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 2025.12.01 17:32:17
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 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 = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 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
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential 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
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.807 0.681 0.035- 4 1.63
2 0.631 0.778 0.789-
3 0.809 0.538 0.587-
4 0.883 0.601 0.196- 7 1.60 1 1.63
5 0.079 0.938 0.938- 10 0.43
6 0.951 0.046 0.680-
7 0.019 0.495 0.209- 4 1.60
8 0.597 0.440 0.063-
9 0.776 0.167 0.704-
10 0.061 0.936 0.889- 5 0.43
11 0.379 0.786 0.674-
12 0.410 0.969 0.620-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 0.0000000000, 0.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.806756680 0.681484260 0.035418740
0.631038240 0.778434160 0.789453040
0.809125880 0.538425860 0.586626690
0.883207370 0.600514940 0.196319180
0.078810140 0.938129450 0.937768620
0.950946770 0.045589110 0.679964730
0.018555470 0.494671300 0.209441930
0.597484700 0.440269300 0.063244370
0.776212010 0.166585340 0.704186450
0.061165520 0.936353060 0.888784120
0.379144380 0.786164290 0.674124620
0.410016450 0.969079960 0.619501000
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 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
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
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 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 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 40
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 = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
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 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.63E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
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 8
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
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 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 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
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.80675668 0.68148426 0.03541874
0.63103824 0.77843416 0.78945304
0.80912588 0.53842586 0.58662669
0.88320737 0.60051494 0.19631918
0.07881014 0.93812945 0.93776862
0.95094677 0.04558911 0.67996473
0.01855547 0.49467130 0.20944193
0.59748470 0.44026930 0.06324437
0.77621201 0.16658534 0.70418645
0.06116552 0.93635306 0.88878412
0.37914438 0.78616429 0.67412462
0.41001645 0.96907996 0.61950100
position of ions in cartesian coordinates (Angst):
8.06756680 5.45187408 0.28334992
6.31038240 6.22747328 6.31562432
8.09125880 4.30740688 4.69301352
8.83207370 4.80411952 1.57055344
0.78810140 7.50503560 7.50214896
9.50946770 0.36471288 5.43971784
0.18555470 3.95737040 1.67553544
5.97484700 3.52215440 0.50595496
7.76212010 1.33268272 5.63349160
0.61165520 7.49082448 7.11027296
3.79144380 6.28931432 5.39299696
4.10016450 7.75263968 4.95600800
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 65900. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1265. kBytes
fftplans : 5842. kBytes
grid : 13664. kBytes
one-center: 36. kBytes
wavefun : 15093. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1342
Maximum index for augmentation-charges 399 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.9280622E+03 (-0.2396591E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4301.62317035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.39124100
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00917341
eigenvalues EBANDS = -589.43120884
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.06216517 eV
energy without entropy = 928.07133858 energy(sigma->0) = 928.06522297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4902167E+03 (-0.4745965E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4301.62317035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.39124100
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.00701561
eigenvalues EBANDS = -1079.65011042
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.84542139 eV
energy without entropy = 437.85243699 energy(sigma->0) = 437.84775992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8724580E+02 (-0.8263220E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4301.62317035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.39124100
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01321514
eigenvalues EBANDS = -1166.88971396
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 350.59961832 eV
energy without entropy = 350.61283346 energy(sigma->0) = 350.60402337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) :-0.3004595E+01 (-0.2890725E+01)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4301.62317035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.39124100
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01291711
eigenvalues EBANDS = -1169.89460675
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 347.59502356 eV
energy without entropy = 347.60794067 energy(sigma->0) = 347.59932926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1065639E+00 (-0.1060066E+00)
number of electron 63.0000317 magnetization
augmentation part 10.2788812 magnetization
Broyden mixing:
rms(total) = 0.27839E+01 rms(broyden)= 0.27737E+01
rms(prec ) = 0.42776E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4301.62317035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.39124100
PAW double counting = 4104.28886790 -4141.72589677
entropy T*S EENTRO = -0.01285665
eigenvalues EBANDS = -1170.00123115
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 347.48845962 eV
energy without entropy = 347.50131627 energy(sigma->0) = 347.49274517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2120331E+02 (-0.1646923E+02)
number of electron 63.0000490 magnetization
augmentation part 8.5978882 magnetization
Broyden mixing:
rms(total) = 0.44210E+01 rms(broyden)= 0.44124E+01
rms(prec ) = 0.63350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3225
0.3225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4298.48702657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.57977610
PAW double counting = 4801.65021043 -4845.67628261
entropy T*S EENTRO = -0.00398128
eigenvalues EBANDS = -1148.54243099
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.69177071 eV
energy without entropy = 368.69575199 energy(sigma->0) = 368.69309780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.9301717E+00 (-0.1992869E+02)
number of electron 63.0000441 magnetization
augmentation part 10.4974112 magnetization
Broyden mixing:
rms(total) = 0.24716E+01 rms(broyden)= 0.24671E+01
rms(prec ) = 0.34813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3612
0.3612 0.3612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4265.32892907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.77377831
PAW double counting = 4870.37633156 -4914.73826151
entropy T*S EENTRO = -0.04680914
eigenvalues EBANDS = -1180.44601675
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.76159904 eV
energy without entropy = 367.80840818 energy(sigma->0) = 367.77720208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) : 0.1085792E+02 (-0.1490104E+01)
number of electron 63.0000308 magnetization
augmentation part 9.4813942 magnetization
Broyden mixing:
rms(total) = 0.21684E+01 rms(broyden)= 0.21527E+01
rms(prec ) = 0.38614E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
1.0282 0.2883 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4321.95014092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.55896884
PAW double counting = 5068.80413358 -5116.04394129
entropy T*S EENTRO = 0.00444303
eigenvalues EBANDS = -1111.92544509
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.61952378 eV
energy without entropy = 378.61508075 energy(sigma->0) = 378.61804277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1679456E+01 (-0.1236476E+01)
number of electron 63.0000428 magnetization
augmentation part 10.4842034 magnetization
Broyden mixing:
rms(total) = 0.18751E+01 rms(broyden)= 0.18628E+01
rms(prec ) = 0.29010E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.7200 0.6467 0.2915 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4289.06541179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.61583115
PAW double counting = 5249.81175337 -5298.00646193
entropy T*S EENTRO = -0.00725635
eigenvalues EBANDS = -1144.57989220
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.94006788 eV
energy without entropy = 376.94732423 energy(sigma->0) = 376.94248666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.4618695E+00 (-0.1927626E+01)
number of electron 63.0000372 magnetization
augmentation part 8.9179988 magnetization
Broyden mixing:
rms(total) = 0.34301E+01 rms(broyden)= 0.34251E+01
rms(prec ) = 0.55236E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5841
1.7675 0.6301 0.2962 0.1888 0.0382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4312.63816263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.71902024
PAW double counting = 5652.44716697 -5704.40522964
entropy T*S EENTRO = -0.06284442
eigenvalues EBANDS = -1118.75325776
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.47819838 eV
energy without entropy = 376.54104281 energy(sigma->0) = 376.49914653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.2187491E+01 (-0.1388186E+00)
number of electron 63.0000358 magnetization
augmentation part 8.8625159 magnetization
Broyden mixing:
rms(total) = 0.41269E+01 rms(broyden)= 0.41264E+01
rms(prec ) = 0.66559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
1.7717 0.6298 0.2921 0.1894 0.0467 0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4314.12549655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.01842164
PAW double counting = 5664.41087009 -5716.48969448
entropy T*S EENTRO = 0.00080268
eigenvalues EBANDS = -1119.69570147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.29070755 eV
energy without entropy = 374.28990487 energy(sigma->0) = 374.29043999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2057077E+00 (-0.5161196E-02)
number of electron 63.0000359 magnetization
augmentation part 8.8235439 magnetization
Broyden mixing:
rms(total) = 0.41276E+01 rms(broyden)= 0.41276E+01
rms(prec ) = 0.66492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4521
1.7851 0.6189 0.2936 0.1887 0.1305 0.0740 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4313.98487653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.02630995
PAW double counting = 5665.64279342 -5717.73272684
entropy T*S EENTRO = -0.02487827
eigenvalues EBANDS = -1119.60171208
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.49641527 eV
energy without entropy = 374.52129354 energy(sigma->0) = 374.50470803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1012916E-01 (-0.4819474E-03)
number of electron 63.0000359 magnetization
augmentation part 8.8222059 magnetization
Broyden mixing:
rms(total) = 0.41258E+01 rms(broyden)= 0.41258E+01
rms(prec ) = 0.66468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4088
1.7845 0.5985 0.2900 0.1641 0.1916 0.1020 0.1020 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4313.98557491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.03259365
PAW double counting = 5665.64953615 -5717.73951778
entropy T*S EENTRO = -0.02487723
eigenvalues EBANDS = -1119.59712109
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.50654443 eV
energy without entropy = 374.53142166 energy(sigma->0) = 374.51483684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) : 0.4167551E+00 (-0.2796785E-01)
number of electron 63.0000356 magnetization
augmentation part 8.8570909 magnetization
Broyden mixing:
rms(total) = 0.41742E+01 rms(broyden)= 0.41742E+01
rms(prec ) = 0.67059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
1.8083 0.6020 0.1855 0.1855 0.2501 0.2501 0.1620 0.0794 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4307.69977807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.72205754
PAW double counting = 5625.32517778 -5676.84660025
entropy T*S EENTRO = -0.01568315
eigenvalues EBANDS = -1125.73337999
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.92329949 eV
energy without entropy = 374.93898264 energy(sigma->0) = 374.92852721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.3375233E+00 (-0.1041063E-01)
number of electron 63.0000355 magnetization
augmentation part 8.8568119 magnetization
Broyden mixing:
rms(total) = 0.41483E+01 rms(broyden)= 0.41483E+01
rms(prec ) = 0.66877E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
1.8145 0.6223 0.3338 0.3338 0.2219 0.3042 0.3042 0.1804 0.0746 0.0746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4313.36748654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.97219378
PAW double counting = 5668.95830362 -5721.02905950
entropy T*S EENTRO = -0.02359732
eigenvalues EBANDS = -1120.09608343
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.58577624 eV
energy without entropy = 374.60937356 energy(sigma->0) = 374.59364201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.6141542E-01 (-0.1547727E-02)
