./iterations/neb0_image04_iter7_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 2024.09.19 23:14:24
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 0.310 0.765 0.538- 4 1.58 5 1.58 6 1.59 3 1.79
2 0.307 0.385 0.534- 10 1.57 7 1.66 8 1.71
3 0.383 0.602 0.522- 9 1.41 1 1.79
4 0.316 0.847 0.403- 1 1.58
5 0.385 0.846 0.652- 1 1.58
6 0.159 0.739 0.580- 1 1.59
7 0.173 0.439 0.617- 2 1.66
8 0.342 0.253 0.637- 2 1.71
9 0.512 0.632 0.475- 3 1.41
10 0.267 0.324 0.395- 2 1.57
11 0.483 0.412 0.394- 12 1.72
12 0.588 0.328 0.500- 11 1.72
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)
0.310066450 0.765232610 0.537974870
0.306961770 0.384927390 0.534264670
0.382786540 0.602264970 0.522333040
0.315850440 0.847172520 0.402726470
0.384708190 0.846341630 0.651818540
0.159092200 0.738949650 0.580112040
0.173096000 0.438531400 0.616725280
0.341786280 0.252843710 0.637453650
0.511679700 0.632252540 0.474879780
0.267418730 0.324380450 0.395065690
0.482633920 0.412248360 0.394233750
0.588323510 0.327606550 0.499682970
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)
0.31006645 0.76523261 0.53797487
0.30696177 0.38492739 0.53426467
0.38278654 0.60226497 0.52233304
0.31585044 0.84717252 0.40272647
0.38470819 0.84634163 0.65181854
0.15909220 0.73894965 0.58011204
0.17309600 0.43853140 0.61672528
0.34178628 0.25284371 0.63745365
0.51167970 0.63225254 0.47487978
0.26741873 0.32438045 0.39506569
0.48263392 0.41224836 0.39423375
0.58832351 0.32760655 0.49968297
position of ions in cartesian coordinates (Angst):
3.10066450 7.65232610 5.37974870
3.06961770 3.84927390 5.34264670
3.82786540 6.02264970 5.22333040
3.15850440 8.47172520 4.02726470
3.84708190 8.46341630 6.51818540
1.59092200 7.38949650 5.80112040
1.73096000 4.38531400 6.16725280
3.41786280 2.52843710 6.37453650
5.11679700 6.32252540 4.74879780
2.67418730 3.24380450 3.95065690
4.82633920 4.12248360 3.94233750
5.88323510 3.27606550 4.99682970
--------------------------------------------------------------------------------------------------------
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 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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 2269
Maximum index for augmentation-charges 4061 (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) : 0.7842004E+03 (-0.2574540E+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 = 1511.00306886
-Hartree energ DENC = -7035.03963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.95455975
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.00533542
eigenvalues EBANDS = -438.52614629
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.20038329 eV
energy without entropy = 784.20571871 energy(sigma->0) = 784.20216177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.6779866E+03 (-0.6610590E+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 = 1511.00306886
-Hartree energ DENC = -7035.03963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.95455975
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00493380
eigenvalues EBANDS = -1116.52304789
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.21375091 eV
energy without entropy = 106.20881711 energy(sigma->0) = 106.21210631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1631406E+03 (-0.1625820E+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 = 1511.00306886
-Hartree energ DENC = -7035.03963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.95455975
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = 0.00708352
eigenvalues EBANDS = -1279.66577095
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.92682242 eV
energy without entropy = -56.93390595 energy(sigma->0) = -56.92918360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4931843E+01 (-0.4880192E+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 = 1511.00306886
-Hartree energ DENC = -7035.03963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.95455975
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.03987119
eigenvalues EBANDS = -1284.55065949
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.85866568 eV
energy without entropy = -61.81879449 energy(sigma->0) = -61.84537528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 818
total energy-change (2. order) :-0.1713599E+00 (-0.1701246E+00)
number of electron 75.9999980 magnetization
augmentation part 12.0383074 magnetization
Broyden mixing:
rms(total) = 0.18474E+01 rms(broyden)= 0.18435E+01
rms(prec ) = 0.23158E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7035.03963226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.95455975
PAW double counting = 5234.05062584 -5245.96926097
entropy T*S EENTRO = -0.03369208
eigenvalues EBANDS = -1284.72819847
