./iterations/neb0_image07_iter61_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:24:27
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 0.308 0.762 0.533- 6 1.57 5 1.58 4 1.58 3 1.90
2 0.347 0.337 0.522- 8 1.59 10 1.60 7 1.63 12 1.67 11 2.03
3 0.421 0.610 0.535- 9 1.38 11 1.63 1 1.90
4 0.315 0.840 0.396- 1 1.58
5 0.377 0.844 0.649- 1 1.58
6 0.158 0.736 0.572- 1 1.57
7 0.246 0.448 0.586- 2 1.63
8 0.339 0.233 0.642- 2 1.59
9 0.540 0.666 0.492- 3 1.38
10 0.261 0.280 0.400- 2 1.60
11 0.401 0.501 0.416- 3 1.63 2 2.03
12 0.512 0.316 0.505- 2 1.67
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.307711390 0.761736760 0.533196780
0.347091120 0.337007390 0.521922790
0.421014150 0.609515020 0.535277080
0.314902150 0.840123250 0.395754390
0.377449200 0.844058670 0.648841850
0.157601040 0.735794760 0.571823740
0.246303760 0.448302220 0.585529420
0.338583610 0.232581420 0.641884070
0.539551560 0.666411450 0.492372520
0.261079260 0.279937500 0.400000030
0.400746870 0.501449130 0.415564390
0.512369620 0.315834210 0.505103700
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)
0.30771139 0.76173676 0.53319678
0.34709112 0.33700739 0.52192279
0.42101415 0.60951502 0.53527708
0.31490215 0.84012325 0.39575439
0.37744920 0.84405867 0.64884185
0.15760104 0.73579476 0.57182374
0.24630376 0.44830222 0.58552942
0.33858361 0.23258142 0.64188407
0.53955156 0.66641145 0.49237252
0.26107926 0.27993750 0.40000003
0.40074687 0.50144913 0.41556439
0.51236962 0.31583421 0.50510370
position of ions in cartesian coordinates (Angst):
3.07711390 7.61736760 5.33196780
3.47091120 3.37007390 5.21922790
4.21014150 6.09515020 5.35277080
3.14902150 8.40123250 3.95754390
3.77449200 8.44058670 6.48841850
1.57601040 7.35794760 5.71823740
2.46303760 4.48302220 5.85529420
3.38583610 2.32581420 6.41884070
5.39551560 6.66411450 4.92372520
2.61079260 2.79937500 4.00000030
4.00746870 5.01449130 4.15564390
5.12369620 3.15834210 5.05103700
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2272
Maximum index for augmentation-charges 4062 (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) : 0.7903086E+03 (-0.2598180E+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 = 1994.08523579
-Hartree energ DENC = -7494.06419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55287536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02444162
eigenvalues EBANDS = -458.10364293
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.30858020 eV
energy without entropy = 790.28413858 energy(sigma->0) = 790.30043299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6894166E+03 (-0.6723683E+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 = 1994.08523579
-Hartree energ DENC = -7494.06419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55287536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00212061
eigenvalues EBANDS = -1147.49792419
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.89197793 eV
energy without entropy = 100.88985732 energy(sigma->0) = 100.89127106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 811
total energy-change (2. order) :-0.1633314E+03 (-0.1628709E+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 = 1994.08523579
-Hartree energ DENC = -7494.06419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55287536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01231889
eigenvalues EBANDS = -1310.83956355
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.43946316 eV
energy without entropy = -62.45178204 energy(sigma->0) = -62.44356945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4861995E+01 (-0.4835053E+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 = 1994.08523579