number of electron 63.0000355 magnetization
augmentation part 8.8666197 magnetization
Broyden mixing:
rms(total) = 0.41630E+01 rms(broyden)= 0.41630E+01
rms(prec ) = 0.67076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.8883 0.8146 0.8146 0.5911 0.2377 0.3549 0.3549 0.3324 0.1819 0.0741
0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4311.58290244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.88868954
PAW double counting = 5657.31235493 -5709.23130792
entropy T*S EENTRO = -0.01844371
eigenvalues EBANDS = -1121.89270438
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.64719166 eV
energy without entropy = 374.66563536 energy(sigma->0) = 374.65333956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.1640473E+00 (-0.9029943E+00)
number of electron 63.0000395 magnetization
augmentation part 8.8996885 magnetization
Broyden mixing:
rms(total) = 0.40446E+01 rms(broyden)= 0.40424E+01
rms(prec ) = 0.59629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4827
1.8716 0.8276 0.8276 0.5842 0.2381 0.3623 0.3623 0.3351 0.1819 0.0741
0.0741 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4263.35591911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.15323934
PAW double counting = 5341.70697331 -5389.23231992
entropy T*S EENTRO = -0.07286156
eigenvalues EBANDS = -1172.88747333
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.48314437 eV
energy without entropy = 374.55600593 energy(sigma->0) = 374.50743155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.4236711E+00 (-0.5953965E-01)
number of electron 63.0000380 magnetization
augmentation part 8.8951338 magnetization
Broyden mixing:
rms(total) = 0.40532E+01 rms(broyden)= 0.40530E+01
rms(prec ) = 0.60738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
1.8951 1.0656 1.0656 0.5462 0.4470 0.4470 0.2393 0.3229 0.2573 0.1816
0.0741 0.0741 0.0847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4264.83077785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.27297996
PAW double counting = 5348.53040515 -5396.18961202
entropy T*S EENTRO = -0.06185652
eigenvalues EBANDS = -1170.98582885
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.90681550 eV
energy without entropy = 374.96867202 energy(sigma->0) = 374.92743434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.7627711E+01 (-0.1489089E+01)
number of electron 63.0000504 magnetization
augmentation part 9.1716487 magnetization
Broyden mixing:
rms(total) = 0.49808E+01 rms(broyden)= 0.49779E+01
rms(prec ) = 0.70106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
1.8940 1.0648 1.0648 0.5467 0.4464 0.4464 0.2393 0.3232 0.2553 0.1816
0.0741 0.0741 0.0855 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4240.57701776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.94493324
PAW double counting = 5165.84310721 -5210.86454570
entropy T*S EENTRO = -0.07910137
eigenvalues EBANDS = -1205.15977696
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.27910429 eV
energy without entropy = 367.35820566 energy(sigma->0) = 367.30547141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1321684E+01 (-0.2416306E-01)
number of electron 63.0000481 magnetization
augmentation part 9.2266811 magnetization
Broyden mixing:
rms(total) = 0.44977E+01 rms(broyden)= 0.44973E+01
rms(prec ) = 0.62096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4578
1.9096 1.0575 1.0575 0.5596 0.4268 0.4268 0.2394 0.3255 0.2291 0.1815
0.0741 0.0741 0.1139 0.1139 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4242.63056537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.01510454
PAW double counting = 5177.39848302 -5222.61555898
entropy T*S EENTRO = -0.14034648
eigenvalues EBANDS = -1201.59783394
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.60078842 eV
energy without entropy = 368.74113490 energy(sigma->0) = 368.64757058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.1496090E+00 (-0.4215730E-02)
number of electron 63.0000487 magnetization
augmentation part 9.1832026 magnetization
Broyden mixing:
rms(total) = 0.46517E+01 rms(broyden)= 0.46517E+01
rms(prec ) = 0.64825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
1.9426 1.1012 1.1012 0.5738 0.2396 0.5386 0.4576 0.4576 0.3436 0.3132
0.3132 0.1817 0.0741 0.0741 0.1069 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4243.56872451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.09450027
PAW double counting = 5187.40633006 -5232.71705395
entropy T*S EENTRO = -0.15054604
eigenvalues EBANDS = -1200.48561402
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 368.75039745 eV
energy without entropy = 368.90094348 energy(sigma->0) = 368.80057946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.2282146E+01 (-0.2331380E-01)
number of electron 63.0000504 magnetization
augmentation part 9.1732432 magnetization
Broyden mixing:
rms(total) = 0.50769E+01 rms(broyden)= 0.50766E+01
rms(prec ) = 0.71200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
1.9687 1.1881 1.1881 0.7323 0.7323 0.2396 0.5510 0.5510 0.4591 0.3892
0.3410 0.3410 0.1817 0.0741 0.0741 0.1011 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4237.37152587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.01004667
PAW double counting = 5151.84201847 -5196.58153550
entropy T*S EENTRO = -0.06256777
eigenvalues EBANDS = -1209.53968987
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.46825176 eV
energy without entropy = 366.53081952 energy(sigma->0) = 366.48910768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.6986941E+00 (-0.2830669E-01)
number of electron 63.0000505 magnetization
augmentation part 9.1162716 magnetization
Broyden mixing:
rms(total) = 0.51219E+01 rms(broyden)= 0.51219E+01
rms(prec ) = 0.71551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5600
1.9339 1.3631 1.3631 0.8886 0.8886 0.5801 0.5436 0.5436 0.2396 0.3439
0.3439 0.3341 0.1817 0.2160 0.0741 0.0741 0.1004 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4236.65526757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.08909203
PAW double counting = 5143.08345703 -5187.59831294
entropy T*S EENTRO = 0.00701190
eigenvalues EBANDS = -1211.32792840
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.76955768 eV
energy without entropy = 365.76254578 energy(sigma->0) = 365.76722038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.3347475E+01 (-0.1228511E+00)
number of electron 63.0000503 magnetization
augmentation part 9.0860967 magnetization
Broyden mixing:
rms(total) = 0.53233E+01 rms(broyden)= 0.53231E+01
rms(prec ) = 0.74574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5931
1.9723 1.5358 1.5358 1.0555 1.0555 0.5794 0.5794 0.2396 0.5812 0.3453
0.3294 0.3294 0.3164 0.3164 0.1817 0.0741 0.0741 0.1006 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4241.27856019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.51588541
PAW double counting = 5118.31781947 -5162.57768754
entropy T*S EENTRO = -0.08777184
eigenvalues EBANDS = -1210.63910803
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.42208290 eV
energy without entropy = 362.50985474 energy(sigma->0) = 362.45134018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6874518E+02 (-0.2001483E+02)
number of electron 63.0000478 magnetization
augmentation part 9.1689602 magnetization
Broyden mixing:
rms(total) = 0.20248E+02 rms(broyden)= 0.20247E+02
rms(prec ) = 0.21322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
1.9672 1.5748 1.5748 1.1130 1.1130 0.6028 0.6028 0.2396 0.5868 0.3625
0.3625 0.3454 0.3110 0.3110 0.1817 0.0741 0.0741 0.1006 0.0670 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4230.58140240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.41752376
PAW double counting = 4995.15893380 -5038.73592793
entropy T*S EENTRO = -0.02978347
eigenvalues EBANDS = -1291.72394864
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.67690074 eV
energy without entropy = 293.70668422 energy(sigma->0) = 293.68682857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.4501794E+05 (-0.3059305E+05)
number of electron 63.0000641 magnetization
augmentation part 6.8432550 magnetization
Broyden mixing:
rms(total) = 0.16786E+04 rms(broyden)= 0.16786E+04
rms(prec ) = 0.16786E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5603
2.0050 1.5138 1.5138 1.1914 1.1914 0.6022 0.6022 0.6281 0.2396 0.3876
0.3876 0.3440 0.3081 0.3081 0.1817 0.0741 0.0741 0.1006 0.0670 0.0456
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4228.82660468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.08173565
PAW double counting = 4713.10199560 -4989.31173482
entropy T*S EENTRO = -0.00085696
eigenvalues EBANDS = -46079.47601245
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44724.25997202 eV
energy without entropy = -44724.25911506 energy(sigma->0) = -44724.25968637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.4487648E+05 (-0.8448094E+03)
number of electron 62.9998110 magnetization
augmentation part 7.9337329 magnetization
Broyden mixing:
rms(total) = 0.12894E+02 rms(broyden)= 0.12861E+02
rms(prec ) = 0.16513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
2.0255 1.3849 1.3849 1.2485 1.2485 0.7219 0.6136 0.6136 0.2396 0.3943
0.3943 0.3395 0.3395 0.3148 0.2626 0.1817 0.1622 0.0741 0.0741 0.1006
0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4186.34540520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.83523512
PAW double counting = 4621.06247974 -4630.06980951
entropy T*S EENTRO = -0.00799297
eigenvalues EBANDS = -1537.42724813
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.21876469 eV
energy without entropy = 152.22675766 energy(sigma->0) = 152.22142901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.7534740E+03 (-0.5608244E+03)
number of electron 63.0000336 magnetization
augmentation part 9.7612888 magnetization
Broyden mixing:
rms(total) = 0.15113E+04 rms(broyden)= 0.15113E+04
rms(prec ) = 0.15113E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
2.0266 1.3828 1.3828 1.2502 1.2502 0.7163 0.6147 0.6147 0.2396 0.3930
0.3930 0.3395 0.3395 0.3156 0.2604 0.1817 0.1660 0.0741 0.0741 0.1006
0.0670 0.0163 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4114.08752203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.44713828
PAW double counting = 4657.39469768 -4674.51807898
entropy T*S EENTRO = 0.00038446
eigenvalues EBANDS = -2345.66340022
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -601.25527519 eV
energy without entropy = -601.25565965 energy(sigma->0) = -601.25540334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) : 0.7471001E+03 (-0.3841400E+03)
number of electron 63.0000757 magnetization
augmentation part 10.8568865 magnetization
Broyden mixing:
rms(total) = 0.12228E+02 rms(broyden)= 0.12152E+02
rms(prec ) = 0.15018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
2.1087 1.5997 1.5997 0.9833 0.9833 0.8756 0.8756 0.6254 0.5488 0.5488
0.2396 0.2390 0.4130 0.4130 0.3142 0.3142 0.3167 0.3167 0.1817 0.0741
0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4150.08237008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.13564685
PAW double counting = 8391.21712359 -8413.81007362
entropy T*S EENTRO = -0.01199963
eigenvalues EBANDS = -1556.77504904
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.84478370 eV
energy without entropy = 145.85678333 energy(sigma->0) = 145.84878357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 680
total energy-change (2. order) : 0.1211235E+03 (-0.2697155E+02)
number of electron 63.0000490 magnetization
augmentation part 9.7808754 magnetization
Broyden mixing:
rms(total) = 0.79058E+01 rms(broyden)= 0.79034E+01
rms(prec ) = 0.10681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5538
2.1103 1.5895 1.5895 0.9904 0.9904 0.8655 0.8655 0.6221 0.5463 0.5463
0.4163 0.4163 0.3200 0.3200 0.3099 0.3099 0.2396 0.2368 0.1817 0.0741
0.0741 0.1006 0.0670 0.0636 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4247.30258446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.62998666
PAW double counting = 8192.42428771 -8240.33690301
entropy T*S EENTRO = -0.03524319
eigenvalues EBANDS = -1300.58274667
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.96830267 eV
energy without entropy = 267.00354586 energy(sigma->0) = 266.98005040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2256336E+02 (-0.2754152E+01)
number of electron 63.0000483 magnetization
augmentation part 9.8912316 magnetization
Broyden mixing:
rms(total) = 0.87788E+01 rms(broyden)= 0.87785E+01
rms(prec ) = 0.11582E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.1943 2.1943 2.2784 1.1515 1.1515 1.1705 1.1705 0.8050 0.8050 0.5234
0.5234 0.5572 0.5572 0.2396 0.2450 0.3824 0.3400 0.3400 0.2937 0.2937
0.1817 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4222.49215203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.82051148
PAW double counting = 7021.84950365 -7062.70170308
entropy T*S EENTRO = -0.03763486
eigenvalues EBANDS = -1357.20508520
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.40494559 eV
energy without entropy = 244.44258044 energy(sigma->0) = 244.41749054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3547661E+03 (-0.5101932E+02)
number of electron 63.0000495 magnetization
augmentation part 9.4619019 magnetization
