./iterations/neb0_image09_iter79_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 03:27:18
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 0.323 0.770 0.528- 6 1.58 5 1.58 4 1.58 3 1.82
2 0.330 0.302 0.545- 12 1.58 10 1.58 7 1.58 8 1.58
3 0.433 0.625 0.516- 9 1.43 11 1.44 1 1.82
4 0.322 0.852 0.393- 1 1.58
5 0.380 0.858 0.647- 1 1.58
6 0.179 0.717 0.563- 1 1.58
7 0.254 0.423 0.614- 2 1.58
8 0.300 0.172 0.630- 2 1.58
9 0.558 0.681 0.476- 3 1.43
10 0.277 0.284 0.397- 2 1.58
11 0.383 0.562 0.396- 3 1.44
12 0.486 0.327 0.542- 2 1.58
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)
0.323400730 0.769860250 0.527809250
0.329683760 0.302456260 0.545284590
0.432572840 0.625070090 0.516292680
0.322241910 0.851721320 0.392522890
0.379655480 0.857686280 0.646591810
0.179138840 0.716832500 0.563069100
0.254377940 0.423181580 0.614477550
0.299986800 0.171914250 0.630093170
0.557695580 0.680828600 0.475619250
0.276714020 0.283991610 0.397399070
0.383310120 0.562319380 0.395821370
0.485625700 0.326889640 0.542290000
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)
0.32340073 0.76986025 0.52780925
0.32968376 0.30245626 0.54528459
0.43257284 0.62507009 0.51629268
0.32224191 0.85172132 0.39252289
0.37965548 0.85768628 0.64659181
0.17913884 0.71683250 0.56306910
0.25437794 0.42318158 0.61447755
0.29998680 0.17191425 0.63009317
0.55769558 0.68082860 0.47561925
0.27671402 0.28399161 0.39739907
0.38331012 0.56231938 0.39582137
0.48562570 0.32688964 0.54229000
position of ions in cartesian coordinates (Angst):
3.23400730 7.69860250 5.27809250
3.29683760 3.02456260 5.45284590
4.32572840 6.25070090 5.16292680
3.22241910 8.51721320 3.92522890
3.79655480 8.57686280 6.46591810
1.79138840 7.16832500 5.63069100
2.54377940 4.23181580 6.14477550
2.99986800 1.71914250 6.30093170
5.57695580 6.80828600 4.75619250
2.76714020 2.83991610 3.97399070
3.83310120 5.62319380 3.95821370
4.85625700 3.26889640 5.42290000
--------------------------------------------------------------------------------------------------------
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 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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 2273
Maximum index for augmentation-charges 4063 (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 : 912
total energy-change (2. order) : 0.7981623E+03 (-0.2597129E+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 = 1877.22531836
-Hartree energ DENC = -7369.72405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62065533
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.01747746
eigenvalues EBANDS = -457.75598767
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 798.16231842 eV
energy without entropy = 798.17979588 energy(sigma->0) = 798.16814424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6959345E+03 (-0.6789667E+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 = 1877.22531836
-Hartree energ DENC = -7369.72405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62065533
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00173937
eigenvalues EBANDS = -1153.70970745
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.22781547 eV
energy without entropy = 102.22607610 energy(sigma->0) = 102.22723568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 835
total energy-change (2. order) :-0.1657697E+03 (-0.1654431E+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 = 1877.22531836
-Hartree energ DENC = -7369.72405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62065533
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01211556
eigenvalues EBANDS = -1319.48982700
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.54192789 eV
energy without entropy = -63.55404345 energy(sigma->0) = -63.54596641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.4596937E+01 (-0.4580972E+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 = 1877.22531836
-Hartree energ DENC = -7369.72405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62065533
