./iterations/neb0_image07_iter56_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 02:06:50
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 0.307 0.763 0.532- 4 1.57 6 1.57 5 1.58 3 1.91
2 0.349 0.338 0.523- 8 1.59 10 1.60 7 1.64 12 1.67 11 2.02
3 0.420 0.609 0.535- 9 1.38 11 1.64 1 1.91
4 0.314 0.841 0.396- 1 1.57
5 0.379 0.843 0.648- 1 1.58
6 0.158 0.736 0.571- 1 1.57
7 0.246 0.450 0.587- 2 1.64
8 0.337 0.232 0.641- 2 1.59
9 0.538 0.665 0.492- 3 1.38
10 0.262 0.281 0.401- 2 1.60
11 0.401 0.500 0.414- 3 1.64 2 2.02
12 0.513 0.317 0.506- 2 1.67
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)
0.307402600 0.762759660 0.532262960
0.348517290 0.337877610 0.522772800
0.419849300 0.608914700 0.534636330
0.314278190 0.840997800 0.396484160
0.379064010 0.842644050 0.648167040
0.157785420 0.735649810 0.571371270
0.246477250 0.449633910 0.587234590
0.336559720 0.232113620 0.640717560
0.538482480 0.664563280 0.492483070
0.261756940 0.280922610 0.400887390
0.401374110 0.499984950 0.414010160
0.512856450 0.316689800 0.506243420
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)
0.30740260 0.76275966 0.53226296
0.34851729 0.33787761 0.52277280
0.41984930 0.60891470 0.53463633
0.31427819 0.84099780 0.39648416
0.37906401 0.84264405 0.64816704
0.15778542 0.73564981 0.57137127
0.24647725 0.44963391 0.58723459
0.33655972 0.23211362 0.64071756
0.53848248 0.66456328 0.49248307
0.26175694 0.28092261 0.40088739
0.40137411 0.49998495 0.41401016
0.51285645 0.31668980 0.50624342
position of ions in cartesian coordinates (Angst):
3.07402600 7.62759660 5.32262960
3.48517290 3.37877610 5.22772800
4.19849300 6.08914700 5.34636330
3.14278190 8.40997800 3.96484160
3.79064010 8.42644050 6.48167040
1.57785420 7.35649810 5.71371270
2.46477250 4.49633910 5.87234590
3.36559720 2.32113620 6.40717560
5.38482480 6.64563280 4.92483070
2.61756940 2.80922610 4.00887390
4.01374110 4.99984950 4.14010160
5.12856450 3.16689800 5.06243420
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2276
Maximum index for augmentation-charges 4056 (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 : 920
total energy-change (2. order) : 0.7908090E+03 (-0.2598796E+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 = 2006.90215372
-Hartree energ DENC = -7505.89132242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502852
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02646694
eigenvalues EBANDS = -458.63715824
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.80903716 eV
energy without entropy = 790.78257022 energy(sigma->0) = 790.80021485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6890402E+03 (-0.6719089E+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 = 2006.90215372
-Hartree energ DENC = -7505.89132242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502852
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00345264
eigenvalues EBANDS = -1147.65431391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.76886719 eV
energy without entropy = 101.76541456 energy(sigma->0) = 101.76771631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1641365E+03 (-0.1636621E+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 = 2006.90215372
-Hartree energ DENC = -7505.89132242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502852
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01109028
eigenvalues EBANDS = -1311.79842136
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.36760262 eV
energy without entropy = -62.37869290 energy(sigma->0) = -62.37129938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4905834E+01 (-0.4879616E+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 = 2006.90215372
-Hartree energ DENC = -7505.89132242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502852
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159759
eigenvalues EBANDS = -1316.70476312
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.27343707 eV
energy without entropy = -67.28503466 energy(sigma->0) = -67.27730293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5652794E-01 (-0.5640918E-01)
number of electron 76.0000083 magnetization
augmentation part 12.0564382 magnetization
Broyden mixing:
rms(total) = 0.19261E+01 rms(broyden)= 0.19221E+01
rms(prec ) = 0.22461E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7505.89132242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.59502852
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159641
eigenvalues EBANDS = -1316.76128988
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.32996501 eV