Broyden mixing:
rms(total) = 0.14553E+02 rms(broyden)= 0.14551E+02
rms(prec ) = 0.18862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
2.3065 2.3065 2.3091 1.1637 1.1637 1.1660 1.1660 0.7756 0.7756 0.5206
0.5206 0.5089 0.5089 0.2396 0.2451 0.4258 0.3359 0.3359 0.2963 0.2963
0.1817 0.2647 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4231.36147057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 335.73563364
PAW double counting = 5909.60708712 -5930.67026375
entropy T*S EENTRO = -0.03892773
eigenvalues EBANDS = -1745.80469935
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.36113502 eV
energy without entropy = -110.32220729 energy(sigma->0) = -110.34815911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.9803826E+02 (-0.2727022E+01)
number of electron 63.0000584 magnetization
augmentation part 9.3542674 magnetization
Broyden mixing:
rms(total) = 0.14507E+02 rms(broyden)= 0.14507E+02
rms(prec ) = 0.18571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
2.2342 2.2342 2.2999 1.1584 1.1584 1.1835 1.1835 0.7892 0.7892 0.6067
0.5312 0.5312 0.5005 0.5005 0.3130 0.2396 0.2452 0.3603 0.3452 0.3452
0.2928 0.2928 0.1817 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4216.50337496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.61811087
PAW double counting = 6003.24256267 -6027.98896552
entropy T*S EENTRO = -0.03554574
eigenvalues EBANDS = -1654.82717297
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.32288001 eV
energy without entropy = -12.28733427 energy(sigma->0) = -12.31103143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.2499668E+02 (-0.1574613E+00)
number of electron 63.0000606 magnetization
augmentation part 9.3876332 magnetization
Broyden mixing:
rms(total) = 0.15200E+02 rms(broyden)= 0.15200E+02
rms(prec ) = 0.19213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7363
2.3412 2.3342 2.1457 2.1457 1.1366 1.1366 1.1389 1.1389 0.8347 0.8347
0.6370 0.6370 0.6025 0.6025 0.5297 0.5297 0.2396 0.2451 0.3731 0.3422
0.3422 0.2931 0.2931 0.1817 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4219.09527782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.40519171
PAW double counting = 6164.70632374 -6187.62158501
entropy T*S EENTRO = -0.03578492
eigenvalues EBANDS = -1680.84993303
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37.31955968 eV
energy without entropy = -37.28377476 energy(sigma->0) = -37.30763138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1128922E+03 (-0.3676912E+01)
number of electron 63.0000606 magnetization
augmentation part 10.4763347 magnetization
Broyden mixing:
rms(total) = 0.13152E+02 rms(broyden)= 0.13151E+02
rms(prec ) = 0.16208E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
2.3708 2.0899 2.0899 1.1665 1.1665 1.1126 1.1126 0.9343 0.8650 0.8650
0.6914 0.6473 0.6473 0.5962 0.5962 0.5318 0.5318 0.2396 0.2451 0.3723
0.3424 0.3424 0.2930 0.2930 0.1817 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4203.19309580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.62148732
PAW double counting = 5898.00540800 -5928.52690663
entropy T*S EENTRO = -0.05230175
eigenvalues EBANDS = -1567.45345733
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.57263943 eV
energy without entropy = 75.62494118 energy(sigma->0) = 75.59007335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.6484786E+02 (-0.2064279E+03)
number of electron 63.0000677 magnetization
augmentation part 10.1669562 magnetization
Broyden mixing:
rms(total) = 0.88367E+02 rms(broyden)= 0.88366E+02
rms(prec ) = 0.88824E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.3837 1.9994 1.9994 1.1793 1.1793 1.1771 1.1771 1.0181 1.0181 0.8835
0.8835 0.7292 0.5831 0.5831 0.5340 0.5340 0.2396 0.5378 0.2451 0.3725
0.3424 0.3424 0.2931 0.2931 0.1817 0.0741 0.0741 0.1006 0.0670 0.0001
0.1062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4216.78631529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.75689254
PAW double counting = 5650.84133881 -5643.76672357
entropy T*S EENTRO = -0.03308230
eigenvalues EBANDS = -1531.76311918
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.42049665 eV
energy without entropy = 140.45357895 energy(sigma->0) = 140.43152408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2419318E+03 (-0.3327379E+02)
number of electron 63.0000596 magnetization
augmentation part 10.6144448 magnetization
Broyden mixing:
rms(total) = 0.16037E+02 rms(broyden)= 0.16035E+02
rms(prec ) = 0.19543E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
2.3826 2.0011 2.0011 1.1546 1.1546 1.1779 1.1779 1.0228 1.0228 0.8837
0.8837 0.7321 0.5828 0.5828 0.5341 0.5341 0.5363 0.2396 0.2451 0.3724
0.3424 0.3424 0.2931 0.2931 0.1817 0.0741 0.0741 0.1006 0.0670 0.0231
0.0001 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4253.54429025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.55421587
PAW double counting = 5114.76258147 -5132.42051653
entropy T*S EENTRO = -0.07576649
eigenvalues EBANDS = -1716.95903668
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.51130698 eV
energy without entropy = -101.43554049 energy(sigma->0) = -101.48605149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.2440249E+02 (-0.1392963E+02)
number of electron 63.0000570 magnetization
augmentation part 10.8894740 magnetization
Broyden mixing:
rms(total) = 0.17282E+02 rms(broyden)= 0.17281E+02
rms(prec ) = 0.20785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.4001 1.8317 1.8317 1.9881 1.9881 1.1115 1.1115 1.0987 1.0987 0.8349
0.8349 0.7228 0.5758 0.5758 0.5310 0.5310 0.2396 0.2451 0.3961 0.3961
0.4704 0.3720 0.3428 0.3428 0.2931 0.2931 0.1817 0.2932 0.0741 0.0741
0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4269.46198621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.09879284
PAW double counting = 5164.60841397 -5177.90755907
entropy T*S EENTRO = -0.05640718
eigenvalues EBANDS = -1729.36655269
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.91379270 eV
energy without entropy = -125.85738552 energy(sigma->0) = -125.89499031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7793036E+02 (-0.2521549E+01)
number of electron 63.0000646 magnetization
augmentation part 10.7279266 magnetization
Broyden mixing:
rms(total) = 0.19283E+02 rms(broyden)= 0.19282E+02
rms(prec ) = 0.22730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6915
2.3800 1.7150 1.7150 1.9073 1.9073 1.1441 1.1441 1.0158 1.0158 0.6699
0.8493 0.8493 0.7250 0.2396 0.2451 0.5623 0.5623 0.5211 0.5211 0.4461
0.4461 0.3938 0.3938 0.3747 0.3416 0.3416 0.2930 0.2930 0.1817 0.0741
0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4283.34745077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.82879142
PAW double counting = 5134.81796732 -5167.93407704
entropy T*S EENTRO = -0.03839670
eigenvalues EBANDS = -1774.34249501
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.84415515 eV
energy without entropy = -203.80575845 energy(sigma->0) = -203.83135625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.5931423E+02 (-0.1491936E+01)
number of electron 63.0000415 magnetization
augmentation part 10.8898856 magnetization
Broyden mixing:
rms(total) = 0.18269E+02 rms(broyden)= 0.18269E+02
rms(prec ) = 0.21635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6742
2.3878 1.8981 1.8981 1.6948 1.6948 1.1566 1.1566 0.9885 0.9885 0.8567
0.8567 0.7283 0.5639 0.5639 0.4916 0.4916 0.5023 0.5023 0.3939 0.3939
0.2396 0.2451 0.3808 0.3808 0.3740 0.3418 0.3418 0.2930 0.2930 0.1817
0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4271.77299963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.66821492
PAW double counting = 5145.42161388 -5177.19282824
entropy T*S EENTRO = -0.05639260
eigenvalues EBANDS = -1725.76903440
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.52992042 eV
energy without entropy = -144.47352783 energy(sigma->0) = -144.51112289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 656
total energy-change (2. order) :-0.2705095E+01 (-0.7027227E-02)
number of electron 63.0000514 magnetization
augmentation part 10.9035214 magnetization
Broyden mixing:
rms(total) = 0.18263E+02 rms(broyden)= 0.18263E+02
rms(prec ) = 0.21641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.3833 1.8936 1.8936 1.6506 1.6506 1.1789 1.1789 0.9458 0.9458 0.8484
0.8484 0.8574 0.8574 0.7064 0.5157 0.5157 0.5413 0.5413 0.5492 0.5492
0.2396 0.2451 0.4772 0.3726 0.3422 0.3422 0.2930 0.2930 0.1817 0.3089
0.3089 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4272.67724229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.69954877
PAW double counting = 5143.26788528 -5174.41328136
entropy T*S EENTRO = -0.05639182
eigenvalues EBANDS = -1728.22703917
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.23501495 eV
energy without entropy = -147.17862313 energy(sigma->0) = -147.21621767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.3457338E+01 (-0.3602159E-01)
number of electron 63.0000499 magnetization
augmentation part 10.9177694 magnetization
Broyden mixing:
rms(total) = 0.18264E+02 rms(broyden)= 0.18264E+02
rms(prec ) = 0.21665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7613
2.3699 2.2790 1.9319 1.9319 1.9311 1.9311 1.1543 1.1543 1.0626 1.0626
0.8534 0.8534 0.7232 0.7232 0.7083 0.7083 0.6607 0.6607 0.5684 0.5684
0.5291 0.5291 0.2396 0.2451 0.3733 0.3420 0.3420 0.3233 0.3233 0.1817
0.2930 0.2930 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4274.31217464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.07353456
PAW double counting = 5136.00661902 -5164.44126835
entropy T*S EENTRO = -0.05639090
eigenvalues EBANDS = -1733.13417848
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.69235316 eV
energy without entropy = -150.63596226 energy(sigma->0) = -150.67355619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.7663333E+02 (-0.8678027E+00)
number of electron 63.0000552 magnetization
augmentation part 10.7792321 magnetization
Broyden mixing:
rms(total) = 0.22883E+02 rms(broyden)= 0.22883E+02
rms(prec ) = 0.25492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8078
3.2924 2.2490 2.2490 2.2464 1.9505 1.9505 1.1644 1.1644 1.0650 1.0650
0.8171 0.8171 0.8512 0.8512 0.7403 0.7403 0.7967 0.2396 0.2451 0.6188
0.6188 0.5283 0.5283 0.5602 0.5602 0.3733 0.3420 0.3420 0.1817 0.3234
0.3234 0.2930 0.2930 0.0741 0.0741 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4260.84352030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.23468671
PAW double counting = 5189.02977966 -5223.08393218
entropy T*S EENTRO = -0.05639347
eigenvalues EBANDS = -1661.51114922
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.05902317 eV
energy without entropy = -74.00262970 energy(sigma->0) = -74.04022535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.8399806E+03 (-0.5929454E+03)
number of electron 63.0000559 magnetization
augmentation part 10.4739416 magnetization
Broyden mixing:
rms(total) = 0.16672E+04 rms(broyden)= 0.16672E+04
rms(prec ) = 0.16672E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
3.2913 2.2458 2.2458 2.2465 1.9497 1.9497 1.1644 1.1644 1.0640 1.0640
0.8173 0.8173 0.8485 0.8485 0.7412 0.7412 0.7925 0.6196 0.6196 0.5608
0.5608 0.5284 0.5284 0.2396 0.2451 0.3733 0.3420 0.3420 0.2930 0.2930
0.1817 0.3234 0.3234 0.0741 0.0741 0.1006 0.0670 0.0023 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4248.21870064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.84240807
PAW double counting = 5108.50898274 -5143.58359557
entropy T*S EENTRO = -0.03514270
eigenvalues EBANDS = -2511.72505796
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -914.03960042 eV
energy without entropy = -914.00445772 energy(sigma->0) = -914.02788619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1093438E+04 (-0.5228349E+03)
number of electron 62.9999319 magnetization
augmentation part 7.5744126 magnetization
Broyden mixing:
rms(total) = 0.11941E+02 rms(broyden)= 0.11874E+02
rms(prec ) = 0.16423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
3.0263 2.4299 2.4299 2.2811 1.8906 1.8906 1.1652 1.1652 1.0544 1.0544
0.8313 0.8313 0.8860 0.8860 0.7182 0.7182 0.7555 0.6209 0.6209 0.5290
0.5290 0.5591 0.5591 0.2396 0.2451 0.3733 0.3420 0.3420 0.2930 0.2930
0.3236 0.3236 0.1817 0.0741 0.0741 0.0698 0.1006 0.0670 0.0001 0.1773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4284.39763471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.95066964
PAW double counting = 20249.99572450 -20296.74540656
entropy T*S EENTRO = -0.05361649
eigenvalues EBANDS = -1365.52257361
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.39866840 eV
energy without entropy = 179.45228489 energy(sigma->0) = 179.41654057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.5707418E+03 (-0.5810644E+02)
number of electron 62.9998969 magnetization
augmentation part 10.9708775 magnetization
Broyden mixing:
rms(total) = 0.18952E+02 rms(broyden)= 0.18943E+02
rms(prec ) = 0.23076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
2.9101 2.6788 2.6788 2.2899 1.8355 1.8355 1.1645 1.1645 1.0656 1.0656
0.8190 0.8190 0.8815 0.8815 0.7774 0.6737 0.6737 0.6196 0.6196 0.5648
0.5648 0.5291 0.5291 0.2396 0.2451 0.4590 0.4590 0.3733 0.3420 0.3420
0.2930 0.2930 0.1817 0.3234 0.3234 0.0741 0.0741 0.1066 0.1006 0.0670
