./iterations/neb0_image04_iter55_OUTCAR.out output for 40: 572-->565: F2 + F3Si-NF-SiF3, to SiF4 + F3Si-NF2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.20 02:03:23
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 0.302 0.757 0.539- 6 1.57 5 1.58 4 1.58 3 1.83
2 0.319 0.394 0.514- 8 1.59 10 1.60 7 1.61 11 1.67 3 2.10
3 0.382 0.593 0.527- 9 1.38 1 1.83 2 2.10
4 0.316 0.830 0.400- 1 1.58
5 0.383 0.832 0.652- 1 1.58
6 0.150 0.743 0.578- 1 1.57
7 0.198 0.464 0.595- 2 1.61
8 0.367 0.287 0.621- 2 1.59
9 0.513 0.629 0.501- 3 1.38
10 0.228 0.330 0.399- 2 1.60
11 0.456 0.401 0.419- 2 1.67
12 0.610 0.312 0.503-
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)
0.301619570 0.757189570 0.539099350
0.318714230 0.393959270 0.513585770
0.382214710 0.593182600 0.527194740
0.316243560 0.829868060 0.399900240
0.382773460 0.832120930 0.651658150
0.150287910 0.743147330 0.578369760
0.198457220 0.463888250 0.594550950
0.367058540 0.287407980 0.620574950
0.513175780 0.628766480 0.501330390
0.227649070 0.330480110 0.398810620
0.456266040 0.400508860 0.418744780
0.609943660 0.312232370 0.503451040
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)
0.30161957 0.75718957 0.53909935
0.31871423 0.39395927 0.51358577
0.38221471 0.59318260 0.52719474
0.31624356 0.82986806 0.39990024
0.38277346 0.83212093 0.65165815
0.15028791 0.74314733 0.57836976
0.19845722 0.46388825 0.59455095
0.36705854 0.28740798 0.62057495
0.51317578 0.62876648 0.50133039
0.22764907 0.33048011 0.39881062
0.45626604 0.40050886 0.41874478
0.60994366 0.31223237 0.50345104
position of ions in cartesian coordinates (Angst):
3.01619570 7.57189570 5.39099350
3.18714230 3.93959270 5.13585770
3.82214710 5.93182600 5.27194740
3.16243560 8.29868060 3.99900240
3.82773460 8.32120930 6.51658150
1.50287910 7.43147330 5.78369760
1.98457220 4.63888250 5.94550950
3.67058540 2.87407980 6.20574950
5.13175780 6.28766480 5.01330390
2.27649070 3.30480110 3.98810620
4.56266040 4.00508860 4.18744780
6.09943660 3.12232370 5.03451040
--------------------------------------------------------------------------------------------------------
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 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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 4057 (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) : 0.7974469E+03 (-0.2588348E+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 = 1789.17174407
-Hartree energ DENC = -7290.22309205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18951129
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00347985
eigenvalues EBANDS = -449.50863871
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 797.44687310 eV
energy without entropy = 797.44339325 energy(sigma->0) = 797.44571315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6933209E+03 (-0.6741778E+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 = 1789.17174407
-Hartree energ DENC = -7290.22309205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18951129
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00774699
eigenvalues EBANDS = -1142.81826698
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 104.12601799 eV
energy without entropy = 104.13376498 energy(sigma->0) = 104.12860032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 839
total energy-change (2. order) :-0.1647477E+03 (-0.1641064E+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 = 1789.17174407
-Hartree energ DENC = -7290.22309205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18951129
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00195485
eigenvalues EBANDS = -1307.57564426
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.62165746 eV
energy without entropy = -60.62361230 energy(sigma->0) = -60.62230907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.4710985E+01 (-0.4698022E+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 = 1789.17174407
-Hartree energ DENC = -7290.22309205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18951129
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01189860
eigenvalues EBANDS = -1312.29657337
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.33264281 eV
energy without entropy = -65.34454141 energy(sigma->0) = -65.33660901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) :-0.7347808E-01 (-0.7335565E-01)
number of electron 76.0000316 magnetization
augmentation part 12.1103393 magnetization
Broyden mixing:
rms(total) = 0.20869E+01 rms(broyden)= 0.20828E+01
rms(prec ) = 0.26391E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7290.22309205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.18951129
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.01186620
eigenvalues EBANDS = -1312.37001905
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.40612089 eV