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159784
eigenvalues EBANDS = -1324.08624623
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.13886484 eV
energy without entropy = -68.15046268 energy(sigma->0) = -68.14273078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.5376821E-01 (-0.5363056E-01)
number of electron 75.9999907 magnetization
augmentation part 12.0590728 magnetization
Broyden mixing:
rms(total) = 0.19843E+01 rms(broyden)= 0.19798E+01
rms(prec ) = 0.22692E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7369.72405880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.62065533
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159639
eigenvalues EBANDS = -1324.14001299
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.19263305 eV
energy without entropy = -68.20422944 energy(sigma->0) = -68.19649851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 838
total energy-change (2. order) : 0.4569670E+01 (-0.1879035E+01)
number of electron 75.9999910 magnetization
augmentation part 11.2318823 magnetization
Broyden mixing:
rms(total) = 0.10949E+01 rms(broyden)= 0.10942E+01
rms(prec ) = 0.11448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
1.2764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7469.01416724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.21874794
PAW double counting = 6583.14718523 -6597.88062241
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1224.06352499
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.62296289 eV
energy without entropy = -63.63455932 energy(sigma->0) = -63.62682837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 971
total energy-change (2. order) : 0.1472027E+00 (-0.9100773E-01)
number of electron 75.9999910 magnetization
augmentation part 11.2017892 magnetization
Broyden mixing:
rms(total) = 0.39786E+00 rms(broyden)= 0.39783E+00
rms(prec ) = 0.43049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
1.0621 1.6192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7481.14706490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09031134
PAW double counting = 8103.36808183 -8116.74673318
entropy T*S EENTRO = 0.01159645
eigenvalues EBANDS = -1214.00977392
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47576022 eV
energy without entropy = -63.48735667 energy(sigma->0) = -63.47962571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.1353212E-02 (-0.8806605E-02)
number of electron 75.9999910 magnetization
augmentation part 11.2048724 magnetization
Broyden mixing:
rms(total) = 0.13524E+00 rms(broyden)= 0.13523E+00
rms(prec ) = 0.15089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5180
2.3771 1.0884 1.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7487.72674098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.53457748
PAW double counting = 8907.13014221 -8919.72109449
entropy T*S EENTRO = 0.01159643
eigenvalues EBANDS = -1208.66070980
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.47440701 eV
energy without entropy = -63.48600344 energy(sigma->0) = -63.47827249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.1068206E-01 (-0.1748668E-02)
number of electron 75.9999911 magnetization
augmentation part 11.1998177 magnetization
Broyden mixing:
rms(total) = 0.31699E-01 rms(broyden)= 0.31687E-01
rms(prec ) = 0.37684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
2.4347 1.6794 1.0138 1.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7493.25890130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.88060719
PAW double counting = 9321.45320024 -9333.66027959
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1203.86913421
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48508907 eV
energy without entropy = -63.49668551 energy(sigma->0) = -63.48895455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) :-0.2178929E-02 (-0.4290336E-03)
number of electron 75.9999910 magnetization
augmentation part 11.1981726 magnetization
Broyden mixing:
rms(total) = 0.14875E-01 rms(broyden)= 0.14864E-01