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.03002555 eV
energy without entropy = -61.99633347 energy(sigma->0) = -62.01879486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 830
total energy-change (2. order) : 0.9566327E+00 (-0.8471280E+01)
number of electron 75.9999949 magnetization
augmentation part 10.9191644 magnetization
Broyden mixing:
rms(total) = 0.15925E+01 rms(broyden)= 0.15876E+01
rms(prec ) = 0.19543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
0.5911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7137.08460343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.68875522
PAW double counting = 6311.67552563 -6326.40506427
entropy T*S EENTRO = 0.02263405
eigenvalues EBANDS = -1185.70621267
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.07339283 eV
energy without entropy = -61.09602687 energy(sigma->0) = -61.08093751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 859
total energy-change (2. order) : 0.3746337E+01 (-0.6051327E+00)
number of electron 75.9999953 magnetization
augmentation part 11.0248799 magnetization
Broyden mixing:
rms(total) = 0.94347E+00 rms(broyden)= 0.94290E+00
rms(prec ) = 0.11383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0545
1.0545 1.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7129.49765032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35171302
PAW double counting = 6779.42286437 -6792.91208535
entropy T*S EENTRO = 0.01161578
eigenvalues EBANDS = -1190.43908584
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.32705570 eV
energy without entropy = -57.33867148 energy(sigma->0) = -57.33092762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.4398534E+01 (-0.6356633E+01)
number of electron 75.9999999 magnetization
augmentation part 11.4098790 magnetization
Broyden mixing:
rms(total) = 0.16621E+01 rms(broyden)= 0.16541E+01
rms(prec ) = 0.23997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
1.4983 0.5107 0.5107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7129.96711452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47660913
PAW double counting = 7486.35010349 -7498.80659169
entropy T*S EENTRO = 0.01159988
eigenvalues EBANDS = -1195.52576863
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.72558969 eV
energy without entropy = -61.73718958 energy(sigma->0) = -61.72945632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.4216569E+01 (-0.2188768E+00)
number of electron 75.9999998 magnetization
augmentation part 11.3307525 magnetization
Broyden mixing:
rms(total) = 0.13427E+01 rms(broyden)= 0.13423E+01
rms(prec ) = 0.19649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9581
1.5421 0.7100 0.7100 0.8704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7135.71285279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.90241141
PAW double counting = 7715.47687728 -7727.91352513
entropy T*S EENTRO = 0.02756774
eigenvalues EBANDS = -1186.02507177
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.50902062 eV
energy without entropy = -57.53658836 energy(sigma->0) = -57.51820987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) :-0.9251270E+00 (-0.5323896E+01)
number of electron 75.9999949 magnetization
augmentation part 10.9567885 magnetization
Broyden mixing:
rms(total) = 0.84601E+00 rms(broyden)= 0.83117E+00
rms(prec ) = 0.11510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9409
1.9365 1.0531 0.5831 0.5831 0.5488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.85353646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.20317635
PAW double counting = 7899.68100101 -7911.87541456
entropy T*S EENTRO = 0.02254591
eigenvalues EBANDS = -1183.34749250
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.43414761 eV
energy without entropy = -58.45669352 energy(sigma->0) = -58.44166291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 790
total energy-change (2. order) : 0.3223834E+00 (-0.4716117E-01)
number of electron 75.9999953 magnetization
augmentation part 10.9654830 magnetization
Broyden mixing:
rms(total) = 0.73971E+00 rms(broyden)= 0.73898E+00
rms(prec ) = 0.10392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9442
2.1787 0.5647 0.5647 0.9254 0.9254 0.5065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.77540212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22753693
PAW double counting = 8125.68044275 -8137.54274505
entropy T*S EENTRO = 0.02015154
eigenvalues EBANDS = -1182.45732092
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.11176423 eV
energy without entropy = -58.13191577 energy(sigma->0) = -58.11848141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 950
total energy-change (2. order) : 0.6196877E+00 (-0.3564875E-01)
number of electron 75.9999950 magnetization