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4247.06735042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.75287469
PAW double counting = 13742.63144026 -13749.09019024
entropy T*S EENTRO = -0.03166189
eigenvalues EBANDS = -2042.70973516
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.34311713 eV
energy without entropy = -391.31145524 energy(sigma->0) = -391.33256317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.1214554E+02 (-0.1828718E+02)
number of electron 63.0000404 magnetization
augmentation part 11.4317548 magnetization
Broyden mixing:
rms(total) = 0.21829E+02 rms(broyden)= 0.21828E+02
rms(prec ) = 0.25452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
2.8264 2.5433 2.5433 2.2965 1.8120 1.8120 1.1658 1.1658 1.0564 1.0564
0.8365 0.8365 0.8922 0.8922 0.5108 0.6857 0.6857 0.7845 0.2396 0.2451
0.6259 0.6259 0.5711 0.5711 0.5305 0.5305 0.4884 0.4884 0.3733 0.3420
0.3420 0.2930 0.2930 0.1817 0.3236 0.3236 0.0741 0.0741 0.1110 0.1006
0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4294.30782018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.39678773
PAW double counting = 10638.09245152 -10652.37778153
entropy T*S EENTRO = -0.05640659
eigenvalues EBANDS = -1996.40739667
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.48866010 eV
energy without entropy = -403.43225351 energy(sigma->0) = -403.46985790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1910771E+03 (-0.3948825E+01)
number of electron 63.0000397 magnetization
augmentation part 11.3344140 magnetization
Broyden mixing:
rms(total) = 0.28779E+02 rms(broyden)= 0.28779E+02
rms(prec ) = 0.31885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
2.7516 2.5051 2.5051 2.3007 1.8071 1.8071 1.1669 1.1669 1.0569 1.0569
0.8869 0.8432 0.8432 0.8928 0.8928 0.7818 0.6799 0.6799 0.6244 0.6244
0.5678 0.5678 0.5294 0.5294 0.5111 0.5111 0.2396 0.2451 0.3733 0.3420
0.3420 0.2930 0.2930 0.3235 0.3235 0.1817 0.1103 0.0741 0.0741 0.1006
0.0670 0.0001 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4377.34953193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.07600050
PAW double counting = 8848.70538607 -8873.19506585
entropy T*S EENTRO = -0.05439815
eigenvalues EBANDS = -2098.91960857
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -594.56571230 eV
energy without entropy = -594.51131415 energy(sigma->0) = -594.54757958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.2132714E+03 (-0.1931581E+01)
number of electron 63.0000459 magnetization
augmentation part 11.5729450 magnetization
Broyden mixing:
rms(total) = 0.36824E+02 rms(broyden)= 0.36824E+02
rms(prec ) = 0.39615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
2.7250 2.7250 2.4557 2.4557 2.2817 1.8928 1.8928 1.1683 1.1683 1.0972
1.0972 0.8528 0.8528 0.8760 0.8760 0.6986 0.6986 0.8072 0.8072 0.8005
0.2396 0.2451 0.6094 0.6094 0.5905 0.5905 0.5310 0.5310 0.5079 0.5079
0.3733 0.3420 0.3420 0.1817 0.2930 0.2930 0.3237 0.3237 0.0741 0.0741
0.1101 0.1006 0.0670 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4457.27944072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.69721739
PAW double counting = 7928.67713185 -7952.14872765
entropy T*S EENTRO = -0.04797135
eigenvalues EBANDS = -2241.90678606
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -807.83707091 eV
energy without entropy = -807.78909956 energy(sigma->0) = -807.82108046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.1998354E+03 (-0.1568789E+02)
number of electron 63.0000430 magnetization
augmentation part 11.9270462 magnetization
Broyden mixing:
rms(total) = 0.54587E+02 rms(broyden)= 0.54587E+02
rms(prec ) = 0.56580E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7603
1.9721 1.9721 2.0587 2.0587 1.0295 1.0295 1.0617 1.0617 1.3652 1.3652
1.1652 1.1652 1.0923 1.0923 0.9408 0.9408 0.8176 0.8176 0.6939 0.6939
0.6806 0.6806 0.6419 0.6419 0.1779 0.4472 0.4472 0.4224 0.4224 0.2200
0.2200 0.2864 0.2776 0.0001 0.0058 0.1501 0.0373 0.0928 0.0928 0.0730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4521.67671699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.85450271
PAW double counting = 7188.65341842 -7215.31563807
entropy T*S EENTRO = -0.03465265
eigenvalues EBANDS = -2376.32493842
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1007.67251936 eV
energy without entropy = -1007.63786671 energy(sigma->0) = -1007.66096848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4572549E+03 (-0.3327291E+02)
number of electron 63.0000579 magnetization
augmentation part 11.7236442 magnetization
Broyden mixing:
rms(total) = 0.25096E+02 rms(broyden)= 0.25096E+02
rms(prec ) = 0.28594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7935
2.3949 2.3949 1.8901 2.0437 2.0437 1.1117 1.1117 1.3301 1.3301 1.3798
1.3798 1.1263 1.1263 0.8807 0.8807 0.8589 0.8589 0.4608 0.6966 0.6966
0.3940 0.3940 0.7072 0.7072 0.6941 0.5939 0.5939 0.4036 0.3513 0.3513
0.3047 0.0498 0.2609 0.1442 0.1442 0.0001 0.1355 0.1033 0.1033 0.0411
0.0593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4378.28356339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.76018783
PAW double counting = 8725.48480004 -8739.10834138
entropy T*S EENTRO = -0.05490841
eigenvalues EBANDS = -2069.38732007
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -550.41763974 eV
energy without entropy = -550.36273134 energy(sigma->0) = -550.39933694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3048138E+03 (-0.9505546E+01)
number of electron 63.0000502 magnetization
augmentation part 11.5070449 magnetization
Broyden mixing:
rms(total) = 0.16188E+02 rms(broyden)= 0.16188E+02
rms(prec ) = 0.20154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.8678 2.4384 2.4384 2.0591 2.0591 1.0707 1.0707 1.4329 1.4329 1.4292
1.4292 0.8930 0.8930 1.1227 1.1227 0.8448 0.8448 0.3741 0.4160 0.4160
0.6618 0.6618 0.6931 0.6415 0.6415 0.6588 0.6588 0.5757 0.3636 0.3636
0.3264 0.3264 0.1661 0.1661 0.0255 0.2177 0.0001 0.0391 0.1479 0.1022
0.1022 0.0681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4279.96952531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.67400132
PAW double counting = 8378.93978882 -8397.96728407
entropy T*S EENTRO = -0.05486916
eigenvalues EBANDS = -1841.39749189
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.60387466 eV
energy without entropy = -245.54900549 energy(sigma->0) = -245.58558493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.4705544E+03 (-0.2305934E+02)
number of electron 63.0000677 magnetization
augmentation part 10.4017430 magnetization
Broyden mixing:
rms(total) = 0.10361E+02 rms(broyden)= 0.10356E+02
rms(prec ) = 0.12714E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8087
2.9074 2.4173 2.4173 1.9612 1.9612 1.2571 1.2571 1.5102 1.5102 1.3796
1.3796 1.1294 1.1294 0.8286 0.8286 0.8533 0.8533 0.4409 0.4835 0.4835
0.6581 0.6581 0.7053 0.6504 0.6504 0.6446 0.6446 0.4810 0.4271 0.3539
0.3539 0.2274 0.2274 0.3074 0.0686 0.2402 0.1662 0.0973 0.0973 0.0001
0.0216 0.0335 0.0728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4199.73513484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.92368188
PAW double counting = 9277.35216169 -9307.47364350
entropy T*S EENTRO = -0.01081133
eigenvalues EBANDS = -1420.27727583
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.95048371 eV
energy without entropy = 224.96129504 energy(sigma->0) = 224.95408749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.1168349E+03 (-0.4160498E+02)
number of electron 63.0000558 magnetization
augmentation part 10.1983966 magnetization
Broyden mixing:
rms(total) = 0.84887E+01 rms(broyden)= 0.84867E+01
rms(prec ) = 0.10809E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
3.1347 2.7468 2.7468 1.9846 1.8012 1.1720 1.1720 1.4995 1.4995 1.3947
1.3947 1.0758 1.0758 0.8546 0.8546 0.6988 0.6988 0.7255 0.7255 0.3089
0.6430 0.6430 0.7266 0.6418 0.6418 0.6456 0.6456 0.3093 0.3093 0.3536
0.3536 0.3806 0.0727 0.3124 0.2164 0.2164 0.0001 0.1164 0.1164 0.0409
0.1081 0.1081 0.0674 0.5320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4190.50620262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.14898142
PAW double counting = 9272.59655760 -9252.02020815
entropy T*S EENTRO = -0.01812562
eigenvalues EBANDS = -1357.58712935
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 341.78537890 eV
energy without entropy = 341.80350452 energy(sigma->0) = 341.79142077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2122653E+02 (-0.1114620E+01)
number of electron 63.0000423 magnetization
augmentation part 10.3590172 magnetization
Broyden mixing:
rms(total) = 0.68920E+01 rms(broyden)= 0.68913E+01
rms(prec ) = 0.85552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
2.2728 2.2728 1.3654 2.0025 1.3138 1.3138 1.3219 1.3219 1.5837 1.4525
1.1485 1.1485 0.7032 0.7032 0.8413 0.8413 0.7293 0.7293 0.4492 0.4492
0.2521 0.2521 0.5251 0.5251 0.6177 0.6177 0.5553 0.3732 0.3732 0.3087
0.2934 0.2934 0.1202 0.1202 0.0001 0.0352 0.0352 0.1245 0.0721 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4199.14557542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.42506976
PAW double counting = 9337.66017748 -9368.55876512
entropy T*S EENTRO = 0.00588272
eigenvalues EBANDS = -1315.99944364
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.55885141 eV
energy without entropy = 320.55296870 energy(sigma->0) = 320.55689051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.9172294E+02 (-0.8881419E+02)
number of electron 62.9997907 magnetization
augmentation part 9.9362978 magnetization
Broyden mixing:
rms(total) = 0.17227E+03 rms(broyden)= 0.17227E+03
rms(prec ) = 0.17236E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7329
1.7519 2.2206 2.2206 1.9690 1.3556 1.3556 1.6891 1.2825 1.2825 1.3522
0.7936 0.7936 0.9148 0.9148 0.9462 0.9462 0.7391 0.7391 0.5179 0.5179
0.5980 0.5980 0.6484 0.6484 0.2486 0.2486 0.4125 0.3777 0.3777 0.3020
0.3020 0.2411 0.2411 0.0697 0.0697 0.0001 0.0293 0.0293 0.0837 0.0837
0.1354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4369.28438220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.06641151
PAW double counting = 9926.64156803 -9984.36373161
entropy T*S EENTRO = -0.04031111
eigenvalues EBANDS = -1208.35514478
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 228.83591547 eV
energy without entropy = 228.87622658 energy(sigma->0) = 228.84935250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1167238E+03 (-0.8368534E+02)
number of electron 63.0001022 magnetization
augmentation part 9.1541772 magnetization
Broyden mixing:
rms(total) = 0.61499E+01 rms(broyden)= 0.61472E+01
rms(prec ) = 0.88121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7247
1.7937 2.1549 2.1549 1.9689 1.4526 1.4526 1.6672 1.2832 1.2832 1.1797
0.7719 0.7719 0.8876 0.8876 1.0071 1.0071 0.3470 0.7901 0.7901 0.6909
0.6909 0.6417 0.6417 0.4700 0.4700 0.5206 0.3812 0.3812 0.3000 0.3000
0.2440 0.2440 0.1741 0.1741 0.0351 0.0351 0.0001 0.0377 0.0377 0.0900
0.0900 0.1345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4317.28806213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.75326313
PAW double counting = 10350.39813261 -10403.42573750
entropy T*S EENTRO = -0.01979378
eigenvalues EBANDS = -1147.02955713
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 345.55975083 eV
energy without entropy = 345.57954461 energy(sigma->0) = 345.56634876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) : 0.1466486E+03 (-0.1829129E+04)
number of electron 63.0000173 magnetization
augmentation part 9.3878754 magnetization
Broyden mixing:
rms(total) = 0.18055E+02 rms(broyden)= 0.18054E+02
rms(prec ) = 0.18797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7292
2.2191 2.1029 2.1029 1.4796 1.4796 1.7389 1.7389 1.3031 1.3031 1.1812
0.7809 0.7809 0.9081 0.9081 1.0098 1.0098 0.7691 0.7691 0.7737 0.7737
0.2249 0.2249 0.6387 0.6387 0.4811 0.4811 0.5296 0.3106 0.3106 0.3712
0.3712 0.2764 0.2764 0.2804 0.2804 0.0701 0.0701 0.0001 0.0233 0.0233
0.1031 0.1031 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4312.23205674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.13283894
PAW double counting = 9858.79629527 -9810.57959524
entropy T*S EENTRO = 0.00414286
eigenvalues EBANDS = -1107.08475926
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.20837147 eV
energy without entropy = 492.20422860 energy(sigma->0) = 492.20699051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1841583E+03 (-0.2961112E+02)
number of electron 63.0000572 magnetization
augmentation part 9.4950074 magnetization
Broyden mixing:
rms(total) = 0.67236E+01 rms(broyden)= 0.67221E+01
rms(prec ) = 0.94051E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7459
2.0743 2.1321 2.1321 1.7051 1.7051 1.5987 1.5987 1.4393 1.4393 0.6666
1.1940 0.9616 0.9616 0.7155 0.7155 1.0158 1.0158 0.7883 0.7883 0.7441
0.7441 0.7225 0.7225 0.6384 0.6384 0.3405 0.3405 0.4292 0.3925 0.3925
0.3188 0.3188 0.2972 0.2972 0.2010 0.2010 0.0612 0.1329 0.0854 0.0854
0.0319 0.0319 0.0061 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4285.85872615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.99103289
PAW double counting = 9687.98856636 -9739.62808787
entropy T*S EENTRO = -0.01503477
eigenvalues EBANDS = -1216.59916764
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.05008845 eV