energy without entropy = -67.34156142 energy(sigma->0) = -67.33383048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5033011E+01 (-0.1960009E+01)
number of electron 76.0000076 magnetization
augmentation part 11.1957474 magnetization
Broyden mixing:
rms(total) = 0.10416E+01 rms(broyden)= 0.10407E+01
rms(prec ) = 0.11031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2071
1.2071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7603.47125338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16894082
PAW double counting = 6472.43485807 -6487.18041045
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1217.89534331
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.29695418 eV
energy without entropy = -62.30855076 energy(sigma->0) = -62.30081971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2028225E+00 (-0.1438477E+00)
number of electron 76.0000076 magnetization
augmentation part 11.1816693 magnetization
Broyden mixing:
rms(total) = 0.40797E+00 rms(broyden)= 0.40790E+00
rms(prec ) = 0.45563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
1.0535 1.5181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7611.85950802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.85076783
PAW double counting = 7744.77854079 -7758.07260708
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1211.43757925
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09413169 eV
energy without entropy = -62.10572823 energy(sigma->0) = -62.09799721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5643426E-01 (-0.1552903E-01)
number of electron 76.0000076 magnetization
augmentation part 11.1753321 magnetization
Broyden mixing:
rms(total) = 0.16154E+00 rms(broyden)= 0.16148E+00
rms(prec ) = 0.19173E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4135
2.1728 0.9276 1.1402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7617.36357846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.26009738
PAW double counting = 8407.02640480 -8419.55617114
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1207.05070404
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03769744 eV
energy without entropy = -62.04929396 energy(sigma->0) = -62.04156294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1516699E-01 (-0.4005520E-02)
number of electron 76.0000076 magnetization
augmentation part 11.1769933 magnetization
Broyden mixing:
rms(total) = 0.40730E-01 rms(broyden)= 0.40675E-01
rms(prec ) = 0.68562E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3913
2.3813 1.2497 1.1027 0.8315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7620.68847931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.51864880
PAW double counting = 8756.28897379 -8768.39236460
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1204.39556317
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02253045 eV
energy without entropy = -62.03412698 energy(sigma->0) = -62.02639596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.4741190E-02 (-0.1332994E-02)
number of electron 76.0000076 magnetization
augmentation part 11.1715653 magnetization
Broyden mixing:
rms(total) = 0.24214E-01 rms(broyden)= 0.24196E-01
rms(prec ) = 0.44235E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
2.4523 1.7674 0.9490 0.9490 0.8575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.35393227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62328430
PAW double counting = 8802.44447569 -8814.47686960
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1202.90100143
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01778926 eV
energy without entropy = -62.02938581 energy(sigma->0) = -62.02165477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9694199E-03 (-0.3274627E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1723611 magnetization
Broyden mixing:
rms(total) = 0.10515E-01 rms(broyden)= 0.10495E-01
rms(prec ) = 0.27412E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
2.5490 2.1137 0.8790 1.0638 1.0436 1.0436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.75454377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63662322
PAW double counting = 8767.20722044 -8779.22360523
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.52876856
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01681984 eV
energy without entropy = -62.02841639 energy(sigma->0) = -62.02068536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1484151E-02 (-0.2059289E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1724184 magnetization
Broyden mixing:
rms(total) = 0.77686E-02 rms(broyden)= 0.77629E-02
rms(prec ) = 0.17538E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4719