energy without entropy = -65.41798709 energy(sigma->0) = -65.41007629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) :-0.2031477E+00 (-0.1316238E+02)
number of electron 76.0000266 magnetization
augmentation part 10.9730564 magnetization
Broyden mixing:
rms(total) = 0.21092E+01 rms(broyden)= 0.21002E+01
rms(prec ) = 0.26757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4971
0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7392.34502037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.18981602
PAW double counting = 6513.93447722 -6528.97505462
entropy T*S EENTRO = 0.02373948
eigenvalues EBANDS = -1214.34147418
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.60926859 eV
energy without entropy = -65.63300808 energy(sigma->0) = -65.61718175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 963
total energy-change (2. order) : 0.6535838E+01 (-0.1603082E+01)
number of electron 76.0000289 magnetization
augmentation part 11.1227842 magnetization
Broyden mixing:
rms(total) = 0.95304E+00 rms(broyden)= 0.95121E+00
rms(prec ) = 0.11069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7460
0.8196 0.6725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7388.45020398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.87807163
PAW double counting = 7003.91175762 -7017.86475856
entropy T*S EENTRO = 0.04881592
eigenvalues EBANDS = -1212.50136070
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.07343021 eV
energy without entropy = -59.12224613 energy(sigma->0) = -59.08970218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.7035197E+00 (-0.1888716E+01)
number of electron 76.0000297 magnetization
augmentation part 11.3617681 magnetization
Broyden mixing:
rms(total) = 0.10390E+01 rms(broyden)= 0.10315E+01
rms(prec ) = 0.15222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
1.5886 0.4758 0.4758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7389.43131847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02419042
PAW double counting = 7667.60701913 -7680.81019983
entropy T*S EENTRO = 0.04104995
eigenvalues EBANDS = -1213.11193895
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77694991 eV
energy without entropy = -59.81799985 energy(sigma->0) = -59.79063322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3844703E-02 (-0.2343017E+01)
number of electron 76.0000284 magnetization
augmentation part 11.0451839 magnetization
Broyden mixing:
rms(total) = 0.10690E+01 rms(broyden)= 0.10631E+01
rms(prec ) = 0.15572E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
1.6068 0.8796 0.3801 0.3801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7398.16957140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.68742180
PAW double counting = 8376.79629135 -8389.67346220
entropy T*S EENTRO = -0.10260646
eigenvalues EBANDS = -1205.22311556
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.78079461 eV
energy without entropy = -59.67818815 energy(sigma->0) = -59.74659246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2979020E-01 (-0.1827714E+01)
number of electron 76.0000298 magnetization
augmentation part 11.3282299 magnetization
Broyden mixing:
rms(total) = 0.99669E+00 rms(broyden)= 0.98950E+00
rms(prec ) = 0.14717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
1.9902 0.9032 0.9032 0.3664 0.3664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7398.47003749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56600626
PAW double counting = 8561.38280208 -8573.95886359
entropy T*S EENTRO = 0.01289757
eigenvalues EBANDS = -1205.24763749
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.81058481 eV
energy without entropy = -59.82348238 energy(sigma->0) = -59.81488400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.8364050E+00 (-0.3818440E+00)
number of electron 76.0000290 magnetization
augmentation part 11.1276982 magnetization
Broyden mixing:
rms(total) = 0.36890E+00 rms(broyden)= 0.35905E+00
rms(prec ) = 0.45488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8579
2.2005 1.0251 0.5650 0.5650 0.3959 0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.95302087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91978052
PAW double counting = 8874.26366934 -8886.61314560
entropy T*S EENTRO = 0.03699803
eigenvalues EBANDS = -1199.53270904
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.97417977 eV
energy without entropy = -59.01117780 energy(sigma->0) = -58.98651244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 955
total energy-change (2. order) : 0.5693565E-01 (-0.1510700E-01)
number of electron 76.0000287 magnetization
augmentation part 11.1292051 magnetization
Broyden mixing:
rms(total) = 0.29603E+00 rms(broyden)= 0.29469E+00
rms(prec ) = 0.35725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8022
