./iterations/neb0_image07_iter74_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 03:09:47
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 2 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 3 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.307 0.763 0.535- 6 1.56 5 1.58 4 1.58 3 1.91
2 0.346 0.334 0.520- 8 1.59 10 1.60 7 1.64 12 1.66 11 2.07
3 0.423 0.611 0.539- 9 1.39 11 1.61 1 1.91
4 0.317 0.836 0.395- 1 1.58
5 0.375 0.847 0.650- 1 1.58
6 0.158 0.734 0.572- 1 1.56
7 0.244 0.447 0.581- 2 1.64
8 0.343 0.234 0.644- 2 1.59
9 0.540 0.669 0.492- 3 1.39
10 0.259 0.276 0.399- 2 1.60
11 0.401 0.506 0.419- 3 1.61 2 2.07
12 0.510 0.314 0.502- 2 1.66
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)
0.306941970 0.763122310 0.535191300
0.346360930 0.334154750 0.519930080
0.423408190 0.611417210 0.538558470
0.317059730 0.835544710 0.394847170
0.374747380 0.847185520 0.650344330
0.158432220 0.733702670 0.572456160
0.244278440 0.447353050 0.580669470
0.342571240 0.234136810 0.643970040
0.540442470 0.669421620 0.492223900
0.258983260 0.276238850 0.398846490
0.401182780 0.506014370 0.418603550
0.509995150 0.314459900 0.501629820
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)
0.30694197 0.76312231 0.53519130
0.34636093 0.33415475 0.51993008
0.42340819 0.61141721 0.53855847
0.31705973 0.83554471 0.39484717
0.37474738 0.84718552 0.65034433
0.15843222 0.73370267 0.57245616
0.24427844 0.44735305 0.58066947
0.34257124 0.23413681 0.64397004
0.54044247 0.66942162 0.49222390
0.25898326 0.27623885 0.39884649
0.40118278 0.50601437 0.41860355
0.50999515 0.31445990 0.50162982
position of ions in cartesian coordinates (Angst):
3.06941970 7.63122310 5.35191300
3.46360930 3.34154750 5.19930080
4.23408190 6.11417210 5.38558470
3.17059730 8.35544710 3.94847170
3.74747380 8.47185520 6.50344330
1.58432220 7.33702670 5.72456160
2.44278440 4.47353050 5.80669470
3.42571240 2.34136810 6.43970040
5.40442470 6.69421620 4.92223900
2.58983260 2.76238850 3.98846490
4.01182780 5.06014370 4.18603550
5.09995150 3.14459900 5.01629820
--------------------------------------------------------------------------------------------------------
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 2271
Maximum index for augmentation-charges 4065 (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) : 0.7899455E+03 (-0.2598425E+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 = 1983.44756121
-Hartree energ DENC = -7483.41373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51930082
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.02320515
eigenvalues EBANDS = -458.44472058
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.94547772 eV
energy without entropy = 789.92227257 energy(sigma->0) = 789.93774267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6893080E+03 (-0.6722642E+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 = 1983.44756121
-Hartree energ DENC = -7483.41373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51930082
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00210840
eigenvalues EBANDS = -1147.73162253
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.63747901 eV
energy without entropy = 100.63537061 energy(sigma->0) = 100.63677621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.1632786E+03 (-0.1628226E+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 = 1983.44756121
-Hartree energ DENC = -7483.41373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51930082
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01087418
eigenvalues EBANDS = -1311.01894601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.64107869 eV
energy without entropy = -62.65195286 energy(sigma->0) = -62.64470341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4662966E+01 (-0.4640833E+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 = 1983.44756121
-Hartree energ DENC = -7483.41373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51930082
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159724
eigenvalues EBANDS = -1315.68263548
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.30404510 eV
energy without entropy = -67.31564234 energy(sigma->0) = -67.30791084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5350575E-01 (-0.5340605E-01)
number of electron 75.9999957 magnetization
augmentation part 12.0559723 magnetization
Broyden mixing:
rms(total) = 0.19224E+01 rms(broyden)= 0.19184E+01
rms(prec ) = 0.22406E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7483.41373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51930082
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159648
eigenvalues EBANDS = -1315.73614047