2.8549 2.3241 1.3976 0.9470 0.9470 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.90406222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63798660
PAW double counting = 8743.21705386 -8755.23882364
entropy T*S EENTRO = 0.01159657
eigenvalues EBANDS = -1202.37671266
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.01830399 eV
energy without entropy = -62.02990056 energy(sigma->0) = -62.02216951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2584628E-02 (-0.1242977E-03)
number of electron 76.0000076 magnetization
augmentation part 11.1724194 magnetization
Broyden mixing:
rms(total) = 0.74336E-02 rms(broyden)= 0.74181E-02
rms(prec ) = 0.11611E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5989
3.6599 2.4419 1.8687 1.0686 1.0686 0.9319 0.8759 0.8759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.86770320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.63015344
PAW double counting = 8737.43202050 -8749.45936149
entropy T*S EENTRO = 0.01159661
eigenvalues EBANDS = -1202.40225197
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02088862 eV
energy without entropy = -62.03248523 energy(sigma->0) = -62.02475415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2184196E-02 (-0.6273185E-04)
number of electron 76.0000076 magnetization
augmentation part 11.1716757 magnetization
Broyden mixing:
rms(total) = 0.42291E-02 rms(broyden)= 0.42270E-02
rms(prec ) = 0.68640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5778
3.9952 2.4502 2.1194 1.0429 1.0429 1.0005 0.8369 0.8563 0.8563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.84928576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62758668
PAW double counting = 8745.95817153 -8757.98914774
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.41665168
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02307281 eV
energy without entropy = -62.03466947 energy(sigma->0) = -62.02693836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1410127E-02 (-0.1537394E-04)
number of electron 76.0000076 magnetization
augmentation part 11.1721368 magnetization
Broyden mixing:
rms(total) = 0.17673E-02 rms(broyden)= 0.17662E-02
rms(prec ) = 0.38766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7022
4.8520 2.6156 2.2309 1.2663 1.2663 1.0633 1.0633 0.8934 0.8856 0.8856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.75454894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.62102348
PAW double counting = 8755.49522191 -8767.52298107
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.50945247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02448294 eV
energy without entropy = -62.03607959 energy(sigma->0) = -62.02834849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.7977189E-03 (-0.4744989E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1720800 magnetization
Broyden mixing:
rms(total) = 0.12112E-02 rms(broyden)= 0.12109E-02
rms(prec ) = 0.24391E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8545
6.2020 2.9643 2.3781 2.0398 1.0171 1.0171 1.0423 1.0423 0.9023 0.8969
0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.75237860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61990762
PAW double counting = 8757.71635935 -8769.74548990
entropy T*S EENTRO = 0.01159666
eigenvalues EBANDS = -1202.50993330
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02528066 eV
energy without entropy = -62.03687732 energy(sigma->0) = -62.02914621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.6033105E-03 (-0.4470623E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1721606 magnetization
Broyden mixing:
rms(total) = 0.96266E-03 rms(broyden)= 0.96240E-03
rms(prec ) = 0.13271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9103
6.8409 3.2201 2.4678 2.1313 1.2551 1.2551 1.1173 0.8953 0.9601 0.9601
0.9104 0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.73909642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61882108
PAW double counting = 8758.78074468 -8770.80974797
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.52285950
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02588397 eV
energy without entropy = -62.03748062 energy(sigma->0) = -62.02974952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1988652E-03 (-0.1010596E-05)
number of electron 76.0000076 magnetization
augmentation part 11.1720934 magnetization
Broyden mixing:
rms(total) = 0.39365E-03 rms(broyden)= 0.39347E-03
rms(prec ) = 0.58038E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9565
7.2023 3.6591 2.5859 2.2184 1.9507 1.1113 1.0505 1.0505 0.9066 0.9372
