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 2025.12.03 23:52:26
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 = 2
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
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 0.385 0.429 0.535- 5 1.36 10 1.36 6 1.39 2 1.51
2 0.441 0.536 0.397- 4 1.32 3 1.50 1 1.51
3 0.581 0.524 0.332- 8 1.35 7 1.35 9 1.37 2 1.50
4 0.352 0.581 0.284- 2 1.32
5 0.262 0.484 0.580- 1 1.36
6 0.369 0.264 0.482- 1 1.39
7 0.616 0.671 0.259- 3 1.35
8 0.670 0.487 0.453- 3 1.35
9 0.591 0.403 0.211- 3 1.37
10 0.467 0.427 0.670- 1 1.36
11 0.466 0.812 0.557- 12 0.73
12 0.449 0.900 0.558- 11 0.73
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 structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.384565590 0.428757280 0.534706750
0.441010300 0.536163030 0.396697880
0.581322490 0.524184220 0.331616360
0.351666470 0.580805960 0.283510820
0.261836980 0.484449430 0.580087350
0.369024640 0.264313200 0.482362750
0.616053760 0.671038370 0.259292760
0.670489010 0.487047210 0.453183000
0.590857580 0.402827490 0.210800340
0.466973670 0.426873930 0.670141320
0.465569790 0.811578020 0.557349400
0.449019880 0.900036230 0.558092960
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= 44
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 = 2 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 = 0.57E-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
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 12
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)
0.38456559 0.42875728 0.53470675
0.44101030 0.53616303 0.39669788
0.58132249 0.52418422 0.33161636
0.35166647 0.58080596 0.28351082
0.26183698 0.48444943 0.58008735
0.36902464 0.26431320 0.48236275
0.61605376 0.67103837 0.25929276
0.67048901 0.48704721 0.45318300
0.59085758 0.40282749 0.21080034
0.46697367 0.42687393 0.67014132
0.46556979 0.81157802 0.55734940
0.44901988 0.90003623 0.55809296
position of ions in cartesian coordinates (Angst):
3.84565590 3.43005824 4.27765400
4.41010300 4.28930424 3.17358304
5.81322490 4.19347376 2.65293088
3.51666470 4.64644768 2.26808656
2.61836980 3.87559544 4.64069880
3.69024640 2.11450560 3.85890200
6.16053760 5.36830696 2.07434208
6.70489010 3.89637768 3.62546400
5.90857580 3.22261992 1.68640272
4.66973670 3.41499144 5.36113056
4.65569790 6.49262416 4.45879520
4.49019880 7.20028984 4.46474368
--------------------------------------------------------------------------------------------------------
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 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. 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 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 397 (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 : 1680
total energy-change (2. order) : 0.5834130E+03 (-0.2281551E+04)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5885.62596126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.54648661
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00075586
eigenvalues EBANDS = -432.35142266
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.41298971 eV
energy without entropy = 583.41223385 energy(sigma->0) = 583.41273776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.5495521E+03 (-0.5255075E+03)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5885.62596126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.54648661
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00364171
eigenvalues EBANDS = -981.90644435
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.86085387 eV
energy without entropy = 33.85721216 energy(sigma->0) = 33.85963997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8589297E+02 (-0.8548118E+02)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5885.62596126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.54648661
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00657716
eigenvalues EBANDS = -1067.80235407
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.03212040 eV
energy without entropy = -52.03869756 energy(sigma->0) = -52.03431279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1444281E+01 (-0.1434668E+01)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5885.62596126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.54648661
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00586304
eigenvalues EBANDS = -1069.24592132
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.47640177 eV
