./iterations/neb0_image01_iter23_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 00:10:03
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.300 0.750 0.545- 6 1.58 5 1.58 4 1.58 3 1.73
2 0.287 0.425 0.542- 8 1.58 7 1.58 10 1.59 3 1.74
3 0.352 0.586 0.529- 9 1.45 1 1.73 2 1.74
4 0.315 0.832 0.410- 1 1.58
5 0.385 0.831 0.651- 1 1.58
6 0.148 0.747 0.588- 1 1.58
7 0.145 0.449 0.608- 2 1.58
8 0.368 0.323 0.633- 2 1.58
9 0.488 0.596 0.480- 3 1.45
10 0.269 0.354 0.401- 2 1.59
11 0.528 0.343 0.387- 12 1.42
12 0.641 0.336 0.473- 11 1.42
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.300063790 0.750280170 0.544618000
0.287178810 0.425037360 0.542023990
0.351939770 0.586283850 0.529430540
0.314508320 0.831931250 0.409889870
0.384503740 0.830650250 0.651333110
0.148219250 0.747148790 0.587957200
0.145120220 0.449196980 0.607665530
0.367559630 0.323294940 0.632817930
0.487701640 0.596387890 0.479882740
0.268836920 0.353588340 0.401361180
0.528064160 0.343265380 0.386822490
0.640707480 0.335686590 0.473468150
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)
0.30006379 0.75028017 0.54461800
0.28717881 0.42503736 0.54202399
0.35193977 0.58628385 0.52943054
0.31450832 0.83193125 0.40988987
0.38450374 0.83065025 0.65133311
0.14821925 0.74714879 0.58795720
0.14512022 0.44919698 0.60766553
0.36755963 0.32329494 0.63281793
0.48770164 0.59638789 0.47988274
0.26883692 0.35358834 0.40136118
0.52806416 0.34326538 0.38682249
0.64070748 0.33568659 0.47346815
position of ions in cartesian coordinates (Angst):
3.00063790 7.50280170 5.44618000
2.87178810 4.25037360 5.42023990
3.51939770 5.86283850 5.29430540
3.14508320 8.31931250 4.09889870
3.84503740 8.30650250 6.51333110
1.48219250 7.47148790 5.87957200
1.45120220 4.49196980 6.07665530
3.67559630 3.23294940 6.32817930
4.87701640 5.96387890 4.79882740
2.68836920 3.53588340 4.01361180
5.28064160 3.43265380 3.86822490
6.40707480 3.35686590 4.73468150
--------------------------------------------------------------------------------------------------------
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 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. 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 2292
Maximum index for augmentation-charges 4071 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.8037804E+03 (-0.2577930E+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 = 1600.43397191
-Hartree energ DENC = -7102.46779420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40085536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00655823
eigenvalues EBANDS = -442.39398382
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 803.78035968 eV
energy without entropy = 803.78691791 energy(sigma->0) = 803.78254576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6960909E+03 (-0.6793622E+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 = 1600.43397191
-Hartree energ DENC = -7102.46779420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40085536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00580996
eigenvalues EBANDS = -1138.49727659
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.68943510 eV
energy without entropy = 107.68362514 energy(sigma->0) = 107.68749845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 822
total energy-change (2. order) :-0.1675416E+03 (-0.1670637E+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 = 1600.43397191
-Hartree energ DENC = -7102.46779420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40085536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00622539
eigenvalues EBANDS = -1306.03933783
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85221071 eV
