./iterations/neb0_image07_iter52_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 01:51:55
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.307 0.763 0.532- 6 1.57 4 1.58 5 1.58 3 1.91
2 0.350 0.339 0.522- 10 1.60 8 1.61 12 1.65 7 1.66 11 2.00
3 0.419 0.608 0.534- 9 1.38 11 1.64 1 1.91
4 0.314 0.842 0.396- 1 1.58
5 0.381 0.842 0.648- 1 1.58
6 0.158 0.735 0.571- 1 1.57
7 0.247 0.451 0.588- 2 1.66
8 0.336 0.231 0.640- 2 1.61
9 0.538 0.663 0.492- 3 1.38
10 0.262 0.282 0.401- 2 1.60
11 0.402 0.499 0.414- 3 1.64 2 2.00
12 0.513 0.317 0.508- 2 1.65
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)
0.306769290 0.763493050 0.532210740
0.349752270 0.339000110 0.522061080
0.418625220 0.608206540 0.534050980
0.314327520 0.842181180 0.395658960
0.380912660 0.841620810 0.648048200
0.157599810 0.734888770 0.571387890
0.246537410 0.450675360 0.587762140
0.335641450 0.230996830 0.640479600
0.537843020 0.663191230 0.492168170
0.261816800 0.282367270 0.401193990
0.402004760 0.498633100 0.413774030
0.512573540 0.317497540 0.508475000
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)
0.30676929 0.76349305 0.53221074
0.34975227 0.33900011 0.52206108
0.41862522 0.60820654 0.53405098
0.31432752 0.84218118 0.39565896
0.38091266 0.84162081 0.64804820
0.15759981 0.73488877 0.57138789
0.24653741 0.45067536 0.58776214
0.33564145 0.23099683 0.64047960
0.53784302 0.66319123 0.49216817
0.26181680 0.28236727 0.40119399
0.40200476 0.49863310 0.41377403
0.51257354 0.31749754 0.50847500
position of ions in cartesian coordinates (Angst):
3.06769290 7.63493050 5.32210740
3.49752270 3.39000110 5.22061080
4.18625220 6.08206540 5.34050980
3.14327520 8.42181180 3.95658960
3.80912660 8.41620810 6.48048200
1.57599810 7.34888770 5.71387890
2.46537410 4.50675360 5.87762140
3.35641450 2.30996830 6.40479600
5.37843020 6.63191230 4.92168170
2.61816800 2.82367270 4.01193990
4.02004760 4.98633100 4.13774030
5.12573540 3.17497540 5.08475000
--------------------------------------------------------------------------------------------------------
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 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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 2272
Maximum index for augmentation-charges 4052 (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) : 0.7903851E+03 (-0.2598109E+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 = 2009.01352675
-Hartree energ DENC = -7509.10105926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56811243
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02882188
eigenvalues EBANDS = -457.93817210
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.38509836 eV
energy without entropy = 790.35627647 energy(sigma->0) = 790.37549106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6886365E+03 (-0.6714272E+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 = 2009.01352675
-Hartree energ DENC = -7509.10105926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56811243
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00500842
eigenvalues EBANDS = -1146.55090086
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.74855613 eV
energy without entropy = 101.74354772 energy(sigma->0) = 101.74688666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1642160E+03 (-0.1637683E+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 = 2009.01352675
-Hartree energ DENC = -7509.10105926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56811243
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01285035
eigenvalues EBANDS = -1310.77474043
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.46744150 eV
energy without entropy = -62.48029185 energy(sigma->0) = -62.47172495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4795277E+01 (-0.4768183E+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 = 2009.01352675
-Hartree energ DENC = -7509.10105926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56811243
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -1315.56876452
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.26271885 eV
energy without entropy = -67.27431595 energy(sigma->0) = -67.26658455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5581921E-01 (-0.5569217E-01)
number of electron 76.0000128 magnetization
augmentation part 12.0544286 magnetization
Broyden mixing:
rms(total) = 0.19135E+01 rms(broyden)= 0.19095E+01
rms(prec ) = 0.22361E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7509.10105926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.56811243
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159638
eigenvalues EBANDS = -1315.62458302
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.31853806 eV