augmentation part 10.9825811 magnetization
Broyden mixing:
rms(total) = 0.59656E+00 rms(broyden)= 0.59646E+00
rms(prec ) = 0.84562E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9544
2.3830 0.5882 0.5882 1.0263 1.0263 0.7005 0.3686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.74519387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26238476
PAW double counting = 8162.11651967 -8173.93751950
entropy T*S EENTRO = 0.01813574
eigenvalues EBANDS = -1181.94197596
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.49207651 eV
energy without entropy = -57.51021226 energy(sigma->0) = -57.49812176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3256521E+00 (-0.1954101E-01)
number of electron 75.9999951 magnetization
augmentation part 10.9893496 magnetization
Broyden mixing:
rms(total) = 0.49471E+00 rms(broyden)= 0.49469E+00
rms(prec ) = 0.71910E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9460
2.4614 1.2275 0.6106 0.6106 0.8981 0.6501 0.6501 0.4593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.87895572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.26824788
PAW double counting = 8172.28939425 -8184.07937667
entropy T*S EENTRO = 0.01405221
eigenvalues EBANDS = -1181.51535897
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.16642438 eV
energy without entropy = -57.18047658 energy(sigma->0) = -57.17110845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1645835E+00 (-0.1875107E-01)
number of electron 75.9999954 magnetization
augmentation part 11.0183992 magnetization
Broyden mixing:
rms(total) = 0.34012E+00 rms(broyden)= 0.33990E+00
rms(prec ) = 0.49529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9030
2.4688 0.6229 0.6229 1.1230 1.0166 0.6584 0.6584 0.5660 0.3897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.37986248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22772900
PAW double counting = 8156.20925668 -8167.99149221
entropy T*S EENTRO = 0.02547687
eigenvalues EBANDS = -1181.82852135
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.00184085 eV
energy without entropy = -57.02731772 energy(sigma->0) = -57.01033314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 854
total energy-change (2. order) : 0.1147450E-01 (-0.9246888E-02)
number of electron 75.9999960 magnetization
augmentation part 11.0600695 magnetization
Broyden mixing:
rms(total) = 0.10060E+00 rms(broyden)= 0.97609E-01
rms(prec ) = 0.14239E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
2.3224 1.6642 1.0311 1.0311 0.6115 0.6115 0.9838 0.6705 0.6705 0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.31986491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21087055
PAW double counting = 8151.83846558 -8163.62249706
entropy T*S EENTRO = -0.01457820
eigenvalues EBANDS = -1181.81833496
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.99036635 eV
energy without entropy = -56.97578816 energy(sigma->0) = -56.98550695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.3426491E-01 (-0.9114695E-02)
number of electron 75.9999967 magnetization
augmentation part 11.1072419 magnetization
Broyden mixing:
rms(total) = 0.16178E+00 rms(broyden)= 0.15933E+00
rms(prec ) = 0.22884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0463
2.4321 1.7178 1.1899 1.1899 0.6094 0.6094 1.0374 0.8303 0.8303 0.6443
0.4186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.97537079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16675214
PAW double counting = 8126.64391647 -8138.39792339
entropy T*S EENTRO = -0.04024818
eigenvalues EBANDS = -1182.15733017
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.02463126 eV
energy without entropy = -56.98438309 energy(sigma->0) = -57.01121521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1051
total energy-change (2. order) :-0.4196689E-01 (-0.4759454E-01)
number of electron 75.9999954 magnetization
augmentation part 11.0136824 magnetization
Broyden mixing:
rms(total) = 0.36392E+00 rms(broyden)= 0.36151E+00
rms(prec ) = 0.52668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9961
2.5478 1.8811 1.0418 1.0418 0.6116 0.6116 1.1704 0.8436 0.8436 0.6762
0.4162 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.28642169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18310450
PAW double counting = 8123.18058642 -8134.91807967
entropy T*S EENTRO = 0.02820408
eigenvalues EBANDS = -1181.98956444
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.06659815 eV
energy without entropy = -57.09480223 energy(sigma->0) = -57.07599951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) : 0.4825597E-01 (-0.2600389E-02)
number of electron 75.9999957 magnetization
augmentation part 11.0355220 magnetization
Broyden mixing:
rms(total) = 0.24382E+00 rms(broyden)= 0.24380E+00