energy without entropy = 308.06512322 energy(sigma->0) = 308.05510004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5851755E+02 (-0.8193120E+01)
number of electron 63.0000797 magnetization
augmentation part 9.8030584 magnetization
Broyden mixing:
rms(total) = 0.43201E+01 rms(broyden)= 0.43137E+01
rms(prec ) = 0.62142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7551
2.5447 2.2745 2.2745 2.1225 2.1225 1.2825 1.2825 1.2070 1.2070 0.8202
0.8202 1.1571 1.1571 1.0809 0.5622 0.5622 0.6323 0.6323 0.6883 0.6883
0.6010 0.6010 0.5262 0.3881 0.3881 0.3909 0.3909 0.3850 0.1152 0.1152
0.2651 0.2651 0.0154 0.0154 0.0001 0.1357 0.1357 0.1462 0.1126 0.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4281.91909334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78950193
PAW double counting = 9236.02094670 -9284.04709473
entropy T*S EENTRO = -0.04381985
eigenvalues EBANDS = -1165.40431285
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.56763349 eV
energy without entropy = 366.61145334 energy(sigma->0) = 366.58224011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.2432038E+02 (-0.1830557E+02)
number of electron 63.0001909 magnetization
augmentation part 10.2027373 magnetization
Broyden mixing:
rms(total) = 0.55340E+01 rms(broyden)= 0.55321E+01
rms(prec ) = 0.66827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7607
2.5833 2.4442 2.4442 2.1087 2.1087 1.4636 1.4636 1.0725 1.0725 1.1118
1.1118 1.0247 0.7064 0.7064 0.6308 0.6308 0.6623 0.6623 0.7542 0.7542
0.6373 0.6373 0.4587 0.4470 0.4470 0.4339 0.4339 0.3615 0.3615 0.2744
0.2475 0.2475 0.0936 0.0936 0.0433 0.1388 0.1388 0.0001 0.0439 0.0439
0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4255.08760115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.76892539
PAW double counting = 10095.62758014 -10144.23053228
entropy T*S EENTRO = -0.00270984
eigenvalues EBANDS = -1214.99991836
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.24724954 eV
energy without entropy = 342.24995938 energy(sigma->0) = 342.24815282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) : 0.1295186E+02 (-0.2806818E+01)
number of electron 63.0001043 magnetization
augmentation part 10.5863091 magnetization
Broyden mixing:
rms(total) = 0.35808E+01 rms(broyden)= 0.35730E+01
rms(prec ) = 0.46544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
2.4412 2.4412 2.4838 2.1081 2.1081 1.6362 1.6362 1.2253 1.2253 1.0849
1.0849 1.0435 0.7322 0.7322 0.5534 0.5534 0.7086 0.7086 0.7137 0.7137
0.6376 0.6376 0.5100 0.5100 0.4689 0.4689 0.3755 0.3755 0.2913 0.2913
0.2747 0.2747 0.0955 0.0955 0.2303 0.0397 0.1256 0.1256 0.0001 0.0424
0.0424 0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4243.17077483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.81283876
PAW double counting = 9997.19384824 -10045.60165531
entropy T*S EENTRO = -0.04664398
eigenvalues EBANDS = -1214.16000856
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 355.19910994 eV
energy without entropy = 355.24575393 energy(sigma->0) = 355.21465794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.7620224E+01 (-0.8169057E+00)
number of electron 63.0000534 magnetization
augmentation part 10.5700098 magnetization
Broyden mixing:
rms(total) = 0.32031E+01 rms(broyden)= 0.32028E+01
rms(prec ) = 0.42792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7790
2.7525 2.3576 2.3576 2.1360 2.1360 1.6074 1.6074 1.1442 1.1442 1.1546
1.1546 1.0415 1.0415 1.0707 0.7040 0.7040 0.5412 0.5412 0.8062 0.6222
0.6222 0.6343 0.6343 0.5908 0.5908 0.4280 0.4280 0.4554 0.4554 0.2976
0.2976 0.0923 0.0923 0.0420 0.3192 0.2236 0.2236 0.1412 0.1412 0.0001
0.0415 0.0415 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4267.03712515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52107955
PAW double counting = 9970.92870099 -10020.87045527
entropy T*S EENTRO = -0.03946055
eigenvalues EBANDS = -1181.85491081
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.81933439 eV
energy without entropy = 362.85879495 energy(sigma->0) = 362.83248791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) :-0.6498750E+02 (-0.6104363E+01)
number of electron 63.0000293 magnetization
augmentation part 9.8397802 magnetization
Broyden mixing:
rms(total) = 0.18834E+02 rms(broyden)= 0.18830E+02
rms(prec ) = 0.19582E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
2.6484 2.3305 2.3305 2.1614 2.1614 1.5270 1.5270 1.2103 1.2103 1.1266
1.0763 1.0763 0.9490 0.9490 0.9321 0.9321 0.5434 0.5434 0.6705 0.6705
0.7092 0.6324 0.6324 0.4604 0.4604 0.5168 0.5168 0.4659 0.4659 0.3503
0.3276 0.3276 0.2573 0.2573 0.1060 0.1060 0.0360 0.1563 0.1563 0.0001
0.0332 0.1013 0.1013 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4299.40616757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.91814581
PAW double counting = 9904.42002112 -9957.82235057
entropy T*S EENTRO = -0.05344833
eigenvalues EBANDS = -1212.39587627
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.83182982 eV
energy without entropy = 297.88527815 energy(sigma->0) = 297.84964593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 640
total energy-change (2. order) : 0.6799496E+02 (-0.3381740E+02)
number of electron 63.0000285 magnetization
augmentation part 10.4336504 magnetization
Broyden mixing:
rms(total) = 0.29374E+01 rms(broyden)= 0.29215E+01
rms(prec ) = 0.39714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7593
2.3992 2.3992 2.1383 2.1383 2.0507 1.4296 1.4296 1.1817 1.1817 0.7836
0.7836 0.8131 0.8131 0.9623 0.9623 0.4544 0.4544 0.8586 0.5871 0.5871
0.7253 0.7253 0.6762 0.5163 0.5163 0.4992 0.3857 0.2828 0.2828 0.1135
0.0820 0.0820 0.2762 0.2762 0.2479 0.0000 0.0106 0.0489 0.1090 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4299.37636905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.27942173
PAW double counting = 10120.01225654 -10171.55584554
entropy T*S EENTRO = -0.03124053
eigenvalues EBANDS = -1146.67294147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.82678731 eV
energy without entropy = 365.85802784 energy(sigma->0) = 365.83720082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 688
total energy-change (2. order) : 0.7085688E+00 (-0.1419231E+01)
number of electron 63.0000594 magnetization
augmentation part 9.9729303 magnetization
Broyden mixing:
rms(total) = 0.36529E+01 rms(broyden)= 0.36484E+01
rms(prec ) = 0.48918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7655
2.3320 2.3320 2.1456 2.1456 2.0052 1.4039 1.4039 1.1943 1.1943 1.0952
1.0952 0.8901 0.8901 1.0073 1.0073 0.4302 0.4302 0.9084 0.9084 0.6204
0.6204 0.6785 0.6785 0.1302 0.1302 0.4706 0.4706 0.4765 0.2508 0.2508
0.3499 0.3499 0.2474 0.2474 0.3045 0.0163 0.0001 0.0117 0.0455 0.0977
0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4295.08322624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.96089202
PAW double counting = 10429.53263136 -10481.19486105
entropy T*S EENTRO = -0.03784849
eigenvalues EBANDS = -1149.81373717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.53535607 eV
energy without entropy = 366.57320456 energy(sigma->0) = 366.54797223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 712
total energy-change (2. order) : 0.5253843E+00 (-0.3359425E+00)
number of electron 63.0000448 magnetization
augmentation part 10.3515985 magnetization
Broyden mixing:
rms(total) = 0.29694E+01 rms(broyden)= 0.29667E+01
rms(prec ) = 0.39784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
2.3598 2.3598 2.1773 2.1773 2.0071 1.1750 1.1750 0.9718 0.9718 1.1845
1.1845 1.2190 1.2190 1.2254 1.0117 1.0117 0.5248 0.5248 0.3480 0.8541
0.8541 0.6128 0.6128 0.6257 0.6257 0.3477 0.3477 0.5512 0.4279 0.4279
0.3177 0.3177 0.2196 0.0001 0.0803 0.0803 0.1352 0.1352 0.0347 0.0492
0.1087 0.1087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4296.72686776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.17940598
PAW double counting = 10547.57138011 -10599.04132334
entropy T*S EENTRO = -0.08055663
eigenvalues EBANDS = -1148.01280363
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.06074036 eV
energy without entropy = 367.14129699 energy(sigma->0) = 367.08759257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.8603459E+00 (-0.1092860E+00)
number of electron 63.0000403 magnetization
augmentation part 10.2823311 magnetization
Broyden mixing:
rms(total) = 0.28616E+01 rms(broyden)= 0.28614E+01
rms(prec ) = 0.38873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
2.4267 2.3035 2.0683 2.0683 2.1285 1.4009 1.4009 1.3696 1.3696 0.9651
0.9651 1.2861 1.1801 1.1801 0.3835 0.5483 0.5483 1.0095 1.0095 0.8217
0.8217 0.8282 0.5813 0.5813 0.6610 0.6610 0.4747 0.4747 0.4831 0.3290
0.3290 0.3381 0.2747 0.0734 0.0734 0.0001 0.1927 0.1927 0.1300 0.1300
0.0316 0.0631 0.0908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4300.25721080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.19792627
PAW double counting = 10437.62465300 -10489.07645743
entropy T*S EENTRO = -0.07761236
eigenvalues EBANDS = -1145.38240989
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.20039442 eV
energy without entropy = 366.27800678 energy(sigma->0) = 366.22626521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1803477E+01 (-0.3627525E+00)
number of electron 63.0000450 magnetization
augmentation part 10.3172117 magnetization
Broyden mixing:
rms(total) = 0.28241E+01 rms(broyden)= 0.28238E+01
rms(prec ) = 0.38939E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7989
2.4104 2.2974 2.0382 2.0382 2.0879 1.6660 1.6660 1.3763 1.3763 0.9164
0.9164 1.2409 1.2409 0.9273 0.9273 1.0793 1.0035 1.0035 0.3528 0.4242
0.4242 0.8140 0.7155 0.7155 0.6572 0.6572 0.5704 0.5704 0.5060 0.3545
0.3545 0.3714 0.2388 0.1952 0.1952 0.2196 0.2196 0.0001 0.0601 0.0601
0.0244 0.0312 0.0909 0.1169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4317.03174914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.49712309
PAW double counting = 10411.32106459 -10462.57625626
entropy T*S EENTRO = -0.02239100
eigenvalues EBANDS = -1130.96237912
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.39691780 eV
energy without entropy = 364.41930880 energy(sigma->0) = 364.40438147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.7078132E+00 (-0.1628372E+00)
number of electron 63.0000455 magnetization
augmentation part 10.3889871 magnetization
Broyden mixing:
rms(total) = 0.27878E+01 rms(broyden)= 0.27876E+01
rms(prec ) = 0.38627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8301
2.1406 2.1406 2.2993 2.2993 2.2209 1.5375 1.5375 1.7571 1.1998 1.1998
1.3187 1.3187 1.3732 0.8171 0.8171 0.8513 0.8513 0.4225 0.4225 0.8377
0.7078 0.7078 0.6971 0.5911 0.5911 0.3664 0.3664 0.4106 0.1823 0.1823
0.0549 0.2654 0.1532 0.1532 0.0002 0.0058 0.0389 0.0684 0.1339 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4317.50867228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.31303271
PAW double counting = 10418.86870151 -10470.17970551
entropy T*S EENTRO = -0.06327203
eigenvalues EBANDS = -1130.91248540
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.68910463 eV
energy without entropy = 363.75237666 energy(sigma->0) = 363.71019530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2946402E+01 (-0.3843158E+00)
number of electron 63.0000336 magnetization
augmentation part 10.0746435 magnetization
Broyden mixing:
rms(total) = 0.32118E+01 rms(broyden)= 0.32071E+01
rms(prec ) = 0.45303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8165
2.4390 2.2892 2.1286 2.1286 2.1515 1.5494 1.5494 1.7518 1.1394 1.1394
1.3101 1.3101 1.3576 0.9734 0.9734 0.8420 0.8420 0.8257 0.7396 0.7396
0.7010 0.5905 0.5905 0.3353 0.3353 0.2844 0.2844 0.4094 0.3178 0.1194
0.1194 0.2560 0.2560 0.1466 0.1466 0.1642 0.1355 0.0671 0.0329 0.0024
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4326.69147633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.52909445
PAW double counting = 10665.03197447 -10716.67083366
entropy T*S EENTRO = -0.06568932
eigenvalues EBANDS = -1124.56187296
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.74270228 eV
energy without entropy = 360.80839160 energy(sigma->0) = 360.76459872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.3031474E+00 (-0.2788033E-01)
number of electron 63.0000331 magnetization
augmentation part 10.0885265 magnetization
Broyden mixing:
rms(total) = 0.32463E+01 rms(broyden)= 0.32460E+01
rms(prec ) = 0.46454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
2.4214 2.3003 2.1141 2.1141 2.1494 1.5125 1.5125 1.6948 1.1423 1.1423
1.3189 1.3189 1.3703 0.9701 0.9701 0.5310 0.5310 0.8204 0.8204 0.8392
0.7493 0.7493 0.6267 0.6267 0.6779 0.5127 0.3845 0.3845 0.2621 0.2621
0.2326 0.2326 0.0957 0.1557 0.1557 0.0002 0.0063 0.0347 0.0603 0.1624
0.1624 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4324.72482391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.55016201
PAW double counting = 10630.59087774 -10682.02184006
entropy T*S EENTRO = -0.03774125
eigenvalues EBANDS = -1126.48229051
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 361.04584964 eV
energy without entropy = 361.08359089 energy(sigma->0) = 361.05843006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.3625950E+00 (-0.9263941E-02)
number of electron 63.0000320 magnetization
augmentation part 10.0772950 magnetization