2.1503 1.0689 0.5175 0.5175 0.6101 0.3757 0.3757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.70695402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91786434
PAW double counting = 8963.47875022 -8975.71939979
entropy T*S EENTRO = 0.04802821
eigenvalues EBANDS = -1199.83978093
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.91724412 eV
energy without entropy = -58.96527233 energy(sigma->0) = -58.93325352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.3150338E-01 (-0.1018042E+00)
number of electron 76.0000294 magnetization
augmentation part 11.2308294 magnetization
Broyden mixing:
rms(total) = 0.51263E+00 rms(broyden)= 0.50851E+00
rms(prec ) = 0.77123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
2.1038 1.1722 0.6643 0.6643 0.5992 0.5992 0.3472 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.29857760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.89654908
PAW double counting = 8938.13370909 -8950.37011879
entropy T*S EENTRO = 0.04080099
eigenvalues EBANDS = -1200.25535811
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.94874750 eV
energy without entropy = -58.98954849 energy(sigma->0) = -58.96234783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.9002373E-01 (-0.7368654E-01)
number of electron 76.0000286 magnetization
augmentation part 11.1414051 magnetization
Broyden mixing:
rms(total) = 0.21676E+00 rms(broyden)= 0.20998E+00
rms(prec ) = 0.24636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
2.0418 1.3824 0.8243 0.8243 0.7303 0.7303 0.3729 0.3729 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.26247206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91541492
PAW double counting = 8929.68719291 -8941.88878229
entropy T*S EENTRO = 0.05511133
eigenvalues EBANDS = -1200.26943643
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.85872377 eV
energy without entropy = -58.91383510 energy(sigma->0) = -58.87709422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.4515714E-01 (-0.3600785E-01)
number of electron 76.0000286 magnetization
augmentation part 11.0875519 magnetization
Broyden mixing:
rms(total) = 0.48475E+00 rms(broyden)= 0.48330E+00
rms(prec ) = 0.71054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
2.1096 2.1096 1.0323 0.7802 0.7802 0.5306 0.5306 0.3569 0.3569 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.02417380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90851796
PAW double counting = 8916.97849468 -8929.13860021
entropy T*S EENTRO = 0.01821524
eigenvalues EBANDS = -1200.55058262
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90388091 eV
energy without entropy = -58.92209615 energy(sigma->0) = -58.90995266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1031
total energy-change (2. order) : 0.7526939E-01 (-0.5978549E-01)
number of electron 76.0000289 magnetization
augmentation part 11.1717919 magnetization
Broyden mixing:
rms(total) = 0.10918E+00 rms(broyden)= 0.10026E+00
rms(prec ) = 0.15629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8747
2.3746 1.8595 1.0494 0.8686 0.8686 0.5668 0.5668 0.5142 0.3557 0.3557
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.26348815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.93261816
PAW double counting = 8898.43879422 -8910.56997514
entropy T*S EENTRO = 0.02139848
eigenvalues EBANDS = -1200.29220695
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.82861152 eV
energy without entropy = -58.85001000 energy(sigma->0) = -58.83574434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.3927144E-01 (-0.7430235E-03)
number of electron 76.0000289 magnetization
augmentation part 11.1659267 magnetization
Broyden mixing:
rms(total) = 0.63679E-01 rms(broyden)= 0.63380E-01
rms(prec ) = 0.98681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
2.4596 1.9364 0.9396 0.9396 1.0062 0.6620 0.6620 0.4944 0.4944 0.3556
0.3556 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.42551391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92107387
PAW double counting = 8906.97298839 -8919.09054773
entropy T*S EENTRO = 0.01738248
eigenvalues EBANDS = -1200.16751390
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86788295 eV
energy without entropy = -58.88526543 energy(sigma->0) = -58.87367711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4727313E-02 (-0.1299807E-02)
number of electron 76.0000290 magnetization
augmentation part 11.1793829 magnetization
Broyden mixing:
rms(total) = 0.15344E+00 rms(broyden)= 0.15318E+00
rms(prec ) = 0.23343E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
2.5835 1.9683 1.2217 1.2217 0.8442 0.8442 0.6065 0.6065 0.5823 0.5823
0.3562 0.3562 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.41153160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91903347
PAW double counting = 8902.19001881 -8914.29871561
