./iterations/neb0_image04_iter85_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 03:47:58
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 0.299 0.756 0.541- 6 1.57 5 1.58 4 1.58 3 1.84
2 0.318 0.398 0.510- 8 1.60 10 1.61 11 1.64 7 1.65 3 2.07
3 0.383 0.593 0.530- 9 1.37 1 1.84 2 2.07
4 0.319 0.822 0.399- 1 1.58
5 0.379 0.833 0.653- 1 1.58
6 0.146 0.741 0.577- 1 1.57
7 0.199 0.478 0.591- 2 1.65
8 0.366 0.298 0.625- 2 1.60
9 0.515 0.623 0.510- 3 1.37
10 0.222 0.329 0.401- 2 1.61
11 0.449 0.402 0.412- 2 1.64
12 0.629 0.300 0.497-
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)
0.298678990 0.756055020 0.541056160
0.318180800 0.397613040 0.510235790
0.383301190 0.593278240 0.530420760
0.318798780 0.822454100 0.399081030
0.378717260 0.832954660 0.653275110
0.146338590 0.741408850 0.576747280
0.198847580 0.477644250 0.590536110
0.365773230 0.297540800 0.625149650
0.515330190 0.623261850 0.510477570
0.222289160 0.329070070 0.401128430
0.449338040 0.401558680 0.412202290
0.628809940 0.299912260 0.496960550
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)
0.29867899 0.75605502 0.54105616
0.31818080 0.39761304 0.51023579
0.38330119 0.59327824 0.53042076
0.31879878 0.82245410 0.39908103
0.37871726 0.83295466 0.65327511
0.14633859 0.74140885 0.57674728
0.19884758 0.47764425 0.59053611
0.36577323 0.29754080 0.62514965
0.51533019 0.62326185 0.51047757
0.22228916 0.32907007 0.40112843
0.44933804 0.40155868 0.41220229
0.62880994 0.29991226 0.49696055
position of ions in cartesian coordinates (Angst):
2.98678990 7.56055020 5.41056160
3.18180800 3.97613040 5.10235790
3.83301190 5.93278240 5.30420760
3.18798780 8.22454100 3.99081030
3.78717260 8.32954660 6.53275110
1.46338590 7.41408850 5.76747280
1.98847580 4.77644250 5.90536110
3.65773230 2.97540800 6.25149650
5.15330190 6.23261850 5.10477570
2.22289160 3.29070070 4.01128430
4.49338040 4.01558680 4.12202290
6.28809940 2.99912260 4.96960550
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 76.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2279
Maximum index for augmentation-charges 4050 (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 : 904
total energy-change (2. order) : 0.7943613E+03 (-0.2589024E+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 = 1716.74732475
-Hartree energ DENC = -7219.37758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05405937
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00439501
eigenvalues EBANDS = -450.87198954
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 794.36127996 eV
energy without entropy = 794.36567497 energy(sigma->0) = 794.36274496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.6921799E+03 (-0.6731160E+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 = 1716.74732475
-Hartree energ DENC = -7219.37758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05405937
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00892627
eigenvalues EBANDS = -1143.04740247
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.18133578 eV
energy without entropy = 102.19026205 energy(sigma->0) = 102.18431120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 810
total energy-change (2. order) :-0.1632971E+03 (-0.1626022E+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 = 1716.74732475
-Hartree energ DENC = -7219.37758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05405937
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00145045
eigenvalues EBANDS = -1306.35486480
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.11574984 eV
energy without entropy = -61.11720029 energy(sigma->0) = -61.11623332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4781609E+01 (-0.4767586E+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 = 1716.74732475
-Hartree energ DENC = -7219.37758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05405937
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01161311
eigenvalues EBANDS = -1311.14663633
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.89735870 eV
energy without entropy = -65.90897181 energy(sigma->0) = -65.90122974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.7778467E-01 (-0.7767086E-01)
number of electron 76.0000317 magnetization
augmentation part 12.0970949 magnetization
Broyden mixing:
rms(total) = 0.20598E+01 rms(broyden)= 0.20557E+01
rms(prec ) = 0.26084E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7219.37758826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.05405937
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01159627
eigenvalues EBANDS = -1311.22440416
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.97514338 eV
energy without entropy = -65.98673965 energy(sigma->0) = -65.97900880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) : 0.6765902E+00 (-0.1215138E+02)