-Hartree energ DENC = -7494.06419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55287536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159818
eigenvalues EBANDS = -1315.70083742
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.30145773 eV
energy without entropy = -67.31305591 energy(sigma->0) = -67.30532379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5634411E-01 (-0.5622397E-01)
number of electron 76.0000021 magnetization
augmentation part 12.0530637 magnetization
Broyden mixing:
rms(total) = 0.19187E+01 rms(broyden)= 0.19147E+01
rms(prec ) = 0.22398E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7494.06419829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55287536
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159642
eigenvalues EBANDS = -1315.75717977
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.35780184 eV
energy without entropy = -67.36939826 energy(sigma->0) = -67.36166731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5038831E+01 (-0.1959529E+01)
number of electron 76.0000020 magnetization
augmentation part 11.1917694 magnetization
Broyden mixing:
rms(total) = 0.10359E+01 rms(broyden)= 0.10350E+01
rms(prec ) = 0.10976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
1.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7591.31497957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11902147
PAW double counting = 6461.86559505 -6476.59864222
entropy T*S EENTRO = 0.01159658
eigenvalues EBANDS = -1217.21930125
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.31897036 eV
energy without entropy = -62.33056694 energy(sigma->0) = -62.32283588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2015265E+00 (-0.1447135E+00)
number of electron 76.0000020 magnetization
augmentation part 11.1776921 magnetization
Broyden mixing:
rms(total) = 0.40670E+00 rms(broyden)= 0.40663E+00
rms(prec ) = 0.45384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2851
1.0592 1.5109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7599.47620979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79506452
PAW double counting = 7717.43724575 -7730.71055234
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1210.99232806
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11744382 eV
energy without entropy = -62.12904035 energy(sigma->0) = -62.12130933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5495941E-01 (-0.1443892E-01)
number of electron 76.0000020 magnetization
augmentation part 11.1725728 magnetization
Broyden mixing:
rms(total) = 0.16031E+00 rms(broyden)= 0.16026E+00
rms(prec ) = 0.18996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4272
2.2043 0.9431 1.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7604.70709535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19492783
PAW double counting = 8367.20348767 -8379.70994552
entropy T*S EENTRO = 0.01159651
eigenvalues EBANDS = -1206.87319511
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.06248441 eV
energy without entropy = -62.07408092 energy(sigma->0) = -62.06634991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1410241E-01 (-0.3883879E-02)
number of electron 76.0000020 magnetization
augmentation part 11.1736032 magnetization
Broyden mixing:
rms(total) = 0.38555E-01 rms(broyden)= 0.38503E-01
rms(prec ) = 0.65704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3949
2.3801 1.2474 1.1080 0.8442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7608.06310852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46219380
PAW double counting = 8721.60786714 -8733.68187392
entropy T*S EENTRO = 0.01159652
eigenvalues EBANDS = -1204.20279660
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04838200 eV