energy without entropy = -59.85843610 energy(sigma->0) = -59.85428584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5100083E+01 (-0.5082099E+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 = 1600.43397191
-Hartree energ DENC = -7102.46779420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40085536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02017709
eigenvalues EBANDS = -1311.15337303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.95229421 eV
energy without entropy = -64.97247131 energy(sigma->0) = -64.95901991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5987035E-01 (-0.5967786E-01)
number of electron 75.9999949 magnetization
augmentation part 11.8917710 magnetization
Broyden mixing:
rms(total) = 0.20624E+01 rms(broyden)= 0.20533E+01
rms(prec ) = 0.23464E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7102.46779420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.40085536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02016342
eigenvalues EBANDS = -1311.21322971
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.01216456 eV
energy without entropy = -65.03232798 energy(sigma->0) = -65.01888570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.5081816E+01 (-0.1764460E+01)
number of electron 75.9999948 magnetization
augmentation part 11.2047609 magnetization
Broyden mixing:
rms(total) = 0.10996E+01 rms(broyden)= 0.10988E+01
rms(prec ) = 0.11602E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3560
1.3560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7190.30546045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.31720265
PAW double counting = 6525.33105224 -6539.47364040
entropy T*S EENTRO = 0.01159633
eigenvalues EBANDS = -1221.97757448
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.93034842 eV
energy without entropy = -59.94194475 energy(sigma->0) = -59.93421386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 910
total energy-change (2. order) : 0.2766695E+00 (-0.1016050E+00)
number of electron 75.9999948 magnetization
augmentation part 11.1549550 magnetization
Broyden mixing:
rms(total) = 0.41663E+00 rms(broyden)= 0.41657E+00
rms(prec ) = 0.45029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4112
1.0770 1.7455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7204.97905847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.38147602
PAW double counting = 8051.86754009 -8064.98248790
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1209.11922070
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65367890 eV
energy without entropy = -59.66527525 energy(sigma->0) = -59.65754435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1137292E-01 (-0.1480614E-01)
number of electron 75.9999948 magnetization
augmentation part 11.1578182 magnetization
Broyden mixing:
rms(total) = 0.13027E+00 rms(broyden)= 0.13025E+00
rms(prec ) = 0.14627E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5348
2.3436 1.1305 1.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7211.56609714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.83760742
PAW double counting = 8860.64006551 -8873.10902673
entropy T*S EENTRO = 0.01159635
eigenvalues EBANDS = -1203.62292709
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64230598 eV
energy without entropy = -59.65390233 energy(sigma->0) = -59.64617143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) :-0.7955554E-02 (-0.2168611E-02)
number of electron 75.9999948 magnetization
augmentation part 11.1577164 magnetization
Broyden mixing:
rms(total) = 0.34473E-01 rms(broyden)= 0.34405E-01
rms(prec ) = 0.41221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4310
2.4095 1.4361 1.0233 0.8551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7215.97408505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.11474481