number of electron 76.0000296 magnetization
augmentation part 10.9928640 magnetization
Broyden mixing:
rms(total) = 0.21245E+01 rms(broyden)= 0.21161E+01
rms(prec ) = 0.27362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4877
0.4877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7317.95057941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00838261
PAW double counting = 6492.47639322 -6507.45448466
entropy T*S EENTRO = -0.00680106
eigenvalues EBANDS = -1215.85129236
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.29855313 eV
energy without entropy = -65.29175207 energy(sigma->0) = -65.29628611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 947
total energy-change (2. order) : 0.5847283E+01 (-0.2147878E+01)
number of electron 76.0000295 magnetization
augmentation part 11.2774852 magnetization
Broyden mixing:
rms(total) = 0.10198E+01 rms(broyden)= 0.10094E+01
rms(prec ) = 0.13831E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8102
1.2653 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7316.48929225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71474674
PAW double counting = 6950.70308439 -6964.67786252
entropy T*S EENTRO = 0.02442804
eigenvalues EBANDS = -1212.20620316
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.45127023 eV
energy without entropy = -59.47569827 energy(sigma->0) = -59.45941291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1089804E+01 (-0.2859605E+01)
number of electron 76.0000310 magnetization
augmentation part 11.0425948 magnetization
Broyden mixing:
rms(total) = 0.13709E+01 rms(broyden)= 0.13645E+01
rms(prec ) = 0.19362E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6671
1.2553 0.5146 0.2315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7322.87756603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.30888860
PAW double counting = 7886.85020068 -7900.02894824
entropy T*S EENTRO = -0.13068461
eigenvalues EBANDS = -1208.14279279
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54107386 eV
energy without entropy = -60.41038925 energy(sigma->0) = -60.49751232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1610149E+01 (-0.3219305E+00)
number of electron 76.0000292 magnetization
augmentation part 11.0853958 magnetization
Broyden mixing:
rms(total) = 0.81943E+00 rms(broyden)= 0.80413E+00
rms(prec ) = 0.99790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8156
1.5588 1.1567 0.3189 0.2279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7324.64259051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.34462832
PAW double counting = 8045.05964812 -8058.00922633
entropy T*S EENTRO = 0.03704754
eigenvalues EBANDS = -1205.20026031
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93092465 eV
energy without entropy = -58.96797218 energy(sigma->0) = -58.94327382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1218381E+01 (-0.2046686E+01)
number of electron 76.0000300 magnetization
augmentation part 11.3202215 magnetization
Broyden mixing:
rms(total) = 0.95211E+00 rms(broyden)= 0.94367E+00
rms(prec ) = 0.14284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7924
1.9964 0.8850 0.5805 0.2500 0.2500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7326.18750363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.35369916
PAW double counting = 8476.08352341 -8488.47288841
entropy T*S EENTRO = 0.01251238
eigenvalues EBANDS = -1205.41847753
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.14930608 eV
energy without entropy = -60.16181846 energy(sigma->0) = -60.15347688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 923
total energy-change (2. order) : 0.8105826E+00 (-0.4636768E-01)
number of electron 76.0000297 magnetization
augmentation part 11.2738603 magnetization
Broyden mixing:
rms(total) = 0.81305E+00 rms(broyden)= 0.81290E+00
rms(prec ) = 0.12543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
2.1581 1.0726 0.7375 0.7375 0.2610 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7329.89829288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.61920505
PAW double counting = 8735.63369217 -8747.91777902
entropy T*S EENTRO = 0.03963680
eigenvalues EBANDS = -1201.29501409
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.33872344 eV
energy without entropy = -59.37836024 energy(sigma->0) = -59.35193570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7537355E-01 (-0.9348814E+00)
number of electron 76.0000302 magnetization
augmentation part 11.0419775 magnetization
Broyden mixing:
rms(total) = 0.96158E+00 rms(broyden)= 0.95366E+00
rms(prec ) = 0.14339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8253
2.1672 1.2410 0.8246 0.4907 0.4907 0.2456 0.3175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7330.81152200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78726268