rms(prec ) = 0.35354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0156
2.4226 2.0376 1.6295 0.6142 0.6142 0.8138 0.8138 0.7646 0.7646 0.8445
0.8445 0.6182 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.19967335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.19179665
PAW double counting = 8118.85069462 -8130.57706875
entropy T*S EENTRO = 0.00494416
eigenvalues EBANDS = -1182.02460817
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01834218 eV
energy without entropy = -57.02328634 energy(sigma->0) = -57.01999023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1046
total energy-change (2. order) :-0.2275932E-01 (-0.6180937E-01)
number of electron 75.9999974 magnetization
augmentation part 11.1519923 magnetization
Broyden mixing:
rms(total) = 0.41198E+00 rms(broyden)= 0.40748E+00
rms(prec ) = 0.59278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0160
2.4968 2.3959 1.4825 1.0286 1.0286 0.6157 0.6157 0.8739 0.8739 0.5762
0.5762 0.6201 0.6201 0.4195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.02634939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17516153
PAW double counting = 8113.35519638 -8125.08953598
entropy T*S EENTRO = -0.05023397
eigenvalues EBANDS = -1182.14091272
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.04110150 eV
energy without entropy = -56.99086754 energy(sigma->0) = -57.02435685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 770
total energy-change (2. order) : 0.2955180E-01 (-0.9554712E-02)
number of electron 75.9999967 magnetization
augmentation part 11.1090959 magnetization
Broyden mixing:
rms(total) = 0.17008E+00 rms(broyden)= 0.16977E+00
rms(prec ) = 0.24664E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0324
2.5891 2.5891 1.4199 1.0903 1.0903 0.6177 0.6177 0.9784 0.8264 0.7737
0.7737 0.5639 0.5639 0.5720 0.4204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.09737055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18491554
PAW double counting = 8112.17210450 -8123.90665768
entropy T*S EENTRO = -0.04130602
eigenvalues EBANDS = -1182.05880814
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.01154970 eV
energy without entropy = -56.97024368 energy(sigma->0) = -56.99778103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.9782378E-02 (-0.1158457E-02)
number of electron 75.9999965 magnetization
augmentation part 11.0935985 magnetization
Broyden mixing:
rms(total) = 0.84042E-01 rms(broyden)= 0.83449E-01
rms(prec ) = 0.12154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
2.6871 2.4386 1.0493 1.0493 1.2367 1.2367 0.6188 0.6188 0.9510 0.9510
0.5853 0.5853 0.8478 0.6491 0.6491 0.4201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.08223954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17699504
PAW double counting = 8111.23975641 -8122.97051418
entropy T*S EENTRO = -0.03506820
eigenvalues EBANDS = -1182.08583425
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.02133208 eV
energy without entropy = -56.98626388 energy(sigma->0) = -57.00964268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9248060E-02 (-0.2398286E-04)
number of electron 75.9999965 magnetization
augmentation part 11.0923142 magnetization
Broyden mixing:
rms(total) = 0.76359E-01 rms(broyden)= 0.76312E-01
rms(prec ) = 0.11090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
2.9249 2.4662 1.7865 1.0814 1.0814 1.1416 1.1416 0.6185 0.6185 0.5851
0.5851 0.9598 0.8059 0.7491 0.7491 0.5956 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.04176075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16945081
PAW double counting = 8111.69172388 -8123.41943889
entropy T*S EENTRO = -0.03461193
eigenvalues EBANDS = -1182.13151591
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03058014 eV
energy without entropy = -56.99596821 energy(sigma->0) = -57.01904283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.1368430E-02 (-0.1118900E-02)
number of electron 75.9999963 magnetization
augmentation part 11.0766850 magnetization
Broyden mixing:
rms(total) = 0.13746E-01 rms(broyden)= 0.10761E-01
rms(prec ) = 0.15559E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1428
3.5874 2.5194 2.1139 1.2517 1.2517 1.0744 1.0744 0.6185 0.6185 0.5859
0.5859 0.8881 0.8881 0.9086 0.7955 0.7955 0.5921 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.03983823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16897326
PAW double counting = 8112.48195268 -8124.20663737
entropy T*S EENTRO = -0.02635286
eigenvalues EBANDS = -1182.14561869
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03194857 eV
energy without entropy = -57.00559571 energy(sigma->0) = -57.02316428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.4111045E-02 (-0.4178495E-03)