0.9372 0.9122 0.9122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.74345225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61946055
PAW double counting = 8757.00065208 -8769.03041135
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.51858602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02608284 eV
energy without entropy = -62.03767949 energy(sigma->0) = -62.02994839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 632
total energy-change (2. order) :-0.6584932E-04 (-0.3730350E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1721122 magnetization
Broyden mixing:
rms(total) = 0.16824E-03 rms(broyden)= 0.16815E-03
rms(prec ) = 0.26215E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0502
8.0127 4.2640 2.6727 2.4428 1.8921 1.3238 1.3238 1.0551 1.0551 0.9634
0.9634 0.8993 0.9175 0.9175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.73962654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61939501
PAW double counting = 8756.21209542 -8768.24182422
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.52244251
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02614868 eV
energy without entropy = -62.03774533 energy(sigma->0) = -62.03001423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2826152E-04 (-0.1807554E-06)
number of electron 76.0000076 magnetization
augmentation part 11.1721212 magnetization
Broyden mixing:
rms(total) = 0.14612E-03 rms(broyden)= 0.14598E-03
rms(prec ) = 0.19092E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0116
8.0855 4.3969 2.8575 2.4547 2.0135 1.5649 1.0734 1.0734 1.1453 0.9247
0.9247 0.9110 0.9110 0.8703 0.9665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.73870342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61938238
PAW double counting = 8756.07394695 -8768.10363951
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.52341750
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02617695 eV
energy without entropy = -62.03777360 energy(sigma->0) = -62.03004250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8862570E-05 (-0.4339500E-07)
number of electron 76.0000076 magnetization
augmentation part 11.1721212 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2006.90215372
-Hartree energ DENC = -7622.73898188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.61944959
PAW double counting = 8756.13909507 -8768.16878120
entropy T*S EENTRO = 0.01159665
eigenvalues EBANDS = -1202.52322154
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.02618581 eV
energy without entropy = -62.03778246 energy(sigma->0) = -62.03005136
--------------------------------------------------------------------------------------------------------
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 -96.7569 2 -95.4911 3 -77.9136 4 -86.5983 5 -86.5402
6 -86.5663 7 -84.9102 8 -84.4785 9 -87.7969 10 -85.0046
11 -86.9962 12 -84.5687
E-fermi : -7.2906 XC(G=0): -2.1520 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8287 2.00000
2 -31.2406 2.00000
3 -30.5727 2.00000
4 -30.5463 2.00000
5 -30.4973 2.00000
6 -29.4995 2.00000
7 -28.8522 2.00000
8 -28.7196 2.00000
9 -28.2310 2.00000
10 -20.9116 2.00000
11 -15.1868 2.00000
12 -14.5484 2.00000
13 -13.9036 2.00000
14 -13.6806 2.00000
15 -12.9906 2.00000
16 -12.7831 2.00000
17 -12.6487 2.00000
18 -11.7579 2.00000
19 -11.7041 2.00000
20 -11.4928 2.00000
21 -11.4224 2.00000
22 -11.3971 2.00000
23 -11.3887 2.00000
24 -10.9879 2.00000
25 -10.8934 2.00000
26 -10.7698 2.00000
27 -10.6264 2.00000
28 -10.3578 2.00000
29 -10.2065 2.00000
30 -9.9634 2.00000
31 -9.7559 2.00000
32 -9.5702 2.00000
33 -9.3824 2.00000
34 -8.9412 2.00000
35 -8.8311 2.00000
36 -8.5717 2.00000
37 -8.1066 2.00000
38 -7.4571 1.99579
39 -4.9070 -0.00000
40 -1.6648 0.00000
41 -1.2293 0.00000
42 0.1213 0.00000
43 0.6930 0.00000
44 1.1084 0.00000
45 1.3351 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8298 2.00000
2 -31.2422 2.00000
3 -30.5740 2.00000
4 -30.5475 2.00000
5 -30.4987 2.00000
6 -29.5005 2.00000
7 -28.8538 2.00000
8 -28.7206 2.00000
9 -28.2328 2.00000
10 -20.9120 2.00000
11 -15.1875 2.00000
12 -14.5494 2.00000
13 -13.9046 2.00000
14 -13.6815 2.00000
15 -12.9916 2.00000
16 -12.7839 2.00000
17 -12.6498 2.00000
18 -11.7588 2.00000
19 -11.7051 2.00000
20 -11.4940 2.00000
21 -11.4239 2.00000
22 -11.3983 2.00000
23 -11.3902 2.00000
24 -10.9893 2.00000
25 -10.8949 2.00000
26 -10.7712 2.00000
27 -10.6277 2.00000
28 -10.3593 2.00000
29 -10.2077 2.00000
30 -9.9646 2.00000
31 -9.7568 2.00000
32 -9.5719 2.00000
33 -9.3834 2.00000
34 -8.9425 2.00000
35 -8.8325 2.00000
36 -8.5733 2.00000
37 -8.1082 2.00000
38 -7.4590 1.99998
39 -4.9086 -0.00000
40 -1.6827 0.00000