PAW double counting = 8842.62104828 -8854.79751373
entropy T*S EENTRO = -0.10520065
eigenvalues EBANDS = -1200.43725301
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.26334989 eV
energy without entropy = -59.15814924 energy(sigma->0) = -59.22828300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.3561676E+00 (-0.2500704E+00)
number of electron 76.0000293 magnetization
augmentation part 11.1939402 magnetization
Broyden mixing:
rms(total) = 0.40101E+00 rms(broyden)= 0.39547E+00
rms(prec ) = 0.60502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
2.3837 1.2846 1.0713 0.5917 0.5917 0.2384 0.3092 0.3092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.92051089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79016595
PAW double counting = 8840.12737096 -8852.27375739
entropy T*S EENTRO = 0.03432472
eigenvalues EBANDS = -1199.14460415
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90718227 eV
energy without entropy = -58.94150698 energy(sigma->0) = -58.91862384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 989
total energy-change (2. order) :-0.5732410E-02 (-0.6440928E-02)
number of electron 76.0000296 magnetization
augmentation part 11.1690592 magnetization
Broyden mixing:
rms(total) = 0.17108E+00 rms(broyden)= 0.17081E+00
rms(prec ) = 0.26069E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8519
2.3739 1.6153 1.0266 0.6621 0.6621 0.2400 0.4121 0.3376 0.3376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7332.32961292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.79959342
PAW double counting = 8865.59043688 -8877.69786190
entropy T*S EENTRO = -0.01658742
eigenvalues EBANDS = -1198.73871127
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91291468 eV
energy without entropy = -58.89632725 energy(sigma->0) = -58.90738554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) :-0.1118783E+00 (-0.4962079E-01)
number of electron 76.0000295 magnetization
augmentation part 11.2464918 magnetization
Broyden mixing:
rms(total) = 0.68445E+00 rms(broyden)= 0.68317E+00
rms(prec ) = 0.10577E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8448
2.2293 2.0273 0.9189 0.5764 0.5764 0.6370 0.6370 0.2377 0.3039 0.3039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7332.15398812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76510814
PAW double counting = 8836.56388211 -8848.65564930
entropy T*S EENTRO = 0.06739517
eigenvalues EBANDS = -1199.09136947
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.02479293 eV
energy without entropy = -59.09218810 energy(sigma->0) = -59.04725798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 829
total energy-change (2. order) : 0.1064078E+00 (-0.6641751E-02)
number of electron 76.0000296 magnetization
augmentation part 11.2175094 magnetization
Broyden mixing:
rms(total) = 0.46566E+00 rms(broyden)= 0.46560E+00
rms(prec ) = 0.71976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8732
2.2806 2.2806 1.0037 0.8145 0.8145 0.5695 0.5695 0.2386 0.4055 0.3142
0.3142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.86731663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.78091765
PAW double counting = 8819.92125248 -8832.00169230
entropy T*S EENTRO = 0.02027535
eigenvalues EBANDS = -1199.25165019
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91838510 eV
energy without entropy = -58.93866045 energy(sigma->0) = -58.92514355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2615027E-01 (-0.1141674E-01)
number of electron 76.0000298 magnetization
augmentation part 11.1697461 magnetization
Broyden mixing:
rms(total) = 0.10642E+00 rms(broyden)= 0.10278E+00
rms(prec ) = 0.14250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
2.4547 2.1931 1.0024 1.0024 1.0143 0.5654 0.5654 0.5944 0.5944 0.2385
0.3125 0.3125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.66864447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.77598942
PAW double counting = 8810.60217519 -8822.66461087
entropy T*S EENTRO = -0.04773988
eigenvalues EBANDS = -1199.36923276
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.89223483 eV
energy without entropy = -58.84449495 energy(sigma->0) = -58.87632154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 814
total energy-change (2. order) :-0.2603790E-01 (-0.7292176E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1621553 magnetization
Broyden mixing:
rms(total) = 0.46980E-01 rms(broyden)= 0.45736E-01
rms(prec ) = 0.62926E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9338
2.6118 1.7830 1.7830 0.9978 0.9978 1.0032 0.5780 0.5780 0.2385 0.3127
0.3127 0.4717 0.4717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.72216765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.76270667
PAW double counting = 8812.75694834 -8824.81918735