number of electron 75.9999964 magnetization
augmentation part 11.0862298 magnetization
Broyden mixing:
rms(total) = 0.42388E-01 rms(broyden)= 0.42265E-01
rms(prec ) = 0.61724E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
3.9662 2.6861 2.0950 1.4799 1.1097 1.1097 1.1244 1.1244 0.6185 0.6185
0.5869 0.5869 0.8309 0.8309 0.8411 0.8411 0.7125 0.5896 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.01419702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16590506
PAW double counting = 8112.70169870 -8124.42699157
entropy T*S EENTRO = -0.03188939
eigenvalues EBANDS = -1182.16615804
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03605962 eV
energy without entropy = -57.00417022 energy(sigma->0) = -57.02542982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 699
total energy-change (2. order) : 0.9253261E-03 (-0.2654668E-04)
number of electron 75.9999964 magnetization
augmentation part 11.0839944 magnetization
Broyden mixing:
rms(total) = 0.29812E-01 rms(broyden)= 0.29807E-01
rms(prec ) = 0.43391E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
4.6605 2.4887 2.4060 1.4775 1.1089 1.1089 1.2022 1.1131 1.1131 0.6185
0.6185 0.5873 0.5873 0.8137 0.8137 0.8271 0.7693 0.7693 0.5924 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.99958832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16576401
PAW double counting = 8113.05792361 -8124.78438357
entropy T*S EENTRO = -0.03057290
eigenvalues EBANDS = -1182.17984976
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03513429 eV
energy without entropy = -57.00456138 energy(sigma->0) = -57.02494332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 603
total energy-change (2. order) :-0.1644266E-03 (-0.1563698E-03)
number of electron 75.9999963 magnetization
augmentation part 11.0781136 magnetization
Broyden mixing:
rms(total) = 0.42457E-02 rms(broyden)= 0.28572E-02
rms(prec ) = 0.41653E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2741
5.1533 2.4460 2.4087 2.4087 1.5687 1.1166 1.1166 0.6185 0.6185 1.0337
1.0337 0.5871 0.5871 0.9822 0.8363 0.8363 0.8295 0.8295 0.7337 0.5923
0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7140.00128160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16635196
PAW double counting = 8113.45946831 -8125.18696772
entropy T*S EENTRO = -0.02720509
eigenvalues EBANDS = -1182.18123723
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03529872 eV
energy without entropy = -57.00809363 energy(sigma->0) = -57.02623035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.6820394E-03 (-0.6197909E-05)
number of electron 75.9999963 magnetization
augmentation part 11.0790549 magnetization
Broyden mixing:
rms(total) = 0.24494E-02 rms(broyden)= 0.24457E-02
rms(prec ) = 0.35799E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
5.6309 2.6174 2.6174 2.4831 1.1128 1.1128 1.3886 1.1198 1.1198 0.6185
0.6185 1.1192 0.5872 0.5872 0.7537 0.7537 0.7935 0.7935 0.7832 0.7832
0.4202 0.5927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.99898462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16608616
PAW double counting = 8113.47095392 -8125.19898462
entropy T*S EENTRO = -0.02779233
eigenvalues EBANDS = -1182.18283191
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03598075 eV
energy without entropy = -57.00818842 energy(sigma->0) = -57.02671664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 476
total energy-change (2. order) :-0.2181031E-04 (-0.3051633E-05)
number of electron 75.9999963 magnetization
augmentation part 11.0782626 magnetization
Broyden mixing:
rms(total) = 0.20433E-02 rms(broyden)= 0.19948E-02
rms(prec ) = 0.29114E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
6.6712 2.6762 2.6762 2.6183 1.1128 1.1128 1.1686 1.1686 1.2858 1.2858
0.6185 0.6185 0.5872 0.5872 0.8158 0.8158 0.8198 0.8198 0.8739 0.8739
0.7791 0.5927 0.4202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.99475304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16599180
PAW double counting = 8113.44996425 -8125.17824582
entropy T*S EENTRO = -0.02731781
eigenvalues EBANDS = -1182.18721460
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03600257 eV
energy without entropy = -57.00868476 energy(sigma->0) = -57.02689663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 496
total energy-change (2. order) :-0.1519672E-04 (-0.1333551E-06)
number of electron 75.9999963 magnetization
augmentation part 11.0783138 magnetization
Broyden mixing:
rms(total) = 0.17310E-02 rms(broyden)= 0.17299E-02
rms(prec ) = 0.25157E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
6.8650 3.2957 2.5150 2.5150 1.6000 1.6000 1.1148 1.1148 0.6185 0.6185
1.1431 1.1431 0.5872 0.5872 1.0378 0.8016 0.8016 0.4202 0.8237 0.8237