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.35755084 eV
energy without entropy = -67.36914732 energy(sigma->0) = -67.36141634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) : 0.5000334E+01 (-0.1956894E+01)
number of electron 75.9999966 magnetization
augmentation part 11.1943255 magnetization
Broyden mixing:
rms(total) = 0.10418E+01 rms(broyden)= 0.10409E+01
rms(prec ) = 0.11019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2080
1.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7581.19813701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.10178737
PAW double counting = 6467.12207082 -6481.86573347
entropy T*S EENTRO = 0.01159664
eigenvalues EBANDS = -1216.70886633
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.35721699 eV
energy without entropy = -62.36881363 energy(sigma->0) = -62.36108254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1939407E+00 (-0.1379677E+00)
number of electron 75.9999968 magnetization
augmentation part 11.1790509 magnetization
Broyden mixing:
rms(total) = 0.40562E+00 rms(broyden)= 0.40556E+00
rms(prec ) = 0.45107E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
1.0577 1.5154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7589.63316799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78716895
PAW double counting = 7737.25194254 -7750.54262734
entropy T*S EENTRO = 0.01159656
eigenvalues EBANDS = -1210.21825402
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.16327630 eV
energy without entropy = -62.17487286 energy(sigma->0) = -62.16714182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.4855794E-01 (-0.1338749E-01)
number of electron 75.9999968 magnetization
augmentation part 11.1745750 magnetization
Broyden mixing:
rms(total) = 0.15774E+00 rms(broyden)= 0.15769E+00
rms(prec ) = 0.18589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4370
2.2226 0.9581 1.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7595.05360780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19156869
PAW double counting = 8393.52508715 -8406.04401492
entropy T*S EENTRO = 0.01159654
eigenvalues EBANDS = -1205.92541303
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.11471836 eV
energy without entropy = -62.12631490 energy(sigma->0) = -62.11858388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1075069E-01 (-0.3604516E-02)
number of electron 75.9999968 magnetization
augmentation part 11.1748774 magnetization
Broyden mixing:
rms(total) = 0.37577E-01 rms(broyden)= 0.37535E-01
rms(prec ) = 0.62579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4059
2.3871 1.2883 1.0881 0.8601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7598.68449748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46869248
PAW double counting = 8750.45032138 -8762.53665996
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1202.99348562
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10396767 eV
energy without entropy = -62.11556422 energy(sigma->0) = -62.10783318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3289208E-02 (-0.1144206E-02)
number of electron 75.9999968 magnetization
augmentation part 11.1700613 magnetization
Broyden mixing:
rms(total) = 0.22851E-01 rms(broyden)= 0.22837E-01
rms(prec ) = 0.41005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4117
2.4500 1.8101 0.9624 0.9624 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.20595911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56027669
PAW double counting = 8779.18846719 -8791.21897081
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.61615397
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10067846 eV
energy without entropy = -62.11227501 energy(sigma->0) = -62.10454398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.4474517E-03 (-0.2686478E-03)
number of electron 75.9999969 magnetization
augmentation part 11.1708599 magnetization
Broyden mixing:
rms(total) = 0.95236E-02 rms(broyden)= 0.95062E-02
rms(prec ) = 0.25129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4597
2.5500 2.1203 0.9081 1.0765 1.0515 1.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.57361375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57095793
PAW double counting = 8743.13724540 -8755.15459447
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.27188767
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10023101 eV
energy without entropy = -62.11182756 energy(sigma->0) = -62.10409652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 995
total energy-change (2. order) :-0.1487776E-02 (-0.1739659E-03)
number of electron 75.9999968 magnetization
augmentation part 11.1709472 magnetization
Broyden mixing:
rms(total) = 0.72084E-02 rms(broyden)= 0.72031E-02