energy without entropy = -67.33013445 energy(sigma->0) = -67.32240353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.5044340E+01 (-0.1963244E+01)
number of electron 76.0000118 magnetization
augmentation part 11.1916484 magnetization
Broyden mixing:
rms(total) = 0.10318E+01 rms(broyden)= 0.10309E+01
rms(prec ) = 0.10944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
1.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7606.47134575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.13258882
PAW double counting = 6456.17886451 -6470.91383005
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1216.95810232
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.27419768 eV
energy without entropy = -62.28579426 energy(sigma->0) = -62.27806320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2062908E+00 (-0.1454302E+00)
number of electron 76.0000118 magnetization
augmentation part 11.1784420 magnetization
Broyden mixing:
rms(total) = 0.40650E+00 rms(broyden)= 0.40643E+00
rms(prec ) = 0.45513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
1.0564 1.5071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7614.57416731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79654789
PAW double counting = 7697.68729831 -7710.96408576
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1210.77112710
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06790689 eV
energy without entropy = -62.07950343 energy(sigma->0) = -62.07177241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.5954554E-01 (-0.1528067E-01)
number of electron 76.0000118 magnetization
augmentation part 11.1725104 magnetization
Broyden mixing:
rms(total) = 0.16090E+00 rms(broyden)= 0.16084E+00
rms(prec ) = 0.19216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4142
2.1825 0.9269 1.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7619.97727870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19996482
PAW double counting = 8341.16330820 -8353.67170919
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1206.48027356
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.00836135 eV
energy without entropy = -62.01995788 energy(sigma->0) = -62.01222686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1677073E-01 (-0.4156377E-02)
number of electron 76.0000118 magnetization
augmentation part 11.1732991 magnetization
Broyden mixing:
rms(total) = 0.39346E-01 rms(broyden)= 0.39291E-01
rms(prec ) = 0.68581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
2.3757 1.2402 1.1000 0.8385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7623.39851776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46522882
PAW double counting = 8690.60361699 -8702.67728941
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1203.74225635
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99159062 eV
energy without entropy = -62.00318718 energy(sigma->0) = -61.99545614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.5034584E-02 (-0.1379613E-02)
number of electron 76.0000118 magnetization
augmentation part 11.1678126 magnetization
Broyden mixing:
rms(total) = 0.24060E-01 rms(broyden)= 0.24043E-01
rms(prec ) = 0.45097E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
2.4491 1.7987 0.9575 0.9575 0.8524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.01808624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56572115
PAW double counting = 8731.90758571 -8743.91161609
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1202.28778769
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98655604 eV
energy without entropy = -61.99815261 energy(sigma->0) = -61.99042156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1157172E-02 (-0.3343990E-03)
number of electron 76.0000118 magnetization
augmentation part 11.1687526 magnetization
Broyden mixing:
rms(total) = 0.10451E-01 rms(broyden)= 0.10428E-01
rms(prec ) = 0.27682E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.5690 2.1399 0.8825 1.0826 1.0366 1.0366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.41033949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57756435
PAW double counting = 8695.86516493 -8707.84998265
entropy T*S EENTRO = 0.01159660
eigenvalues EBANDS = -1201.92543314
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98539887 eV
energy without entropy = -61.99699546 energy(sigma->0) = -61.98926440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 979
total energy-change (2. order) :-0.1604526E-02 (-0.2367790E-03)
number of electron 76.0000118 magnetization
augmentation part 11.1688737 magnetization
Broyden mixing:
rms(total) = 0.79727E-02 rms(broyden)= 0.79663E-02
rms(prec ) = 0.17556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4818