energy without entropy = -53.48226481 energy(sigma->0) = -53.47835612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3850741E-01 (-0.3846443E-01)
number of electron 63.0000047 magnetization 7.0184397
augmentation part 9.6613765 magnetization 6.1673469
Broyden mixing:
rms(total) = 0.25697E+01 rms(broyden)= 0.25663E+01
rms(prec ) = 0.27705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5885.62596126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.54648661
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00586768
eigenvalues EBANDS = -1069.28443337
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.51490918 eV
energy without entropy = -53.52077686 energy(sigma->0) = -53.51686507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1740
total energy-change (2. order) : 0.2990930E+02 (-0.8963555E+01)
number of electron 63.0000045 magnetization 4.3067553
augmentation part 9.3918821 magnetization 2.9983457
Broyden mixing:
rms(total) = 0.93638E+00 rms(broyden)= 0.93536E+00
rms(prec ) = 0.10993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
0.8847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.96621765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.93925727
PAW double counting = 4709.51911056 -4748.50225113
entropy T*S EENTRO = 0.00599632
eigenvalues EBANDS = -988.82243992
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.60560698 eV
energy without entropy = -23.61160330 energy(sigma->0) = -23.60760576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.1562878E+03 (-0.1110051E+03)
number of electron 63.0000025 magnetization 4.1945313
augmentation part 8.3171698 magnetization 5.7112427
Broyden mixing:
rms(total) = 0.51565E+01 rms(broyden)= 0.50684E+01
rms(prec ) = 0.60406E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4553
0.8806 0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5999.47718252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.17582325
PAW double counting = 5134.46505953 -5173.70304682
entropy T*S EENTRO = 0.00579804
eigenvalues EBANDS = -1090.58082621
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.89343716 eV
energy without entropy = -179.89923520 energy(sigma->0) = -179.89536984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) : 0.1402379E+03 (-0.2515918E+03)
number of electron 63.0000044 magnetization 3.4545438
augmentation part 9.0689435 magnetization 2.4961860
Broyden mixing:
rms(total) = 0.11299E+01 rms(broyden)= 0.82583E+00
rms(prec ) = 0.96684E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4636
0.8261 0.4908 0.0738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5991.35903061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.63384890
PAW double counting = 5118.91319166 -5157.65627847
entropy T*S EENTRO = 0.00612327
eigenvalues EBANDS = -962.41437834
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.65558602 eV
energy without entropy = -39.66170929 energy(sigma->0) = -39.65762711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.1385794E+02 (-0.2535366E+01)
number of electron 63.0000047 magnetization 2.9271725
augmentation part 9.1201178 magnetization 1.9710212
Broyden mixing:
rms(total) = 0.70638E+00 rms(broyden)= 0.68925E+00
rms(prec ) = 0.85156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5565
0.8513 0.6514 0.6514 0.0718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5985.32368792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.90880090
PAW double counting = 5216.54605982 -5254.73737329
entropy T*S EENTRO = 0.00595985
eigenvalues EBANDS = -977.13422294
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.51352600 eV
energy without entropy = -53.51948586 energy(sigma->0) = -53.51551262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.1063254E+00 (-0.2241058E+01)
number of electron 63.0000049 magnetization 2.7895951
augmentation part 9.0908618 magnetization 1.8543205
Broyden mixing:
rms(total) = 0.57578E+00 rms(broyden)= 0.57532E+00
rms(prec ) = 0.71628E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5643
0.7088 0.7088 0.0718 0.8062 0.5258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5984.70428477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.18404447
PAW double counting = 5321.04948274 -5359.28281060
entropy T*S EENTRO = 0.00592928
eigenvalues EBANDS = -976.09315012
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.61985142 eV
energy without entropy = -53.62578071 energy(sigma->0) = -53.62182785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.4443571E+01 (-0.8823121E+00)