entropy T*S EENTRO = 0.02361963
eigenvalues EBANDS = -1200.19928283
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87261027 eV
energy without entropy = -58.89622990 energy(sigma->0) = -58.88048348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 899
total energy-change (2. order) : 0.6420141E-02 (-0.3322353E-02)
number of electron 76.0000289 magnetization
augmentation part 11.1580371 magnetization
Broyden mixing:
rms(total) = 0.30784E-01 rms(broyden)= 0.29301E-01
rms(prec ) = 0.33596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9337
2.7566 2.1655 1.3241 0.8732 0.8732 0.9830 0.9830 0.5974 0.5974 0.4801
0.4801 0.3566 0.3566 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.32101515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.92050470
PAW double counting = 8900.05403501 -8912.15852003
entropy T*S EENTRO = 0.00819837
eigenvalues EBANDS = -1200.27364088
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.86619013 eV
energy without entropy = -58.87438850 energy(sigma->0) = -58.86892292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 995
total energy-change (2. order) :-0.6618626E-02 (-0.6861416E-03)
number of electron 76.0000290 magnetization
augmentation part 11.1664292 magnetization
Broyden mixing:
rms(total) = 0.76272E-01 rms(broyden)= 0.76113E-01
rms(prec ) = 0.98569E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
2.9880 2.2301 1.2556 1.1659 1.1659 0.8436 0.8436 0.7065 0.7065 0.5344
0.5344 0.3565 0.3565 0.4537 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.21650999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.91215215
PAW double counting = 8897.57259287 -8909.67649765
entropy T*S EENTRO = 0.00607203
eigenvalues EBANDS = -1200.37486601
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87280875 eV
energy without entropy = -58.87888079 energy(sigma->0) = -58.87483276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.2589501E-03 (-0.1525653E-03)
number of electron 76.0000290 magnetization
augmentation part 11.1696271 magnetization
Broyden mixing:
rms(total) = 0.84838E-01 rms(broyden)= 0.84811E-01
rms(prec ) = 0.11944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0226
2.6670 2.6670 2.5046 1.1660 0.8945 0.8945 0.8670 0.8670 0.6298 0.6298
0.5776 0.5776 0.3565 0.3565 0.4613 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.14124499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90702638
PAW double counting = 8900.09633484 -8912.19994736
entropy T*S EENTRO = 0.00908271
eigenvalues EBANDS = -1200.44804924
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87254980 eV
energy without entropy = -58.88163251 energy(sigma->0) = -58.87557737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1499573E-03 (-0.5256201E-03)
number of electron 76.0000289 magnetization
augmentation part 11.1636168 magnetization
Broyden mixing:
rms(total) = 0.43782E-01 rms(broyden)= 0.43285E-01
rms(prec ) = 0.66284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
3.8469 2.5209 2.2076 0.8814 0.8814 1.0311 1.0311 1.0158 0.6592 0.6592
0.5562 0.5562 0.3565 0.3565 0.2450 0.4971 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.18859975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90656875
PAW double counting = 8905.15219078 -8917.25959894
entropy T*S EENTRO = 0.01496740
eigenvalues EBANDS = -1200.40217594
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87239984 eV
energy without entropy = -58.88736725 energy(sigma->0) = -58.87738898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2632922E-02 (-0.1255367E-03)
number of electron 76.0000289 magnetization
augmentation part 11.1603374 magnetization
Broyden mixing:
rms(total) = 0.27074E-01 rms(broyden)= 0.26846E-01
rms(prec ) = 0.40549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
4.1722 2.5515 1.6843 1.6843 1.2082 0.9491 0.9491 0.8565 0.8565 0.8222
0.6320 0.6320 0.5758 0.5758 0.3565 0.3565 0.4649 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.21902110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90589656
PAW double counting = 8903.39523449 -8915.50282879
entropy T*S EENTRO = 0.01609831
eigenvalues EBANDS = -1200.37466009
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87503277 eV
energy without entropy = -58.89113108 energy(sigma->0) = -58.88039887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 891
total energy-change (2. order) :-0.1016393E-02 (-0.5375997E-03)
number of electron 76.0000289 magnetization
augmentation part 11.1519012 magnetization
Broyden mixing:
rms(total) = 0.36756E-01 rms(broyden)= 0.36447E-01
rms(prec ) = 0.55176E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
4.7855 2.5490 1.9510 1.9510 1.1252 0.9551 0.9551 0.8988 0.8988 0.7012
0.7012 0.6283 0.5708 0.5708 0.3565 0.3565 0.2450 0.4663 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.20776614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90599746