rms(prec ) = 0.18927E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
2.4811 1.8363 0.9730 0.9730 0.9533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7494.68865759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.92839724
PAW double counting = 9286.77127196 -9298.95435495
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.51334326
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48726800 eV
energy without entropy = -63.49886445 energy(sigma->0) = -63.49113348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9534063E-03 (-0.5021424E-04)
number of electron 75.9999910 magnetization
augmentation part 11.1988842 magnetization
Broyden mixing:
rms(total) = 0.71910E-02 rms(broyden)= 0.71886E-02
rms(prec ) = 0.10979E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
2.5495 2.1148 1.1723 1.1723 1.0204 0.8069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7495.02172397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93175786
PAW double counting = 9270.55976069 -9282.73601674
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1202.19141785
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48822141 eV
energy without entropy = -63.49981785 energy(sigma->0) = -63.49208689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1438048E-02 (-0.3334205E-04)
number of electron 75.9999911 magnetization
augmentation part 11.1994811 magnetization
Broyden mixing:
rms(total) = 0.33421E-02 rms(broyden)= 0.33393E-02
rms(prec ) = 0.62903E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5070
2.7645 2.4241 1.5122 0.9907 0.9907 0.9333 0.9333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7495.55735435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.93708991
PAW double counting = 9247.85375612 -9260.03046884
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.66210088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.48965946 eV
energy without entropy = -63.50125590 energy(sigma->0) = -63.49352494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.8826111E-03 (-0.1321399E-04)
number of electron 75.9999911 magnetization
augmentation part 11.1990364 magnetization
Broyden mixing:
rms(total) = 0.30599E-02 rms(broyden)= 0.30591E-02
rms(prec ) = 0.44650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5472
2.8633 2.3973 2.0013 1.1275 1.1275 1.0449 0.9078 0.9078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.00871926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94478123
PAW double counting = 9241.92756169 -9254.10752069
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1201.21606363
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49054207 eV
energy without entropy = -63.50213851 energy(sigma->0) = -63.49440755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 794
total energy-change (2. order) :-0.6472562E-03 (-0.8525813E-05)
number of electron 75.9999911 magnetization
augmentation part 11.1984028 magnetization
Broyden mixing:
rms(total) = 0.12420E-02 rms(broyden)= 0.12412E-02
rms(prec ) = 0.23490E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5914
3.3034 2.5293 2.2278 1.3902 1.0370 1.0370 0.8797 0.9590 0.9590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.36363858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.95019188
PAW double counting = 9249.29473137 -9261.47474767
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.86714493
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49118932 eV
energy without entropy = -63.50278577 energy(sigma->0) = -63.49505480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.2658943E-03 (-0.2261045E-05)
number of electron 75.9999911 magnetization
augmentation part 11.1987111 magnetization
Broyden mixing:
rms(total) = 0.58197E-03 rms(broyden)= 0.58135E-03
rms(prec ) = 0.13099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7123
4.3187 2.6979 2.2313 1.7573 1.1347 1.0770 1.0770 0.9469 0.9413 0.9413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.49896130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94829583