energy without entropy = -62.05997852 energy(sigma->0) = -62.05224751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.4071359E-02 (-0.1288865E-02)
number of electron 76.0000020 magnetization
augmentation part 11.1681561 magnetization
Broyden mixing:
rms(total) = 0.23656E-01 rms(broyden)= 0.23640E-01
rms(prec ) = 0.43207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.4472 1.7914 0.9596 0.9596 0.8617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.58473058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55904637
PAW double counting = 8757.28741041 -8769.30136340
entropy T*S EENTRO = 0.01159653
eigenvalues EBANDS = -1202.83400955
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04431064 eV
energy without entropy = -62.05590717 energy(sigma->0) = -62.04817615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7922103E-03 (-0.3133325E-03)
number of electron 76.0000020 magnetization
augmentation part 11.1691535 magnetization
Broyden mixing:
rms(total) = 0.99901E-02 rms(broyden)= 0.99699E-02
rms(prec ) = 0.26470E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4550
2.5533 2.1313 0.8943 1.0779 1.0367 1.0367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.90546786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56984002
PAW double counting = 8721.70993439 -8733.70804546
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1202.53911566
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04351843 eV
energy without entropy = -62.05511499 energy(sigma->0) = -62.04738395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.1506560E-02 (-0.1942754E-03)
number of electron 76.0000020 magnetization
augmentation part 11.1692127 magnetization
Broyden mixing:
rms(total) = 0.75332E-02 rms(broyden)= 0.75276E-02
rms(prec ) = 0.17023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
2.8505 2.3099 1.4724 0.9593 0.9593 0.9059 0.9059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7610.01247850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57151535
PAW double counting = 8700.26899465 -8712.27234155
entropy T*S EENTRO = 0.01159676
eigenvalues EBANDS = -1202.43005126
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04502499 eV
energy without entropy = -62.05662175 energy(sigma->0) = -62.04889058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.2580277E-02 (-0.1086924E-03)
number of electron 76.0000020 magnetization
augmentation part 11.1691353 magnetization
Broyden mixing:
rms(total) = 0.70260E-02 rms(broyden)= 0.70118E-02
rms(prec ) = 0.11086E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6116
3.7097 2.4501 1.9046 1.0593 1.0593 0.9396 0.8850 0.8850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.93226323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56319607
PAW double counting = 8696.01717717 -8708.02649866
entropy T*S EENTRO = 0.01159736
eigenvalues EBANDS = -1202.49855354
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04760527 eV
energy without entropy = -62.05920262 energy(sigma->0) = -62.05147105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2092345E-02 (-0.5687073E-04)
number of electron 76.0000020 magnetization
augmentation part 11.1684992 magnetization
Broyden mixing:
rms(total) = 0.37275E-02 rms(broyden)= 0.37256E-02
rms(prec ) = 0.63894E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5948
4.0324 2.4401 2.1486 1.0691 1.0691 0.8949 0.8949 0.9698 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.89110560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55996296
PAW double counting = 8703.79192167 -8715.80457344
entropy T*S EENTRO = 0.01159800
eigenvalues EBANDS = -1202.53524078