number of electron 63.0000046 magnetization 1.7766024
augmentation part 9.1091927 magnetization 0.8450002
Broyden mixing:
rms(total) = 0.56328E+00 rms(broyden)= 0.56315E+00
rms(prec ) = 0.69785E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
1.3156 1.3156 0.0718 0.7317 0.7317 0.4041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5979.18305347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.68370890
PAW double counting = 5334.13223525 -5372.70511401
entropy T*S EENTRO = 0.00590416
eigenvalues EBANDS = -985.21804053
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.06342212 eV
energy without entropy = -58.06932628 energy(sigma->0) = -58.06539017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1412
total energy-change (2. order) :-0.1359844E+01 (-0.4033973E+02)
number of electron 63.0000050 magnetization 1.6452044
augmentation part 9.1284129 magnetization 1.3082442
Broyden mixing:
rms(total) = 0.79664E+00 rms(broyden)= 0.79633E+00
rms(prec ) = 0.93742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
1.2479 1.2479 0.7528 0.7528 0.3965 0.0718 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5969.02599397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.52548909
PAW double counting = 5487.32471233 -5541.81560284
entropy T*S EENTRO = -0.04338108
eigenvalues EBANDS = -980.60942718
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.42326608 eV
energy without entropy = -59.37988500 energy(sigma->0) = -59.40880572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3497096E+01 (-0.1023491E+01)
number of electron 63.0000050 magnetization 1.2547007
augmentation part 9.1456205 magnetization 1.2065058
Broyden mixing:
rms(total) = 0.73708E+00 rms(broyden)= 0.73702E+00
rms(prec ) = 0.92401E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.2030 1.2030 0.7972 0.7972 0.3973 0.0718 0.3123 0.3123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5969.26367297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.41725000
PAW double counting = 5502.44758271 -5559.84658022
entropy T*S EENTRO = -0.05219263
eigenvalues EBANDS = -979.84368659
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.92036213 eV
energy without entropy = -62.86816950 energy(sigma->0) = -62.90296459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.4847817E+01 (-0.1171847E+02)
number of electron 63.0000044 magnetization 0.9912320
augmentation part 9.1135490 magnetization 0.1085568
Broyden mixing:
rms(total) = 0.44087E+00 rms(broyden)= 0.44014E+00
rms(prec ) = 0.56199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
1.8776 0.9329 0.7731 0.7731 0.0718 0.4856 0.4856 0.3629 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5970.57093544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84174874
PAW double counting = 5532.98449517 -5570.66281898
entropy T*S EENTRO = 0.00586727
eigenvalues EBANDS = -992.89183915
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.07254482 eV
energy without entropy = -58.07841209 energy(sigma->0) = -58.07450058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.2248431E+02 (-0.1493729E+02)
number of electron 63.0000029 magnetization 0.9820755
augmentation part 9.1534633 magnetization 0.0530026
Broyden mixing:
rms(total) = 0.20175E+01 rms(broyden)= 0.20119E+01
rms(prec ) = 0.21613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
1.9027 0.9248 0.7618 0.7618 0.4889 0.4889 0.0718 0.3642 0.3642 0.0127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5968.99319602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.55678147
PAW double counting = 5563.60986444 -5602.22819664
entropy T*S EENTRO = 0.00588579
eigenvalues EBANDS = -1015.72893014
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.55685352 eV
energy without entropy = -80.56273931 energy(sigma->0) = -80.55881545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) : 0.9053607E+01 (-0.1519509E+02)
number of electron 62.9999997 magnetization 0.9768462
augmentation part 9.0134947 magnetization -0.0051571
Broyden mixing:
rms(total) = 0.18083E+01 rms(broyden)= 0.17939E+01
rms(prec ) = 0.22308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
1.9121 0.9310 0.7428 0.7428 0.4896 0.4896 0.3775 0.3775 0.0718 0.0144
0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5969.20762655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.88098457
PAW double counting = 5565.12359051 -5600.33685687
entropy T*S EENTRO = 0.00561159
eigenvalues EBANDS = -1010.18988779
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.50324697 eV