PAW double counting = 8901.98362556 -8914.09168265
entropy T*S EENTRO = 0.00979988
eigenvalues EBANDS = -1200.38027111
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87604916 eV
energy without entropy = -58.88584904 energy(sigma->0) = -58.87931579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 827
total energy-change (2. order) :-0.3388161E-04 (-0.1235285E-03)
number of electron 76.0000289 magnetization
augmentation part 11.1556608 magnetization
Broyden mixing:
rms(total) = 0.13702E-01 rms(broyden)= 0.13647E-01
rms(prec ) = 0.16117E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
5.3043 3.2293 2.4865 1.6219 1.1554 0.8910 0.8910 0.9508 0.9508 0.8813
0.7866 0.7866 0.5819 0.5819 0.3565 0.3565 0.2450 0.5268 0.5268 0.4693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.25738392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90675001
PAW double counting = 8902.25134462 -8914.36113928
entropy T*S EENTRO = 0.01395577
eigenvalues EBANDS = -1200.33385810
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87608304 eV
energy without entropy = -58.89003881 energy(sigma->0) = -58.88073496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 694
total energy-change (2. order) :-0.2498826E-03 (-0.6862221E-05)
number of electron 76.0000289 magnetization
augmentation part 11.1562114 magnetization
Broyden mixing:
rms(total) = 0.12373E-01 rms(broyden)= 0.12359E-01
rms(prec ) = 0.14249E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
6.0395 2.8081 2.4469 1.6820 1.2743 1.2743 0.8744 0.8744 0.9686 0.9686
0.7423 0.7423 0.2450 0.3565 0.3565 0.5939 0.5939 0.5781 0.5781 0.5805
0.4711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.28331495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90763491
PAW double counting = 8902.45777067 -8914.56902400
entropy T*S EENTRO = 0.01476770
eigenvalues EBANDS = -1200.30841510
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87633292 eV
energy without entropy = -58.89110062 energy(sigma->0) = -58.88125549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.1146198E-03 (-0.1837947E-04)
number of electron 76.0000289 magnetization
augmentation part 11.1550359 magnetization
Broyden mixing:
rms(total) = 0.12041E-01 rms(broyden)= 0.12007E-01
rms(prec ) = 0.17391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
6.8696 2.9778 2.4525 2.1972 1.3753 1.3753 0.8723 0.8723 0.9524 0.9524
1.0031 0.7323 0.7323 0.2450 0.3565 0.3565 0.5886 0.5886 0.5729 0.5729
0.5357 0.4707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.26755135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90728305
PAW double counting = 8901.93870807 -8914.04997852
entropy T*S EENTRO = 0.01234517
eigenvalues EBANDS = -1200.32150181
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87644754 eV
energy without entropy = -58.88879271 energy(sigma->0) = -58.88056260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 716
total energy-change (2. order) :-0.1367883E-03 (-0.3990953E-04)
number of electron 76.0000289 magnetization
augmentation part 11.1573767 magnetization
Broyden mixing:
rms(total) = 0.42889E-02 rms(broyden)= 0.40809E-02
rms(prec ) = 0.62739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
6.9706 2.8311 2.0932 2.0932 1.7621 1.7621 1.0466 0.8663 0.8663 0.9546
0.9546 0.7546 0.7546 0.2450 0.3565 0.3565 0.5860 0.5860 0.6185 0.6185
0.5506 0.5506 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.26410533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90667553
PAW double counting = 8901.75255885 -8913.86392520
entropy T*S EENTRO = 0.01286417
eigenvalues EBANDS = -1200.32490020
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87658433 eV
energy without entropy = -58.88944850 energy(sigma->0) = -58.88087239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 528
total energy-change (2. order) :-0.1256388E-03 (-0.2855735E-05)
number of electron 76.0000289 magnetization
augmentation part 11.1568184 magnetization
Broyden mixing:
rms(total) = 0.46579E-03 rms(broyden)= 0.40955E-03
rms(prec ) = 0.57159E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2990
7.4123 2.7902 2.7351 1.9449 1.9449 1.8521 1.1989 1.0823 0.8655 0.8655
0.9538 0.9538 0.7615 0.7615 0.7559 0.2450 0.3565 0.3565 0.5850 0.5850
0.5930 0.5544 0.5544 0.4690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.26160388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90672093
PAW double counting = 8901.93029904 -8914.04168518
entropy T*S EENTRO = 0.01232091
eigenvalues EBANDS = -1200.32700964
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87670997 eV
energy without entropy = -58.88903088 energy(sigma->0) = -58.88081694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 557
total energy-change (2. order) :-0.2448329E-04 (-0.3124551E-06)