entropy T*S EENTRO = -0.04954445
eigenvalues EBANDS = -1199.32685683
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91827272 eV
energy without entropy = -58.86872828 energy(sigma->0) = -58.90175791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) :-0.8447649E-02 (-0.1668906E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1603669 magnetization
Broyden mixing:
rms(total) = 0.26449E-01 rms(broyden)= 0.26013E-01
rms(prec ) = 0.40376E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.7186 2.0159 2.0159 1.0128 1.0128 1.0135 0.5749 0.5749 0.6102 0.3128
0.3128 0.2385 0.4812 0.4812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.72861251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75743425
PAW double counting = 8817.08840926 -8829.15411008
entropy T*S EENTRO = -0.04901173
eigenvalues EBANDS = -1199.32065809
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.92672037 eV
energy without entropy = -58.87770864 energy(sigma->0) = -58.91038313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.4230728E-02 (-0.1712835E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1594014 magnetization
Broyden mixing:
rms(total) = 0.15158E-01 rms(broyden)= 0.15009E-01
rms(prec ) = 0.19674E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0524
3.6170 2.4480 2.1525 1.0637 1.0637 1.0007 0.5752 0.5752 0.7510 0.7510
0.2385 0.3128 0.3128 0.4910 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57618288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74734336
PAW double counting = 8814.58073169 -8826.65002914
entropy T*S EENTRO = -0.05399341
eigenvalues EBANDS = -1199.45864924
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93095110 eV
energy without entropy = -58.87695769 energy(sigma->0) = -58.91295330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 883
total energy-change (2. order) :-0.2492750E-02 (-0.7947974E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1483580 magnetization
Broyden mixing:
rms(total) = 0.77953E-01 rms(broyden)= 0.77678E-01
rms(prec ) = 0.11998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0204
3.7302 2.4954 2.2155 1.0201 1.0201 1.0347 0.5744 0.5744 0.7329 0.7329
0.5175 0.2385 0.3127 0.3127 0.4279 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.50838125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74432279
PAW double counting = 8815.44839715 -8827.52169834
entropy T*S EENTRO = -0.06147128
eigenvalues EBANDS = -1199.51444146
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93344385 eV
energy without entropy = -58.87197258 energy(sigma->0) = -58.91295343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1491159E-02 (-0.1596825E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1531679 magnetization
Broyden mixing:
rms(total) = 0.35732E-01 rms(broyden)= 0.35683E-01
rms(prec ) = 0.54201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0450
3.6676 2.6269 2.2563 1.5107 0.9248 0.9248 0.9848 0.7654 0.7654 0.5725
0.5725 0.2385 0.3128 0.3128 0.4678 0.4678 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.53837941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74481513
PAW double counting = 8817.06312817 -8829.13781344
entropy T*S EENTRO = -0.05598887
eigenvalues EBANDS = -1199.48754281
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93195269 eV
energy without entropy = -58.87596382 energy(sigma->0) = -58.91328974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.8307453E-03 (-0.1260470E-03)
number of electron 76.0000298 magnetization
augmentation part 11.1572596 magnetization
Broyden mixing:
rms(total) = 0.47247E-02 rms(broyden)= 0.38970E-02
rms(prec ) = 0.47169E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1106
4.6136 2.6027 2.0845 2.0845 1.0421 0.9295 0.9295 0.8457 0.8457 0.5731
0.5731 0.6888 0.2385 0.3128 0.3128 0.4950 0.4202 0.3994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.56085241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74416037
PAW double counting = 8819.32774102 -8831.40258387
entropy T*S EENTRO = -0.05184149
eigenvalues EBANDS = -1199.46923559
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93278344 eV
energy without entropy = -58.88094194 energy(sigma->0) = -58.91550294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1066331E-02 (-0.3152227E-04)
number of electron 76.0000298 magnetization
augmentation part 11.1549026 magnetization
Broyden mixing:
rms(total) = 0.22086E-01 rms(broyden)= 0.22043E-01
rms(prec ) = 0.34034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1580
5.5177 2.5512 2.2860 2.2860 1.1487 0.9564 0.9564 0.9685 0.5725 0.5725
0.7345 0.7345 0.2385 0.3128 0.3128 0.5251 0.5141 0.4320 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.54345276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74317542