PAW double counting = 9157.54264537 -9169.74729350
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1199.76434523
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65026154 eV
energy without entropy = -59.66185790 energy(sigma->0) = -59.65412699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.1538061E-02 (-0.4555765E-03)
number of electron 75.9999948 magnetization
augmentation part 11.1558171 magnetization
Broyden mixing:
rms(total) = 0.19208E-01 rms(broyden)= 0.19206E-01
rms(prec ) = 0.24164E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4446
2.4231 1.7803 1.0142 1.0142 0.9915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7217.00756968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.15802288
PAW double counting = 9144.62363462 -9156.81046208
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1198.79349740
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65179960 eV
energy without entropy = -59.66339596 energy(sigma->0) = -59.65566505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 765
total energy-change (2. order) :-0.1650762E-02 (-0.1528755E-03)
number of electron 75.9999948 magnetization
augmentation part 11.1559477 magnetization
Broyden mixing:
rms(total) = 0.69946E-02 rms(broyden)= 0.69823E-02
rms(prec ) = 0.11637E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
2.3208 2.3208 1.1562 1.0212 1.0097 1.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7217.65628904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17200944
PAW double counting = 9116.31782938 -9128.49646314
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1198.16860905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65345036 eV
energy without entropy = -59.66504672 energy(sigma->0) = -59.65731581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1357547E-02 (-0.3086297E-04)
number of electron 75.9999948 magnetization
augmentation part 11.1558010 magnetization
Broyden mixing:
rms(total) = 0.26973E-02 rms(broyden)= 0.26934E-02
rms(prec ) = 0.66462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5609
2.8892 2.4557 1.5182 1.1169 0.9982 0.9742 0.9742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7218.18458561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.18431727
PAW double counting = 9102.79977328 -9114.97763395
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1197.65475096
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65480790 eV
energy without entropy = -59.66640427 energy(sigma->0) = -59.65867336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 834
total energy-change (2. order) :-0.1319635E-02 (-0.1491734E-04)
number of electron 75.9999948 magnetization
augmentation part 11.1555896 magnetization
Broyden mixing:
rms(total) = 0.24715E-02 rms(broyden)= 0.24709E-02
rms(prec ) = 0.44026E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5157
2.7593 2.3743 1.8886 1.1201 1.0151 1.0151 0.9767 0.9767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7218.67177666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19301895
PAW double counting = 9096.18811502 -9108.36537370
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1197.17818321
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65612754 eV
energy without entropy = -59.66772390 energy(sigma->0) = -59.65999299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) :-0.7582772E-03 (-0.7054016E-05)
number of electron 75.9999948 magnetization
augmentation part 11.1554618 magnetization
Broyden mixing:
rms(total) = 0.98771E-03 rms(broyden)= 0.98685E-03
rms(prec ) = 0.26175E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5834
3.1420 2.3986 2.3547 1.3600 0.9666 0.9666 1.0775 1.0775 0.9070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7218.88957219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19489627