rms(prec ) = 0.16140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
2.8529 2.3284 1.4981 0.9589 0.9589 0.9163 0.9163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.74007029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.57353775
PAW double counting = 8722.09524668 -8734.11631056
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.10578391
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10171878 eV
energy without entropy = -62.11331533 energy(sigma->0) = -62.10558430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2361602E-02 (-0.1013069E-03)
number of electron 75.9999969 magnetization
augmentation part 11.1708851 magnetization
Broyden mixing:
rms(total) = 0.68281E-02 rms(broyden)= 0.68159E-02
rms(prec ) = 0.10610E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6019
3.6262 2.4467 1.8512 1.0814 1.0814 0.9497 0.8892 0.8892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.71094195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56660622
PAW double counting = 8717.42939752 -8729.45566450
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.12513923
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10408039 eV
energy without entropy = -62.11567693 energy(sigma->0) = -62.10794590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1867838E-02 (-0.5720987E-04)
number of electron 75.9999969 magnetization
augmentation part 11.1702749 magnetization
Broyden mixing:
rms(total) = 0.39469E-02 rms(broyden)= 0.39449E-02
rms(prec ) = 0.63755E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5544
3.8798 2.4490 2.0681 1.0542 1.0542 0.9580 0.8996 0.8996 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.69519765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.56431197
PAW double counting = 8725.10667999 -8737.13577697
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.13762712
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10594822 eV
energy without entropy = -62.11754477 energy(sigma->0) = -62.10981374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.1151677E-02 (-0.1175632E-04)
number of electron 75.9999969 magnetization
augmentation part 11.1705880 magnetization
Broyden mixing:
rms(total) = 0.17083E-02 rms(broyden)= 0.17074E-02
rms(prec ) = 0.37485E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6889
4.8155 2.5889 2.2272 1.2050 1.2050 1.0616 1.0616 0.9289 0.8975 0.8975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.62156864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55937609
PAW double counting = 8733.63038627 -8745.65706387
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.20989129
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10709990 eV
energy without entropy = -62.11869645 energy(sigma->0) = -62.11096542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.7543785E-03 (-0.4548701E-05)
number of electron 75.9999969 magnetization
augmentation part 11.1706206 magnetization
Broyden mixing:
rms(total) = 0.11636E-02 rms(broyden)= 0.11631E-02
rms(prec ) = 0.23517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8472
6.1193 2.9411 2.3722 2.0516 1.0567 1.0567 0.9371 0.9959 0.9959 0.8963
0.8963
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.60196708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55725683
PAW double counting = 8736.15699645 -8748.18453047
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.22727155
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10785428 eV
energy without entropy = -62.11945083 energy(sigma->0) = -62.11171980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5730530E-03 (-0.4295407E-05)
number of electron 75.9999969 magnetization
augmentation part 11.1707165 magnetization
Broyden mixing:
rms(total) = 0.90313E-03 rms(broyden)= 0.90293E-03
rms(prec ) = 0.12689E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8994
6.8078 3.1485 2.4578 2.1456 1.1947 1.1947 1.1927 0.9177 0.9269 0.9269
0.9396 0.9396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.58783085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55615551
PAW double counting = 8736.98951202 -8749.01717274
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.24075281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10842733 eV
energy without entropy = -62.12002388 energy(sigma->0) = -62.11229285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1888343E-03 (-0.9394914E-06)
number of electron 75.9999969 magnetization
augmentation part 11.1706147 magnetization
Broyden mixing:
rms(total) = 0.39426E-03 rms(broyden)= 0.39410E-03
rms(prec ) = 0.57681E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9463
7.2017 3.6022 2.5807 2.1614 1.9652 1.1169 1.0245 1.0245 0.9279 0.9471
