70757302 eV
energy without entropy = -59.71916943 energy(sigma->0) = -59.71143849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1136981E-01 (-0.1626535E-01)
number of electron 76.0000063 magnetization
augmentation part 11.1548944 magnetization
Broyden mixing:
rms(total) = 0.13252E+00 rms(broyden)= 0.13249E+00
rms(prec ) = 0.14865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5324
2.3301 1.1335 1.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7214.80837176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81408047
PAW double counting = 8855.93921414 -8868.39835508
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1203.00868400
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.69620321 eV
energy without entropy = -59.70779962 energy(sigma->0) = -59.70006868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.8238739E-02 (-0.2459778E-02)
number of electron 76.0000063 magnetization
augmentation part 11.1561370 magnetization
Broyden mixing:
rms(total) = 0.35611E-01 rms(broyden)= 0.35529E-01
rms(prec ) = 0.42519E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4277
2.4009 1.4436 1.0190 0.8474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7219.24704942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.08199835
PAW double counting = 9143.01208782 -9155.21108161
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1199.10631013
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70444195 eV
energy without entropy = -59.71603837 energy(sigma->0) = -59.70830742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1607149E-02 (-0.4890599E-03)
number of electron 76.0000063 magnetization
augmentation part 11.1539381 magnetization
Broyden mixing:
rms(total) = 0.20032E-01 rms(broyden)= 0.20030E-01
rms(prec ) = 0.24846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
2.4149 1.7832 1.0087 1.0087 0.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7220.41124989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.13012393
PAW double counting = 9133.48192936 -9145.66331028
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1198.00945525
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70604910 eV
energy without entropy = -59.71764552 energy(sigma->0) = -59.70991457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.1692413E-02 (-0.1849834E-03)
number of electron 76.0000063 magnetization
augmentation part 11.1537763 magnetization
Broyden mixing:
rms(total) = 0.75410E-02 rms(broyden)= 0.75246E-02
rms(prec ) = 0.11767E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4760
2.3218 2.3218 1.1839 1.0191 1.0046 1.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7221.18130098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14758391
PAW double counting = 9105.36221058 -9117.53533214
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1197.26681592
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70774151 eV
energy without entropy = -59.71933794 energy(sigma->0) = -59.71160698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 857
total energy-change (2. order) :-0.1338632E-02 (-0.3697439E-04)
number of electron 76.0000063 magnetization
augmentation part 11.1537524 magnetization
Broyden mixing:
rms(total) = 0.28168E-02 rms(broyden)= 0.28117E-02
rms(prec ) = 0.63848E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
2.8248 2.4521 1.4576 1.1326 0.9961 0.9749 0.9749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7221.76142429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16026084
PAW double counting = 9092.01587458 -9104.18718641
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1196.70251789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.70908014 eV
energy without entropy = -59.72067657 energy(sigma->0) = -59.71294562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.1155753E-02 (-0.1262506E-04)
number of electron 76.0000063 magnetization
augmentation part 11.1535203 magnetization
Broyden mixing:
rms(total) = 0.21855E-02 rms(broyden)= 0.21848E-02
rms(prec ) = 0.41593E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5102
2.7261 2.3388 1.8871 1.1494 1.0191 1.0191 0.9710 0.9710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7222.27919495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.16997460
PAW double counting = 9085.97232344 -9098.14285272
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1196.19639931