PAW double counting = 9102.20517582 -9114.38174853
entropy T*S EENTRO = 0.01159636
eigenvalues EBANDS = -1196.96370926
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65688582 eV
energy without entropy = -59.66848218 energy(sigma->0) = -59.66075127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 775
total energy-change (2. order) :-0.5219551E-03 (-0.6055047E-05)
number of electron 75.9999948 magnetization
augmentation part 11.1555568 magnetization
Broyden mixing:
rms(total) = 0.72914E-03 rms(broyden)= 0.72804E-03
rms(prec ) = 0.14035E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6750
4.1061 2.6236 2.2951 1.7387 0.9603 0.9603 1.0575 1.0575 1.0507 0.9005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.12956955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19584244
PAW double counting = 9102.89265786 -9115.06836357
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.72604701
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65740777 eV
energy without entropy = -59.66900414 energy(sigma->0) = -59.66127323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1413733E-03 (-0.1200019E-05)
number of electron 75.9999948 magnetization
augmentation part 11.1555626 magnetization
Broyden mixing:
rms(total) = 0.42621E-03 rms(broyden)= 0.42580E-03
rms(prec ) = 0.87195E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7428
4.9481 2.8631 2.4294 1.8477 0.9616 0.9616 1.1553 1.1553 1.1361 0.9658
0.7466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.20612886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19584497
PAW double counting = 9102.65494195 -9114.83089550
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.64938377
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65754915 eV
energy without entropy = -59.66914551 energy(sigma->0) = -59.66141460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 578
total energy-change (2. order) :-0.1231502E-03 (-0.8166801E-06)
number of electron 75.9999948 magnetization
augmentation part 11.1555275 magnetization
Broyden mixing:
rms(total) = 0.31971E-03 rms(broyden)= 0.31951E-03
rms(prec ) = 0.53979E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8059
5.8276 2.7910 2.4231 2.0452 1.5481 0.9596 0.9596 1.2521 1.0417 1.0417
0.9541 0.8263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.24123321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19590167
PAW double counting = 9103.18790080 -9115.36417056
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.61414306
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65767230 eV
energy without entropy = -59.66926866 energy(sigma->0) = -59.66153775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 588
total energy-change (2. order) :-0.7184634E-04 (-0.3877990E-06)
number of electron 75.9999948 magnetization
augmentation part 11.1555245 magnetization
Broyden mixing:
rms(total) = 0.11084E-03 rms(broyden)= 0.11078E-03
rms(prec ) = 0.26908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9479
6.9789 3.3156 2.6883 2.4624 1.7259 0.9593 0.9593 1.1969 1.1969 1.0540
0.9967 0.9967 0.7916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.25257231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19589148
PAW double counting = 9102.46414414 -9114.64054213
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.60273739
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65774414 eV
energy without entropy = -59.66934051 energy(sigma->0) = -59.66160960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 560
total energy-change (2. order) :-0.4495377E-04 (-0.2972979E-06)
number of electron 75.9999948 magnetization
augmentation part 11.1555309 magnetization