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.04969761 eV
energy without entropy = -62.06129561 energy(sigma->0) = -62.05356361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1430401E-02 (-0.1604750E-04)
number of electron 76.0000020 magnetization
augmentation part 11.1688573 magnetization
Broyden mixing:
rms(total) = 0.17585E-02 rms(broyden)= 0.17574E-02
rms(prec ) = 0.36558E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7063
4.8921 2.6047 2.2651 1.2503 1.2503 1.0646 1.0646 0.9082 0.8813 0.8813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.80193810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55409740
PAW double counting = 8713.67896437 -8725.68815326
entropy T*S EENTRO = 0.01159801
eigenvalues EBANDS = -1202.62343601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05112801 eV
energy without entropy = -62.06272603 energy(sigma->0) = -62.05499402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.6633402E-03 (-0.3566594E-05)
number of electron 76.0000020 magnetization
augmentation part 11.1688264 magnetization
Broyden mixing:
rms(total) = 0.12469E-02 rms(broyden)= 0.12465E-02
rms(prec ) = 0.23691E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
6.2843 3.0102 2.4046 2.0420 0.9298 1.0517 1.0517 1.0117 1.0117 0.8953
0.8953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.79229184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55276447
PAW double counting = 8715.10369309 -8727.11392530
entropy T*S EENTRO = 0.01159805
eigenvalues EBANDS = -1202.63136940
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05179136 eV
energy without entropy = -62.06338941 energy(sigma->0) = -62.05565737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5608857E-03 (-0.4461482E-05)
number of electron 76.0000020 magnetization
augmentation part 11.1689163 magnetization
Broyden mixing:
rms(total) = 0.86829E-03 rms(broyden)= 0.86804E-03
rms(prec ) = 0.12300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9163
6.8375 3.2101 2.4324 2.2289 1.2962 1.1498 1.1498 0.9111 0.9723 0.9723
0.9178 0.9178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.78068894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55184504
PAW double counting = 8715.49387891 -8727.50411245
entropy T*S EENTRO = 0.01159799
eigenvalues EBANDS = -1202.64261238
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05235224 eV
energy without entropy = -62.06395023 energy(sigma->0) = -62.05621824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1891289E-03 (-0.9517683E-06)
number of electron 76.0000020 magnetization
augmentation part 11.1688336 magnetization
Broyden mixing:
rms(total) = 0.31791E-03 rms(broyden)= 0.31768E-03
rms(prec ) = 0.49908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9709
7.3078 3.6943 2.6178 2.3033 1.9012 1.1148 1.0501 1.0501 0.9101 0.9101
0.9060 0.9278 0.9278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.78657212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55261918
PAW double counting = 8713.55255312 -8725.56382746
entropy T*S EENTRO = 0.01159797
eigenvalues EBANDS = -1202.63665163
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05254137 eV
energy without entropy = -62.06413934 energy(sigma->0) = -62.05640736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) :-0.5510553E-04 (-0.3205202E-06)
number of electron 76.0000020 magnetization
augmentation part 11.1688407 magnetization
Broyden mixing:
rms(total) = 0.17858E-03 rms(broyden)= 0.17852E-03
rms(prec ) = 0.26657E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0446
7.9244 4.1999 2.6581 2.4143 2.0030 1.2981 1.2981 1.0918 1.0918 0.9098
0.9358 0.9358 0.9317 0.9317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.78341434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55259355