0.8192 0.8192 0.5926 0.7415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.99094958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16586554
PAW double counting = 8113.36727760 -8125.09551095
entropy T*S EENTRO = -0.02735874
eigenvalues EBANDS = -1182.19091427
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03601776 eV
energy without entropy = -57.00865902 energy(sigma->0) = -57.02689818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 483
total energy-change (2. order) :-0.5496257E-05 (-0.1957074E-06)
number of electron 75.9999963 magnetization
augmentation part 11.0783138 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 20.07863603
Ewald energy TEWEN = 1511.00306886
-Hartree energ DENC = -7139.98777634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16575068
PAW double counting = 8113.33686223 -8125.06500714
entropy T*S EENTRO = -0.02746570
eigenvalues EBANDS = -1182.19395962
atomic energy EATOM = 6405.65386775
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.03602326 eV
energy without entropy = -57.00855756 energy(sigma->0) = -57.02686803
--------------------------------------------------------------------------------------------------------
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 -96.1953 2 -97.1651 3 -76.2159 4 -86.1603 5 -86.0757
6 -86.0260 7 -85.6982 8 -85.4023 9 -87.1296 10 -86.1772
11 -85.8130 12 -85.0028
E-fermi : -6.6748 XC(G=0): -2.2321 alpha+bet : -1.1474
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.6425 2.00000
2 -30.7095 2.00000
3 -30.5564 2.00000
4 -30.0746 2.00000
5 -29.9999 2.00000
6 -29.6517 2.00000
7 -29.3509 2.00000
8 -29.0282 2.00000
9 -26.7618 2.00000
10 -20.3493 2.00000
11 -14.5875 2.00000
12 -14.2904 2.00000
13 -13.2387 2.00000
14 -12.7813 2.00000
15 -12.4684 2.00000
16 -12.3076 2.00000
17 -12.2606 2.00000
18 -11.9557 2.00000
19 -11.8464 2.00000
20 -11.6389 2.00000
21 -11.3321 2.00000
22 -11.0446 2.00000
23 -10.9445 2.00000
24 -10.9199 2.00000
25 -10.7036 2.00000
26 -10.4384 2.00000
27 -10.3676 2.00000
28 -10.3413 2.00000
29 -10.2007 2.00000
30 -9.9354 2.00000
31 -9.9140 2.00000
32 -9.5934 2.00000
33 -9.3437 2.00000
34 -9.2652 2.00000
35 -8.5355 2.00000
36 -8.0462 2.00000
37 -7.8650 2.00000
38 -6.7891 1.81374
39 -6.5585 0.17683
40 -3.7218 -0.00000
41 -1.7903 -0.00000
42 -0.3928 0.00000
43 0.5300 0.00000
44 0.7298 0.00000
45 1.2639 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.6438 2.00000
2 -30.7110 2.00000
3 -30.5575 2.00000
4 -30.0758 2.00000
5 -30.0011 2.00000
6 -29.6531 2.00000
7 -29.3521 2.00000
8 -29.0295 2.00000
9 -26.7636 2.00000
10 -20.3497 2.00000
11 -14.5882 2.00000
12 -14.2910 2.00000
13 -13.2396 2.00000
14 -12.7822 2.00000
15 -12.4692 2.00000
16 -12.3087 2.00000
17 -12.2613 2.00000
18 -11.9572 2.00000
19 -11.8474 2.00000
20 -11.6405 2.00000
21 -11.3333 2.00000
22 -11.0459 2.00000
23 -10.9462 2.00000
24 -10.9214 2.00000
25 -10.7050 2.00000
26 -10.4399 2.00000
27 -10.3687 2.00000
28 -10.3426 2.00000
29 -10.2023 2.00000
30 -9.9374 2.00000
31 -9.9151 2.00000
32 -9.5949 2.00000
33 -9.3451 2.00000
34 -9.2669 2.00000
35 -8.5368 2.00000
36 -8.0481 2.00000
37 -7.8668 2.00000
38 -6.7904 1.81965
39 -6.5599 0.18329
40 -3.7219 -0.00000
41 -1.8011 -0.00000
42 -0.3354 0.00000
43 0.5005 0.00000
44 0.8154 0.00000
45 0.9903 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -31.6438 2.00000
2 -30.7109 2.00000
3 -30.5575 2.00000
4 -30.0761 2.00000
5 -30.0010 2.00000
6 -29.6529 2.00000
7 -29.3522 2.00000
8 -29.0298 2.00000
9 -26.7635 2.00000
10 -20.3496 2.00000
11 -14.5898 2.00000
12 -14.2899 2.00000
13 -13.2389 2.00000
14 -12.7819 2.00000
15 -12.4665 2.00000
16 -12.3120 2.00000
17 -12.2620 2.00000
18 -11.9587 2.00000
19 -11.8462 2.00000
20 -11.6402 2.00000
21 -11.3333 2.00000
22 -11.0405 2.00000
23 -10.9464 2.00000
24 -10.9211 2.00000
25 -10.7091 2.00000
26 -10.4405 2.00000
27 -10.3694 2.00000
28 -10.3440 2.00000
29 -10.2007 2.00000
30 -9.9356 2.00000
31 -9.9158 2.00000
32 -9.5961 2.00000
33 -9.3467 2.00000
34 -9.2642 2.00000
35 -8.5388 2.00000
36 -8.0486 2.00000
37 -7.8668 2.00000
38 -6.7898 1.81682
39 -6.5606 0.18669
40 -3.7075 -0.00000
41 -1.7899 -0.00000
42 -0.4233 0.00000
43 0.4201 0.00000
44 0.6714 0.00000
45 1.3882 0.00000
k-point 4 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -31.6439 2.00000
2 -30.7105 2.00000
3 -30.5573 2.00000
4 -30.0761 2.00000
5 -30.0013 2.00000
6 -29.6531 2.00000
7 -29.3524 2.00000
8 -29.0297 2.00000
9 -26.7636 2.00000
10 -20.3497 2.00000
11 -14.5880 2.00000
12 -14.2911 2.00000
13 -13.2397 2.00000
14 -12.7823 2.00000
15 -12.4693 2.00000
16 -12.3088 2.00000
17 -12.2616 2.00000
18 -11.9570 2.00000
19 -11.8476 2.00000
20 -11.6407 2.00000
21 -11.3337 2.00000
22 -11.0458 2.00000
23 -10.9456 2.00000
24 -10.9213 2.00000
25 -10.7046 2.00000