Broyden mixing:
rms(total) = 0.11452E-03 rms(broyden)= 0.11449E-03
rms(prec ) = 0.15636E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9517
7.1984 3.5885 2.5733 2.1498 2.1498 1.3867 1.3867 0.9611 0.9611 1.1120
1.1120 1.0177 0.9340 0.7928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.25521683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19570492
PAW double counting = 9102.21287863 -9114.38922417
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.60000371
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65778910 eV
energy without entropy = -59.66938546 energy(sigma->0) = -59.66165455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 470
total energy-change (2. order) :-0.1383320E-04 (-0.8598902E-07)
number of electron 75.9999948 magnetization
augmentation part 11.1555237 magnetization
Broyden mixing:
rms(total) = 0.57914E-04 rms(broyden)= 0.57861E-04
rms(prec ) = 0.84743E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0162
7.7911 4.1625 2.7071 2.3711 2.3711 1.5968 0.9589 0.9589 1.2273 1.2273
1.0928 1.0928 0.9444 0.9444 0.7963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.25645706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19571567
PAW double counting = 9102.56465458 -9114.74090539
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.59888279
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65780293 eV
energy without entropy = -59.66939930 energy(sigma->0) = -59.66166838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 467
total energy-change (2. order) :-0.5663450E-05 (-0.4871211E-07)
number of electron 75.9999948 magnetization
augmentation part 11.1555237 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1600.43397191
-Hartree energ DENC = -7219.25657060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19568511
PAW double counting = 9102.45434719 -9114.63056778
entropy T*S EENTRO = 0.01159637
eigenvalues EBANDS = -1196.59877457
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.65780859 eV
energy without entropy = -59.66940496 energy(sigma->0) = -59.66167405
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -95.6443 2 -95.8084 3 -75.2375 4 -85.6151 5 -85.6144
6 -85.7667 7 -85.8086 8 -85.7645 9 -86.2344 10 -85.7232
11 -87.3647 12 -87.2473
E-fermi : -6.5188 XC(G=0): -2.2099 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.1136 2.00000
2 -30.6401 2.00000
3 -30.4195 2.00000
4 -30.3201 2.00000
5 -29.7686 2.00000
6 -29.6989 2.00000
7 -29.6824 2.00000
8 -29.5606 2.00000
9 -26.9702 2.00000
10 -20.7182 2.00000
11 -14.7589 2.00000
12 -14.6184 2.00000
13 -13.9316 2.00000
14 -13.0107 2.00000
15 -12.6242 2.00000
16 -12.1753 2.00000
17 -12.1242 2.00000
18 -11.9885 2.00000
19 -11.9487 2.00000
20 -11.9305 2.00000
21 -11.8617 2.00000
22 -10.9469 2.00000
23 -10.7915 2.00000
24 -10.6713 2.00000
25 -10.6529 2.00000
26 -10.5779 2.00000
27 -10.5643 2.00000
28 -10.5157 2.00000
29 -10.1519 2.00000
30 -9.9809 2.00000
31 -9.8849 2.00000
32 -9.8086 2.00000
33 -9.5990 2.00000
34 -9.4844 2.00000
35 -8.8444 2.00000
36 -8.6384 2.00000
37 -8.5982 2.00000
38 -6.6863 1.99806
39 -5.2794 -0.00000
40 -2.4829 -0.00000
41 -0.6845 0.00000
42 0.8853 0.00000
43 0.9259 0.00000
44 1.3304 0.00000
45 1.4550 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.1150 2.00000
2 -30.6414 2.00000
3 -30.4208 2.00000
4 -30.3215 2.00000
5 -29.7697 2.00000
6 -29.7003 2.00000
7 -29.6838 2.00000
8 -29.5619 2.00000
9 -26.9718 2.00000
10 -20.7186 2.00000
11 -14.7593 2.00000
12 -14.6195 2.00000
13 -13.9325 2.00000
14 -13.0118 2.00000
15 -12.6251 2.00000
16 -12.1764 2.00000
17 -12.1251 2.00000
18 -11.9894 2.00000
19 -11.9496 2.00000
20 -11.9317 2.00000
21 -11.8631 2.00000
22 -10.9483 2.00000
23 -10.7930 2.00000
24 -10.6724 2.00000