PAW double counting = 8818.86865750 -8830.94367250
entropy T*S EENTRO = -0.05519603
eigenvalues EBANDS = -1199.48318994
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93384977 eV
energy without entropy = -58.87865373 energy(sigma->0) = -58.91545109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.3361701E-04 (-0.6450122E-04)
number of electron 76.0000298 magnetization
augmentation part 11.1582647 magnetization
Broyden mixing:
rms(total) = 0.68972E-02 rms(broyden)= 0.66773E-02
rms(prec ) = 0.10142E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1896
6.2367 2.5362 2.5362 2.0929 0.9590 0.9590 1.0744 1.0744 0.8708 0.8708
0.5728 0.5728 0.7889 0.2385 0.3128 0.3128 0.5109 0.4472 0.4472 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.56777404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74362442
PAW double counting = 8819.63135274 -8831.70732562
entropy T*S EENTRO = -0.05161331
eigenvalues EBANDS = -1199.46190887
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93381615 eV
energy without entropy = -58.88220284 energy(sigma->0) = -58.91661171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 691
total energy-change (2. order) :-0.2573443E-03 (-0.3929203E-05)
number of electron 76.0000298 magnetization
augmentation part 11.1589241 magnetization
Broyden mixing:
rms(total) = 0.12499E-01 rms(broyden)= 0.12475E-01
rms(prec ) = 0.19331E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2400
6.5547 3.1067 2.7518 1.7420 1.6611 1.2824 0.9687 0.9687 1.0272 0.7731
0.7731 0.5727 0.5727 0.6446 0.2385 0.3128 0.3128 0.5074 0.4466 0.4466
0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57532783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74385217
PAW double counting = 8820.03194798 -8832.10813041
entropy T*S EENTRO = -0.05072783
eigenvalues EBANDS = -1199.45551612
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93407350 eV
energy without entropy = -58.88334567 energy(sigma->0) = -58.91716422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 598
total energy-change (2. order) :-0.1196747E-04 (-0.1956821E-04)
number of electron 76.0000298 magnetization
augmentation part 11.1570788 magnetization
Broyden mixing:
rms(total) = 0.29660E-02 rms(broyden)= 0.28356E-02
rms(prec ) = 0.42950E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
7.2573 3.4525 2.5315 2.1718 1.9121 1.1451 0.9622 0.9622 0.9635 0.9635
0.7821 0.7821 0.5727 0.5727 0.6444 0.2385 0.3128 0.3128 0.4812 0.4610
0.4363 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57127058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74395733
PAW double counting = 8819.95115744 -8832.02693032
entropy T*S EENTRO = -0.05263290
eigenvalues EBANDS = -1199.45819497
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93408546 eV
energy without entropy = -58.88145256 energy(sigma->0) = -58.91654116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 600
total energy-change (2. order) :-0.8394332E-04 (-0.7120041E-06)
number of electron 76.0000298 magnetization
augmentation part 11.1572800 magnetization
Broyden mixing:
rms(total) = 0.94620E-03 rms(broyden)= 0.92359E-03
rms(prec ) = 0.13226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
7.4300 3.6207 2.5035 2.0542 2.0542 1.2244 0.9681 0.9681 1.0241 0.9049
0.9049 0.5727 0.5727 0.7324 0.7324 0.6865 0.2385 0.3128 0.3128 0.4870
0.4503 0.4372 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57322877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74379034
PAW double counting = 8819.72885406 -8831.80479683
entropy T*S EENTRO = -0.05223286
eigenvalues EBANDS = -1199.45638388
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93416941 eV
energy without entropy = -58.88193654 energy(sigma->0) = -58.91675845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1252950E-04 (-0.1003203E-06)
number of electron 76.0000298 magnetization
augmentation part 11.1573098 magnetization
Broyden mixing:
rms(total) = 0.66400E-03 rms(broyden)= 0.66344E-03
rms(prec ) = 0.98591E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
7.6157 3.7383 2.6836 2.6836 1.8092 1.8092 1.1062 1.1062 0.9686 0.9686
0.9018 0.9018 0.5727 0.5727 0.7495 0.7495 0.6475 0.2385 0.3128 0.3128
0.4849 0.4476 0.4367 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57378551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74376554
PAW double counting = 8819.59119689 -8831.66715174
entropy T*S EENTRO = -0.05225963
eigenvalues EBANDS = -1199.45577602
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93418194 eV
energy without entropy = -58.88192230 energy(sigma->0) = -58.91676206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 580
total energy-change (2. order) :-0.1490385E-04 (-0.2359924E-06)
number of electron 76.0000298 magnetization
augmentation part 11.1574521 magnetization
Broyden mixing:
rms(total) = 0.36796E-03 rms(broyden)= 0.36055E-03
rms(prec ) = 0.55214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
7.7078 4.1329 2.8038 2.8038 2.0991 1.6996 1.2768 0.9681 0.9681 0.9844
0.9844 0.8725 0.8725 0.5727 0.5727 0.7607 0.7607 0.6294 0.2385 0.3128
0.3128 0.4847 0.3771 0.4365 0.4476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57363572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74365257
PAW double counting = 8819.42298407 -8831.49890954
entropy T*S EENTRO = -0.05220025
eigenvalues EBANDS = -1199.45591650
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93419684 eV
energy without entropy = -58.88199659 energy(sigma->0) = -58.91679676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 480
total energy-change (2. order) :-0.2796469E-05 (-0.3585006E-07)
number of electron 76.0000298 magnetization
augmentation part 11.1574521 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1716.74732475
-Hartree energ DENC = -7331.57378918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.74365820
PAW double counting = 8819.46205354 -8831.53794379
entropy T*S EENTRO = -0.05226716
eigenvalues EBANDS = -1199.45573977
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.93419964 eV
energy without entropy = -58.88193248 energy(sigma->0) = -58.91677725
--------------------------------------------------------------------------------------------------------
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 -96.8673 2 -95.7234 3 -77.5467 4 -86.7056 5 -86.6929
6 -86.6894 7 -85.2735 8 -85.0998 9 -88.4997 10 -84.9046
11 -85.6603 12 -84.1681
E-fermi : -7.6600 XC(G=0): -2.2163 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -33.2069 2.00000
2 -31.3359 2.00000
3 -30.6792 2.00000
4 -30.6730 2.00000
5 -30.0901 2.00000
6 -29.4181 2.00000
7 -29.0485 2.00000
8 -28.7969 2.00000
9 -26.6121 2.00000
10 -21.4125 2.00000
11 -15.4598 2.00000
12 -14.8064 2.00000
13 -13.9170 2.00000
14 -13.3720 2.00000
15 -13.3128 2.00000
16 -12.8699 2.00000
17 -12.8260 2.00000
18 -12.0911 2.00000
19 -11.7355 2.00000
20 -11.6487 2.00000
21 -11.5247 2.00000
22 -11.5171 2.00000
23 -11.2217 2.00000
24 -11.0150 2.00000
25 -10.8873 2.00000
26 -10.6747 2.00000
27 -10.5185 2.00000
28 -10.3519 2.00000
29 -10.0745 2.00000
30 -9.9175 2.00000
31 -9.8131 2.00000
32 -9.1458 2.00000
33 -9.0049 2.00000
34 -8.7574 2.00000
35 -8.6263 2.00000
36 -7.8168 1.97173
37 -7.7776 1.82925
38 -7.7714 1.79965
39 -7.5795 0.37625
40 -2.0004 0.00000
41 -1.1574 0.00000
42 0.3635 0.00000
43 0.8393 0.00000
44 0.9246 0.00000
45 1.1962 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -33.2081 2.00000
2 -31.3374 2.00000
3 -30.6805 2.00000
4 -30.6744 2.00000
5 -30.0913 2.00000
6 -29.4197 2.00000
7 -29.0496 2.00000
8 -28.7983 2.00000
9 -26.6136 2.00000
10 -21.4129 2.00000
11 -15.4607 2.00000
12 -14.8072 2.00000
13 -13.9177 2.00000
14 -13.3733 2.00000
15 -13.3136 2.00000
16 -12.8706 2.00000
17 -12.8273 2.00000
18 -12.0921 2.00000
19 -11.7367 2.00000
20 -11.6498 2.00000
21 -11.5261 2.00000
22 -11.5185 2.00000
23 -11.2230 2.00000
24 -11.0166 2.00000
25 -10.8885 2.00000
26 -10.6760 2.00000
27 -10.5200 2.00000
28 -10.3532 2.00000
29 -10.0758 2.00000
30 -9.9186 2.00000
31 -9.8143 2.00000
32 -9.1473 2.00000
33 -9.0065 2.00000
34 -8.7590 2.00000
35 -8.6281 2.00000
36 -7.8189 1.97719
37 -7.7792 1.83640
38 -7.7732 1.80851
39 -7.5815 0.38920
40 -2.0141 0.00000
41 -1.1231 0.00000
42 0.3854 0.00000
43 0.7463 0.00000
44 1.0037 0.00000
45 1.1269 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -33.2082 2.00000
2 -31.3370 2.00000
3 -30.6807 2.00000
4 -30.6745 2.00000
5 -30.0913 2.00000
6 -29.4196 2.00000
7 -29.0499 2.00000
8 -28.7980 2.00000
9 -26.6136 2.00000
10 -21.4129 2.00000
11 -15.4606 2.00000
12 -14.8077 2.00000
13 -13.9179 2.00000
14 -13.3725 2.00000
15 -13.3136 2.00000
16 -12.8714 2.00000
17 -12.8273 2.00000
18 -12.0922 2.00000
19 -11.7337 2.00000
20 -11.6527 2.00000
21 -11.5264 2.00000
22 -11.5171 2.00000
23 -11.2218 2.00000
24 -11.0166 2.00000
25 -10.8890 2.00000
26 -10.6764 2.00000
27 -10.5202 2.00000
28 -10.3539 2.00000
29 -10.0748 2.00000
30 -9.9192 2.00000
31 -9.8160 2.00000
32 -9.1472 2.00000
33 -9.0060 2.00000
34 -8.7590 2.00000
35 -8.6283 2.00000
36 -7.8185 1.97625
37 -7.7792 1.83629
38 -7.7729 1.80698
39 -7.5813 0.38751
40 -2.0000 0.00000
41 -1.0577 0.00000
42 -0.0124 0.00000
43 0.9703 0.00000
44 1.0161 0.00000
45 1.2678 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -33.2082 2.00000
2 -31.3371 2.00000
3 -30.6805 2.00000
4 -30.6746 2.00000
5 -30.0915 2.00000
6 -29.4193 2.00000
7 -29.0496 2.00000
8 -28.7985 2.00000
9 -26.6136 2.00000
10 -21.4129 2.00000
11 -15.4607 2.00000
12 -14.8073 2.00000
13 -13.9177 2.00000
14 -13.3735 2.00000
15 -13.3134 2.00000
16 -12.8710 2.00000
17 -12.8273 2.00000
18 -12.0922 2.00000