2.8908 2.3198 1.4713 0.8701 0.8701 0.9753 0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.56611430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57896096
PAW double counting = 8672.86939898 -8684.85901516
entropy T*S EENTRO = 0.01159667
eigenvalues EBANDS = -1201.76786107
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98700339 eV
energy without entropy = -61.99860006 energy(sigma->0) = -61.99086895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2684948E-02 (-0.1236284E-03)
number of electron 76.0000118 magnetization
augmentation part 11.1687969 magnetization
Broyden mixing:
rms(total) = 0.73523E-02 rms(broyden)= 0.73376E-02
rms(prec ) = 0.11554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6238
3.7843 2.4525 1.8922 1.0734 1.0734 0.9481 0.8833 0.8833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.52081599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57084645
PAW double counting = 8668.74583607 -8680.74251535
entropy T*S EENTRO = 0.01159686
eigenvalues EBANDS = -1201.80066692
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.98968834 eV
energy without entropy = -62.00128520 energy(sigma->0) = -61.99355396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2352181E-02 (-0.6095324E-04)
number of electron 76.0000118 magnetization
augmentation part 11.1681386 magnetization
Broyden mixing:
rms(total) = 0.35674E-02 rms(broyden)= 0.35648E-02
rms(prec ) = 0.63739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6391
4.1519 2.3853 2.2771 1.1154 1.1154 1.0011 0.9049 0.9003 0.9003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.47936643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56651030
PAW double counting = 8677.64701433 -8689.64814172
entropy T*S EENTRO = 0.01159709
eigenvalues EBANDS = -1201.83568463
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99204052 eV
energy without entropy = -62.00363761 energy(sigma->0) = -61.99590622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1594545E-02 (-0.1871539E-04)
number of electron 76.0000118 magnetization
augmentation part 11.1686123 magnetization
Broyden mixing:
rms(total) = 0.18874E-02 rms(broyden)= 0.18862E-02
rms(prec ) = 0.36677E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7252
4.9791 2.6240 2.2889 1.3105 1.3105 1.0418 1.0418 0.8996 0.8782 0.8782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38961952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56014737
PAW double counting = 8688.17599385 -8700.17375963
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1201.92402476
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99363507 eV
energy without entropy = -62.00523214 energy(sigma->0) = -61.99750076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6159608E-03 (-0.3194754E-05)
number of electron 76.0000118 magnetization
augmentation part 11.1685694 magnetization
Broyden mixing:
rms(total) = 0.12174E-02 rms(broyden)= 0.12168E-02
rms(prec ) = 0.23575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8799
6.2879 3.0529 2.4150 2.0392 1.0689 1.0689 0.9393 0.9924 0.9924 0.9110
0.9110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38784378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55910760
PAW double counting = 8688.81186792 -8700.81137964
entropy T*S EENTRO = 0.01159708
eigenvalues EBANDS = -1201.92363074
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99425103 eV
energy without entropy = -62.00584811 energy(sigma->0) = -61.99811672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.5651914E-03 (-0.4313069E-05)
number of electron 76.0000118 magnetization
augmentation part 11.1686058 magnetization
Broyden mixing:
rms(total) = 0.87251E-03 rms(broyden)= 0.87228E-03
rms(prec ) = 0.12404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9226
6.8701 3.2486 2.4035 2.2406 1.2644 1.2644 1.0498 0.9248 0.9710 0.9710
0.9314 0.9314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38319624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55861597
PAW double counting = 8689.39333716 -8701.39306527
entropy T*S EENTRO = 0.01159707
eigenvalues EBANDS = -1201.92813545
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99481622 eV
energy without entropy = -62.00641328 energy(sigma->0) = -61.99868191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.1863329E-03 (-0.9175001E-06)
number of electron 76.0000118 magnetization
augmentation part 11.1685282 magnetization
Broyden mixing:
rms(total) = 0.36280E-03 rms(broyden)= 0.36263E-03
rms(prec ) = 0.55440E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9571
7.1606 3.6128 2.5937 2.2787 1.9283 1.0685 1.0685 1.1135 0.9223 0.9223
0.9190 0.9272 0.9272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38703378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55919038