PAW double counting = 8713.07212951 -8725.08329793
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -1202.63994479
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05259648 eV
energy without entropy = -62.06419443 energy(sigma->0) = -62.05646246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 595
total energy-change (2. order) :-0.2697084E-04 (-0.1551059E-06)
number of electron 76.0000020 magnetization
augmentation part 11.1688598 magnetization
Broyden mixing:
rms(total) = 0.12051E-03 rms(broyden)= 0.12036E-03
rms(prec ) = 0.16293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0196
8.0392 4.4255 2.8633 2.4300 2.1432 1.6223 1.0595 1.0595 1.1061 0.9345
0.9345 0.9075 0.9075 0.8975 0.9640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.78049025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55246419
PAW double counting = 8713.03084796 -8725.04182325
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -1202.64295961
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05262345 eV
energy without entropy = -62.06422140 energy(sigma->0) = -62.05648943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 544
total energy-change (2. order) :-0.8611072E-05 (-0.3801136E-07)
number of electron 76.0000020 magnetization
augmentation part 11.1688598 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1994.08523579
-Hartree energ DENC = -7609.78014987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55248026
PAW double counting = 8713.07703706 -8725.08798053
entropy T*S EENTRO = 0.01159795
eigenvalues EBANDS = -1202.64335650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.05263206 eV
energy without entropy = -62.06423001 energy(sigma->0) = -62.05649804
--------------------------------------------------------------------------------------------------------
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 -96.7673 2 -95.5224 3 -77.9376 4 -86.4687 5 -86.5115
6 -86.5655 7 -85.0294 8 -84.4755 9 -87.7694 10 -85.1069
11 -87.0636 12 -84.4980
E-fermi : -7.3326 XC(G=0): -2.1548 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.7596 2.00000
2 -31.1658 2.00000
3 -30.6003 2.00000
4 -30.4926 2.00000
5 -30.4450 2.00000
6 -29.5852 2.00000
7 -28.9709 2.00000
8 -28.7317 2.00000
9 -28.1721 2.00000
10 -20.9620 2.00000
11 -15.1777 2.00000
12 -14.5944 2.00000
13 -13.9078 2.00000
14 -13.6642 2.00000
15 -12.9684 2.00000
16 -12.7457 2.00000
17 -12.6161 2.00000
18 -11.7617 2.00000
19 -11.6929 2.00000
20 -11.4857 2.00000
21 -11.4627 2.00000
22 -11.3782 2.00000
23 -11.3170 2.00000
24 -10.9991 2.00000
25 -10.8812 2.00000
26 -10.7135 2.00000
27 -10.6153 2.00000
28 -10.3086 2.00000
29 -10.2235 2.00000
30 -10.0577 2.00000
31 -9.8031 2.00000
32 -9.5963 2.00000
33 -9.4290 2.00000
34 -8.9886 2.00000
35 -8.8478 2.00000
36 -8.5958 2.00000
37 -8.0692 2.00000
38 -7.4992 1.99584
39 -4.8667 -0.00000
40 -1.8129 0.00000
41 -1.2439 0.00000
42 0.1112 0.00000
43 0.7126 0.00000
44 1.1140 0.00000
45 1.3184 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.7608 2.00000
2 -31.1673 2.00000
3 -30.6016 2.00000
4 -30.4937 2.00000
5 -30.4463 2.00000
6 -29.5863 2.00000
7 -28.9725 2.00000
8 -28.7327 2.00000
9 -28.1738 2.00000
10 -20.9625 2.00000
11 -15.1785 2.00000
12 -14.5954 2.00000
13 -13.9088 2.00000
14 -13.6650 2.00000
15 -12.9694 2.00000
16 -12.7466 2.00000
17 -12.6172 2.00000
18 -11.7626 2.00000
19 -11.6938 2.00000
20 -11.4869 2.00000
21 -11.4641 2.00000
22 -11.3796 2.00000
23 -11.3186 2.00000
24 -11.0005 2.00000
25 -10.8827 2.00000
26 -10.7149 2.00000
27 -10.6166 2.00000
28 -10.3100 2.00000
29 -10.2247 2.00000
30 -10.0590 2.00000
31 -9.8041 2.00000
32 -9.5981 2.00000