number of electron 76.0000289 magnetization
augmentation part 11.1567310 magnetization
Broyden mixing:
rms(total) = 0.13340E-02 rms(broyden)= 0.13224E-02
rms(prec ) = 0.18772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
7.4974 3.4509 2.3533 2.2392 2.2392 1.7524 1.2206 1.2206 0.8694 0.8694
0.9148 0.9148 0.9500 0.7517 0.7517 0.2450 0.3565 0.3565 0.5860 0.5860
0.6470 0.5600 0.5600 0.5886 0.4689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.25944952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90666410
PAW double counting = 8901.94988955 -8914.06113202
entropy T*S EENTRO = 0.01201650
eigenvalues EBANDS = -1200.32897092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87673445 eV
energy without entropy = -58.88875096 energy(sigma->0) = -58.88073995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 475
total energy-change (2. order) :-0.7885491E-05 (-0.1458802E-05)
number of electron 76.0000289 magnetization
augmentation part 11.1567310 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1789.17174407
-Hartree energ DENC = -7403.25813170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.90648942
PAW double counting = 8901.96279429 -8914.07385252
entropy T*S EENTRO = 0.01236818
eigenvalues EBANDS = -1200.33065786
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.87674234 eV
energy without entropy = -58.88911052 energy(sigma->0) = -58.88086507
--------------------------------------------------------------------------------------------------------
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 -96.6962 2 -95.8137 3 -77.2875 4 -86.5913 5 -86.5573
6 -86.5585 7 -85.2719 8 -85.1262 9 -88.2347 10 -85.0598
11 -86.3283 12 -84.2457
E-fermi : -7.5381 XC(G=0): -2.1992 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8784 2.00000
2 -31.2283 2.00000
3 -30.5605 2.00000
4 -30.5461 2.00000
5 -30.4294 2.00000
6 -29.6990 2.00000
7 -29.1357 2.00000
8 -28.9609 2.00000
9 -26.6916 2.00000
10 -21.2372 2.00000
11 -15.2459 2.00000
12 -14.7287 2.00000
13 -13.7938 2.00000
14 -13.3827 2.00000
15 -13.1339 2.00000
16 -12.7467 2.00000
17 -12.6840 2.00000
18 -12.3602 2.00000
19 -11.8990 2.00000
20 -11.5877 2.00000
21 -11.4216 2.00000
22 -11.4119 2.00000
23 -11.3458 2.00000
24 -11.1034 2.00000
25 -10.8690 2.00000
26 -10.7993 2.00000
27 -10.5681 2.00000
28 -10.3890 2.00000
29 -10.2109 2.00000
30 -10.0745 2.00000
31 -9.9100 2.00000
32 -9.3369 2.00000
33 -9.0965 2.00000
34 -8.8741 2.00000
35 -8.7185 2.00000
36 -7.7277 2.03772
37 -7.6900 1.95800
38 -7.6663 1.87528
39 -7.4067 0.11208
40 -2.0431 0.00000
41 -1.1011 0.00000
42 0.3858 0.00000
43 0.7944 0.00000
44 0.9680 0.00000
45 1.2807 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -32.8796 2.00000
2 -31.2298 2.00000
3 -30.5614 2.00000
4 -30.5477 2.00000
5 -30.4307 2.00000
6 -29.7003 2.00000
7 -29.1369 2.00000
8 -28.9624 2.00000
9 -26.6931 2.00000
10 -21.2375 2.00000
11 -15.2468 2.00000
12 -14.7295 2.00000
13 -13.7945 2.00000
14 -13.3837 2.00000
15 -13.1351 2.00000
16 -12.7477 2.00000
17 -12.6853 2.00000
18 -12.3609 2.00000
19 -11.9002 2.00000
20 -11.5888 2.00000
21 -11.4231 2.00000
22 -11.4132 2.00000
23 -11.3468 2.00000
24 -11.1047 2.00000
25 -10.8704 2.00000
26 -10.8006 2.00000
27 -10.5695 2.00000
28 -10.3904 2.00000
29 -10.2122 2.00000
30 -10.0756 2.00000
31 -9.9114 2.00000
32 -9.3385 2.00000
33 -9.0980 2.00000
34 -8.8755 2.00000
35 -8.7200 2.00000
36 -7.7295 2.04015
37 -7.6918 1.96319
38 -7.6687 1.88496
39 -7.4087 0.12004
40 -2.0548 0.00000
41 -1.0674 0.00000
42 0.3901 0.00000
43 0.7828 0.00000
44 1.0344 0.00000
45 1.0911 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -32.8796 2.00000
2 -31.2294 2.00000
3 -30.5619 2.00000
4 -30.5476 2.00000
5 -30.4306 2.00000
6 -29.7002 2.00000
7 -29.1371 2.00000
8 -28.9625 2.00000
9 -26.6930 2.00000
10 -21.2374 2.00000
11 -15.2468 2.00000
12 -14.7298 2.00000
13 -13.7944 2.00000
14 -13.3834 2.00000
15 -13.1346 2.00000
16 -12.7485 2.00000
17 -12.6856 2.00000
18 -12.3612 2.00000
19 -11.9002 2.00000
20 -11.5887 2.00000
21 -11.4219 2.00000
22 -11.4138 2.00000
23 -11.3447 2.00000
24 -11.1049 2.00000
25 -10.8709 2.00000
26 -10.8012 2.00000
27 -10.5702 2.00000
28 -10.3907 2.00000
29 -10.2105 2.00000
30 -10.0758 2.00000
31 -9.9138 2.00000
32 -9.3385 2.00000
33 -9.0972 2.00000
34 -8.8754 2.00000
35 -8.7206 2.00000
36 -7.7295 2.04023
37 -7.6918 1.96334
38 -7.6679 1.88166
39 -7.4086 0.11979
40 -2.0446 0.00000
41 -0.9815 0.00000
42 -0.0257 0.00000
43 0.9400 0.00000
44 1.0622 0.00000
45 1.3147 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -32.8797 2.00000
2 -31.2294 2.00000
3 -30.5617 2.00000
4 -30.5477 2.00000
5 -30.4308 2.00000
6 -29.7002 2.00000
7 -29.1368 2.00000
8 -28.9625 2.00000
9 -26.6931 2.00000
10 -21.2375 2.00000
11 -15.2467 2.00000
12 -14.7296 2.00000
13 -13.7945 2.00000