26 -10.4396 2.00000
27 -10.3688 2.00000
28 -10.3427 2.00000
29 -10.2023 2.00000
30 -9.9369 2.00000
31 -9.9154 2.00000
32 -9.5949 2.00000
33 -9.3452 2.00000
34 -9.2668 2.00000
35 -8.5366 2.00000
36 -8.0481 2.00000
37 -7.8667 2.00000
38 -6.7908 1.82182
39 -6.5597 0.18265
40 -3.7222 -0.00000
41 -1.7933 -0.00000
42 -0.3241 0.00000
43 0.3946 0.00000
44 0.8573 0.00000
45 0.9641 0.00000
k-point 5 : 0.5000 0.5000 0.0000
band No. band energies occupation
1 -31.6439 2.00000
2 -30.7106 2.00000
3 -30.5575 2.00000
4 -30.0758 2.00000
5 -30.0013 2.00000
6 -29.6528 2.00000
7 -29.3521 2.00000
8 -29.0298 2.00000
9 -26.7634 2.00000
10 -20.3496 2.00000
11 -14.5897 2.00000
12 -14.2899 2.00000
13 -13.2390 2.00000
14 -12.7818 2.00000
15 -12.4663 2.00000
16 -12.3118 2.00000
17 -12.2620 2.00000
18 -11.9589 2.00000
19 -11.8459 2.00000
20 -11.6402 2.00000
21 -11.3329 2.00000
22 -11.0406 2.00000
23 -10.9464 2.00000
24 -10.9207 2.00000
25 -10.7090 2.00000
26 -10.4405 2.00000
27 -10.3692 2.00000
28 -10.3441 2.00000
29 -10.2009 2.00000
30 -9.9361 2.00000
31 -9.9157 2.00000
32 -9.5957 2.00000
33 -9.3469 2.00000
34 -9.2642 2.00000
35 -8.5383 2.00000
36 -8.0485 2.00000
37 -7.8664 2.00000
38 -6.7895 1.81554
39 -6.5603 0.18551
40 -3.7065 -0.00000
41 -1.7971 -0.00000
42 -0.3801 0.00000
43 0.4410 0.00000
44 0.8161 0.00000
45 1.0948 0.00000
k-point 6 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -31.6438 2.00000
2 -30.7108 2.00000
3 -30.5576 2.00000
4 -30.0757 2.00000
5 -30.0012 2.00000
6 -29.6528 2.00000
7 -29.3521 2.00000
8 -29.0296 2.00000
9 -26.7634 2.00000
10 -20.3496 2.00000
11 -14.5898 2.00000
12 -14.2898 2.00000
13 -13.2390 2.00000
14 -12.7817 2.00000
15 -12.4662 2.00000
16 -12.3117 2.00000
17 -12.2621 2.00000
18 -11.9585 2.00000
19 -11.8461 2.00000
20 -11.6400 2.00000
21 -11.3332 2.00000
22 -11.0406 2.00000
23 -10.9466 2.00000
24 -10.9210 2.00000
25 -10.7094 2.00000
26 -10.4405 2.00000
27 -10.3688 2.00000
28 -10.3440 2.00000
29 -10.2008 2.00000
30 -9.9361 2.00000
31 -9.9157 2.00000
32 -9.5956 2.00000
33 -9.3468 2.00000
34 -9.2642 2.00000
35 -8.5389 2.00000
36 -8.0486 2.00000
37 -7.8664 2.00000
38 -6.7894 1.81477
39 -6.5605 0.18635
40 -3.7069 -0.00000
41 -1.7897 -0.00000
42 -0.3714 0.00000
43 0.4144 0.00000
44 0.7999 0.00000
45 0.9576 0.00000
k-point 7 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -31.6438 2.00000
2 -30.7107 2.00000
3 -30.5576 2.00000
4 -30.0760 2.00000
5 -30.0010 2.00000
6 -29.6530 2.00000
7 -29.3523 2.00000
8 -29.0294 2.00000
9 -26.7633 2.00000
10 -20.3497 2.00000
11 -14.5880 2.00000
12 -14.2908 2.00000
13 -13.2396 2.00000
14 -12.7822 2.00000
15 -12.4691 2.00000
16 -12.3086 2.00000
17 -12.2615 2.00000
18 -11.9568 2.00000
19 -11.8474 2.00000
20 -11.6406 2.00000
21 -11.3332 2.00000
22 -11.0459 2.00000
23 -10.9463 2.00000
24 -10.9213 2.00000
25 -10.7048 2.00000
26 -10.4395 2.00000
27 -10.3687 2.00000
28 -10.3426 2.00000
29 -10.2024 2.00000
30 -9.9366 2.00000
31 -9.9155 2.00000
32 -9.5948 2.00000
33 -9.3452 2.00000
34 -9.2669 2.00000
35 -8.5366 2.00000
36 -8.0480 2.00000
37 -7.8666 2.00000
38 -6.7909 1.82203
39 -6.5603 0.18524
40 -3.7213 -0.00000
41 -1.7999 -0.00000
42 -0.2766 0.00000
43 0.4316 0.00000
44 0.8951 0.00000
45 1.0469 0.00000
k-point 8 : 0.5000 0.5000 0.5000
band No. band energies occupation
1 -31.6429 2.00000
2 -30.7099 2.00000
3 -30.5565 2.00000
4 -30.0747 2.00000
5 -30.0000 2.00000
6 -29.6517 2.00000
7 -29.3510 2.00000
8 -29.0286 2.00000
9 -26.7622 2.00000
10 -20.3494 2.00000
11 -14.5892 2.00000
12 -14.2893 2.00000
13 -13.2383 2.00000
14 -12.7809 2.00000
15 -12.4654 2.00000
16 -12.3110 2.00000
17 -12.2614 2.00000
18 -11.9575 2.00000
19 -11.8451 2.00000
20 -11.6392 2.00000
21 -11.3324 2.00000
22 -11.0396 2.00000
23 -10.9456 2.00000
24 -10.9200 2.00000
25 -10.7080 2.00000
26 -10.4398 2.00000
27 -10.3678 2.00000
28 -10.3429 2.00000
29 -10.1999 2.00000
30 -9.9344 2.00000
31 -9.9147 2.00000
32 -9.5945 2.00000
33 -9.3459 2.00000
34 -9.2630 2.00000
35 -8.5373 2.00000
36 -8.0476 2.00000
37 -7.8651 2.00000
38 -6.7886 1.81112
39 -6.5587 0.17795
40 -3.7050 -0.00000
41 -1.7943 -0.00000
42 -0.3336 0.00000
43 0.4263 0.00000
44 0.9588 0.00000
45 1.0361 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
19.899 27.773 0.004 -0.002 0.002 0.008 -0.004 0.005
27.773 38.766 0.006 -0.003 0.003 0.010 -0.005 0.006
0.004 0.006 4.383 -0.000 0.001 8.180 -0.001 0.002
-0.002 -0.003 -0.000 4.386 -0.000 -0.001 8.185 -0.000
0.002 0.003 0.001 -0.000 4.386 0.002 -0.000 8.185
0.008 0.010 8.180 -0.001 0.002 15.274 -0.001 0.004
-0.004 -0.005 -0.001 8.185 -0.000 -0.001 15.283 -0.001
0.005 0.006 0.002 -0.000 8.185 0.004 -0.001 15.284
total augmentation occupancy for first ion, spin component: 1
12.561 -6.771 1.206 0.198 -0.639 -0.520 -0.084 0.276