33 -9.4299 2.00000
34 -8.9897 2.00000
35 -8.8493 2.00000
36 -8.5975 2.00000
37 -8.0707 2.00000
38 -7.5010 2.00002
39 -4.8685 -0.00000
40 -1.8290 0.00000
41 -1.2143 0.00000
42 0.1455 0.00000
43 0.7429 0.00000
44 0.8536 0.00000
45 1.3127 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.7607 2.00000
2 -31.1672 2.00000
3 -30.6019 2.00000
4 -30.4936 2.00000
5 -30.4465 2.00000
6 -29.5867 2.00000
7 -28.9722 2.00000
8 -28.7328 2.00000
9 -28.1736 2.00000
10 -20.9624 2.00000
11 -15.1782 2.00000
12 -14.5953 2.00000
13 -13.9095 2.00000
14 -13.6650 2.00000
15 -12.9707 2.00000
16 -12.7462 2.00000
17 -12.6155 2.00000
18 -11.7582 2.00000
19 -11.6966 2.00000
20 -11.4786 2.00000
21 -11.4651 2.00000
22 -11.3805 2.00000
23 -11.3213 2.00000
24 -11.0014 2.00000
25 -10.8901 2.00000
26 -10.7164 2.00000
27 -10.6161 2.00000
28 -10.3092 2.00000
29 -10.2253 2.00000
30 -10.0589 2.00000
31 -9.8016 2.00000
32 -9.5974 2.00000
33 -9.4305 2.00000
34 -8.9894 2.00000
35 -8.8489 2.00000
36 -8.5973 2.00000
37 -8.0707 2.00000
38 -7.5016 2.00134
39 -4.8702 -0.00000
40 -1.8124 0.00000
41 -1.1634 0.00000
42 -0.1443 0.00000
43 0.8131 0.00000
44 1.2228 0.00000
45 1.3350 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.7607 2.00000
2 -31.1669 2.00000
3 -30.6017 2.00000
4 -30.4939 2.00000
5 -30.4466 2.00000
6 -29.5864 2.00000
7 -28.9727 2.00000
8 -28.7327 2.00000
9 -28.1735 2.00000
10 -20.9624 2.00000
11 -15.1784 2.00000
12 -14.5955 2.00000
13 -13.9089 2.00000
14 -13.6650 2.00000
15 -12.9697 2.00000
16 -12.7469 2.00000
17 -12.6172 2.00000
18 -11.7626 2.00000
19 -11.6937 2.00000
20 -11.4867 2.00000
21 -11.4641 2.00000
22 -11.3794 2.00000
23 -11.3181 2.00000
24 -11.0002 2.00000
25 -10.8827 2.00000
26 -10.7152 2.00000
27 -10.6169 2.00000
28 -10.3103 2.00000
29 -10.2248 2.00000
30 -10.0589 2.00000
31 -9.8045 2.00000
32 -9.5978 2.00000
33 -9.4300 2.00000
34 -8.9899 2.00000
35 -8.8494 2.00000
36 -8.5977 2.00000
37 -8.0706 2.00000
38 -7.5012 2.00030
39 -4.8689 -0.00000
40 -1.8151 0.00000
41 -1.2230 0.00000
42 0.1488 0.00000
43 0.5901 0.00000
44 0.9315 0.00000
45 1.3954 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.7606 2.00000
2 -31.1671 2.00000
3 -30.6018 2.00000
4 -30.4936 2.00000
5 -30.4463 2.00000
6 -29.5866 2.00000
7 -28.9721 2.00000
8 -28.7328 2.00000
9 -28.1735 2.00000
10 -20.9625 2.00000
11 -15.1781 2.00000
12 -14.5953 2.00000
13 -13.9096 2.00000
14 -13.6648 2.00000
15 -12.9708 2.00000
16 -12.7462 2.00000
17 -12.6150 2.00000
18 -11.7582 2.00000
19 -11.6968 2.00000
20 -11.4785 2.00000
21 -11.4648 2.00000
22 -11.3805 2.00000
23 -11.3215 2.00000
24 -11.0013 2.00000
25 -10.8902 2.00000
26 -10.7163 2.00000
27 -10.6163 2.00000
28 -10.3091 2.00000
29 -10.2254 2.00000
30 -10.0588 2.00000
31 -9.8013 2.00000
32 -9.5972 2.00000
33 -9.4303 2.00000
34 -8.9892 2.00000
35 -8.8491 2.00000
36 -8.5972 2.00000
37 -8.0706 2.00000
38 -7.5016 2.00125
39 -4.8700 -0.00000
40 -1.8242 0.00000
41 -1.1373 0.00000
42 -0.0907 0.00000
43 0.9061 0.00000
44 1.0141 0.00000
45 1.2405 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.7607 2.00000
2 -31.1673 2.00000
3 -30.6015 2.00000
4 -30.4937 2.00000
5 -30.4461 2.00000
6 -29.5865 2.00000
7 -28.9726 2.00000
8 -28.7327 2.00000
9 -28.1735 2.00000
10 -20.9624 2.00000
11 -15.1782 2.00000
12 -14.5952 2.00000
13 -13.9095 2.00000
14 -13.6648 2.00000
15 -12.9710 2.00000
16 -12.7460 2.00000
17 -12.6153 2.00000
18 -11.7582 2.00000
19 -11.6968 2.00000
20 -11.4785 2.00000
21 -11.4651 2.00000
22 -11.3804 2.00000
23 -11.3214 2.00000
24 -11.0014 2.00000
25 -10.8900 2.00000
26 -10.7163 2.00000
27 -10.6161 2.00000
28 -10.3091 2.00000
29 -10.2253 2.00000
30 -10.0592 2.00000
31 -9.8013 2.00000
32 -9.5971 2.00000
33 -9.4300 2.00000