energy without entropy = -71.50885856 energy(sigma->0) = -71.50511750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1459523E+02 (-0.3854421E+02)
number of electron 63.0000046 magnetization 0.8997643
augmentation part 9.1017800 magnetization 0.0194488
Broyden mixing:
rms(total) = 0.33404E+00 rms(broyden)= 0.28956E+00
rms(prec ) = 0.39975E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
1.9351 0.9365 0.8426 0.8426 0.5504 0.5504 0.4391 0.0718 0.3327 0.3327
0.0167 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5969.33663936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.60653090
PAW double counting = 5579.67657565 -5617.16827115
entropy T*S EENTRO = 0.00590418
eigenvalues EBANDS = -992.91305587
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.90801808 eV
energy without entropy = -56.91392226 energy(sigma->0) = -56.90998614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.2377863E+02 (-0.6089137E+01)
number of electron 62.9999953 magnetization 0.8943931
augmentation part 8.9629648 magnetization -0.1976216
Broyden mixing:
rms(total) = 0.25836E+01 rms(broyden)= 0.25522E+01
rms(prec ) = 0.30660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5365
1.9545 0.8532 0.8532 0.9227 0.5735 0.4682 0.4682 0.3348 0.3348 0.0718
0.1101 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5967.77284619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00267061
PAW double counting = 5612.05492894 -5647.43374767
entropy T*S EENTRO = 0.01286850
eigenvalues EBANDS = -1019.77146017
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.68664842 eV
energy without entropy = -80.69951691 energy(sigma->0) = -80.69093791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.2337332E+02 (-0.7672028E+02)
number of electron 63.0000046 magnetization 0.8958520
augmentation part 9.1052490 magnetization 0.0231471
Broyden mixing:
rms(total) = 0.44793E+00 rms(broyden)= 0.27614E+00
rms(prec ) = 0.38752E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5468
1.9491 0.9178 0.9178 0.9550 0.5537 0.5245 0.5245 0.4164 0.3533 0.3533
0.0718 0.0885 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5968.07097161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.52402141
PAW double counting = 5591.82225852 -5630.02229369
entropy T*S EENTRO = 0.00646908
eigenvalues EBANDS = -993.79374609
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.31332481 eV
energy without entropy = -57.31979389 energy(sigma->0) = -57.31548117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) : 0.4830798E+01 (-0.1541000E+02)
number of electron 63.0000052 magnetization 0.8849171
augmentation part 9.0866183 magnetization 0.0031962
Broyden mixing:
rms(total) = 0.55394E+00 rms(broyden)= 0.54963E+00
rms(prec ) = 0.67548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5199
1.9277 0.9649 0.9649 0.9823 0.5406 0.5057 0.5057 0.3523 0.3523 0.4165
0.0718 0.0922 0.0922 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5967.41637102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93215401
PAW double counting = 5589.67469626 -5632.86618906
entropy T*S EENTRO = 0.00671651
eigenvalues EBANDS = -984.03447085
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.48252656 eV
energy without entropy = -52.48924307 energy(sigma->0) = -52.48476540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1524
total energy-change (2. order) :-0.7836186E+01 (-0.6952952E+01)
number of electron 63.0000044 magnetization 0.8711993
augmentation part 9.1086190 magnetization -0.0003833
Broyden mixing:
rms(total) = 0.43326E+00 rms(broyden)= 0.43248E+00
rms(prec ) = 0.56779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5281
1.9792 1.1095 1.1095 0.8934 0.6095 0.6095 0.3612 0.3612 0.3878 0.3774
0.3774 0.0718 0.0864 0.0864 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5967.03064030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82098932
PAW double counting = 5597.33189859 -5634.93638187
entropy T*S EENTRO = 0.00586285
eigenvalues EBANDS = -997.73137827
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.31871211 eV
energy without entropy = -60.32457496 energy(sigma->0) = -60.32066640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) : 0.4575891E+01 (-0.2518790E+01)
number of electron 63.0000049 magnetization 0.8247678
augmentation part 9.0962033 magnetization -0.0522434
Broyden mixing:
rms(total) = 0.27511E+00 rms(broyden)= 0.27490E+00
rms(prec ) = 0.34272E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5381