-6.771 3.874 -0.834 -0.129 0.429 0.343 0.052 -0.176
1.206 -0.834 5.293 -0.245 0.664 -1.697 0.105 -0.293
0.198 -0.129 -0.245 6.272 0.142 0.105 -2.148 -0.056
-0.639 0.429 0.664 0.142 5.822 -0.293 -0.056 -1.966
-0.520 0.343 -1.697 0.105 -0.293 0.572 -0.044 0.125
-0.084 0.052 0.105 -2.148 -0.056 -0.044 0.771 0.022
0.276 -0.176 -0.293 -0.056 -1.966 0.125 0.022 0.696
------------------------ 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 327.48373 2445.24826 -1261.73362 -173.97619 -20.33169 -432.89359
Hartree 2144.41661 4256.78109 738.78292 -147.69766 6.64145 -333.46682
E(xc) -405.25373 -405.76715 -406.16289 0.11195 -0.11986 -0.44921
Local -3537.74490 -7815.81758 -565.60314 318.67992 -1.47825 766.07979
n-local -305.86088 -309.09113 -303.93147 -2.90951 -2.48413 2.29791
augment 147.72046 153.93328 149.43509 1.41602 3.25009 -1.26402
Kinetic 1594.75959 1633.94752 1613.29544 3.57952 18.28192 2.86607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4004907 -20.6870739 -15.8390508 -0.7959504 3.7595311 3.1701339
in kB -23.0721398 -33.1443608 -25.3769681 -1.2752537 6.0234356 5.0791166
external PRESSURE = -27.1978229 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
-----------------------------------------------------------------------------------------------
0.184E+02 -.289E+02 -.661E+01 -.194E+02 0.285E+02 0.722E+01 0.573E+00 -.881E-01 -.289E+00 -.274E-02 0.569E-02 0.214E-03
-.673E+01 -.172E+02 -.500E+02 -.281E+01 0.104E+02 0.489E+02 0.974E+01 0.664E+01 0.309E+01 0.314E-02 -.529E-02 -.222E-02
0.858E+02 0.308E+02 -.771E+02 -.102E+03 -.432E+02 0.853E+02 0.157E+02 0.112E+02 -.822E+01 0.886E-03 -.656E-02 -.188E-02
0.351E+02 -.204E+03 0.327E+03 -.335E+02 0.231E+03 -.371E+03 -.158E+01 -.267E+02 0.433E+02 -.999E-03 0.668E-02 -.335E-02
-.144E+03 -.193E+03 -.303E+03 0.168E+03 0.219E+03 0.339E+03 -.236E+02 -.261E+02 -.365E+02 0.290E-03 0.736E-02 0.289E-02
0.374E+03 -.611E+02 -.107E+03 -.422E+03 0.529E+02 0.121E+03 0.478E+02 0.825E+01 -.136E+02 -.613E-02 0.278E-02 0.137E-02
0.323E+03 -.261E+00 -.204E+03 -.358E+03 0.128E+02 0.226E+03 0.370E+02 -.126E+02 -.235E+02 -.296E-02 -.489E-02 0.638E-03
-.221E+02 0.231E+03 -.272E+03 0.294E+02 -.263E+03 0.296E+03 -.720E+01 0.340E+02 -.260E+02 0.459E-02 -.456E-03 -.313E-02
-.417E+03 -.157E+03 0.104E+03 0.462E+03 0.162E+03 -.120E+03 -.444E+02 -.583E+01 0.169E+02 0.171E-01 -.563E-02 -.859E-02
0.224E+03 0.174E+03 0.327E+03 -.236E+03 -.194E+03 -.373E+03 0.107E+02 0.206E+02 0.460E+02 0.658E-02 -.190E-02 -.144E-02
-.133E+03 0.184E+02 0.352E+03 0.135E+03 -.133E+02 -.366E+03 -.228E+01 -.592E+01 0.155E+02 0.143E-01 -.174E-01 0.651E-02
-.369E+03 0.197E+03 -.101E+03 0.379E+03 -.204E+03 0.107E+03 -.989E+01 0.676E+01 -.624E+01 -.664E-02 0.328E-02 -.966E-02
-----------------------------------------------------------------------------------------------
-.326E+02 -.102E+02 -.104E+02 -.568E-13 0.000E+00 -.426E-13 0.326E+02 0.102E+02 0.105E+02 0.274E-01 -.163E-01 -.187E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.10066 7.65233 5.37975 -0.445590 -0.434811 0.324088
3.06962 3.84927 5.34265 0.204586 -0.148152 1.977842
3.82787 6.02265 5.22333 -0.577695 -1.178210 0.024877
3.15850 8.47173 4.02726 0.103976 -0.151315 0.057831
3.84708 8.46342 6.51819 0.008317 -0.088570 -0.164358
1.59092 7.38950 5.80112 0.260898 0.079970 -0.106642
1.73096 4.38531 6.16725 1.661233 -0.140126 -1.249594
3.41786 2.52844 6.37454 0.150793 2.678642 -1.908761
5.11680 6.32253 4.74880 -0.213489 -0.004038 0.477685
2.67419 3.24380 3.95066 -0.927106 -0.022900 -0.199051
4.82634 4.12248 3.94234 -0.161062 -0.772683 0.974761
5.88324 3.27607 4.99683 -0.064862 0.182192 -0.208678
-----------------------------------------------------------------------------------
total drift: -0.002535 0.004597 0.023579
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -57.0360232583 eV
energy without entropy= -57.0085575591 energy(sigma->0) = -57.02686803
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.625 0.935 0.490 2.051
2 0.598 0.753 0.350 1.700
3 1.019 1.905 0.022 2.947
4 1.476 3.744 0.006 5.226
5 1.476 3.743 0.006 5.225
6 1.476 3.743 0.006 5.225
7 1.479 3.711 0.005 5.195
8 1.480 3.689 0.004 5.174
9 1.496 3.630 0.012 5.138
10 1.479 3.744 0.007 5.230
11 1.505 3.559 0.003 5.068
12 1.506 3.535 0.002 5.043
--------------------------------------------------
tot 15.62 36.69 0.91 53.22
total amount of memory used by VASP MPI-rank0 241667. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1619. 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): 202.986
User time (sec): 201.818
System time (sec): 1.168
Elapsed time (sec): 203.340
Maximum memory used (kb): 916992.
Average memory used (kb): N/A
Minor page faults: 193877
Major page faults: 0
Voluntary context switches: 5797