34 -8.9891 2.00000
35 -8.8489 2.00000
36 -8.5972 2.00000
37 -8.0707 2.00000
38 -7.5020 2.00209
39 -4.8695 -0.00000
40 -1.8121 0.00000
41 -1.1457 0.00000
42 -0.0951 0.00000
43 0.7176 0.00000
44 1.1924 0.00000
45 1.2098 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.7607 2.00000
2 -31.1673 2.00000
3 -30.6016 2.00000
4 -30.4936 2.00000
5 -30.4463 2.00000
6 -29.5866 2.00000
7 -28.9723 2.00000
8 -28.7326 2.00000
9 -28.1736 2.00000
10 -20.9624 2.00000
11 -15.1784 2.00000
12 -14.5955 2.00000
13 -13.9086 2.00000
14 -13.6649 2.00000
15 -12.9697 2.00000
16 -12.7467 2.00000
17 -12.6171 2.00000
18 -11.7625 2.00000
19 -11.6937 2.00000
20 -11.4867 2.00000
21 -11.4639 2.00000
22 -11.3793 2.00000
23 -11.3185 2.00000
24 -11.0002 2.00000
25 -10.8829 2.00000
26 -10.7149 2.00000
27 -10.6165 2.00000
28 -10.3101 2.00000
29 -10.2250 2.00000
30 -10.0589 2.00000
31 -9.8047 2.00000
32 -9.5979 2.00000
33 -9.4300 2.00000
34 -8.9899 2.00000
35 -8.8487 2.00000
36 -8.5975 2.00000
37 -8.0709 2.00000
38 -7.5009 1.99969
39 -4.8684 -0.00000
40 -1.8274 0.00000
41 -1.1947 0.00000
42 0.1779 0.00000
43 0.6931 0.00000
44 0.9351 0.00000
45 1.1054 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.7597 2.00000
2 -31.1663 2.00000
3 -30.6007 2.00000
4 -30.4924 2.00000
5 -30.4452 2.00000
6 -29.5853 2.00000
7 -28.9714 2.00000
8 -28.7316 2.00000
9 -28.1724 2.00000
10 -20.9621 2.00000
11 -15.1775 2.00000
12 -14.5946 2.00000
13 -13.9089 2.00000
14 -13.6641 2.00000
15 -12.9703 2.00000
16 -12.7453 2.00000
17 -12.6142 2.00000
18 -11.7574 2.00000
19 -11.6959 2.00000
20 -11.4777 2.00000
21 -11.4641 2.00000
22 -11.3796 2.00000
23 -11.3205 2.00000
24 -11.0005 2.00000
25 -10.8888 2.00000
26 -10.7151 2.00000
27 -10.6151 2.00000
28 -10.3079 2.00000
29 -10.2243 2.00000
30 -10.0579 2.00000
31 -9.8004 2.00000
32 -9.5965 2.00000
33 -9.4288 2.00000
34 -8.9876 2.00000
35 -8.8477 2.00000
36 -8.5963 2.00000
37 -8.0696 2.00000
38 -7.5008 1.99944
39 -4.8683 -0.00000
40 -1.8205 0.00000
41 -1.1208 0.00000
42 -0.0483 0.00000
43 0.8062 0.00000
44 1.1587 0.00000
45 1.2988 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
19.965 27.865 -0.005 0.001 0.001 -0.009 0.002 0.002
27.865 38.896 -0.007 0.002 0.001 -0.013 0.003 0.002
-0.005 -0.007 4.393 -0.001 0.002 8.198 -0.001 0.003
0.001 0.002 -0.001 4.396 0.000 -0.001 8.203 0.001
0.001 0.001 0.002 0.000 4.396 0.003 0.001 8.203
-0.009 -0.013 8.198 -0.001 0.003 15.310 -0.002 0.006
0.002 0.003 -0.001 8.203 0.001 -0.002 15.319 0.002
0.002 0.002 0.003 0.001 8.203 0.006 0.002 15.319
total augmentation occupancy for first ion, spin component: 1
12.316 -6.679 1.746 0.422 -0.938 -0.712 -0.163 0.383
-6.679 3.878 -1.123 -0.275 0.614 0.433 0.099 -0.238
1.746 -1.123 4.499 -0.272 0.770 -1.415 0.114 -0.331
0.422 -0.275 -0.272 6.334 0.120 0.115 -2.173 -0.052
-0.938 0.614 0.770 0.120 6.111 -0.332 -0.052 -2.072
-0.712 0.433 -1.415 0.115 -0.332 0.476 -0.045 0.137
-0.163 0.099 0.114 -2.173 -0.052 -0.045 0.782 0.020
0.383 -0.238 -0.331 -0.052 -2.072 0.137 0.020 0.739
------------------------ 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 -99.05928 3289.46261 -1196.32292 129.45751 5.24268 -249.96754
Hartree 1756.53461 5000.96460 852.27629 55.80925 6.16070 -185.86843
E(xc) -407.87258 -407.98558 -408.39022 0.31834 -0.09811 -0.27270
Local -2734.36588 -9388.36364 -748.48865 -164.10764 2.25822 427.71183
n-local -304.26919 -309.45358 -304.92862 1.09953 4.78244 -0.39524
augment 149.78006 152.60028 151.21316 -2.30475 -2.04373 0.94541
Kinetic 1605.28366 1630.92782 1623.55207 -17.54797 -18.91684 7.44188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8899633 -11.7688579 -11.0102542 2.7242717 -2.6146342 -0.4047936