2.0398 1.2114 1.2114 0.8923 0.5861 0.5861 0.4400 0.4400 0.4053 0.4053
0.3322 0.3322 0.0718 0.0824 0.0824 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5966.73826495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74656688
PAW double counting = 5600.50331877 -5639.61836378
entropy T*S EENTRO = 0.00593232
eigenvalues EBANDS = -991.86294786
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.74282104 eV
energy without entropy = -55.74875336 energy(sigma->0) = -55.74479848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5538327E+01 (-0.1411056E+01)
number of electron 63.0000045 magnetization 0.8246570
augmentation part 9.1072626 magnetization -0.0492572
Broyden mixing:
rms(total) = 0.39043E+00 rms(broyden)= 0.39028E+00
rms(prec ) = 0.52827E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.2013 1.3233 1.3233 0.8347 0.7331 0.7331 0.5773 0.4847 0.4847 0.3461
0.3461 0.3572 0.3572 0.0718 0.0826 0.0826 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5966.66521633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69702300
PAW double counting = 5607.32660885 -5645.26328572
entropy T*S EENTRO = 0.00585879
eigenvalues EBANDS = -998.60307444
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.28114827 eV
energy without entropy = -61.28700706 energy(sigma->0) = -61.28310120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.9529422E+01 (-0.1976039E+01)
number of electron 63.0000037 magnetization 0.8258295
augmentation part 9.1193265 magnetization -0.0450084
Broyden mixing:
rms(total) = 0.88745E+00 rms(broyden)= 0.88710E+00
rms(prec ) = 0.11109E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
2.2015 1.3232 1.3232 0.8349 0.7331 0.7331 0.5773 0.4848 0.4848 0.3461
0.3461 0.3568 0.3568 0.0718 0.0826 0.0826 0.0173 0.0008 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5965.58419147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67086651
PAW double counting = 5617.59785819 -5654.18909925
entropy T*S EENTRO = 0.00587716
eigenvalues EBANDS = -1010.53281869
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.81056997 eV
energy without entropy = -70.81644712 energy(sigma->0) = -70.81252902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1015604E+02 (-0.2211432E+02)
number of electron 63.0000044 magnetization 0.8230698
augmentation part 9.1079215 magnetization -0.0347449
Broyden mixing:
rms(total) = 0.77739E+00 rms(broyden)= 0.77716E+00
rms(prec ) = 0.82244E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5324
2.2127 1.3401 1.3401 0.7970 0.7970 0.8207 0.6349 0.4693 0.4693 0.3468
0.3468 0.3328 0.3328 0.0718 0.0826 0.0826 0.0703 0.0703 0.0173 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5965.52017062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69466809
PAW double counting = 5615.98397651 -5652.69729703
entropy T*S EENTRO = 0.00585380
eigenvalues EBANDS = -1000.34249554
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.65452721 eV
energy without entropy = -60.66038101 energy(sigma->0) = -60.65647848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2787761E+03 (-0.2194724E+03)
number of electron 63.0000053 magnetization 0.8177384
augmentation part 8.5380719 magnetization 3.3808981
Broyden mixing:
rms(total) = 0.78840E+01 rms(broyden)= 0.77843E+01
rms(prec ) = 0.88621E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
2.2258 1.3381 1.3381 0.7973 0.7973 0.8196 0.6285 0.4696 0.4696 0.3469
0.3469 0.3342 0.3342 0.0718 0.0826 0.0826 0.0687 0.0687 0.0173 0.0019
0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5965.12846631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.72586675
PAW double counting = 5612.85591016 -5650.56980710
entropy T*S EENTRO = -0.01638404
eigenvalues EBANDS = -1278.51867965
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339.43062263 eV
energy without entropy = -339.41423859 energy(sigma->0) = -339.42516128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.2866221E+03 (-0.3931972E+03)
number of electron 63.0000045 magnetization 0.8259116
augmentation part 9.1247011 magnetization -0.0585970
Broyden mixing:
rms(total) = 0.10773E+01 rms(broyden)= 0.38551E+00
rms(prec ) = 0.47092E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4850
2.2274 1.3402 1.3402 0.7955 0.7955 0.8241 0.6281 0.4702 0.4702 0.3469
0.3469 0.3345 0.3345 0.0718 0.0826 0.0826 0.0695 0.0695 0.0173 0.0052
0.0052 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5965.21959981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.49484734