PAW double counting = 8687.44981592 -8699.45029034
entropy T*S EENTRO = 0.01159706
eigenvalues EBANDS = -1201.92431234
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99500255 eV
energy without entropy = -62.00659961 energy(sigma->0) = -61.99886824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6459328E-04 (-0.3490405E-06)
number of electron 76.0000118 magnetization
augmentation part 11.1685478 magnetization
Broyden mixing:
rms(total) = 0.17337E-03 rms(broyden)= 0.17329E-03
rms(prec ) = 0.26443E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0443
7.8776 4.1992 2.5996 2.4618 2.0398 1.3103 1.3103 1.0784 1.0784 0.9127
0.9443 0.9443 0.9315 0.9315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38362367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55917945
PAW double counting = 8686.88937195 -8698.88961381
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -1201.92800866
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99506714 eV
energy without entropy = -62.00666420 energy(sigma->0) = -61.99893283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.2786811E-04 (-0.1753606E-06)
number of electron 76.0000118 magnetization
augmentation part 11.1685633 magnetization
Broyden mixing:
rms(total) = 0.14160E-03 rms(broyden)= 0.14146E-03
rms(prec ) = 0.18774E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0193
8.0297 4.4187 2.8711 2.4275 2.0966 1.6023 1.0980 1.0980 1.0808 0.9300
0.9300 1.0018 0.8889 0.9081 0.9081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38145035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55910930
PAW double counting = 8686.85353653 -8698.85368726
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -1201.93023082
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99509501 eV
energy without entropy = -62.00669206 energy(sigma->0) = -61.99896070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.8858714E-05 (-0.4041745E-07)
number of electron 76.0000118 magnetization
augmentation part 11.1685633 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 2009.01352675
-Hartree energ DENC = -7625.38125748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55913709
PAW double counting = 8686.88828536 -8698.88840046
entropy T*S EENTRO = 0.01159705
eigenvalues EBANDS = -1201.93049598
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99510387 eV
energy without entropy = -62.00670092 energy(sigma->0) = -61.99896956
--------------------------------------------------------------------------------------------------------
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 -96.8159 2 -95.4812 3 -77.9231 4 -86.5823 5 -86.5801
6 -86.6306 7 -84.8144 8 -84.2899 9 -87.7756 10 -84.9941
11 -87.0686 12 -84.6807
E-fermi : -7.2787 XC(G=0): -2.1515 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8090 2.00000
2 -31.2443 2.00000
3 -30.6142 2.00000
4 -30.5723 2.00000
5 -30.5435 2.00000
6 -29.4364 2.00000
7 -28.7919 2.00000
8 -28.7203 2.00000
9 -28.1434 2.00000
10 -20.9043 2.00000
11 -15.2034 2.00000
12 -14.5633 2.00000
13 -13.9383 2.00000
14 -13.6939 2.00000
15 -12.9832 2.00000
16 -12.8155 2.00000
17 -12.6405 2.00000
18 -11.7489 2.00000
19 -11.7262 2.00000
20 -11.4788 2.00000
21 -11.4397 2.00000
22 -11.4074 2.00000
23 -11.3672 2.00000
24 -11.0143 2.00000
25 -10.9037 2.00000
26 -10.7923 2.00000
27 -10.6457 2.00000
28 -10.3938 2.00000
29 -10.1563 2.00000
30 -9.9310 2.00000
31 -9.7030 2.00000
32 -9.5251 2.00000
33 -9.3762 2.00000
34 -8.9027 2.00000
35 -8.8453 2.00000
36 -8.4594 2.00000
37 -8.0495 2.00000
38 -7.4452 1.99575
39 -4.9407 -0.00000
40 -1.6603 0.00000
41 -1.2785 0.00000
42 0.1364 0.00000
43 0.6502 0.00000
44 1.0821 0.00000
45 1.3254 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8101 2.00000
2 -31.2458 2.00000
3 -30.6155 2.00000
4 -30.5736 2.00000
5 -30.5449 2.00000
6 -29.4374 2.00000
7 -28.7934 2.00000
8 -28.7216 2.00000
9 -28.1450 2.00000
10 -20.9047 2.00000
11 -15.2041 2.00000
12 -14.5643 2.00000
13 -13.9393 2.00000
14 -13.6947 2.00000
15 -12.9843 2.00000
16 -12.8163 2.00000
17 -12.6415 2.00000
18 -11.7499 2.00000
19 -11.7270 2.00000
20 -11.4801 2.00000
21 -11.4413 2.00000
22 -11.4088 2.00000
23 -11.3684 2.00000
24 -11.0158 2.00000
25 -10.9052 2.00000
26 -10.7938 2.00000
27 -10.6469 2.00000
28 -10.3953 2.00000
29 -10.1574 2.00000
30 -9.9323 2.00000
31 -9.7040 2.00000
32 -9.5268 2.00000
33 -9.3773 2.00000
34 -8.9040 2.00000
35 -8.8467 2.00000
36 -8.4610 2.00000
37 -8.0511 2.00000
38 -7.4470 1.99985
39 -4.9423 -0.00000
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band No. band energies occupation
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band No. band energies occupation