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71023589 eV
energy without entropy = -59.72183232 energy(sigma->0) = -59.71410137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 785
total energy-change (2. order) :-0.6826534E-03 (-0.5031866E-05)
number of electron 76.0000063 magnetization
augmentation part 11.1534374 magnetization
Broyden mixing:
rms(total) = 0.95787E-03 rms(broyden)= 0.95733E-03
rms(prec ) = 0.26142E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5634
3.0521 2.3909 2.2753 1.3321 0.9637 0.9637 1.0824 1.0824 0.9279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7222.52724973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17246986
PAW double counting = 9090.30476530 -9102.47474631
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.95207071
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71091855 eV
energy without entropy = -59.72251498 energy(sigma->0) = -59.71478402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 780
total energy-change (2. order) :-0.5663311E-03 (-0.5397490E-05)
number of electron 76.0000063 magnetization
augmentation part 11.1535163 magnetization
Broyden mixing:
rms(total) = 0.65915E-03 rms(broyden)= 0.65801E-03
rms(prec ) = 0.13816E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6501
3.9218 2.5974 2.2445 1.7464 0.9592 0.9592 1.0971 1.0971 1.0173 0.8609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7222.82946341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17437002
PAW double counting = 9090.83222633 -9103.00151281
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.65301804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71148488 eV
energy without entropy = -59.72308131 energy(sigma->0) = -59.71535035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 606
total energy-change (2. order) :-0.1502009E-03 (-0.1368728E-05)
number of electron 76.0000063 magnetization
augmentation part 11.1535128 magnetization
Broyden mixing:
rms(total) = 0.36945E-03 rms(broyden)= 0.36900E-03
rms(prec ) = 0.83374E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7470
4.9748 2.8731 2.4268 1.8496 0.9584 0.9584 1.1614 1.1614 1.1150 0.9647
0.7732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7222.94250577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17483596
PAW double counting = 9090.95347442 -9103.12294423
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.54040850
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71163508 eV
energy without entropy = -59.72323151 energy(sigma->0) = -59.71550056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 573
total energy-change (2. order) :-0.1096473E-03 (-0.8015246E-06)
number of electron 76.0000063 magnetization
augmentation part 11.1534738 magnetization
Broyden mixing:
rms(total) = 0.32245E-03 rms(broyden)= 0.32231E-03
rms(prec ) = 0.54025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7695
5.5795 2.7625 2.4058 1.9769 1.3662 1.3662 0.9586 0.9586 1.0349 1.0349
0.9641 0.8264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7222.99535802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17509770
PAW double counting = 9091.74870163 -9103.91839279
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.48770630
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71174472 eV
energy without entropy = -59.72334116 energy(sigma->0) = -59.71561020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.6780761E-04 (-0.3227873E-06)
number of electron 76.0000063 magnetization
augmentation part 11.1534687 magnetization
Broyden mixing:
rms(total) = 0.10293E-03 rms(broyden)= 0.10288E-03
rms(prec ) = 0.27055E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9478
6.8293 3.4950 2.6720 2.4440 1.7449 0.9575 0.9575 1.1780 1.1780 1.0823
0.9945 0.9945 0.7934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7223.01245371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17513891
PAW double counting = 9090.96351582 -9103.13328401
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.47064259
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71181253 eV
energy without entropy = -59.72340897 energy(sigma->0) = -59.71567801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 555
total energy-change (2. order) :-0.4232432E-04 (-0.2790586E-06)
number of electron 76.0000063 magnetization