PAW double counting = 9250.42012230 -9262.59761787
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.73271276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49145522 eV
energy without entropy = -63.50305166 energy(sigma->0) = -63.49532070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 615
total energy-change (2. order) :-0.2063887E-03 (-0.1704247E-05)
number of electron 75.9999911 magnetization
augmentation part 11.1988279 magnetization
Broyden mixing:
rms(total) = 0.42201E-03 rms(broyden)= 0.42153E-03
rms(prec ) = 0.77416E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7796
5.0709 2.7362 2.4343 1.7712 1.3126 1.3126 0.9511 0.9511 1.0544 1.0544
0.9263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.62579718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94832876
PAW double counting = 9250.85343200 -9263.03074836
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.60629541
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49166161 eV
energy without entropy = -63.50325805 energy(sigma->0) = -63.49552709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 633
total energy-change (2. order) :-0.1148236E-03 (-0.6366039E-06)
number of electron 75.9999911 magnetization
augmentation part 11.1987177 magnetization
Broyden mixing:
rms(total) = 0.27763E-03 rms(broyden)= 0.27753E-03
rms(prec ) = 0.45547E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8723
6.0346 2.9155 2.5248 2.1530 1.6113 1.1212 1.1212 0.9291 0.9291 1.1711
0.9270 1.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.68956570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94980766
PAW double counting = 9251.09249097 -9263.27042491
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.54350303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49177643 eV
energy without entropy = -63.50337287 energy(sigma->0) = -63.49564191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 638
total energy-change (2. order) :-0.5532656E-04 (-0.3035747E-06)
number of electron 75.9999911 magnetization
augmentation part 11.1987304 magnetization
Broyden mixing:
rms(total) = 0.12810E-03 rms(broyden)= 0.12804E-03
rms(prec ) = 0.23263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8950
6.4280 3.1297 2.5799 2.3388 1.6396 1.2671 1.2671 0.9424 0.9424 1.0600
1.0600 0.9485 1.0314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.70792637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94955903
PAW double counting = 9250.36867713 -9262.54654924
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.52501089
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49183176 eV
energy without entropy = -63.50342820 energy(sigma->0) = -63.49569724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 614
total energy-change (2. order) :-0.2759551E-04 (-0.1593553E-06)
number of electron 75.9999911 magnetization
augmentation part 11.1987694 magnetization
Broyden mixing:
rms(total) = 0.11497E-03 rms(broyden)= 0.11490E-03
rms(prec ) = 0.15675E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9520
7.0349 3.7246 2.6672 2.3604 1.9731 1.4421 1.1310 1.1310 0.9342 0.9342
1.0784 1.0784 0.9455 0.8924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.70734258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94914825
PAW double counting = 9250.10972577 -9262.28737894
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.52543044
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49185935 eV
energy without entropy = -63.50345579 energy(sigma->0) = -63.49572483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 582
total energy-change (2. order) :-0.1013402E-04 (-0.5311042E-07)
number of electron 75.9999911 magnetization
augmentation part 11.1987661 magnetization
Broyden mixing:
rms(total) = 0.85056E-04 rms(broyden)= 0.85047E-04
rms(prec ) = 0.10936E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9540
7.1979 3.9225 2.6860 2.4081 1.7869 1.2783 1.2783 1.4324 1.4324 0.9405