19 -11.7365 2.00000
20 -11.6501 2.00000
21 -11.5259 2.00000
22 -11.5183 2.00000
23 -11.2230 2.00000
24 -11.0168 2.00000
25 -10.8884 2.00000
26 -10.6757 2.00000
27 -10.5205 2.00000
28 -10.3532 2.00000
29 -10.0759 2.00000
30 -9.9190 2.00000
31 -9.8141 2.00000
32 -9.1475 2.00000
33 -9.0065 2.00000
34 -8.7588 2.00000
35 -8.6277 2.00000
36 -7.8190 1.97765
37 -7.7792 1.83626
38 -7.7730 1.80743
39 -7.5810 0.38578
40 -2.0021 0.00000
41 -1.1253 0.00000
42 0.3644 0.00000
43 0.5639 0.00000
44 1.0583 0.00000
45 1.2857 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -33.2081 2.00000
2 -31.3369 2.00000
3 -30.6807 2.00000
4 -30.6744 2.00000
5 -30.0911 2.00000
6 -29.4195 2.00000
7 -29.0498 2.00000
8 -28.7981 2.00000
9 -26.6135 2.00000
10 -21.4128 2.00000
11 -15.4605 2.00000
12 -14.8076 2.00000
13 -13.9178 2.00000
14 -13.3726 2.00000
15 -13.3134 2.00000
16 -12.8712 2.00000
17 -12.8274 2.00000
18 -12.0922 2.00000
19 -11.7336 2.00000
20 -11.6528 2.00000
21 -11.5261 2.00000
22 -11.5171 2.00000
23 -11.2218 2.00000
24 -11.0166 2.00000
25 -10.8888 2.00000
26 -10.6766 2.00000
27 -10.5203 2.00000
28 -10.3535 2.00000
29 -10.0746 2.00000
30 -9.9192 2.00000
31 -9.8161 2.00000
32 -9.1473 2.00000
33 -9.0057 2.00000
34 -8.7589 2.00000
35 -8.6284 2.00000
36 -7.8181 1.97522
37 -7.7793 1.83668
38 -7.7728 1.80646
39 -7.5815 0.38936
40 -2.0101 0.00000
41 -1.0276 0.00000
42 0.0487 0.00000
43 0.9358 0.00000
44 1.0596 0.00000
45 1.2097 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -33.2081 2.00000
2 -31.3372 2.00000
3 -30.6807 2.00000
4 -30.6742 2.00000
5 -30.0913 2.00000
6 -29.4193 2.00000
7 -29.0495 2.00000
8 -28.7984 2.00000
9 -26.6135 2.00000
10 -21.4128 2.00000
11 -15.4607 2.00000
12 -14.8076 2.00000
13 -13.9178 2.00000
14 -13.3727 2.00000
15 -13.3135 2.00000
16 -12.8710 2.00000
17 -12.8272 2.00000
18 -12.0921 2.00000
19 -11.7336 2.00000
20 -11.6531 2.00000
21 -11.5263 2.00000
22 -11.5172 2.00000
23 -11.2216 2.00000
24 -11.0165 2.00000
25 -10.8887 2.00000
26 -10.6762 2.00000
27 -10.5201 2.00000
28 -10.3536 2.00000
29 -10.0745 2.00000
30 -9.9195 2.00000
31 -9.8163 2.00000
32 -9.1473 2.00000
33 -9.0063 2.00000
34 -8.7586 2.00000
35 -8.6283 2.00000
36 -7.8186 1.97661
37 -7.7790 1.83563
38 -7.7727 1.80617
39 -7.5810 0.38572
40 -1.9993 0.00000
41 -1.0291 0.00000
42 0.0463 0.00000
43 0.6490 0.00000
44 1.1452 0.00000
45 1.2310 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -33.2081 2.00000
2 -31.3372 2.00000
3 -30.6805 2.00000
4 -30.6742 2.00000
5 -30.0912 2.00000
6 -29.4197 2.00000
7 -29.0495 2.00000
8 -28.7982 2.00000
9 -26.6135 2.00000
10 -21.4128 2.00000
11 -15.4606 2.00000
12 -14.8072 2.00000
13 -13.9177 2.00000
14 -13.3734 2.00000
15 -13.3136 2.00000
16 -12.8708 2.00000
17 -12.8272 2.00000
18 -12.0919 2.00000
19 -11.7366 2.00000
20 -11.6498 2.00000
21 -11.5258 2.00000
22 -11.5183 2.00000
23 -11.2230 2.00000
24 -11.0166 2.00000
25 -10.8884 2.00000
26 -10.6761 2.00000
27 -10.5201 2.00000
28 -10.3531 2.00000
29 -10.0759 2.00000
30 -9.9188 2.00000
31 -9.8141 2.00000
32 -9.1471 2.00000
33 -9.0069 2.00000
34 -8.7588 2.00000
35 -8.6280 2.00000
36 -7.8184 1.97599
37 -7.7790 1.83566
38 -7.7732 1.80818
39 -7.5809 0.38546
40 -2.0124 0.00000
41 -1.0938 0.00000
42 0.3988 0.00000
43 0.6392 0.00000
44 0.9690 0.00000
45 1.2546 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -33.2072 2.00000
2 -31.3361 2.00000
3 -30.6796 2.00000
4 -30.6733 2.00000
5 -30.0904 2.00000
6 -29.4181 2.00000
7 -29.0487 2.00000
8 -28.7971 2.00000
9 -26.6124 2.00000
10 -21.4125 2.00000
11 -15.4600 2.00000
12 -14.8069 2.00000
13 -13.9171 2.00000
14 -13.3719 2.00000
15 -13.3131 2.00000
16 -12.8702 2.00000
17 -12.8263 2.00000
18 -12.0914 2.00000
19 -11.7327 2.00000
20 -11.6522 2.00000
21 -11.5252 2.00000
22 -11.5164 2.00000
23 -11.2210 2.00000
24 -11.0154 2.00000
25 -10.8877 2.00000
26 -10.6752 2.00000
27 -10.5188 2.00000
28 -10.3523 2.00000
29 -10.0737 2.00000
30 -9.9183 2.00000
31 -9.8151 2.00000
32 -9.1463 2.00000
33 -9.0047 2.00000
34 -8.7575 2.00000
35 -8.6277 2.00000
36 -7.8166 1.97118
37 -7.7780 1.83078
38 -7.7716 1.80038
39 -7.5798 0.37817
40 -2.0069 0.00000
41 -1.0012 0.00000
42 0.0970 0.00000
43 0.7292 0.00000
44 1.1340 0.00000
45 1.2581 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
19.981 27.887 -0.000 0.000 -0.001 -0.000 0.000 -0.003
27.887 38.926 -0.000 0.000 -0.002 -0.000 0.000 -0.004
-0.000 -0.000 4.396 -0.000 0.002 8.205 -0.000 0.003
0.000 0.000 -0.000 4.399 0.000 -0.000 8.210 0.000
-0.001 -0.002 0.002 0.000 4.399 0.003 0.000 8.210
-0.000 -0.000 8.205 -0.000 0.003 15.322 -0.000 0.005
0.000 0.000 -0.000 8.210 0.000 -0.000 15.331 0.000
-0.003 -0.004 0.003 0.000 8.210 0.005 0.000 15.331
total augmentation occupancy for first ion, spin component: 1
12.710 -6.880 1.308 0.078 -0.501 -0.556 -0.033 0.215
-6.880 3.956 -0.874 -0.054 0.347 0.355 0.022 -0.142