augmentation part 11.1534746 magnetization
Broyden mixing:
rms(total) = 0.11331E-03 rms(broyden)= 0.11328E-03
rms(prec ) = 0.15532E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9147
6.8932 3.5204 2.5797 2.2795 1.9835 1.3336 1.3336 0.9593 0.9593 1.1074
1.1074 1.0175 0.9301 0.8016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7223.02078186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17495976
PAW double counting = 9090.76618934 -9102.93589594
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.46223921
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71185486 eV
energy without entropy = -59.72345129 energy(sigma->0) = -59.71572033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.1248187E-04 (-0.7616596E-07)
number of electron 76.0000063 magnetization
augmentation part 11.1534686 magnetization
Broyden mixing:
rms(total) = 0.57052E-04 rms(broyden)= 0.56983E-04
rms(prec ) = 0.86895E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0020
7.6055 4.1469 2.5721 2.5721 2.5540 1.6200 0.9574 0.9574 1.1790 1.1790
1.1333 1.0468 0.9330 0.7869 0.7869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7223.02261189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17498482
PAW double counting = 9091.06713887 -9103.23677459
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.46051759
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71186734 eV
energy without entropy = -59.72346377 energy(sigma->0) = -59.71573282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 477
total energy-change (2. order) :-0.6113331E-05 (-0.4996198E-07)
number of electron 76.0000063 magnetization
augmentation part 11.1534686 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1603.02181282
-Hartree energ DENC = -7223.02337987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17495238
PAW double counting = 9091.06171728 -9103.23131019
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1195.45976609
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.71187345 eV
energy without entropy = -59.72346989 energy(sigma->0) = -59.71573893
--------------------------------------------------------------------------------------------------------
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 -95.6795 2 -95.7386 3 -75.1598 4 -85.6630 5 -85.6654
6 -85.8197 7 -85.7712 8 -85.7249 9 -86.1936 10 -85.6997
11 -87.2999 12 -87.2036
E-fermi : -6.4637 XC(G=0): -2.2107 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.0466 2.00000
2 -30.6158 2.00000
3 -30.3653 2.00000
4 -30.3214 2.00000
5 -29.7505 2.00000
6 -29.7119 2.00000
7 -29.6562 2.00000
8 -29.6128 2.00000
9 -26.9183 2.00000
10 -20.7208 2.00000
11 -14.7276 2.00000
12 -14.5540 2.00000
13 -13.9543 2.00000
14 -12.9910 2.00000
15 -12.6120 2.00000
16 -12.1627 2.00000
17 -12.0770 2.00000
18 -12.0082 2.00000
19 -11.9699 2.00000
20 -11.8782 2.00000
21 -11.8204 2.00000
22 -10.9326 2.00000
23 -10.7556 2.00000
24 -10.6436 2.00000
25 -10.6298 2.00000
26 -10.5990 2.00000
27 -10.5691 2.00000
28 -10.4768 2.00000
29 -10.1772 2.00000
30 -9.9771 2.00000
31 -9.8833 2.00000
32 -9.8595 2.00000
33 -9.5906 2.00000
34 -9.5574 2.00000
35 -8.7692 2.00000
36 -8.5972 2.00000
37 -8.5689 2.00000
38 -6.6315 1.99872
39 -5.2564 -0.00000
40 -2.4332 -0.00000
41 -0.6468 0.00000
42 0.7998 0.00000
43 1.0249 0.00000
44 1.3457 0.00000
45 1.4399 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.0483 2.00000
2 -30.6172 2.00000
3 -30.3664 2.00000
4 -30.3227 2.00000
5 -29.7518 2.00000
6 -29.7132 2.00000
7 -29.6576 2.00000
8 -29.6141 2.00000
9 -26.9194 2.00000
10 -20.7212 2.00000
11 -14.7279 2.00000
12 -14.5548 2.00000
13 -13.9552 2.00000
14 -12.9920 2.00000
15 -12.6131 2.00000
16 -12.1636 2.00000
17 -12.0783 2.00000
18 -12.0093 2.00000
19 -11.9708 2.00000
20 -11.8795 2.00000
21 -11.8222 2.00000
22 -10.9339 2.00000
23 -10.7569 2.00000
24 -10.6453 2.00000
25 -10.6314 2.00000
26 -10.6000 2.00000
27 -10.5702 2.00000
28 -10.4777 2.00000
29 -10.1789 2.00000
30 -9.9783 2.00000
31 -9.8847 2.00000
32 -9.8610 2.00000
33 -9.5923 2.00000
34 -9.5589 2.00000
35 -8.7711 2.00000
36 -8.5988 2.00000
37 -8.5706 2.00000
38 -6.6328 2.00165
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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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27.696 38.659 0.008 0.000 -0.001 0.015 0.001 -0.002