0.9471 0.9016 0.9016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.59529661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55707749
PAW double counting = 8735.40684960 -8747.43535773
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.23355047
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10861617 eV
energy without entropy = -62.12021272 energy(sigma->0) = -62.11248168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.6170563E-04 (-0.3604329E-06)
number of electron 75.9999969 magnetization
augmentation part 11.1706246 magnetization
Broyden mixing:
rms(total) = 0.16774E-03 rms(broyden)= 0.16766E-03
rms(prec ) = 0.26598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0345
7.9415 4.2280 2.6566 2.4154 1.8848 1.3459 1.1870 1.0846 1.0846 0.9232
0.9291 0.9291 0.9369 0.9369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.59000991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55697054
PAW double counting = 8734.72732682 -8746.75570824
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.23891863
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10867787 eV
energy without entropy = -62.12027442 energy(sigma->0) = -62.11254339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.2911057E-04 (-0.1842739E-06)
number of electron 75.9999969 magnetization
augmentation part 11.1706592 magnetization
Broyden mixing:
rms(total) = 0.13845E-03 rms(broyden)= 0.13832E-03
rms(prec ) = 0.18151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0242
8.0620 4.4388 2.8477 2.4754 1.9976 1.6545 1.0905 1.0905 1.1156 0.9168
0.9168 1.0140 0.9097 0.9167 0.9167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.58552131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55672863
PAW double counting = 8734.47830612 -8746.50651020
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.24337176
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10870698 eV
energy without entropy = -62.12030353 energy(sigma->0) = -62.11257250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 552
total energy-change (2. order) :-0.1026929E-04 (-0.4768115E-07)
number of electron 75.9999969 magnetization
augmentation part 11.1706481 magnetization
Broyden mixing:
rms(total) = 0.55301E-04 rms(broyden)= 0.55265E-04
rms(prec ) = 0.78552E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0356
8.1696 4.7100 2.9510 2.3635 2.3635 1.7463 1.1668 1.1668 1.1562 1.0722
1.0722 0.9211 0.9301 0.9301 0.9248 0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.58621148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55682482
PAW double counting = 8734.55030267 -8746.57854312
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.24275169
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10871725 eV
energy without entropy = -62.12031380 energy(sigma->0) = -62.11258277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 551
total energy-change (2. order) :-0.6949021E-05 (-0.3143151E-07)
number of electron 75.9999969 magnetization
augmentation part 11.1706481 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1983.44756121
-Hartree energ DENC = -7600.58561118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.55684751
PAW double counting = 8734.66814100 -8746.69635469
entropy T*S EENTRO = 0.01159655
eigenvalues EBANDS = -1201.24340840
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.10872420 eV
energy without entropy = -62.12032075 energy(sigma->0) = -62.11258972
--------------------------------------------------------------------------------------------------------
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 -96.7144 2 -95.5656 3 -77.7736 4 -86.4707 5 -86.5236
6 -86.6506 7 -84.9319 8 -84.5444 9 -87.5817 10 -85.1800
11 -86.8964 12 -84.6109
E-fermi : -7.1986 XC(G=0): -2.1617 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.5794 2.00000
2 -31.2283 2.00000
3 -30.5748 2.00000
4 -30.4681 2.00000
5 -30.4327 2.00000
6 -29.5872 2.00000
7 -28.9565 2.00000
8 -28.7868 2.00000
9 -28.2639 2.00000
10 -20.7699 2.00000
11 -15.0833 2.00000
12 -14.4549 2.00000
13 -13.8113 2.00000
14 -13.6032 2.00000
15 -12.9464 2.00000
16 -12.7743 2.00000
17 -12.5941 2.00000
18 -11.6984 2.00000
19 -11.6350 2.00000
20 -11.5046 2.00000
21 -11.4724 2.00000
22 -11.4271 2.00000
23 -11.3314 2.00000
24 -10.9690 2.00000
25 -10.8178 2.00000
26 -10.7246 2.00000
27 -10.5670 2.00000
28 -10.3508 2.00000
29 -10.2273 2.00000
30 -10.0657 2.00000
31 -9.8382 2.00000
32 -9.5920 2.00000
33 -9.4638 2.00000
34 -8.9857 2.00000
35 -8.8867 2.00000
36 -8.6402 2.00000
37 -8.1078 2.00000
38 -7.3651 1.99571
39 -4.5638 -0.00000
40 -1.6933 0.00000
41 -1.1748 0.00000
42 0.0975 0.00000
43 0.7454 0.00000
44 1.1289 0.00000