1.308 -0.874 4.608 -0.078 0.654 -1.442 0.035 -0.287
0.078 -0.054 -0.078 6.511 0.030 0.036 -2.241 -0.013
-0.501 0.347 0.654 0.030 6.422 -0.288 -0.013 -2.196
-0.556 0.355 -1.442 0.036 -0.288 0.477 -0.015 0.122
-0.033 0.022 0.035 -2.241 -0.013 -0.015 0.808 0.006
0.215 -0.142 -0.287 -0.013 -2.196 0.122 0.006 0.787
------------------------ 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 832.79375 2345.01292 -1461.06427 -174.07515 183.70421 -237.06667
Hartree 2538.17366 4185.36206 608.04853 -180.44274 154.37881 -168.64377
E(xc) -406.91140 -407.48702 -408.10173 0.20666 0.10309 -0.28449
Local -4428.16769 -7648.32728 -240.09550 360.40937 -342.00317 402.93232
n-local -301.84771 -312.72600 -303.47657 -1.25054 -0.66148 0.82629
augment 146.90732 155.25105 150.88016 -0.19014 0.81335 -0.12802
Kinetic 1588.85513 1651.12413 1622.38613 -4.41360 3.79864 2.00977
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.1183090 -11.7115033 -11.3446171 0.2438561 0.1334407 -0.3545744
in kB -16.2113253 -18.7639051 -18.1760883 0.3907007 0.2137956 -0.5680910
external PRESSURE = -17.7171062 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
-----------------------------------------------------------------------------------------------
0.321E+02 -.515E+02 -.930E+01 -.320E+02 0.526E+02 0.931E+01 0.992E-02 -.114E+01 -.206E-01 -.170E-03 0.703E-03 -.802E-04
0.328E+02 0.311E+02 0.173E+01 -.350E+02 -.376E+02 -.155E+01 0.196E+01 0.634E+01 0.177E+00 -.313E-03 -.679E-03 0.276E-03
0.597E+02 -.175E+02 -.489E+02 -.783E+02 0.726E+00 0.540E+02 0.186E+02 0.166E+02 -.514E+01 0.105E-03 -.820E-04 0.535E-03
0.980E+01 -.215E+03 0.349E+03 -.338E+01 0.237E+03 -.395E+03 -.647E+01 -.220E+02 0.462E+02 0.270E-03 0.892E-03 -.462E-03
-.137E+03 -.232E+03 -.307E+03 0.163E+03 0.257E+03 0.344E+03 -.262E+02 -.256E+02 -.367E+02 0.474E-03 0.968E-03 0.215E-03
0.388E+03 -.110E+03 -.980E+02 -.439E+03 0.105E+03 0.110E+03 0.513E+02 0.544E+01 -.122E+02 -.417E-03 0.305E-03 -.129E-03
0.355E+03 0.106E+02 -.224E+03 -.387E+03 0.615E+01 0.245E+03 0.324E+02 -.169E+02 -.213E+02 -.721E-03 -.598E-03 0.768E-04
-.487E+02 0.276E+03 -.332E+03 0.634E+02 -.306E+03 0.367E+03 -.147E+02 0.310E+02 -.348E+02 0.107E-02 -.632E-03 -.101E-03
-.476E+03 -.144E+03 0.301E+02 0.527E+03 0.151E+03 -.379E+02 -.509E+02 -.715E+01 0.793E+01 0.263E-02 0.417E-03 -.258E-03
0.283E+03 0.210E+03 0.302E+03 -.311E+03 -.231E+03 -.334E+03 0.280E+02 0.205E+02 0.320E+02 -.395E-03 -.583E-03 -.308E-03
-.200E+03 0.845E+02 0.343E+03 0.235E+03 -.847E+02 -.370E+03 -.344E+02 0.203E+00 0.263E+02 0.212E-02 -.149E-02 -.263E-04
-.296E+03 0.149E+03 -.862E+01 0.297E+03 -.150E+03 0.868E+01 -.132E+01 0.797E+00 -.588E-01 0.832E-03 -.656E-03 -.581E-04
-----------------------------------------------------------------------------------------------
0.154E+01 -.816E+01 -.241E+01 0.000E+00 -.284E-13 0.185E-12 -.154E+01 0.814E+01 0.243E+01 0.548E-02 -.144E-02 -.322E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.98679 7.56055 5.41056 0.125689 -0.068680 -0.004730
3.18181 3.97613 5.10236 -0.303648 -0.186691 0.365362
3.83301 5.93278 5.30421 0.057464 -0.105310 -0.047275
3.18799 8.22454 3.99081 -0.045457 -0.011832 0.095195
3.78717 8.32955 6.53275 -0.098952 0.014373 -0.037246
1.46339 7.41409 5.76747 0.129864 0.074588 -0.045326
1.98848 4.77644 5.90536 -0.157991 -0.060466 -0.067626
3.65773 2.97541 6.25150 0.015655 0.204709 -0.147992
5.15330 6.23262 5.10478 -0.000561 0.117441 0.089126
2.22289 3.29070 4.01128 -0.027538 0.026206 0.096448
4.49338 4.01559 4.12202 0.257158 0.049159 -0.299428
6.28810 2.99912 4.96961 0.048317 -0.053497 0.003493
-----------------------------------------------------------------------------------
total drift: 0.012613 -0.024045 0.013501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.9341996369 eV
energy without entropy= -58.8819324757 energy(sigma->0) = -58.91677725
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.627 0.939 0.494 2.060
2 0.593 0.896 0.505 1.993
3 1.054 1.881 0.027 2.963
4 1.477 3.741 0.006 5.225
5 1.477 3.742 0.006 5.225
6 1.478 3.742 0.007 5.226
7 1.477 3.739 0.005 5.221
8 1.475 3.748 0.006 5.228
9 1.499 3.624 0.014 5.136
10 1.474 3.749 0.006 5.229
11 1.484 3.711 0.006 5.200
12 1.501 3.529 0.000 5.030
--------------------------------------------------
tot 15.62 37.04 1.08 53.74
total amount of memory used by VASP MPI-rank0 241666. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1618. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 36. kBytes
wavefun : 105292. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 200.713
User time (sec): 199.669
System time (sec): 1.044
Elapsed time (sec): 201.286
Maximum memory used (kb): 921916.
Average memory used (kb): N/A
Minor page faults: 218304
Major page faults: 0
Voluntary context switches: 4387