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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 997.66332 1853.72441 -1248.37080 -320.77557 189.17891 -284.13576
Hartree 2695.76230 3750.10982 777.15138 -267.86186 166.43098 -287.07262
E(xc) -407.54143 -408.42762 -408.23559 -0.04028 0.00950 -0.01494
Local -4740.89894 -6735.68764 -621.70701 585.00386 -357.85270 591.71587
n-local -301.01597 -308.73359 -308.70284 -0.22634 -0.22519 3.73705
augment 144.67990 157.89137 149.55243 0.58288 0.52478 -4.99737
Kinetic 1580.97055 1659.52562 1629.05421 2.91868 2.07625 -19.11232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3016349 -11.5190054 -11.1795822 -0.3986218 0.1425252 0.1199042
in kB -16.5050459 -18.4554893 -17.9116731 -0.6386628 0.2283507 0.1921078
external PRESSURE = -17.6240694 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
-----------------------------------------------------------------------------------------------
0.191E+02 -.530E+02 -.907E+01 -.190E+02 0.513E+02 0.904E+01 -.993E-01 0.178E+01 0.475E-01 0.593E-04 0.716E-04 0.543E-04
0.489E+02 0.241E+02 -.186E+02 -.493E+02 -.226E+02 0.192E+02 0.269E+00 -.148E+01 -.534E+00 -.219E-04 0.783E-04 0.540E-04
0.664E+02 -.304E+02 -.379E+02 -.790E+02 0.301E+02 0.437E+02 0.127E+02 0.184E+00 -.576E+01 0.304E-03 0.569E-04 -.323E-04
0.616E+01 -.226E+03 0.334E+03 -.100E+01 0.250E+03 -.377E+03 -.516E+01 -.244E+02 0.431E+02 0.110E-03 0.106E-03 -.114E-03
-.166E+03 -.225E+03 -.296E+03 0.192E+03 0.250E+03 0.330E+03 -.266E+02 -.247E+02 -.344E+02 0.232E-03 0.327E-04 0.120E-03
0.374E+03 -.122E+03 -.111E+03 -.423E+03 0.121E+03 0.124E+03 0.483E+02 0.170E+01 -.133E+02 -.263E-03 -.312E-04 0.757E-04
0.361E+03 0.668E+02 -.206E+03 -.404E+03 -.602E+02 0.229E+03 0.437E+02 -.666E+01 -.230E+02 -.364E-03 0.176E-04 0.213E-03
-.886E+02 0.259E+03 -.310E+03 0.117E+03 -.290E+03 0.337E+03 -.288E+02 0.313E+02 -.265E+02 0.121E-03 0.673E-04 -.134E-03
-.402E+03 -.120E+03 0.872E+02 0.445E+03 0.120E+03 -.986E+02 -.430E+02 -.101E-01 0.114E+02 0.652E-03 0.126E-04 -.506E-04
0.195E+03 0.182E+03 0.344E+03 -.204E+03 -.202E+03 -.387E+03 0.900E+01 0.208E+02 0.438E+02 0.811E-04 -.251E-04 -.944E-04
-.103E+02 0.119E+03 0.390E+03 -.145E+02 -.117E+03 -.416E+03 0.250E+02 -.153E+01 0.267E+02 0.133E-03 -.703E-05 0.282E-05
-.413E+03 0.126E+03 -.161E+03 0.439E+03 -.129E+03 0.187E+03 -.262E+02 0.233E+01 -.261E+02 0.786E-04 0.208E-03 0.579E-04
-----------------------------------------------------------------------------------------------
-.900E+01 0.675E+00 0.445E+01 0.000E+00 0.568E-13 -.568E-13 0.900E+01 -.661E+00 -.444E+01 0.112E-02 0.587E-03 0.152E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.99891 7.50617 5.43948 -0.031210 0.113393 0.016016
2.85226 4.29238 5.39574 -0.078508 -0.022417 0.062837
3.53323 5.87694 5.30699 0.045106 -0.113718 0.009364
3.16069 8.28533 4.06775 0.001605 -0.000051 0.022113
3.83783 8.29238 6.52941 -0.010204 0.012575 0.002027
1.47109 7.44297 5.85511 0.013245 0.027657 -0.018257
1.46136 4.51589 6.12669 0.008935 -0.035895 -0.022614
3.76544 3.30237 6.23125 -0.045133 0.096018 -0.039800
4.92588 5.89776 4.92255 -0.103312 -0.026931 0.011605
2.57050 3.62411 3.98163 0.046035 0.060183 0.059063
5.32881 3.38855 3.80756 0.100018 -0.089074 -0.047266
6.33803 3.30268 4.80856 0.053421 -0.021741 -0.055089
-----------------------------------------------------------------------------------
total drift: 0.000566 0.015090 0.009716
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.7118734521 eV
energy without entropy= -59.7234698850 energy(sigma->0) = -59.71573893
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.626 0.959 0.512 2.098
2 0.624 0.953 0.505 2.082
3 0.976 2.102 0.020 3.097
4 1.475 3.749 0.006 5.230
5 1.475 3.749 0.006 5.230
6 1.475 3.748 0.006 5.229
7 1.475 3.748 0.006 5.229
8 1.475 3.748 0.006 5.229
9 1.492 3.638 0.010 5.140
10 1.475 3.748 0.006 5.229
11 1.509 3.541 0.010 5.061
12 1.510 3.536 0.010 5.057
--------------------------------------------------
tot 15.59 37.22 1.10 53.91
total amount of memory used by VASP MPI-rank0 241671. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1623. 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): 171.464
User time (sec): 170.000
System time (sec): 1.464
Elapsed time (sec): 171.599
Maximum memory used (kb): 909712.
Average memory used (kb): N/A
Minor page faults: 167309
Major page faults: 0
Voluntary context switches: 3017