25 -10.6544 2.00000
26 -10.5792 2.00000
27 -10.5655 2.00000
28 -10.5166 2.00000
29 -10.1536 2.00000
30 -9.9820 2.00000
31 -9.8865 2.00000
32 -9.8101 2.00000
33 -9.6010 2.00000
34 -9.4858 2.00000
35 -8.8462 2.00000
36 -8.6409 2.00000
37 -8.6005 2.00000
38 -6.6876 2.00100
39 -5.2832 -0.00000
40 -2.4898 -0.00000
41 -0.6253 0.00000
42 0.6918 0.00000
43 0.9683 0.00000
44 1.2916 0.00000
45 1.4794 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.1152 2.00000
2 -30.6412 2.00000
3 -30.4208 2.00000
4 -30.3212 2.00000
5 -29.7698 2.00000
6 -29.7005 2.00000
7 -29.6837 2.00000
8 -29.5622 2.00000
9 -26.9714 2.00000
10 -20.7186 2.00000
11 -14.7597 2.00000
12 -14.6191 2.00000
13 -13.9320 2.00000
14 -13.0113 2.00000
15 -12.6252 2.00000
16 -12.1767 2.00000
17 -12.1231 2.00000
18 -11.9897 2.00000
19 -11.9507 2.00000
20 -11.9328 2.00000
21 -11.8629 2.00000
22 -10.9481 2.00000
23 -10.7885 2.00000
24 -10.6722 2.00000
25 -10.6524 2.00000
26 -10.5817 2.00000
27 -10.5661 2.00000
28 -10.5194 2.00000
29 -10.1535 2.00000
30 -9.9829 2.00000
31 -9.8871 2.00000
32 -9.8097 2.00000
33 -9.6004 2.00000
34 -9.4863 2.00000
35 -8.8473 2.00000
36 -8.6405 2.00000
37 -8.6005 2.00000
38 -6.6875 2.00057
39 -5.2844 -0.00000
40 -2.4838 -0.00000
41 -0.4833 0.00000
42 0.1705 0.00000
43 1.0854 0.00000
44 1.4989 0.00000
45 1.5959 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.1154 2.00000
2 -30.6413 2.00000
3 -30.4208 2.00000
4 -30.3214 2.00000
5 -29.7698 2.00000
6 -29.7003 2.00000
7 -29.6838 2.00000
8 -29.5621 2.00000
9 -26.9712 2.00000
10 -20.7185 2.00000
11 -14.7592 2.00000
12 -14.6192 2.00000
13 -13.9323 2.00000
14 -13.0117 2.00000
15 -12.6251 2.00000
16 -12.1767 2.00000
17 -12.1251 2.00000
18 -11.9896 2.00000
19 -11.9495 2.00000
20 -11.9324 2.00000
21 -11.8633 2.00000
22 -10.9484 2.00000
23 -10.7929 2.00000
24 -10.6725 2.00000
25 -10.6541 2.00000
26 -10.5790 2.00000
27 -10.5656 2.00000
28 -10.5168 2.00000
29 -10.1533 2.00000
30 -9.9822 2.00000
31 -9.8862 2.00000
32 -9.8099 2.00000
33 -9.6009 2.00000
34 -9.4861 2.00000
35 -8.8460 2.00000
36 -8.6402 2.00000
37 -8.6001 2.00000
38 -6.6880 2.00176
39 -5.2842 -0.00000
40 -2.4855 -0.00000
41 -0.6241 0.00000
42 0.6823 0.00000
43 0.9643 0.00000
44 1.1341 0.00000
45 1.6019 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.1149 2.00000
2 -30.6413 2.00000
3 -30.4205 2.00000
4 -30.3213 2.00000
5 -29.7696 2.00000
6 -29.7004 2.00000
7 -29.6838 2.00000
8 -29.5620 2.00000
9 -26.9716 2.00000
10 -20.7185 2.00000
11 -14.7597 2.00000
12 -14.6191 2.00000
13 -13.9319 2.00000
14 -13.0112 2.00000
15 -12.6250 2.00000
16 -12.1765 2.00000
17 -12.1231 2.00000
18 -11.9896 2.00000
19 -11.9507 2.00000
20 -11.9325 2.00000
21 -11.8629 2.00000
22 -10.9481 2.00000
23 -10.7885 2.00000
24 -10.6720 2.00000
25 -10.6521 2.00000
26 -10.5817 2.00000
27 -10.5661 2.00000
28 -10.5197 2.00000
29 -10.1534 2.00000
30 -9.9826 2.00000
31 -9.8868 2.00000
32 -9.8093 2.00000
33 -9.6005 2.00000
34 -9.4863 2.00000
35 -8.8474 2.00000
36 -8.6404 2.00000
37 -8.6006 2.00000
38 -6.6871 1.99973
39 -5.2836 -0.00000
40 -2.4888 -0.00000
41 -0.4353 0.00000
42 0.2914 0.00000
43 0.9554 0.00000
44 1.1311 0.00000
45 1.4265 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.1151 2.00000
2 -30.6412 2.00000
3 -30.4208 2.00000
4 -30.3212 2.00000
5 -29.7696 2.00000
6 -29.7004 2.00000
7 -29.6838 2.00000
8 -29.5619 2.00000
9 -26.9715 2.00000
10 -20.7185 2.00000
11 -14.7598 2.00000
12 -14.6193 2.00000
13 -13.9318 2.00000
14 -13.0115 2.00000
15 -12.6251 2.00000
16 -12.1764 2.00000
17 -12.1231 2.00000
18 -11.9895 2.00000
19 -11.9508 2.00000
20 -11.9327 2.00000
21 -11.8630 2.00000
22 -10.9483 2.00000
23 -10.7886 2.00000
24 -10.6718 2.00000
25 -10.6519 2.00000
26 -10.5818 2.00000
27 -10.5662 2.00000
28 -10.5196 2.00000