in kB -22.2541843 -18.8557973 -17.6403797 4.3647664 -4.1891076 -0.6485512
external PRESSURE = -19.5834538 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
-----------------------------------------------------------------------------------------------
0.353E+02 -.211E+02 -.246E+01 -.364E+02 0.241E+02 0.255E+01 0.116E+01 -.283E+01 -.496E+00 0.795E-04 -.115E-03 -.175E-03
-.123E+02 0.576E+02 -.942E+00 0.840E+01 -.649E+02 0.426E+01 0.478E+01 0.664E+01 -.304E+01 0.596E-04 0.636E-04 -.389E-04
-.338E+01 -.138E+02 -.171E+03 -.599E+01 -.352E+01 0.202E+03 0.963E+01 0.170E+02 -.315E+02 -.983E-04 -.795E-04 0.102E-03
0.466E+02 -.203E+03 0.344E+03 -.446E+02 0.229E+03 -.388E+03 -.192E+01 -.261E+02 0.441E+02 0.165E-03 0.110E-03 0.122E-03
-.113E+03 -.208E+03 -.322E+03 0.135E+03 0.236E+03 0.359E+03 -.220E+02 -.279E+02 -.376E+02 -.186E-03 -.198E-03 -.309E-03
0.402E+03 -.425E+02 -.105E+03 -.453E+03 0.342E+02 0.118E+03 0.502E+02 0.800E+01 -.131E+02 0.673E-03 -.117E-03 -.118E-04
0.338E+03 -.382E+02 -.240E+03 -.367E+03 0.644E+02 0.258E+03 0.297E+02 -.263E+02 -.181E+02 0.151E-03 0.268E-03 -.580E-04
0.367E+02 0.248E+03 -.336E+03 -.386E+02 -.279E+03 0.372E+03 0.154E+01 0.304E+02 -.357E+02 0.629E-04 -.777E-04 0.227E-03
-.502E+03 -.168E+03 0.783E+02 0.547E+03 0.185E+03 -.926E+02 -.453E+02 -.168E+02 0.143E+02 -.165E-04 0.994E-04 -.102E-04
0.239E+03 0.201E+03 0.331E+03 -.266E+03 -.218E+03 -.367E+03 0.274E+02 0.175E+02 0.359E+02 0.562E-05 0.665E-04 -.183E-03
-.557E+02 0.242E+02 0.412E+03 0.593E+02 -.291E+02 -.439E+03 -.393E+01 0.660E+01 0.268E+02 -.740E-04 0.203E-03 0.504E-04
-.420E+03 0.171E+03 0.270E+02 0.461E+03 -.178E+03 -.302E+02 -.424E+02 0.736E+01 0.318E+01 0.517E-04 0.123E-03 -.366E-04
-----------------------------------------------------------------------------------------------
-.882E+01 0.646E+01 0.152E+02 -.568E-13 -.284E-13 -.426E-13 0.884E+01 -.647E+01 -.152E+02 0.873E-03 0.346E-03 -.321E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.07711 7.61737 5.33197 0.058362 0.177499 -0.407903
3.47091 3.37007 5.21923 0.878790 -0.677059 0.274809
4.21014 6.09515 5.35277 0.262696 -0.357030 -0.453527
3.14902 8.40123 3.95754 0.085642 -0.279308 0.147831
3.77449 8.44059 6.48842 0.050202 -0.224727 -0.084453
1.57601 7.35795 5.71824 0.065967 -0.349216 -0.042551
2.46304 4.48302 5.85529 0.306271 -0.073521 0.125406
3.38584 2.32581 6.41884 -0.365927 -0.515555 0.365915
5.39552 6.66411 4.92373 0.148158 0.165222 -0.036266
2.61079 2.79938 4.00000 0.541094 -0.002613 -0.128457
4.00747 5.01449 4.15564 -0.403761 1.677699 0.312028
5.12370 3.15834 5.05104 -1.627494 0.458610 -0.072831
-----------------------------------------------------------------------------------
total drift: 0.020487 -0.007136 -0.004328
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.0526320572 eV
energy without entropy= -62.0642300103 energy(sigma->0) = -62.05649804
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.631 0.921 0.475 2.027
2 0.593 0.883 0.493 1.968
3 1.090 1.761 0.032 2.882
4 1.477 3.740 0.006 5.223
5 1.477 3.740 0.006 5.224
6 1.478 3.742 0.007 5.227
7 1.474 3.751 0.005 5.230
8 1.473 3.761 0.006 5.239
9 1.496 3.642 0.013 5.151
10 1.474 3.749 0.006 5.228
11 1.496 3.629 0.005 5.131
12 1.476 3.725 0.005 5.206
--------------------------------------------------
tot 15.63 37.04 1.06 53.74
total amount of memory used by VASP MPI-rank0 241665. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1617. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 181.407
User time (sec): 180.635
System time (sec): 0.772
Elapsed time (sec): 181.619
Maximum memory used (kb): 911344.
Average memory used (kb): N/A
Minor page faults: 173039
Major page faults: 0
Voluntary context switches: 2339