41 -1.1990 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.867 38.899 -0.005 0.001 0.001 -0.009 0.001 0.002
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0.002 0.002 0.003 0.001 8.205 0.006 0.002 15.322
total augmentation occupancy for first ion, spin component: 1
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0.376 -0.233 -0.354 -0.063 -2.092 0.145 0.024 0.746
------------------------ 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 -94.61591 3297.33994 -1195.82672 133.19030 -5.66699 -252.97523
Hartree 1758.71312 5010.06248 853.95661 55.96129 3.28096 -187.33647
E(xc) -407.93600 -408.05018 -408.48343 0.31029 -0.09084 -0.27708
Local -2740.22975 -9405.92540 -750.62833 -167.87866 15.35898 431.78365
n-local -304.26708 -309.54748 -304.73918 1.30107 4.46275 -0.39443
augment 149.72305 152.66781 151.25005 -2.30578 -1.99251 1.02024
Kinetic 1605.00347 1631.72527 1623.99098 -17.49556 -18.49573 7.97606
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5304659 -11.6489259 -10.4013738 3.0829554 -3.1433897 -0.2032673
in kB -21.6782057 -18.6636450 -16.6648454 4.9394413 -5.0362678 -0.3256703
external PRESSURE = -19.0022320 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
-----------------------------------------------------------------------------------------------
0.360E+02 -.219E+02 -.245E+01 -.371E+02 0.248E+02 0.243E+01 0.118E+01 -.318E+01 0.219E-01 -.879E-05 -.951E-04 -.905E-04
-.132E+02 0.543E+02 -.439E+01 0.925E+01 -.620E+02 0.745E+01 0.429E+01 0.729E+01 -.292E+01 -.890E-04 0.542E-04 0.207E-04
0.240E+01 -.145E+02 -.168E+03 -.127E+02 -.302E+01 0.198E+03 0.105E+02 0.172E+02 -.312E+02 -.307E-03 -.829E-04 0.134E-03
0.466E+02 -.205E+03 0.345E+03 -.446E+02 0.232E+03 -.390E+03 -.186E+01 -.268E+02 0.449E+02 0.154E-03 0.108E-03 0.146E-03
-.117E+03 -.209E+03 -.323E+03 0.140E+03 0.235E+03 0.361E+03 -.228E+02 -.271E+02 -.378E+02 -.255E-03 -.164E-03 -.323E-03
0.403E+03 -.431E+02 -.105E+03 -.453E+03 0.341E+02 0.118E+03 0.502E+02 0.864E+01 -.133E+02 0.651E-03 -.172E-03 0.497E-05
0.335E+03 -.369E+02 -.242E+03 -.364E+03 0.622E+02 0.260E+03 0.294E+02 -.256E+02 -.179E+02 0.140E-03 0.406E-03 -.322E-04
0.412E+02 0.251E+03 -.334E+03 -.445E+02 -.283E+03 0.370E+03 0.296E+01 0.311E+02 -.352E+02 0.474E-05 -.178E-03 0.356E-03
-.505E+03 -.169E+03 0.780E+02 0.551E+03 0.186E+03 -.923E+02 -.459E+02 -.166E+02 0.143E+02 0.255E-04 0.180E-03 -.508E-04
0.241E+03 0.202E+03 0.331E+03 -.268E+03 -.219E+03 -.367E+03 0.274E+02 0.173E+02 0.354E+02 -.256E-04 0.774E-04 -.282E-03
-.565E+02 0.232E+02 0.416E+03 0.603E+02 -.275E+02 -.442E+03 -.436E+01 0.596E+01 0.267E+02 -.225E-03 0.135E-03 0.794E-04
-.422E+03 0.172E+03 0.220E+02 0.464E+03 -.179E+03 -.254E+02 -.430E+02 0.738E+01 0.345E+01 -.161E-03 0.186E-03 -.462E-04
-----------------------------------------------------------------------------------------------
-.796E+01 0.440E+01 0.137E+02 0.568E-13 -.284E-13 -.206E-12 0.798E+01 -.441E+01 -.137E+02 -.966E-04 0.455E-03 -.835E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07403 7.62760 5.32263 0.079778 -0.280105 -0.003238
3.48517 3.37878 5.22773 0.351213 -0.412538 0.141461
4.19849 6.08915 5.34636 0.166928 -0.341072 -0.460001
3.14278 8.40998 3.96484 0.115569 -0.006954 -0.307409
3.79064 8.42644 6.48167 0.045609 -0.151636 -0.026929
1.57785 7.35650 5.71371 0.011927 -0.302723 -0.021436
2.46477 4.49634 5.87235 0.549108 -0.282223 -0.025757
3.36560 2.32114 6.40718 -0.266791 -0.580329 0.497971
5.38482 6.64563 4.92483 0.363255 0.277804 -0.072399
2.61757 2.80923 4.00887 0.574707 0.022989 -0.118052
4.01374 4.99985 4.14010 -0.537614 1.656398 0.387450
5.12856 3.16690 5.06243 -1.453690 0.400388 0.008339
-----------------------------------------------------------------------------------
total drift: 0.017499 -0.004974 0.002944
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0261858085 eV
energy without entropy= -62.0377824587 energy(sigma->0) = -62.03005136
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.632 0.930 0.485 2.046
2 0.592 0.881 0.491 1.965
3 1.091 1.759 0.032 2.883
4 1.477 3.746 0.007 5.229
5 1.477 3.741 0.006 5.225
6 1.477 3.743 0.007 5.227
7 1.474 3.746 0.005 5.225
8 1.473 3.762 0.006 5.241
9 1.496 3.645 0.014 5.155
10 1.474 3.749 0.006 5.228
11 1.497 3.629 0.005 5.130
12 1.476 3.728 0.005 5.209
--------------------------------------------------
tot 15.64 37.06 1.07 53.76
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 182.767
User time (sec): 181.787
System time (sec): 0.980
Elapsed time (sec): 183.175
Maximum memory used (kb): 912196.
Average memory used (kb): N/A
Minor page faults: 171473
Major page faults: 0
Voluntary context switches: 4837