29 -10.1535 2.00000
30 -9.9829 2.00000
31 -9.8870 2.00000
32 -9.8091 2.00000
33 -9.6005 2.00000
34 -9.4861 2.00000
35 -8.8473 2.00000
36 -8.6404 2.00000
37 -8.6003 2.00000
38 -6.6871 1.99985
39 -5.2838 -0.00000
40 -2.4845 -0.00000
41 -0.4311 0.00000
42 0.2748 0.00000
43 0.9255 0.00000
44 1.1125 0.00000
45 1.3158 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.1152 2.00000
2 -30.6412 2.00000
3 -30.4208 2.00000
4 -30.3213 2.00000
5 -29.7697 2.00000
6 -29.6999 2.00000
7 -29.6837 2.00000
8 -29.5622 2.00000
9 -26.9714 2.00000
10 -20.7185 2.00000
11 -14.7593 2.00000
12 -14.6191 2.00000
13 -13.9322 2.00000
14 -13.0117 2.00000
15 -12.6250 2.00000
16 -12.1765 2.00000
17 -12.1251 2.00000
18 -11.9895 2.00000
19 -11.9494 2.00000
20 -11.9319 2.00000
21 -11.8632 2.00000
22 -10.9483 2.00000
23 -10.7928 2.00000
24 -10.6722 2.00000
25 -10.6545 2.00000
26 -10.5790 2.00000
27 -10.5659 2.00000
28 -10.5164 2.00000
29 -10.1531 2.00000
30 -9.9824 2.00000
31 -9.8864 2.00000
32 -9.8101 2.00000
33 -9.6004 2.00000
34 -9.4858 2.00000
35 -8.8464 2.00000
36 -8.6401 2.00000
37 -8.6003 2.00000
38 -6.6880 2.00185
39 -5.2840 -0.00000
40 -2.4899 -0.00000
41 -0.5731 0.00000
42 0.8330 0.00000
43 0.9229 0.00000
44 1.0389 0.00000
45 1.2959 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.1139 2.00000
2 -30.6403 2.00000
3 -30.4198 2.00000
4 -30.3201 2.00000
5 -29.7686 2.00000
6 -29.6994 2.00000
7 -29.6827 2.00000
8 -29.5608 2.00000
9 -26.9703 2.00000
10 -20.7183 2.00000
11 -14.7594 2.00000
12 -14.6185 2.00000
13 -13.9314 2.00000
14 -13.0107 2.00000
15 -12.6244 2.00000
16 -12.1757 2.00000
17 -12.1225 2.00000
18 -11.9886 2.00000
19 -11.9500 2.00000
20 -11.9312 2.00000
21 -11.8619 2.00000
22 -10.9473 2.00000
23 -10.7876 2.00000
24 -10.6707 2.00000
25 -10.6512 2.00000
26 -10.5809 2.00000
27 -10.5653 2.00000
28 -10.5187 2.00000
29 -10.1523 2.00000
30 -9.9817 2.00000
31 -9.8859 2.00000
32 -9.8078 2.00000
33 -9.5994 2.00000
34 -9.4848 2.00000
35 -8.8460 2.00000
36 -8.6387 2.00000
37 -8.5988 2.00000
38 -6.6859 1.99719
39 -5.2814 -0.00000
40 -2.4869 -0.00000
41 -0.3902 0.00000
42 0.3811 0.00000
43 1.0491 0.00000
44 1.1876 0.00000
45 1.2738 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.841 27.691 0.003 -0.000 0.001 0.006 -0.000 0.002
27.691 38.652 0.004 -0.000 0.001 0.008 -0.000 0.003
0.003 0.004 4.377 -0.000 0.001 8.167 -0.000 0.001
-0.000 -0.000 -0.000 4.379 -0.001 -0.000 8.171 -0.001
0.001 0.001 0.001 -0.001 4.381 0.001 -0.001 8.174
0.006 0.008 8.167 -0.000 0.001 15.249 -0.001 0.003
-0.000 -0.000 -0.000 8.171 -0.001 -0.001 15.256 -0.002
0.002 0.003 0.001 -0.001 8.174 0.003 -0.002 15.262
total augmentation occupancy for first ion, spin component: 1
13.256 -7.156 1.132 0.161 -0.479 -0.523 -0.072 0.217
-7.156 4.063 -0.814 -0.109 0.327 0.360 0.047 -0.143
1.132 -0.814 5.867 -0.124 0.448 -1.896 0.058 -0.206
0.161 -0.109 -0.124 6.186 0.017 0.058 -2.112 -0.004
-0.479 0.327 0.448 0.017 6.249 -0.206 -0.004 -2.144
-0.523 0.360 -1.896 0.058 -0.206 0.637 -0.026 0.092
-0.072 0.047 0.058 -2.112 -0.004 -0.026 0.756 0.002
0.217 -0.143 -0.206 -0.004 -2.144 0.092 0.002 0.768
------------------------ 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 988.48278 1914.93852 -1302.99221 -302.61286 164.74426 -352.17005
Hartree 2679.59608 3796.93882 742.72130 -252.29553 148.29968 -327.53443
E(xc) -407.53824 -408.41218 -408.28891 -0.01939 0.00127 -0.07267
Local -4710.48920 -6841.99939 -539.05346 552.86763 -315.64862 694.76777
n-local -300.49517 -308.26720 -309.73335 -0.06395 -0.52077 2.65204
augment 143.57322 157.60357 151.00957 0.31219 0.55282 -4.25800
Kinetic 1577.65948 1656.14034 1635.75415 1.09422 2.96727 -13.04180
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1324128 -12.9788854 -10.5042784 -0.7176885 0.3959164 0.3428563