45 1.2851 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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27.859 38.888 -0.003 0.003 -0.002 -0.005 0.005 -0.003
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-0.001 -0.002 0.002 0.000 4.396 0.004 0.001 8.204
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-0.002 -0.003 0.004 0.001 8.204 0.007 0.001 15.320
total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 20.07864 20.07864 20.07864
Ewald -94.69702 3269.57786 -1191.43810 132.67391 24.38888 -249.04738
Hartree 1758.27761 4992.70446 849.59810 55.20106 17.25666 -185.65485
E(xc) -407.92431 -408.01114 -408.37905 0.30907 -0.07776 -0.27149
Local -2740.97004 -9361.34405 -748.95452 -165.70889 -27.96571 426.61074
n-local -303.83965 -309.98452 -304.57234 1.46516 4.69859 -0.41361
augment 149.86958 152.77955 150.96280 -2.39742 -2.02795 0.89807
Kinetic 1606.07532 1632.06567 1621.58062 -18.47929 -18.94846 6.96706
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1298790 -12.1335333 -11.1238568 3.0636063 -2.6757483 -0.9114548
in kB -21.0363945 -19.4400720 -17.8223911 4.9084406 -4.2870233 -1.4603122
external PRESSURE = -19.4329525 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
-----------------------------------------------------------------------------------------------
0.349E+02 -.265E+02 -.747E+01 -.359E+02 0.287E+02 0.747E+01 0.167E+01 -.239E+01 -.577E+00 0.203E-04 0.137E-03 0.753E-04
-.554E+01 0.584E+02 0.543E+01 0.241E+01 -.652E+02 -.185E+01 0.360E+01 0.659E+01 -.315E+01 -.756E-05 0.385E-04 -.218E-04
-.114E+02 -.948E+01 -.189E+03 0.277E+01 -.749E+01 0.220E+03 0.865E+01 0.167E+02 -.321E+02 -.171E-03 -.101E-03 0.796E-04
0.460E+02 -.202E+03 0.349E+03 -.429E+02 0.226E+03 -.394E+03 -.316E+01 -.238E+02 0.454E+02 0.747E-04 0.276E-05 -.487E-04
-.107E+03 -.209E+03 -.321E+03 0.129E+03 0.238E+03 0.358E+03 -.217E+02 -.283E+02 -.377E+02 0.101E-03 0.194E-03 0.212E-03
0.404E+03 -.404E+02 -.105E+03 -.456E+03 0.303E+02 0.118E+03 0.508E+02 0.976E+01 -.129E+02 0.190E-03 -.607E-04 -.477E-04
0.342E+03 -.337E+02 -.227E+03 -.371E+03 0.600E+02 0.243E+03 0.294E+02 -.267E+02 -.167E+02 -.712E-04 0.170E-03 0.675E-05
0.289E+02 0.239E+03 -.342E+03 -.291E+02 -.269E+03 0.380E+03 -.252E+00 0.290E+02 -.370E+02 0.965E-05 -.520E-04 0.804E-04
-.501E+03 -.169E+03 0.804E+02 0.546E+03 0.187E+03 -.959E+02 -.442E+02 -.170E+02 0.155E+02 -.312E-04 0.997E-04 -.112E-03
0.237E+03 0.198E+03 0.326E+03 -.264E+03 -.216E+03 -.361E+03 0.278E+02 0.174E+02 0.356E+02 -.378E-04 0.250E-04 -.128E-03
-.550E+02 0.311E+02 0.405E+03 0.578E+02 -.369E+02 -.431E+03 -.311E+01 0.736E+01 0.265E+02 0.968E-05 0.149E-03 -.645E-04
-.419E+03 0.169E+03 0.397E+02 0.461E+03 -.175E+03 -.433E+02 -.435E+02 0.699E+01 0.333E+01 0.983E-04 0.502E-04 -.343E-04
-----------------------------------------------------------------------------------------------
-.596E+01 0.449E+01 0.137E+02 0.568E-13 0.568E-13 -.284E-13 0.597E+01 -.449E+01 -.137E+02 0.184E-03 0.653E-03 -.363E-05
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.06942 7.63122 5.35191 0.725741 -0.203165 -0.572540
3.46361 3.34155 5.19930 0.463207 -0.273581 0.432422
4.23408 6.11417 5.38558 0.062896 -0.298508 -0.541845
3.17060 8.35545 3.94847 0.000415 -0.139359 0.172790
3.74747 8.47186 6.50344 0.048993 -0.095933 -0.054798
1.58432 7.33703 5.72456 -0.384507 -0.343281 0.056332
2.44278 4.47353 5.80669 0.418657 -0.341824 0.132082
3.42571 2.34137 6.43970 -0.528407 -0.492457 0.317185
5.40442 6.69422 4.92224 0.142540 0.197621 0.053378
2.58983 2.76239 3.98846 0.691658 0.027501 0.036101
4.01183 5.06014 4.18604 -0.311652 1.543306 0.236391
5.09995 3.14460 5.01630 -1.329541 0.419680 -0.267497
-----------------------------------------------------------------------------------
total drift: 0.009191 -0.000190 -0.010798
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -62.1087242005 eV
energy without entropy= -62.1203207515 energy(sigma->0) = -62.11258972
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 1.1 %
volume of typ 2: 0.2 %
volume of typ 3: 1.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.632 0.928 0.483 2.042
2 0.593 0.880 0.488 1.961
3 1.090 1.757 0.032 2.879
4 1.477 3.741 0.006 5.224
5 1.477 3.741 0.006 5.225
6 1.477 3.748 0.007 5.232
7 1.474 3.748 0.005 5.227
8 1.473 3.759 0.006 5.238
9 1.496 3.643 0.013 5.152
10 1.474 3.745 0.006 5.225
11 1.496 3.631 0.005 5.132
12 1.476 3.730 0.005 5.211
--------------------------------------------------
tot 15.63 37.05 1.06 53.75
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): 186.394
User time (sec): 185.526
System time (sec): 0.868
Elapsed time (sec): 186.527
Maximum memory used (kb): 910780.
Average memory used (kb): N/A
Minor page faults: 181979
Major page faults: 0
Voluntary context switches: 2595