PAW double counting = 5626.43719489 -5663.90479032
entropy T*S EENTRO = 0.00584515
eigenvalues EBANDS = -995.84293080
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.80849599 eV
energy without entropy = -52.81434114 energy(sigma->0) = -52.81044437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.9352585E+03 (-0.7914371E+03)
number of electron 63.0000063 magnetization 0.8456379
augmentation part 8.3682881 magnetization 2.7771268
Broyden mixing:
rms(total) = 0.78842E+01 rms(broyden)= 0.77984E+01
rms(prec ) = 0.88187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4660
2.2287 1.3402 1.3402 0.7962 0.7962 0.8294 0.6255 0.4702 0.4702 0.3469
0.3469 0.3350 0.3350 0.0718 0.0826 0.0826 0.0690 0.0690 0.0220 0.0220
0.0173 0.0082 0.0121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5962.23676551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87674780
PAW double counting = 5638.71001953 -5676.84429600
entropy T*S EENTRO = -0.03771634
eigenvalues EBANDS = -1929.75592613
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -988.06699908 eV
energy without entropy = -988.02928275 energy(sigma->0) = -988.05442697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9382579E+03 (-0.4434317E+03)
number of electron 63.0000046 magnetization 0.9314033
augmentation part 9.0809912 magnetization 0.1049133
Broyden mixing:
rms(total) = 0.11626E+01 rms(broyden)= 0.29481E+00
rms(prec ) = 0.37740E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4571
2.2257 1.3366 1.3366 0.8638 0.7952 0.7952 0.6169 0.4697 0.4697 0.3468
0.3468 0.3321 0.3321 0.1282 0.1282 0.0718 0.0826 0.0826 0.0692 0.0692
0.0173 0.0333 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5962.26201183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.24925247
PAW double counting = 5649.84717055 -5687.39028103
entropy T*S EENTRO = 0.00584108
eigenvalues EBANDS = -996.47996673
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.80905793 eV
energy without entropy = -49.81489902 energy(sigma->0) = -49.81100496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.9921632E+01 (-0.2812188E+01)
number of electron 63.0000045 magnetization 0.9355245
augmentation part 9.1314527 magnetization 0.0761601
Broyden mixing:
rms(total) = 0.42159E+00 rms(broyden)= 0.35554E+00
rms(prec ) = 0.47258E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4843
2.2811 1.2551 1.2551 0.9582 0.9582 0.7331 0.7331 0.5388 0.5388 0.4291
0.4291 0.3461 0.3461 0.3523 0.3523 0.0850 0.0850 0.1153 0.0718 0.0826
0.0826 0.0173 0.0400 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5956.94446428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78388844
PAW double counting = 5637.07253327 -5674.54907760
entropy T*S EENTRO = 0.00584478
eigenvalues EBANDS = -1007.32035226
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.73069007 eV
energy without entropy = -59.73653485 energy(sigma->0) = -59.73263833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) : 0.7706612E+01 (-0.6253529E+01)
number of electron 63.0000051 magnetization 0.9312267
augmentation part 9.1105515 magnetization 0.0615595
Broyden mixing:
rms(total) = 0.36455E+00 rms(broyden)= 0.36234E+00
rms(prec ) = 0.44178E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
2.3487 1.2917 1.2917 0.9795 0.9795 0.7260 0.7260 0.5838 0.5838 0.4750
0.4750 0.3460 0.3460 0.3334 0.3334 0.2453 0.1253 0.0718 0.0826 0.0826
0.0853 0.0853 0.0173 0.0399 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.74445163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51048212
PAW double counting = 5639.54655404 -5679.16114649
entropy T*S EENTRO = 0.00614323
eigenvalues EBANDS = -996.40259707
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.02407822 eV
energy without entropy = -52.03022145 energy(sigma->0) = -52.02612597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.8468154E+01 (-0.3708792E+01)
number of electron 63.0000044 magnetization 0.9599247
augmentation part 9.1233607 magnetization 0.0927936
Broyden mixing:
rms(total) = 0.38560E+00 rms(broyden)= 0.38500E+00
rms(prec ) = 0.50793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4971
2.3780 1.3674 1.3674 1.1123 1.1123 0.6220 0.6220 0.6861 0.6861 0.4998
0.4998 0.3467 0.3467 0.3602 0.3122 0.3122 0.1816 0.0853 0.0853 0.1224
0.0718 0.0826 0.0826 0.0173 0.0399 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.73388778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47777977
PAW double counting = 5641.03363889 -5678.59128105
entropy T*S EENTRO = 0.00585271