in kB -14.6317448 -20.7944760 -16.8297168 -1.1498642 0.6343283 0.5493167
external PRESSURE = -17.4186459 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
-----------------------------------------------------------------------------------------------
0.182E+02 -.402E+02 -.117E+02 -.188E+02 0.398E+02 0.118E+02 0.526E+00 0.540E+00 -.132E+00 0.190E-04 0.264E-04 0.217E-04
0.390E+02 0.142E+02 -.245E+02 -.404E+02 -.138E+02 0.249E+02 0.131E+01 -.303E+00 -.520E+00 0.638E-05 0.244E-04 0.508E-05
0.665E+02 -.180E+02 -.512E+02 -.789E+02 0.170E+02 0.577E+02 0.124E+02 0.842E+00 -.646E+01 0.142E-03 0.608E-04 -.992E-05
0.122E+02 -.228E+03 0.333E+03 -.763E+01 0.255E+03 -.375E+03 -.458E+01 -.263E+02 0.422E+02 0.811E-04 0.747E-04 -.102E-05
-.172E+03 -.220E+03 -.298E+03 0.199E+03 0.246E+03 0.332E+03 -.267E+02 -.259E+02 -.335E+02 0.116E-03 -.209E-04 -.170E-04
0.375E+03 -.117E+03 -.118E+03 -.423E+03 0.116E+03 0.132E+03 0.483E+02 0.448E+00 -.138E+02 -.429E-04 -.663E-04 0.334E-04
0.368E+03 0.573E+02 -.188E+03 -.414E+03 -.503E+02 0.209E+03 0.449E+02 -.697E+01 -.208E+02 -.151E-03 0.788E-04 0.105E-03
-.890E+02 0.251E+03 -.320E+03 0.114E+03 -.283E+03 0.349E+03 -.249E+02 0.329E+02 -.287E+02 0.570E-04 0.528E-05 -.102E-03
-.390E+03 -.123E+03 0.119E+03 0.431E+03 0.125E+03 -.134E+03 -.415E+02 -.214E+01 0.150E+02 0.471E-03 0.288E-04 -.429E-04
0.188E+03 0.190E+03 0.340E+03 -.194E+03 -.212E+03 -.384E+03 0.599E+01 0.226E+02 0.434E+02 0.106E-03 -.351E-04 -.940E-04
-.352E+01 0.123E+03 0.357E+03 -.243E+02 -.122E+03 -.380E+03 0.279E+02 -.110E+01 0.235E+02 -.170E-03 0.205E-04 -.186E-03
-.427E+03 0.115E+03 -.135E+03 0.456E+03 -.117E+03 0.158E+03 -.294E+02 0.214E+01 -.225E+02 -.213E-03 0.242E-03 -.117E-03
-----------------------------------------------------------------------------------------------
-.144E+02 0.330E+01 0.232E+01 0.000E+00 -.128E-12 0.568E-13 0.144E+02 -.329E+01 -.232E+01 0.421E-03 0.439E-03 -.405E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.00064 7.50280 5.44618 -0.099751 0.110076 0.019867
2.87179 4.25037 5.42024 -0.067177 0.150509 -0.114584
3.51940 5.86284 5.29431 0.010121 -0.144197 0.038685
3.14508 8.31931 4.09890 0.031266 -0.120974 -0.218218
3.84504 8.30650 6.51333 0.139738 -0.060061 0.205385
1.48219 7.47149 5.87957 -0.193497 -0.066591 0.078646
1.45120 4.49197 6.07666 -0.124686 0.073106 0.007288
3.67560 3.23295 6.32818 0.206094 0.226782 0.047091
4.87702 5.96388 4.79883 -0.042869 -0.158785 0.045991
2.68837 3.53588 4.01361 -0.070935 0.122786 -0.047649
5.28064 3.43265 3.86822 0.099744 -0.132197 -0.068511
6.40707 3.35687 4.73468 0.111950 -0.000454 0.006009
-----------------------------------------------------------------------------------
total drift: 0.034696 0.015553 -0.004839
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -59.6578085923 eV
energy without entropy= -59.6694049588 energy(sigma->0) = -59.66167405
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.626 0.963 0.517 2.106
2 0.623 0.949 0.504 2.076
3 0.977 2.089 0.019 3.085
4 1.475 3.751 0.006 5.232
5 1.475 3.752 0.006 5.232
6 1.475 3.751 0.006 5.232
7 1.475 3.750 0.006 5.231
8 1.475 3.749 0.006 5.230
9 1.492 3.638 0.010 5.140
10 1.475 3.748 0.006 5.230
11 1.510 3.541 0.011 5.062
12 1.510 3.537 0.010 5.057
--------------------------------------------------
tot 15.59 37.22 1.11 53.91
total amount of memory used by VASP MPI-rank0 241675. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1627. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 177.492
User time (sec): 176.024
System time (sec): 1.468
Elapsed time (sec): 177.844
Maximum memory used (kb): 913004.
Average memory used (kb): N/A
Minor page faults: 164766
Major page faults: 0
Voluntary context switches: 4025