0.9405 1.0654 1.0654 0.9378 0.9378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.71222804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94922876
PAW double counting = 9250.20082836 -9262.37847761
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.52063954
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49186949 eV
energy without entropy = -63.50346593 energy(sigma->0) = -63.49573497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 593
total energy-change (2. order) :-0.6673749E-05 (-0.3541940E-07)
number of electron 75.9999911 magnetization
augmentation part 11.1987661 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1877.22531836
-Hartree energ DENC = -7496.71618221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94939877
PAW double counting = 9250.29936242 -9262.47708019
entropy T*S EENTRO = 0.01159644
eigenvalues EBANDS = -1200.51679354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.49187616 eV
energy without entropy = -63.50347260 energy(sigma->0) = -63.49574164
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -96.0312 2 -95.7993 3 -76.7747 4 -86.0382 5 -86.0333
6 -86.0749 7 -85.7214 8 -85.6766 9 -86.2847 10 -85.6682
11 -86.3282 12 -85.6460
E-fermi : -6.2432 XC(G=0): -2.1696 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6359 2.00000
2 -30.6773 2.00000
3 -30.5569 2.00000
4 -30.0443 2.00000
5 -30.0126 2.00000
6 -29.7965 2.00000
7 -29.6931 2.00000
8 -29.6483 2.00000
9 -29.6298 2.00000
10 -20.0130 2.00000
11 -14.5204 2.00000
12 -14.0200 2.00000
13 -13.8491 2.00000
14 -13.0332 2.00000
15 -12.4831 2.00000
16 -12.3104 2.00000
17 -12.2045 2.00000
18 -12.1566 2.00000
19 -12.1069 2.00000
20 -11.7735 2.00000
21 -10.9808 2.00000
22 -10.9244 2.00000
23 -10.9099 2.00000
24 -10.6988 2.00000
25 -10.6340 2.00000
26 -10.5089 2.00000
27 -10.5047 2.00000
28 -10.4409 2.00000
29 -10.4231 2.00000
30 -10.2812 2.00000
31 -9.9006 2.00000
32 -9.7868 2.00000
33 -9.6586 2.00000
34 -9.5597 2.00000
35 -9.5363 2.00000
36 -9.5102 2.00000
37 -9.3878 2.00000
38 -6.4101 1.99662
39 -1.7287 -0.00000
40 -1.4323 -0.00000
41 -0.7438 0.00000
42 0.3215 0.00000
43 1.1936 0.00000
44 1.3579 0.00000
45 1.4457 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6368 2.00000
2 -30.6786 2.00000
3 -30.5582 2.00000
4 -30.0458 2.00000
5 -30.0140 2.00000
6 -29.7980 2.00000
7 -29.6945 2.00000
8 -29.6495 2.00000
9 -29.6311 2.00000
10 -20.0133 2.00000
11 -14.5212 2.00000
12 -14.0208 2.00000
13 -13.8500 2.00000
14 -13.0342 2.00000
15 -12.4842 2.00000
16 -12.3114 2.00000
17 -12.2055 2.00000
18 -12.1575 2.00000
19 -12.1080 2.00000
20 -11.7745 2.00000
21 -10.9821 2.00000
22 -10.9259 2.00000
23 -10.9108 2.00000
24 -10.6999 2.00000
25 -10.6352 2.00000
26 -10.5101 2.00000
27 -10.5061 2.00000
28 -10.4423 2.00000
29 -10.4244 2.00000
30 -10.2826 2.00000
31 -9.9022 2.00000
32 -9.7886 2.00000
33 -9.6601 2.00000
34 -9.5614 2.00000
35 -9.5379 2.00000
36 -9.5119 2.00000
37 -9.3894 2.00000
38 -6.4114 1.99956
39 -1.7321 -0.00000
40 -1.4468 -0.00000
41 -0.6838 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
19.887 27.756 0.004 0.001 -0.004 0.007 0.001 -0.008
27.756 38.742 0.005 0.001 -0.006 0.010 0.002 -0.011
0.004 0.005 4.385 -0.000 0.002 8.182 -0.001 0.004
0.001 0.001 -0.000 4.387 0.000 -0.001 8.187 0.001
-0.004 -0.006 0.002 0.000 4.386 0.004 0.001 8.184
0.007 0.010 8.182 -0.001 0.004 15.279 -0.001 0.007
0.001 0.002 -0.001 8.187 0.001 -0.001 15.286 0.001
-0.008 -0.011 0.004 0.001 8.184 0.007 0.001 15.282
total augmentation occupancy for first ion, spin component: 1
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1.121 -0.785 5.359 -0.236 0.826 -1.740 0.101 -0.373
0.316 -0.214 -0.236 6.424 0.144 0.102 -2.215 -0.066
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0.381 -0.246 -0.373 -0.066 -1.949 0.158 0.026 0.686
------------------------ 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 -461.71271 3377.36460 -1038.43131 217.93496 18.42074 -168.27895
Hartree 1454.40620 5090.50145 951.80810 105.89192 -20.60089 -149.21719
E(xc) -408.67915 -408.93835 -408.80345 0.36897 0.14384 0.01437