Broyden mixing:
rms(total) = 0.32707E+01 rms(broyden)= 0.32706E+01
rms(prec ) = 0.46556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8194
2.4115 2.2942 2.1755 2.1755 2.1349 1.4880 1.4880 1.6968 1.3879 1.3879
1.1192 1.1192 1.3716 0.6450 0.6450 0.9109 0.9109 0.8748 0.8748 0.8391
0.8391 0.8233 0.5992 0.5992 0.6889 0.3315 0.3315 0.4729 0.4729 0.4125
0.2186 0.2186 0.3374 0.0476 0.1728 0.1728 0.0002 0.0085 0.0585 0.0585
0.1238 0.1238 0.1715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4325.91309334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.63707007
PAW double counting = 10685.89641957 -10737.46130596
entropy T*S EENTRO = -0.03293227
eigenvalues EBANDS = -1125.61440900
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.68325469 eV
energy without entropy = 360.71618697 energy(sigma->0) = 360.69423212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1701664E+00 (-0.4131079E-01)
number of electron 63.0000309 magnetization
augmentation part 10.0080981 magnetization
Broyden mixing:
rms(total) = 0.32747E+01 rms(broyden)= 0.32747E+01
rms(prec ) = 0.45911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
1.7704 1.7704 2.4328 2.2924 2.1084 2.1084 2.1114 1.5534 1.5534 1.4167
1.4167 1.0395 1.0395 0.7587 0.7587 0.9081 0.9081 0.4206 0.4206 0.8608
0.8608 0.8550 0.8550 0.8332 0.7005 0.7005 0.7083 0.4778 0.4778 0.4726
0.4501 0.2353 0.2353 0.3018 0.0539 0.1787 0.1787 0.0002 0.0085 0.0530
0.0530 0.1481 0.1123 0.1123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4334.86578004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.78105254
PAW double counting = 11097.20155477 -11148.98181264
entropy T*S EENTRO = 0.00276142
eigenvalues EBANDS = -1116.45586055
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.85342113 eV
energy without entropy = 360.85065971 energy(sigma->0) = 360.85250066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2621702E+01 (-0.3537961E-01)
number of electron 63.0000343 magnetization
augmentation part 10.0757296 magnetization
Broyden mixing:
rms(total) = 0.30985E+01 rms(broyden)= 0.30982E+01
rms(prec ) = 0.41835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
2.2764 2.2764 2.0125 2.0125 1.9993 1.6774 1.6774 1.5905 1.3738 1.3738
1.0691 1.0691 1.2848 0.3872 0.3872 0.7302 0.7302 0.8584 0.8584 0.6569
0.6569 0.7409 0.6659 0.6659 0.3970 0.3970 0.4495 0.4495 0.3017 0.3017
0.2029 0.2029 0.2032 0.0181 0.0001 0.0184 0.0972 0.0972 0.1114 0.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4336.33278742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.58118888
PAW double counting = 11493.69105069 -11545.71398066
entropy T*S EENTRO = -0.11043677
eigenvalues EBANDS = -1111.81141744
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.47512291 eV
energy without entropy = 363.58555968 energy(sigma->0) = 363.51193517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.2911192E+01 (-0.9984780E+00)
number of electron 63.0000268 magnetization
augmentation part 9.1974045 magnetization
Broyden mixing:
rms(total) = 0.41987E+01 rms(broyden)= 0.41969E+01
rms(prec ) = 0.57385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8123
2.2764 2.2764 2.0443 2.0443 2.0005 1.6806 1.6806 1.5217 1.3932 1.3932
1.1202 1.1202 1.2820 0.7423 0.7423 0.5065 0.5065 0.8032 0.8032 0.8555
0.8555 0.6715 0.6715 0.7135 0.6216 0.4525 0.4525 0.3689 0.3689 0.2181
0.2181 0.2496 0.1674 0.1674 0.0012 0.0011 0.0101 0.0662 0.0662 0.0853
0.0853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4376.33916535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.72930630
PAW double counting = 14685.68277109 -14739.27546635
entropy T*S EENTRO = -0.08534478
eigenvalues EBANDS = -1074.31967539
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.56393115 eV
energy without entropy = 360.64927593 energy(sigma->0) = 360.59237941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.2570819E+01 (-0.1388708E+00)
number of electron 63.0000333 magnetization
augmentation part 9.5057742 magnetization
Broyden mixing:
rms(total) = 0.38986E+01 rms(broyden)= 0.38982E+01
rms(prec ) = 0.52059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
2.3367 2.3367 1.7810 1.7810 2.0220 2.0220 2.0010 1.1923 1.1923 1.4633
1.3857 1.3857 0.9937 0.9937 0.7375 0.7375 0.8349 0.8349 0.4972 0.4972
0.7873 0.7873 0.6565 0.6565 0.5369 0.5369 0.4328 0.4328 0.2953 0.2953
0.2080 0.2080 0.2383 0.1728 0.1728 0.0089 0.0001 0.0330 0.0330 0.0742
0.0742 0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4371.62527957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.65808473
PAW double counting = 14629.67098418 -14683.04002972
entropy T*S EENTRO = 0.01130478
eigenvalues EBANDS = -1076.71182022
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.13474982 eV
energy without entropy = 363.12344503 energy(sigma->0) = 363.13098156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3073432E+00 (-0.2694142E-01)
number of electron 63.0000314 magnetization
augmentation part 9.3802132 magnetization
Broyden mixing:
rms(total) = 0.39577E+01 rms(broyden)= 0.39577E+01
rms(prec ) = 0.52982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7948
2.3383 2.3383 2.0595 1.9826 1.9826 1.7867 1.7867 1.2182 1.2182 1.4628
1.3021 1.3021 1.0718 1.0718 0.6067 0.6067 0.7882 0.7882 0.6747 0.6747
0.7433 0.7433 0.6862 0.6862 0.3576 0.3576 0.4701 0.4701 0.4714 0.3799
0.3799 0.2020 0.2020 0.2018 0.2018 0.2235 0.0164 0.0001 0.0302 0.0302
0.0635 0.0635 0.1341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4374.54396770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.81720276
PAW double counting = 14697.68218950 -14751.19060958
entropy T*S EENTRO = 0.01800241
eigenvalues EBANDS = -1073.51222998
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.44209305 eV
energy without entropy = 363.42409063 energy(sigma->0) = 363.43609224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1089802E+01 (-0.5838277E-01)
number of electron 63.0000294 magnetization
augmentation part 9.3964833 magnetization
Broyden mixing:
rms(total) = 0.40156E+01 rms(broyden)= 0.40155E+01
rms(prec ) = 0.53182E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
2.3113 2.3113 1.7850 1.7850 1.9672 1.9672 1.9672 1.3974 1.3974 1.4688
0.9807 0.9807 1.2752 1.2752 1.1461 1.1461 0.7664 0.7664 0.6011 0.6011
0.7497 0.7497 0.6584 0.6584 0.4113 0.4113 0.4883 0.4631 0.4631 0.0937
0.2042 0.2042 0.3114 0.3114 0.2653 0.2653 0.1776 0.1776 0.0678 0.0678
0.0001 0.0348 0.0348 0.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4375.99673702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.79258525
PAW double counting = 14704.87184733 -14758.81406767
entropy T*S EENTRO = -0.03488783
eigenvalues EBANDS = -1072.63795507
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 362.35229061 eV
energy without entropy = 362.38717845 energy(sigma->0) = 362.36391989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.4088291E+01 (-0.8535816E-01)
number of electron 63.0000297 magnetization
augmentation part 9.4917668 magnetization
Broyden mixing:
rms(total) = 0.38649E+01 rms(broyden)= 0.38648E+01
rms(prec ) = 0.51573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
2.4340 2.2584 1.4661 1.4661 2.0152 1.9572 1.8247 1.8247 1.4920 1.4492
1.2000 1.2000 1.1183 1.1183 0.7720 0.7720 0.6993 0.6993 0.6481 0.6481
0.5307 0.5307 0.4051 0.4051 0.4756 0.4756 0.4234 0.4234 0.2986 0.2986
0.1679 0.1679 0.2306 0.1519 0.0689 0.0541 0.0541 0.0115 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4371.35038418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.44751481
PAW double counting = 14604.43355772 -14657.99819815
entropy T*S EENTRO = 0.05135527
eigenvalues EBANDS = -1073.31476984
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.44058126 eV
energy without entropy = 366.38922599 energy(sigma->0) = 366.42346283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.6936711E+01 (-0.8667392E+00)
number of electron 63.0000551 magnetization
augmentation part 10.0761173 magnetization
Broyden mixing:
rms(total) = 0.33171E+01 rms(broyden)= 0.33132E+01
rms(prec ) = 0.39629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8005
2.5974 2.3369 2.0119 2.0119 1.4589 1.4589 1.7814 1.7814 1.5314 1.3786
1.2285 1.2285 1.2535 0.7363 0.7363 0.8637 0.8637 0.8357 0.3809 0.3809
0.6680 0.6680 0.5380 0.5380 0.5281 0.4831 0.4831 0.3168 0.3168 0.3835
0.1314 0.1314 0.2820 0.1548 0.1548 0.0312 0.0790 0.0370 0.0370 0.0012
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4347.04104127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84461310
PAW double counting = 14071.89401727 -14125.05009061
entropy T*S EENTRO = -0.15238366
eigenvalues EBANDS = -1089.28932833
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.37729213 eV
energy without entropy = 373.52967580 energy(sigma->0) = 373.42808669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1469344E-01 (-0.5058243E-01)
number of electron 63.0000368 magnetization
augmentation part 10.1127849 magnetization
Broyden mixing:
rms(total) = 0.32862E+01 rms(broyden)= 0.32859E+01
rms(prec ) = 0.39441E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
2.6220 2.3457 1.4798 1.4798 2.0215 2.0215 1.8169 1.8169 1.2627 1.2627
1.3643 1.3643 1.3544 0.9170 0.8384 0.8384 0.7212 0.7212 0.6612 0.6612
0.3644 0.3644 0.5385 0.5385 0.5326 0.5043 0.5043 0.3866 0.3175 0.3175
0.2657 0.1330 0.1330 0.1734 0.1734 0.0990 0.0558 0.0426 0.0426 0.0002
0.0073 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4346.80748502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.66866076
PAW double counting = 14063.18037529 -14116.22224475
entropy T*S EENTRO = -0.15009379
eigenvalues EBANDS = -1089.44873255
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.39198557 eV
energy without entropy = 373.54207936 energy(sigma->0) = 373.44201684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4666132E+00 (-0.4033489E-01)
number of electron 63.0000367 magnetization
augmentation part 10.0845114 magnetization
Broyden mixing:
rms(total) = 0.33316E+01 rms(broyden)= 0.33316E+01
rms(prec ) = 0.39879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
2.6127 2.3455 1.5734 1.5734 2.0351 2.0351 1.8200 1.8200 1.6461 1.2680
1.2680 1.2232 1.2232 1.1104 0.5049 0.5049 0.8125 0.8125 0.6860 0.6860
0.6058 0.6058 0.5582 0.5582 0.5010 0.5010 0.5040 0.5040 0.2461 0.2461
0.4815 0.3795 0.2631 0.2631 0.1207 0.1207 0.1056 0.0391 0.0391 0.0560
0.0473 0.0002 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4340.65848945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.20563500
PAW double counting = 14061.94517646 -14114.60854661
entropy T*S EENTRO = -0.15027477
eigenvalues EBANDS = -1095.04640747
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.85859879 eV
energy without entropy = 374.00887356 energy(sigma->0) = 373.90869038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8973479E+00 (-0.1075003E+00)
number of electron 63.0000383 magnetization
augmentation part 10.2747690 magnetization
Broyden mixing:
rms(total) = 0.33651E+01 rms(broyden)= 0.33639E+01
rms(prec ) = 0.40733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
2.6578 2.3502 1.5709 1.5709 1.8688 1.8688 2.0324 1.8435 1.8435 1.2907
1.2907 1.3425 1.3425 0.9014 0.9014 0.7258 0.7258 0.8938 0.8938 0.8794
0.6664 0.6664 0.5291 0.5291 0.5846 0.5846 0.2674 0.2674 0.3788 0.3788
0.4456 0.3320 0.3320 0.2930 0.2317 0.0894 0.0894 0.1105 0.1105 0.0583
0.0583 0.0069 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4334.19451456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81397600
PAW double counting = 14016.26010626 -14068.60507739
entropy T*S EENTRO = -0.07351635
eigenvalues EBANDS = -1100.61653290
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.75594670 eV
energy without entropy = 374.82946304 energy(sigma->0) = 374.78045215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1636166E+00 (-0.5194676E-02)
number of electron 63.0000387 magnetization
augmentation part 10.2367884 magnetization
Broyden mixing:
rms(total) = 0.33364E+01 rms(broyden)= 0.33364E+01
rms(prec ) = 0.39882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7703
2.4685 2.3777 2.1197 1.9477 1.9477 1.8565 1.8565 1.3103 1.2345 1.2345
1.0453 1.0453 0.8657 0.8657 0.8408 0.8408 0.7285 0.5769 0.5769 0.5678
0.5678 0.5138 0.5138 0.3691 0.3691 0.4200 0.3593 0.3593 0.0742 0.1970
0.1694 0.1694 0.0999 0.0999 0.1154 0.0318 0.0435 0.0237 0.0019 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4334.93186445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81693018
PAW double counting = 14043.78987879 -14096.13560184
entropy T*S EENTRO = -0.12044875
eigenvalues EBANDS = -1099.67083621
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.91956334 eV
energy without entropy = 375.04001210 energy(sigma->0) = 374.95971293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5307576E+00 (-0.2327338E+01)
number of electron 63.0000558 magnetization
augmentation part 10.2060591 magnetization
Broyden mixing:
rms(total) = 0.32527E+01 rms(broyden)= 0.32521E+01
rms(prec ) = 0.40944E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7786
2.4403 2.3656 2.1201 1.9698 1.9698 1.7971 1.7971 1.3730 1.3730 1.4435
0.9329 0.9329 1.0605 1.0605 0.8161 0.8161 0.7353 0.7353 0.5422 0.5422
0.5421 0.5421 0.5146 0.5146 0.3728 0.3728 0.4108 0.4108 0.2311 0.2311