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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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27.873 38.907 -0.004 0.001 0.000 -0.007 0.003 0.001
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0.001 0.001 0.003 0.001 8.205 0.006 0.001 15.322
total augmentation occupancy for first ion, spin component: 1
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0.378 -0.233 -0.376 -0.066 -2.095 0.154 0.026 0.748
------------------------ 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 -88.40218 3300.20765 -1202.79680 140.65654 -11.11447 -249.19791
Hartree 1758.07756 5013.71509 853.58286 58.98943 -1.04799 -185.27494
E(xc) -407.87090 -407.94072 -408.38866 0.30874 -0.10985 -0.28245
Local -2744.78017 -9412.72573 -743.98871 -178.28282 25.26096 426.02331
n-local -303.86883 -309.90933 -305.21555 1.52723 4.60273 -0.30175
augment 149.61715 152.69369 151.30983 -2.33372 -1.94426 1.02332
Kinetic 1604.01631 1631.56122 1624.14124 -17.71249 -18.10366 7.94783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1324219 -12.3194981 -11.2771460 3.1529149 -2.4565345 -0.0625984
in kB -21.0404687 -19.7380206 -18.0679876 5.0515288 -3.9358039 -0.1002938
external PRESSURE = -19.6154923 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
-----------------------------------------------------------------------------------------------
0.375E+02 -.263E+02 -.740E+00 -.385E+02 0.288E+02 0.788E+00 0.127E+01 -.274E+01 -.325E+00 0.615E-04 -.598E-04 -.101E-03
-.114E+02 0.564E+02 -.781E+01 0.764E+01 -.641E+02 0.106E+02 0.352E+01 0.706E+01 -.190E+01 -.157E-03 0.619E-04 -.273E-04
0.570E+01 -.187E+02 -.164E+03 -.162E+02 0.163E+01 0.195E+03 0.108E+02 0.168E+02 -.312E+02 -.132E-03 0.452E-04 0.202E-03
0.462E+02 -.204E+03 0.342E+03 -.440E+02 0.230E+03 -.387E+03 -.216E+01 -.264E+02 0.445E+02 0.153E-03 0.135E-03 0.173E-03
-.119E+03 -.208E+03 -.322E+03 0.143E+03 0.234E+03 0.359E+03 -.238E+02 -.264E+02 -.377E+02 -.219E-03 -.124E-03 -.265E-03
0.402E+03 -.446E+02 -.105E+03 -.452E+03 0.349E+02 0.118E+03 0.503E+02 0.945E+01 -.134E+02 0.665E-03 -.147E-03 -.208E-05
0.335E+03 -.343E+02 -.244E+03 -.363E+03 0.585E+02 0.262E+03 0.291E+02 -.247E+02 -.179E+02 0.101E-03 0.342E-03 0.111E-04
0.450E+02 0.251E+03 -.330E+03 -.487E+02 -.282E+03 0.364E+03 0.352E+01 0.304E+02 -.339E+02 0.435E-05 -.816E-04 0.251E-03
-.505E+03 -.169E+03 0.784E+02 0.551E+03 0.186E+03 -.925E+02 -.458E+02 -.163E+02 0.141E+02 0.182E-03 0.246E-03 -.233E-04
0.243E+03 0.203E+03 0.332E+03 -.270E+03 -.220E+03 -.367E+03 0.280E+02 0.172E+02 0.350E+02 -.979E-04 0.427E-05 -.209E-03
-.592E+02 0.222E+02 0.419E+03 0.635E+02 -.258E+02 -.446E+03 -.490E+01 0.519E+01 0.270E+02 -.179E-03 0.164E-03 0.125E-03
-.425E+03 0.174E+03 0.156E+02 0.468E+03 -.182E+03 -.183E+02 -.440E+02 0.770E+01 0.267E+01 -.227E-03 0.167E-03 0.419E-04
-----------------------------------------------------------------------------------------------
-.592E+01 0.267E+01 0.130E+02 -.227E-12 0.568E-13 0.639E-13 0.593E+01 -.268E+01 -.130E+02 0.156E-03 0.753E-03 0.175E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06769 7.63493 5.32211 0.271983 -0.240019 -0.277823
3.49752 3.39000 5.22061 -0.226083 -0.630408 0.843748
4.18625 6.08207 5.34051 0.281241 -0.205932 -0.420038
3.14328 8.42181 3.95659 0.067504 -0.161133 0.021768
3.80913 8.41621 6.48048 -0.072354 -0.173557 -0.096015
1.57600 7.34889 5.71388 -0.003841 -0.229874 -0.010361
2.46537 4.50675 5.87762 0.700574 -0.448021 -0.112591
3.35641 2.30997 6.40480 -0.218747 -0.171562 0.074520
5.37843 6.63191 4.92168 0.338528 0.291493 -0.047253
2.61817 2.82367 4.01194 0.567077 -0.022628 -0.230534
4.02005 4.98633 4.13774 -0.624399 1.645429 0.311291
5.12574 3.17498 5.08475 -1.081483 0.346211 -0.056712
-----------------------------------------------------------------------------------
total drift: 0.011139 -0.008612 0.007046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -61.9951038703 eV
energy without entropy= -62.0067009250 energy(sigma->0) = -61.99896956
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.630 0.922 0.478 2.030
2 0.591 0.876 0.486 1.953
3 1.093 1.755 0.032 2.880
4 1.477 3.741 0.006 5.225
5 1.478 3.739 0.006 5.223
6 1.478 3.743 0.007 5.227
7 1.474 3.743 0.005 5.222
8 1.473 3.756 0.005 5.234
9 1.496 3.645 0.014 5.154
10 1.474 3.750 0.006 5.229
11 1.496 3.631 0.005 5.133
12 1.476 3.734 0.005 5.215
--------------------------------------------------
tot 15.63 37.03 1.06 53.72
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. 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): 182.116
User time (sec): 181.335
System time (sec): 0.780
Elapsed time (sec): 182.275
Maximum memory used (kb): 909736.
Average memory used (kb): N/A
Minor page faults: 165958
Major page faults: 0
Voluntary context switches: 2287