Local -2070.58839 -9576.03106 -996.58216 -297.72229 16.55707 317.48405
n-local -303.29774 -308.73094 -304.53457 2.73364 3.08453 -0.81569
augment 149.89968 153.76483 150.11094 -3.31057 -1.61748 0.04617
Kinetic 1609.49800 1641.96067 1615.50878 -25.33715 -15.86146 0.84902
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3954741 -10.0301688 -10.8450272 0.5594974 0.1263600 0.0817777
in kB -16.6553929 -16.0701090 -17.3756567 0.8964141 0.2024511 0.1310224
external PRESSURE = -16.7003862 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
-----------------------------------------------------------------------------------------------
0.256E+02 -.389E+02 -.207E+02 -.247E+02 0.381E+02 0.206E+02 -.785E+00 0.939E+00 0.114E+00 0.292E-04 0.593E-04 -.771E-04
0.164E+02 0.576E+02 -.225E+02 -.163E+02 -.579E+02 0.225E+02 -.157E+00 0.227E+00 -.697E-01 0.111E-03 -.776E-04 0.718E-04
-.644E+02 0.326E+02 -.192E+03 0.614E+02 -.510E+02 0.225E+03 0.313E+01 0.184E+02 -.334E+02 -.804E-04 -.578E-04 -.133E-03
0.595E+02 -.218E+03 0.342E+03 -.598E+02 0.244E+03 -.386E+03 0.245E+00 -.260E+02 0.435E+02 0.806E-04 0.145E-03 -.108E-03
-.108E+03 -.175E+03 -.328E+03 0.126E+03 0.204E+03 0.366E+03 -.179E+02 -.285E+02 -.382E+02 0.654E-04 0.327E-04 -.220E-04
0.409E+03 -.284E+01 -.109E+03 -.456E+03 -.145E+02 0.121E+03 0.468E+02 0.173E+02 -.116E+02 0.420E-04 0.268E-05 -.446E-04
0.255E+03 -.685E+02 -.265E+03 -.279E+03 0.106E+03 0.288E+03 0.240E+02 -.378E+02 -.220E+02 -.169E-04 0.444E-04 -.145E-03
0.959E+02 0.208E+03 -.238E+03 -.105E+03 -.249E+03 0.266E+03 0.917E+01 0.408E+02 -.271E+02 -.321E-04 -.254E-03 0.393E-04
-.510E+03 -.123E+03 0.765E+02 0.551E+03 0.137E+03 -.881E+02 -.406E+02 -.134E+02 0.117E+02 0.183E-03 0.252E-04 -.803E-04
0.171E+03 0.123E+03 0.364E+03 -.188E+03 -.129E+03 -.411E+03 0.166E+02 0.552E+01 0.473E+02 0.579E-04 -.200E-04 0.782E-04
0.494E+02 0.126E+03 0.430E+03 -.610E+02 -.146E+03 -.465E+03 0.116E+02 0.202E+02 0.350E+02 -.741E-05 0.365E-04 -.108E-04
-.402E+03 0.896E+02 -.428E+02 0.452E+03 -.815E+02 0.417E+02 -.501E+02 -.816E+01 0.112E+01 0.212E-03 0.440E-04 -.105E-03
-----------------------------------------------------------------------------------------------
-.212E+01 0.105E+02 -.620E+01 0.568E-13 -.853E-13 0.185E-12 0.213E+01 -.104E+02 0.618E+01 0.643E-03 -.194E-04 -.538E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.23401 7.69860 5.27809 0.101971 0.159920 -0.003399
3.29684 3.02456 5.45285 -0.008274 -0.059465 -0.002399
4.32573 6.25070 5.16293 0.087717 0.072721 0.005012
3.22242 8.51721 3.92523 -0.049494 0.025995 0.039930
3.79655 8.57686 6.46592 0.014087 -0.017681 -0.025082
1.79139 7.16833 5.63069 -0.044799 -0.024085 -0.039137
2.54378 4.23182 6.14478 -0.052857 -0.017599 0.053808
2.99987 1.71914 6.30093 -0.016405 -0.059425 -0.076907
5.57696 6.80829 4.75619 -0.035588 0.030301 0.021474
2.76714 2.83992 3.97399 -0.048446 -0.068223 0.038293
3.83310 5.62319 3.95821 -0.012044 -0.011158 -0.057985
4.85626 3.26890 5.42290 0.064132 -0.031301 0.046394
-----------------------------------------------------------------------------------
total drift: 0.004257 0.004404 -0.012800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -63.4918761610 eV
energy without entropy= -63.5034726018 energy(sigma->0) = -63.49574164
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.638 0.945 0.492 2.075
2 0.613 0.959 0.560 2.133
3 1.063 1.836 0.038 2.937
4 1.476 3.746 0.006 5.228
5 1.476 3.746 0.006 5.228
6 1.476 3.747 0.006 5.229
7 1.474 3.753 0.006 5.234
8 1.474 3.751 0.006 5.231
9 1.494 3.642 0.011 5.147
10 1.475 3.751 0.006 5.231
11 1.494 3.644 0.010 5.148
12 1.475 3.752 0.006 5.232
--------------------------------------------------
tot 15.63 37.27 1.15 54.05
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. 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): 178.832
User time (sec): 178.068
System time (sec): 0.764
Elapsed time (sec): 178.986
Maximum memory used (kb): 908244.
Average memory used (kb): N/A
Minor page faults: 170495
Major page faults: 0
Voluntary context switches: 2409