0.2979 0.1956 0.0521 0.0521 0.0820 0.0820 0.1029 0.0407 0.0407 0.0075
0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4297.80322656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.22894960
PAW double counting = 12742.33955018 -12793.49874430
entropy T*S EENTRO = -0.02980033
eigenvalues EBANDS = -1138.01942846
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.38880577 eV
energy without entropy = 374.41860610 energy(sigma->0) = 374.39873921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.9650554E-01 (-0.7592180E-01)
number of electron 63.0000455 magnetization
augmentation part 10.2136994 magnetization
Broyden mixing:
rms(total) = 0.32111E+01 rms(broyden)= 0.32111E+01
rms(prec ) = 0.40979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.3821 2.3821 2.1252 1.9484 1.9484 1.9024 1.9024 1.6102 1.4142 1.4142
1.0259 1.0259 0.7855 0.7855 1.0268 1.0268 0.7714 0.7714 0.6918 0.6918
0.5183 0.5183 0.5433 0.5433 0.3735 0.3735 0.4546 0.4546 0.3686 0.2293
0.2293 0.2705 0.2001 0.0942 0.0942 0.0926 0.0719 0.0719 0.0396 0.0071
0.0071 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4298.96500222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.40689689
PAW double counting = 12605.31846841 -12656.49884957
entropy T*S EENTRO = -0.03584130
eigenvalues EBANDS = -1137.10487761
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.29230023 eV
energy without entropy = 374.32814152 energy(sigma->0) = 374.30424732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1501930E+04 (-0.1160055E+04)
number of electron 63.1256483 magnetization
augmentation part 8.9382676 magnetization
Broyden mixing:
rms(total) = 0.14202E+04 rms(broyden)= 0.14202E+04
rms(prec ) = 0.14202E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7914
2.3819 2.3819 2.1681 1.9851 1.9851 1.9514 1.9514 1.6144 1.3122 1.3122
1.0146 1.0146 1.0783 1.0783 0.7851 0.7851 0.8290 0.8290 0.6893 0.6893
0.6689 0.6656 0.5092 0.5092 0.5313 0.5313 0.3633 0.3633 0.3699 0.2330
0.2330 0.2980 0.2583 0.0966 0.0966 0.1078 0.1078 0.0879 0.0879 0.0153
0.0001 0.0247 0.0374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4299.43178592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68784692
PAW double counting = 12233.72739377 -12299.57518842
entropy T*S EENTRO = -0.05056137
eigenvalues EBANDS = -2624.16681121
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.63760060 eV
energy without entropy = -1127.58703923 energy(sigma->0) = -1127.62074681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.5356871E+05 (-0.5703260E+05)
number of electron 63.2077458 magnetization
augmentation part 8.1573817 magnetization
Broyden mixing:
rms(total) = 0.11926E+02 rms(broyden)= 0.11918E+02
rms(prec ) = 0.17332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
2.3682 2.3682 2.1642 1.9505 1.9505 1.7142 1.7142 1.5521 1.5521 1.6090
1.2931 1.2931 1.1201 1.1201 0.7857 0.7857 0.9003 0.9003 0.6863 0.6863
0.6767 0.5580 0.5580 0.4167 0.4167 0.5402 0.4754 0.3887 0.3887 0.3682
0.2533 0.2533 0.2646 0.0914 0.0914 0.1786 0.0427 0.0905 0.0905 0.1073
0.0580 0.0004 0.0042 0.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -5097.84293216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.56839305
PAW double counting = 10671.94017897 -10737.54923667
entropy T*S EENTRO = 0.00407069
eigenvalues EBANDS = -55448.63666520
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54696.34468569 eV
energy without entropy = -54696.34875638 energy(sigma->0) = -54696.34604259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.5469001E+05 (-0.2420187E+03)
number of electron 63.9827395 magnetization
augmentation part 7.9294359 magnetization
Broyden mixing:
rms(total) = 0.98054E+01 rms(broyden)= 0.98033E+01
rms(prec ) = 0.14340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7714
2.3828 2.2610 2.2610 1.9080 1.7866 1.7866 1.6278 1.2754 1.2754 1.3267
1.2199 1.2199 0.8339 0.8339 0.6064 0.6064 0.8676 0.6646 0.6646 0.4850
0.4850 0.5661 0.5661 0.4877 0.4877 0.3027 0.3027 0.3379 0.3261 0.3261
0.1367 0.1367 0.1479 0.1285 0.1285 0.0306 0.0002 0.0087 0.0087 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4434.62660737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.19193229
PAW double counting = 16692.43548491 -16750.24244926
entropy T*S EENTRO = -0.02582766
eigenvalues EBANDS = -1382.23503416
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.33099561 eV
energy without entropy = -6.30516795 energy(sigma->0) = -6.32238639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2581801E+04 (-0.2642730E+04)
number of electron 64.6903648 magnetization
augmentation part 7.1225919 magnetization
Broyden mixing:
rms(total) = 0.75124E+03 rms(broyden)= 0.75124E+03
rms(prec ) = 0.75133E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7661
2.3795 2.2334 2.2334 1.8562 1.8562 1.9024 1.6877 1.3135 1.3135 1.2652
0.9367 0.9367 1.1169 1.1169 0.6918 0.6918 0.8692 0.6597 0.6597 0.4903
0.4903 0.5658 0.5658 0.4911 0.4911 0.3210 0.3210 0.3378 0.3338 0.3338
0.1577 0.1577 0.1362 0.1362 0.1568 0.0663 0.0663 0.0608 0.0101 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4273.25016261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65612393
PAW double counting = 14780.31594712 -14850.52456502
entropy T*S EENTRO = -0.01951394
eigenvalues EBANDS = -4106.48083816
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2588.13150306 eV
energy without entropy = -2588.11198911 energy(sigma->0) = -2588.12499841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2304864E+04 (-0.9384460E+03)
number of electron 64.0337869 magnetization
augmentation part 7.5626009 magnetization
Broyden mixing:
rms(total) = 0.10427E+02 rms(broyden)= 0.10416E+02
rms(prec ) = 0.16372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
2.3906 2.2273 2.2273 2.0137 1.8518 1.8518 1.8586 1.3077 1.3077 0.8953
0.8953 0.9769 0.9769 1.2347 1.0647 1.0647 0.8193 0.6973 0.6973 0.5271
0.5271 0.5470 0.5470 0.4885 0.4885 0.1649 0.3247 0.3247 0.3562 0.3433
0.3433 0.1446 0.1446 0.1915 0.1429 0.1429 0.1101 0.0725 0.0725 0.0001
0.0115 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4555.97127889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.19621797
PAW double counting = 11075.72258839 -11132.44943753
entropy T*S EENTRO = 0.00476682
eigenvalues EBANDS = -1553.94189660
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -283.26753422 eV
energy without entropy = -283.27230104 energy(sigma->0) = -283.26912316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2133854E+03 (-0.3626671E+03)
number of electron 65.4669713 magnetization
augmentation part 8.2629734 magnetization
Broyden mixing:
rms(total) = 0.92890E+03 rms(broyden)= 0.92890E+03
rms(prec ) = 0.92895E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
2.3492 2.2695 2.2695 1.8814 1.8814 1.9400 1.9400 1.1033 1.1033 1.3473
1.3473 0.9272 0.9272 1.2095 1.0193 1.0193 0.7634 0.7634 0.7836 0.4041
0.4041 0.6084 0.6084 0.5080 0.5080 0.4632 0.4632 0.3490 0.3490 0.3873
0.3367 0.3367 0.1826 0.1826 0.1050 0.1050 0.1577 0.1186 0.1186 0.0000
0.0065 0.0065 0.0523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4347.94000391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.82271205
PAW double counting = 12355.59119529 -12418.68528120
entropy T*S EENTRO = -0.01650988
eigenvalues EBANDS = -1958.59651036
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.65289239 eV
energy without entropy = -496.63638251 energy(sigma->0) = -496.64738910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 696
total energy-change (2. order) : 0.4530202E+03 (-0.2020906E+05)
number of electron 64.6279177 magnetization
augmentation part 6.8067832 magnetization
Broyden mixing:
rms(total) = 0.97059E+01 rms(broyden)= 0.96510E+01
rms(prec ) = 0.14103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7679
2.3495 2.2653 2.2653 1.9753 1.9753 1.8811 1.8811 1.1337 1.1337 1.3235
1.3235 1.2132 0.9293 0.9293 1.0260 1.0260 0.2314 0.7273 0.7273 0.7543
0.6184 0.6184 0.5433 0.5433 0.3121 0.3121 0.4801 0.4801 0.3592 0.3592
0.3893 0.3301 0.3301 0.1927 0.1927 0.1346 0.1346 0.0809 0.0809 0.0350
0.0063 0.0039 0.0004 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4644.85772036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.32718107
PAW double counting = 11089.97884169 -11144.42854188
entropy T*S EENTRO = 0.01610310
eigenvalues EBANDS = -1238.84003792
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.63266866 eV
energy without entropy = -43.64877176 energy(sigma->0) = -43.63803636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1528258E+04 (-0.1427679E+04)
number of electron 65.6044221 magnetization
augmentation part 10.0871628 magnetization
Broyden mixing:
rms(total) = 0.10611E+02 rms(broyden)= 0.10554E+02
rms(prec ) = 0.15957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
2.4620 2.3468 2.2353 2.2353 1.8841 1.5667 1.5667 1.1586 1.1586 1.5912
1.3183 1.3183 0.8387 0.8387 0.9237 0.9237 0.9304 0.9304 0.3250 0.3250
0.4901 0.4901 0.6084 0.5418 0.5418 0.3356 0.3356 0.4219 0.4219 0.3963
0.2699 0.2699 0.1274 0.1274 0.1256 0.0563 0.0233 0.0068 0.0001 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4374.44881425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.14419653
PAW double counting = 10999.15237372 -11051.74382238
entropy T*S EENTRO = -0.01151995
eigenvalues EBANDS = -3022.15446462
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1571.89054532 eV
energy without entropy = -1571.87902537 energy(sigma->0) = -1571.88670534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1565802E+04 (-0.6428471E+03)
number of electron 65.9770870 magnetization
augmentation part 11.3259300 magnetization
Broyden mixing:
rms(total) = 0.11809E+02 rms(broyden)= 0.11802E+02
rms(prec ) = 0.16222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8030
2.4613 2.3469 2.2232 2.2232 1.8901 1.5175 1.5175 1.6704 1.4071 1.4071
1.0737 1.0737 0.8423 0.8423 0.9356 0.9356 0.6613 0.6613 0.2035 0.2035
0.7128 0.7128 0.6394 0.6394 0.5901 0.4801 0.4801 0.3270 0.3270 0.1541
0.1541 0.0000 0.0005 0.0148 0.0254 0.0628 0.3716 0.3716 0.2225 0.2225
0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4228.35175300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.70787098
PAW double counting = 9733.45370410 -9779.01760915
entropy T*S EENTRO = -0.00620598
eigenvalues EBANDS = -1596.04572749
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.08821491 eV
energy without entropy = -6.08200893 energy(sigma->0) = -6.08614625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.3540597E+03 (-0.1394605E+03)
number of electron 66.7429958 magnetization
augmentation part 11.7091619 magnetization
Broyden mixing:
rms(total) = 0.10150E+02 rms(broyden)= 0.10147E+02
rms(prec ) = 0.14780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
2.4604 2.3412 2.2089 2.2089 1.6042 1.6042 1.8724 1.5492 1.5492 1.5102
1.5102 1.5128 0.9920 0.9920 0.7803 0.7803 0.9454 0.9454 0.6745 0.6745
0.3424 0.3424 0.5380 0.5380 0.5581 0.3480 0.3480 0.4524 0.4524 0.4040
0.4040 0.3174 0.1163 0.1163 0.2440 0.1851 0.1088 0.0450 0.0000 0.0008
0.0143 0.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4208.67560163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.63472441
PAW double counting = 9658.72077516 -9706.07614069
entropy T*S EENTRO = 0.00017737
eigenvalues EBANDS = -1968.92338378
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.14794353 eV
energy without entropy = -360.14812090 energy(sigma->0) = -360.14800266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2624986E+03 ( 0.9405258E+02)
number of electron 65.5148905 magnetization
augmentation part 10.9669933 magnetization
Broyden mixing:
rms(total) = 0.84385E+01 rms(broyden)= 0.84347E+01
rms(prec ) = 0.12314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8333
1.7786 1.7786 2.4830 2.3093 2.2343 2.2343 2.0594 1.5221 1.5221 1.5998
1.5998 1.2468 1.2468 1.1141 0.9711 0.9711 0.7637 0.7637 0.7310 0.7310
0.3573 0.3573 0.3746 0.3746 0.4952 0.4952 0.5182 0.5182 0.5045 0.3354
0.3354 0.3564 0.1177 0.1177 0.0001 0.0052 0.0052 0.0155 0.0780 0.1552
0.2106 0.2106 0.2336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4200.45456704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.85081907
PAW double counting = 9266.63335221 -9314.67442313
entropy T*S EENTRO = -0.01882145
eigenvalues EBANDS = -1718.15717343
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.64930815 eV
energy without entropy = -97.63048669 energy(sigma->0) = -97.64303433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1546126E+02 ( 0.1897354E+02)
number of electron 65.2402463 magnetization
augmentation part 11.0826746 magnetization
Broyden mixing:
rms(total) = 0.81470E+01 rms(broyden)= 0.81467E+01
rms(prec ) = 0.11935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
2.4926 2.2580 2.2580 2.2593 1.7444 1.7444 2.0648 1.6816 1.6816 1.5240
1.5240 1.2129 1.2129 1.1016 1.0219 1.0219 0.7580 0.7580 0.7057 0.7057
0.5355 0.5355 0.3671 0.3671 0.4419 0.4419 0.5118 0.4834 0.4834 0.2636
0.2636 0.3455 0.3455 0.1140 0.1140 0.0003 0.0003 0.0131 0.0131 0.0557
0.1411 0.1875 0.2810 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4193.82807241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.29322775
PAW double counting = 9061.02194057 -9110.44453268
entropy T*S EENTRO = 0.01910830