14 -13.3837 2.00000
15 -13.1353 2.00000
16 -12.7480 2.00000
17 -12.6853 2.00000
18 -12.3612 2.00000
19 -11.9005 2.00000
20 -11.5890 2.00000
21 -11.4227 2.00000
22 -11.4131 2.00000
23 -11.3466 2.00000
24 -11.1043 2.00000
25 -10.8705 2.00000
26 -10.8005 2.00000
27 -10.5693 2.00000
28 -10.3909 2.00000
29 -10.2124 2.00000
30 -10.0761 2.00000
31 -9.9113 2.00000
32 -9.3385 2.00000
33 -9.0981 2.00000
34 -8.8753 2.00000
35 -8.7198 2.00000
36 -7.7297 2.04045
37 -7.6918 1.96326
38 -7.6682 1.88298
39 -7.4079 0.11684
40 -2.0458 0.00000
41 -1.0668 0.00000
42 0.3899 0.00000
43 0.5631 0.00000
44 1.0480 0.00000
45 1.3335 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -32.8796 2.00000
2 -31.2293 2.00000
3 -30.5617 2.00000
4 -30.5477 2.00000
5 -30.4305 2.00000
6 -29.7001 2.00000
7 -29.1368 2.00000
8 -28.9625 2.00000
9 -26.6929 2.00000
10 -21.2374 2.00000
11 -15.2467 2.00000
12 -14.7297 2.00000
13 -13.7945 2.00000
14 -13.3833 2.00000
15 -13.1347 2.00000
16 -12.7483 2.00000
17 -12.6855 2.00000
18 -12.3610 2.00000
19 -11.9000 2.00000
20 -11.5890 2.00000
21 -11.4220 2.00000
22 -11.4134 2.00000
23 -11.3449 2.00000
24 -11.1047 2.00000
25 -10.8708 2.00000
26 -10.8012 2.00000
27 -10.5698 2.00000
28 -10.3908 2.00000
29 -10.2106 2.00000
30 -10.0759 2.00000
31 -9.9137 2.00000
32 -9.3383 2.00000
33 -9.0968 2.00000
34 -8.8754 2.00000
35 -8.7208 2.00000
36 -7.7288 2.03924
37 -7.6917 1.96306
38 -7.6678 1.88126
39 -7.4094 0.12312
40 -2.0524 0.00000
41 -0.9522 0.00000
42 0.0300 0.00000
43 0.9486 0.00000
44 1.1386 0.00000
45 1.1692 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -32.8796 2.00000
2 -31.2296 2.00000
3 -30.5617 2.00000
4 -30.5475 2.00000
5 -30.4306 2.00000
6 -29.7002 2.00000
7 -29.1365 2.00000
8 -28.9626 2.00000
9 -26.6930 2.00000
10 -21.2374 2.00000
11 -15.2469 2.00000
12 -14.7298 2.00000
13 -13.7944 2.00000
14 -13.3833 2.00000
15 -13.1350 2.00000
16 -12.7480 2.00000
17 -12.6853 2.00000
18 -12.3611 2.00000
19 -11.9001 2.00000
20 -11.5890 2.00000
21 -11.4221 2.00000
22 -11.4137 2.00000
23 -11.3448 2.00000
24 -11.1047 2.00000
25 -10.8708 2.00000
26 -10.8010 2.00000
27 -10.5701 2.00000
28 -10.3906 2.00000
29 -10.2105 2.00000
30 -10.0760 2.00000
31 -9.9135 2.00000
32 -9.3386 2.00000
33 -9.0973 2.00000
34 -8.8752 2.00000
35 -8.7206 2.00000
36 -7.7292 2.03975
37 -7.6919 1.96337
38 -7.6675 1.88034
39 -7.4082 0.11819
40 -2.0442 0.00000
41 -0.9512 0.00000
42 0.0297 0.00000
43 0.6948 0.00000
44 1.1150 0.00000
45 1.1934 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -32.8796 2.00000
2 -31.2295 2.00000
3 -30.5616 2.00000
4 -30.5475 2.00000
5 -30.4307 2.00000
6 -29.7003 2.00000
7 -29.1367 2.00000
8 -28.9624 2.00000
9 -26.6929 2.00000
10 -21.2374 2.00000
11 -15.2466 2.00000
12 -14.7295 2.00000
13 -13.7944 2.00000
14 -13.3839 2.00000
15 -13.1352 2.00000
16 -12.7477 2.00000
17 -12.6850 2.00000
18 -12.3608 2.00000
19 -11.9004 2.00000
20 -11.5888 2.00000
21 -11.4230 2.00000
22 -11.4131 2.00000
23 -11.3468 2.00000
24 -11.1045 2.00000
25 -10.8707 2.00000
26 -10.8004 2.00000
27 -10.5692 2.00000
28 -10.3905 2.00000
29 -10.2124 2.00000
30 -10.0758 2.00000
31 -9.9111 2.00000
32 -9.3382 2.00000
33 -9.0982 2.00000
34 -8.8753 2.00000
35 -8.7203 2.00000
36 -7.7291 2.03970
37 -7.6915 1.96244
38 -7.6681 1.88259
39 -7.4088 0.12050
40 -2.0536 0.00000
41 -1.0364 0.00000
42 0.4090 0.00000
43 0.6544 0.00000
44 1.0068 0.00000
45 1.2846 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -32.8786 2.00000
2 -31.2285 2.00000
3 -30.5606 2.00000
4 -30.5466 2.00000
5 -30.4298 2.00000
6 -29.6990 2.00000
7 -29.1358 2.00000
8 -28.9614 2.00000
9 -26.6917 2.00000
10 -21.2370 2.00000
11 -15.2463 2.00000
12 -14.7291 2.00000
13 -13.7937 2.00000
14 -13.3827 2.00000
15 -13.1343 2.00000
16 -12.7473 2.00000
17 -12.6843 2.00000
18 -12.3602 2.00000
19 -11.8994 2.00000
20 -11.5881 2.00000
21 -11.4212 2.00000
22 -11.4126 2.00000
23 -11.3439 2.00000
24 -11.1036 2.00000
25 -10.8697 2.00000
26 -10.8000 2.00000
27 -10.5688 2.00000
28 -10.3893 2.00000
29 -10.2096 2.00000
30 -10.0749 2.00000
31 -9.9126 2.00000
32 -9.3375 2.00000
33 -9.0959 2.00000
34 -8.8740 2.00000
35 -8.7199 2.00000
36 -7.7274 2.03737
37 -7.6904 1.95914
38 -7.6664 1.87592
39 -7.4071 0.11403
40 -2.0496 0.00000
41 -0.9245 0.00000
42 0.0763 0.00000
43 0.7820 0.00000
44 1.1446 0.00000
45 1.2340 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
19.963 27.861 0.000 -0.001 0.000 0.000 -0.001 0.000
27.861 38.890 0.000 -0.001 0.000 0.001 -0.002 0.001
0.000 0.000 4.394 -0.000 0.001 8.200 -0.001 0.003
-0.001 -0.001 -0.000 4.397 -0.000 -0.001 8.206 -0.000
0.000 0.000 0.001 -0.000 4.397 0.003 -0.000 8.206
0.000 0.001 8.200 -0.001 0.003 15.312 -0.001 0.005
-0.001 -0.002 -0.001 8.206 -0.000 -0.001 15.323 -0.000
0.000 0.001 0.003 -0.000 8.206 0.005 -0.000 15.324
total augmentation occupancy for first ion, spin component: 1