eigenvalues EBANDS = -1705.42122667
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82.18804951 eV
energy without entropy = -82.20715781 energy(sigma->0) = -82.19441895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1577016E+02 ( 0.2765784E+02)
number of electron 65.3335222 magnetization
augmentation part 10.7485214 magnetization
Broyden mixing:
rms(total) = 0.13846E+03 rms(broyden)= 0.13846E+03
rms(prec ) = 0.13870E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
2.5415 2.3445 2.2244 1.9770 1.9770 2.0671 1.4301 1.4301 1.1175 1.1175
1.3859 1.3859 1.3863 1.3863 0.6971 0.6971 0.6830 0.5916 0.5916 0.4057
0.4057 0.4672 0.4672 0.3109 0.3109 0.3895 0.3895 0.4343 0.4031 0.1669
0.1669 0.2430 0.2138 0.0381 0.1426 0.0766 0.0200 0.0057 0.0057 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4187.48747620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.93576451
PAW double counting = 8821.26956369 -8872.34152401
entropy T*S EENTRO = -0.02807281
eigenvalues EBANDS = -1693.93764788
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.41788706 eV
energy without entropy = -66.38981425 energy(sigma->0) = -66.40852945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1537791E+04 (-0.1147361E+04)
number of electron 66.9292887 magnetization
augmentation part 8.4692455 magnetization
Broyden mixing:
rms(total) = 0.18538E+04 rms(broyden)= 0.18538E+04
rms(prec ) = 0.18539E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
2.5350 2.3701 2.0187 2.0187 2.1820 2.0498 1.4671 1.4671 1.1084 1.1084
1.4642 1.4642 1.2776 1.2776 0.7095 0.6459 0.6459 0.5653 0.5653 0.3800
0.3800 0.3917 0.3917 0.4846 0.4846 0.1807 0.1807 0.4337 0.3880 0.3465
0.3465 0.2334 0.2334 0.1127 0.1127 0.1445 0.0721 0.0342 0.0027 0.0027
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4084.75873948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.95003137
PAW double counting = 7258.14155073 -7314.85320234
entropy T*S EENTRO = 0.00311321
eigenvalues EBANDS = -3327.86293761
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1604.20867849 eV
energy without entropy = -1604.21179170 energy(sigma->0) = -1604.20971623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1688024E+04 (-0.1028056E+04)
number of electron 65.5615948 magnetization
augmentation part 10.8739994 magnetization
Broyden mixing:
rms(total) = 0.71842E+01 rms(broyden)= 0.71532E+01
rms(prec ) = 0.10003E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8107
2.5932 2.3535 2.2232 2.1124 2.1124 1.9005 1.5199 1.5199 1.5301 1.5301
1.2304 1.2304 1.0602 1.0602 0.8830 0.8830 0.7933 0.3905 0.3905 0.5282
0.5282 0.6202 0.6202 0.4353 0.4353 0.3264 0.3264 0.4553 0.4553 0.3335
0.3335 0.3662 0.2328 0.2295 0.1188 0.1188 0.1380 0.0931 0.0244 0.0000
0.0065 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4146.88765654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.80035997
PAW double counting = 10201.75135612 -10243.26752602
entropy T*S EENTRO = -0.00200520
eigenvalues EBANDS = -1595.75037513
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.81565883 eV
energy without entropy = 83.81766403 energy(sigma->0) = 83.81632723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2282587E+03 (-0.1393934E+03)
number of electron 68.8892566 magnetization
augmentation part 11.4529609 magnetization
Broyden mixing:
rms(total) = 0.23732E+02 rms(broyden)= 0.23727E+02
rms(prec ) = 0.25199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8143
2.5866 2.3595 2.2078 2.1074 2.1074 1.9604 1.5898 1.5898 1.4867 1.4867
1.3552 1.3552 1.0804 1.0804 0.9536 0.9053 0.9053 0.5918 0.5918 0.4172
0.4172 0.5672 0.5672 0.3768 0.3768 0.4803 0.4803 0.3622 0.3622 0.4104
0.2904 0.2904 0.3374 0.2858 0.0468 0.0468 0.0203 0.0000 0.0058 0.1881
0.1281 0.1281 0.1269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4003.09734052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.45225929
PAW double counting = 7475.90349083 -7517.85209513
entropy T*S EENTRO = 0.00576830
eigenvalues EBANDS = -1955.02667129
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.44308291 eV
energy without entropy = -144.44885121 energy(sigma->0) = -144.44500568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.2124642E+03 (-0.1158043E+02)
number of electron 68.3849544 magnetization
augmentation part 11.6193740 magnetization
Broyden mixing:
rms(total) = 0.73073E+01 rms(broyden)= 0.73036E+01
rms(prec ) = 0.10180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8199
2.5672 2.3898 2.1451 2.1451 2.1843 1.6765 1.6765 1.9301 1.6229 1.6229
1.1466 1.1466 1.3301 1.3301 0.7433 0.7433 0.8717 0.8717 0.4038 0.4038
0.7253 0.5104 0.5104 0.4377 0.4377 0.5610 0.5610 0.2771 0.2771 0.4541
0.3567 0.3567 0.3609 0.3609 0.2721 0.1965 0.1451 0.1038 0.1038 0.0742
0.0316 0.0000 0.0039 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4079.74940299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.35932285
PAW double counting = 7986.72538759 -8027.04338388
entropy T*S EENTRO = 0.00073488
eigenvalues EBANDS = -1673.44300979
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.02115430 eV
energy without entropy = 68.02041942 energy(sigma->0) = 68.02090934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1047207E+03 ( 0.4577860E+02)
number of electron 68.6933870 magnetization
augmentation part 10.7458659 magnetization
Broyden mixing:
rms(total) = 0.80944E+01 rms(broyden)= 0.80935E+01
rms(prec ) = 0.11825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7938
2.5073 2.2619 2.2619 2.3296 2.1012 2.1012 1.7947 1.7947 1.8436 1.0716
1.0716 1.0668 1.0668 0.7088 0.7088 0.6534 0.6534 0.3832 0.3832 0.3934
0.3934 0.1258 0.4945 0.4945 0.4172 0.4172 0.3814 0.3814 0.2962 0.2962
0.3029 0.1427 0.1427 0.1115 0.1115 0.0537 0.0075 0.0195 0.0000 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4123.28553044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.77692088
PAW double counting = 7917.62504619 -7957.13686377
entropy T*S EENTRO = 0.02112548
eigenvalues EBANDS = -1738.87178104
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36.69957706 eV
energy without entropy = -36.72070255 energy(sigma->0) = -36.70661889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.6644803E+03 (-0.9927872E+02)
number of electron 68.9479273 magnetization
augmentation part 9.2808148 magnetization
Broyden mixing:
rms(total) = 0.61029E+01 rms(broyden)= 0.61013E+01
rms(prec ) = 0.88088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7905
2.5067 2.2258 2.2258 2.3203 1.8286 1.8286 1.9519 1.9519 1.9349 1.0970
1.0970 1.0902 1.0902 0.4945 0.7100 0.7100 0.3895 0.3895 0.6557 0.6557
0.4012 0.4012 0.4924 0.4924 0.3839 0.3839 0.4058 0.4058 0.2999 0.2999
0.3279 0.3279 0.1305 0.1305 0.1380 0.1380 0.0558 0.0000 0.0127 0.0127
0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4198.08829671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.40962730
PAW double counting = 9074.10994516 -9113.05501821
entropy T*S EENTRO = -0.02871469
eigenvalues EBANDS = -2329.69895567
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -701.17990718 eV
energy without entropy = -701.15119249 energy(sigma->0) = -701.17033561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) :-0.5800330E+03 (-0.9697492E+03)
number of electron 68.4807372 magnetization
augmentation part 9.2035074 magnetization
Broyden mixing:
rms(total) = 0.57305E+02 rms(broyden)= 0.57305E+02
rms(prec ) = 0.57733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8016
2.4880 2.2449 2.2449 2.3157 2.0431 2.0431 2.0968 1.6978 1.6978 1.2753
1.2753 1.0131 1.0131 0.7128 0.7128 0.8322 0.7586 0.7586 0.3172 0.3172
0.3990 0.3990 0.5064 0.5064 0.4467 0.4467 0.3798 0.3798 0.3048 0.3048
0.0000 0.0178 0.0178 0.0123 0.1169 0.1169 0.1522 0.1522 0.0690 0.3684
0.3684 0.3456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4217.54582866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.35195288
PAW double counting = 9186.74636237 -9226.53036057
entropy T*S EENTRO = -0.00056424
eigenvalues EBANDS = -2891.40598051
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1281.21291310 eV
energy without entropy = -1281.21234886 energy(sigma->0) = -1281.21272502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4980267E+03 (-0.5191290E+03)
number of electron 68.4605033 magnetization
augmentation part 8.4776316 magnetization
Broyden mixing:
rms(total) = 0.13581E+02 rms(broyden)= 0.13580E+02
rms(prec ) = 0.15022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7901
2.5035 2.2437 2.2437 2.3166 2.0695 2.0695 2.0902 1.6679 1.6679 1.2801
1.2801 1.0300 1.0300 0.8125 0.8125 0.8334 0.7131 0.7131 0.3886 0.3886
0.2936 0.2936 0.5115 0.5115 0.5018 0.5018 0.3722 0.3722 0.3262 0.3262
0.3390 0.3390 0.3512 0.2183 0.1240 0.1240 0.1230 0.0571 0.0571 0.0566
0.0000 0.0051 0.0162
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4293.99077206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.31594562
PAW double counting = 8951.60021717 -8988.33270278
entropy T*S EENTRO = 0.00995354
eigenvalues EBANDS = -3320.01377637
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1779.23962925 eV
energy without entropy = -1779.24958280 energy(sigma->0) = -1779.24294710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.2541513E+04 (-0.4410341E+04)
number of electron 69.2660099 magnetization
augmentation part 8.7223166 magnetization
Broyden mixing:
rms(total) = 0.89072E+01 rms(broyden)= 0.89061E+01
rms(prec ) = 0.10694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
2.5002 2.2443 2.2443 2.3227 2.0177 2.0177 2.0588 1.6875 1.6875 1.2864
1.2864 1.0377 1.0377 0.7651 0.7651 0.7677 0.7677 0.8174 0.4371 0.4371
0.2797 0.2797 0.5147 0.5147 0.5150 0.5150 0.3854 0.3854 0.3329 0.3329
0.3334 0.3334 0.3300 0.2004 0.2004 0.1268 0.1268 0.0513 0.0513 0.0590
0.0590 0.0001 0.0128 0.0128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4317.33312756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.51666204
PAW double counting = 9112.34520502 -9148.62372446
entropy T*S EENTRO = -0.00211543
eigenvalues EBANDS = -5838.82710646
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4320.75270121 eV
energy without entropy = -4320.75058579 energy(sigma->0) = -4320.75199607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.7559290E+03 (-0.9299018E+03)
number of electron 67.8478795 magnetization
augmentation part 7.9841858 magnetization
Broyden mixing:
rms(total) = 0.21802E+02 rms(broyden)= 0.21801E+02
rms(prec ) = 0.22992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
2.5326 2.3716 2.3103 2.1215 2.1215 1.6809 1.6809 1.4501 1.1263 1.1263
1.0601 0.9122 0.9122 0.7684 0.6773 0.6773 0.4102 0.4102 0.5251 0.5251
0.4605 0.4605 0.4041 0.4041 0.2318 0.2318 0.3281 0.3281 0.3389 0.1964
0.1964 0.0000 0.0330 0.0330 0.0150 0.0751 0.0751 0.1457 0.1457 0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4326.51298610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.11056246
PAW double counting = 9147.43968779 -9184.66428960
entropy T*S EENTRO = 0.01029302
eigenvalues EBANDS = -6586.23643419
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5076.68166097 eV
energy without entropy = -5076.69195399 energy(sigma->0) = -5076.68509198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3372861E+05 (-0.3868809E+05)
number of electron 67.2585793 magnetization
augmentation part 8.5108493 magnetization
Broyden mixing:
rms(total) = 0.27684E+02 rms(broyden)= 0.27684E+02
rms(prec ) = 0.28098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7340
2.4901 2.4901 2.4148 2.0766 2.0766 1.7420 1.7420 1.4305 1.1355 1.1355
1.0923 0.9107 0.9107 0.8080 0.7078 0.7078 0.4394 0.4394 0.5112 0.5112
0.4594 0.4594 0.4114 0.4114 0.3248 0.3248 0.3039 0.2180 0.2180 0.2241
0.2241 0.0728 0.1371 0.1371 0.1407 0.0871 0.0871 0.0000 0.0143 0.0143
0.0535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4327.48632523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.64863794
PAW double counting = 9465.72421850 -9502.11650847
entropy T*S EENTRO = -0.02174253
eigenvalues EBANDS = -40312.20928765
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -38805.28950181 eV
energy without entropy = -38805.26775928 energy(sigma->0) = -38805.28225430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.3699826E+04 (-0.3054665E+05)
number of electron 67.1126188 magnetization
augmentation part 8.4926284 magnetization
Broyden mixing:
rms(total) = 0.34474E+02 rms(broyden)= 0.34474E+02
rms(prec ) = 0.34799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7186
2.4827 2.4827 2.4148 2.0995 2.0995 1.7336 1.7336 1.1741 1.1741 1.4143
1.1309 0.9028 0.9028 0.8052 0.6865 0.6865 0.4572 0.4572 0.4735 0.4735
0.4582 0.4582 0.4196 0.4196 0.3245 0.3245 0.3011 0.2294 0.2294 0.1953
0.1953 0.0750 0.0750 0.1209 0.1209 0.1490 0.1171 0.1171 0.0101 0.0101
0.0001 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 445.85153619
-Hartree energ DENC = -4325.99086567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.57792205
PAW double counting = 9470.59098195 -9508.30326099
entropy T*S EENTRO = -0.00413327
eigenvalues EBANDS = -36611.50609232
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35105.46394263 eV
energy without entropy = -35105.45980936 energy(sigma->0) = -35105.46256487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 12 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------