12.859 -6.969 1.393 0.182 -0.601 -0.592 -0.076 0.257
-6.969 4.008 -0.933 -0.119 0.404 0.379 0.047 -0.166
1.393 -0.933 4.783 -0.198 0.618 -1.504 0.084 -0.272
0.182 -0.119 -0.198 6.533 0.079 0.084 -2.250 -0.032
-0.601 0.404 0.618 0.079 6.401 -0.273 -0.033 -2.191
-0.592 0.379 -1.504 0.084 -0.273 0.500 -0.035 0.116
-0.076 0.047 0.084 -2.250 -0.033 -0.035 0.811 0.013
0.257 -0.166 -0.272 -0.032 -2.191 0.116 0.013 0.786
------------------------ 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 814.53988 2432.41658 -1457.78957 -199.19416 107.50684 -249.32204
Hartree 2514.03607 4270.87045 618.28917 -186.08793 102.69589 -181.41717
E(xc) -407.08157 -407.65004 -408.22393 0.21413 0.05992 -0.34165
Local -4382.20553 -7821.72723 -256.56871 387.38144 -217.71514 431.33404
n-local -300.74915 -312.17991 -304.43684 -2.62391 -1.45054 2.17225
augment 146.10133 155.32833 151.46257 0.65563 1.57776 -1.08178
Kinetic 1585.96321 1650.67117 1627.23211 -1.03822 7.74235 -1.96553
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.3171357 -12.1920257 -9.9565619 -0.6930290 0.4170701 -0.6218681
in kB -14.9277036 -19.5337871 -15.9521778 -1.1103554 0.6682203 -0.9963430
external PRESSURE = -16.8045562 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
-----------------------------------------------------------------------------------------------
0.311E+02 -.429E+02 -.518E+01 -.316E+02 0.440E+02 0.549E+01 0.526E+00 -.117E+01 -.267E+00 0.101E-01 -.189E-01 -.117E-02
0.291E+02 0.183E+02 -.487E+00 -.338E+02 -.253E+02 0.190E+01 0.476E+01 0.691E+01 -.128E+01 -.849E-02 0.220E-01 0.533E-02
0.710E+02 -.102E+02 -.488E+02 -.883E+02 -.665E+01 0.560E+02 0.173E+02 0.168E+02 -.724E+01 0.676E-03 0.174E-01 0.506E-02
0.204E+02 -.214E+03 0.344E+03 -.158E+02 0.239E+03 -.390E+03 -.449E+01 -.243E+02 0.454E+02 0.520E-02 -.228E-01 0.104E-01
-.143E+03 -.224E+03 -.310E+03 0.169E+03 0.249E+03 0.347E+03 -.264E+02 -.249E+02 -.369E+02 -.884E-03 -.260E-01 -.107E-01
0.387E+03 -.973E+02 -.106E+03 -.438E+03 0.924E+02 0.119E+03 0.507E+02 0.478E+01 -.134E+02 0.194E-01 -.113E-01 -.344E-02
0.358E+03 0.533E+00 -.236E+03 -.394E+03 0.161E+02 0.260E+03 0.353E+02 -.161E+02 -.230E+02 0.184E-01 0.229E-01 -.441E-02
-.382E+02 0.286E+03 -.328E+03 0.536E+02 -.320E+03 0.362E+03 -.154E+02 0.337E+02 -.331E+02 -.232E-01 0.112E-01 0.111E-01
-.464E+03 -.156E+03 0.577E+02 0.513E+03 0.164E+03 -.671E+02 -.489E+02 -.886E+01 0.946E+01 -.618E-01 0.571E-02 0.152E-01
0.281E+03 0.198E+03 0.322E+03 -.309E+03 -.218E+03 -.356E+03 0.278E+02 0.195E+02 0.337E+02 -.603E-02 0.118E-01 0.314E-02
-.182E+03 0.648E+02 0.346E+03 0.213E+03 -.627E+02 -.371E+03 -.309E+02 -.218E+01 0.246E+02 -.521E-01 0.563E-01 -.121E-01
-.357E+03 0.170E+03 -.314E+02 0.361E+03 -.172E+03 0.328E+02 -.388E+01 0.225E+01 -.142E+01 0.140E-02 0.591E-02 0.562E-02
-----------------------------------------------------------------------------------------------
-.635E+01 -.639E+01 0.332E+01 0.568E-13 -.284E-13 0.121E-12 0.647E+01 0.630E+01 -.335E+01 -.973E-01 0.742E-01 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.01620 7.57190 5.39099 0.014069 -0.110490 0.046375
3.18714 3.93959 5.13586 0.098006 -0.073101 0.140585
3.82215 5.93183 5.27195 -0.079265 -0.024124 0.000318
3.16244 8.29868 3.99900 0.060455 -0.047400 -0.025634
3.82773 8.32121 6.51658 -0.008080 0.030070 0.010875
1.50288 7.43147 5.78370 -0.055841 -0.084335 0.001448
1.98457 4.63888 5.94551 -0.413924 0.487102 0.338927
3.67059 2.87408 6.20575 0.065708 0.033363 0.147399
5.13176 6.28766 5.01330 -0.067052 -0.118364 0.045475
2.27649 3.30480 3.98811 0.029912 -0.067909 -0.298151
4.56266 4.00509 4.18745 0.211051 0.048236 -0.327589
6.09944 3.12232 5.03451 0.144961 -0.073048 -0.080028
-----------------------------------------------------------------------------------
total drift: 0.021648 -0.020451 -0.004834
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -58.8767423394 eV
energy without entropy= -58.8891105216 energy(sigma->0) = -58.88086507
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.629 0.945 0.499 2.073
2 0.595 0.905 0.516 2.016
3 1.050 1.882 0.025 2.957
4 1.477 3.743 0.006 5.227
5 1.477 3.743 0.006 5.227
6 1.477 3.745 0.007 5.229
7 1.475 3.752 0.006 5.233
8 1.475 3.753 0.006 5.233
9 1.498 3.624 0.014 5.136
10 1.474 3.752 0.006 5.232
11 1.490 3.678 0.006 5.173
12 1.502 3.535 0.001 5.038
--------------------------------------------------
tot 15.62 37.06 1.10 53.77
total amount of memory used by VASP MPI-rank0 241664. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1616. 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): 200.888
User time (sec): 199.808
System time (sec): 1.080
Elapsed time (sec): 201.012
Maximum memory used (kb): 922248.
Average memory used (kb): N/A
Minor page faults: 206870
Major page faults: 0
Voluntary context switches: 2766