eigenvalues EBANDS = -1006.90527195
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.49223183 eV
energy without entropy = -60.49808454 energy(sigma->0) = -60.49418273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1732548E+00 (-0.8400142E-01)
number of electron 63.0000045 magnetization 0.9833294
augmentation part 9.1215832 magnetization 0.1143848
Broyden mixing:
rms(total) = 0.36438E+00 rms(broyden)= 0.36435E+00
rms(prec ) = 0.48273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5120
2.3384 1.3555 1.3555 1.2552 1.2552 0.6679 0.6679 0.6970 0.6970 0.4891
0.4891 0.4179 0.4179 0.3483 0.3483 0.3566 0.3566 0.2122 0.1234 0.0853
0.0853 0.0718 0.0826 0.0826 0.0173 0.0399 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.62616753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50472017
PAW double counting = 5642.15155898 -5679.68104011
entropy T*S EENTRO = 0.00585062
eigenvalues EBANDS = -1007.24134628
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.66548658 eV
energy without entropy = -60.67133720 energy(sigma->0) = -60.66743679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) : 0.1626769E+01 (-0.2575165E+00)
number of electron 63.0000046 magnetization 1.0043992
augmentation part 9.1166374 magnetization 0.1303642
Broyden mixing:
rms(total) = 0.31910E+00 rms(broyden)= 0.31905E+00
rms(prec ) = 0.39611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5333
2.3530 1.3599 1.3599 1.3562 1.3562 0.7852 0.7852 0.7251 0.7251 0.5044
0.5044 0.5116 0.5116 0.3478 0.3478 0.4059 0.3546 0.3546 0.2080 0.0853
0.0853 0.1233 0.0718 0.0826 0.0826 0.0173 0.0399 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.71399596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55663578
PAW double counting = 5640.71306796 -5678.80716349
entropy T*S EENTRO = 0.00587349
eigenvalues EBANDS = -1005.01407340
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.03871804 eV
energy without entropy = -59.04459153 energy(sigma->0) = -59.04067587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.1109568E+04 (-0.1021873E+04)
number of electron 63.0000033 magnetization 1.0199261
augmentation part 7.4264202 magnetization 1.5014678
Broyden mixing:
rms(total) = 0.10116E+02 rms(broyden)= 0.99411E+01
rms(prec ) = 0.12610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.3529 1.3598 1.3598 1.3558 1.3558 0.7852 0.7852 0.7250 0.7250 0.5044
0.5044 0.5118 0.5118 0.3478 0.3478 0.4058 0.3546 0.3546 0.2080 0.1233
0.0718 0.0853 0.0853 0.0826 0.0826 0.0399 0.0173 0.0000 0.0121 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5958.06471832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60841876
PAW double counting = 5636.44790452 -5668.71594343
entropy T*S EENTRO = -0.03635148
eigenvalues EBANDS = -2120.06728415
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1168.60703652 eV
energy without entropy = -1168.57068505 energy(sigma->0) = -1168.59491936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) : 0.7060992E+03 (-0.9326566E+02)
number of electron 62.9999967 magnetization 1.0196896
augmentation part 7.9568641 magnetization -1.2921513
Broyden mixing:
rms(total) = 0.77561E+01 rms(broyden)= 0.76742E+01
rms(prec ) = 0.92711E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
2.3595 1.3547 1.3547 1.3722 1.3722 0.7875 0.7875 0.7218 0.7218 0.5045
0.5045 0.5117 0.5117 0.3478 0.3478 0.4057 0.3544 0.3544 0.2080 0.1233
0.0853 0.0853 0.0718 0.0826 0.0826 0.0399 0.0173 0.0121 0.0095 0.0016
0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5959.37221627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.55789795
PAW double counting = 5645.94646793 -5679.43166100
entropy T*S EENTRO = -0.03150829
eigenvalues EBANDS = -1416.39775809
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.50784020 eV
energy without entropy = -462.47633191 energy(sigma->0) = -462.49733744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.3771551E+03 (-0.1591007E+02)
number of electron 63.0000072 magnetization 1.0204775
augmentation part 7.1792373 magnetization 0.9295999
Broyden mixing:
rms(total) = 0.10121E+02 rms(broyden)= 0.10058E+02
rms(prec ) = 0.12620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4847
2.3659 1.3607 1.3607 1.3742 1.3742 0.7850 0.7850 0.7235 0.7235 0.5037
0.5037 0.5081 0.5081 0.3478 0.3478 0.4084 0.3543 0.3543 0.2080 0.1233
0.0853 0.0853 0.0718 0.0826 0.0826 0.0399 0.0173 0.0121 0.0095 0.0026
0.0022 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5959.20246500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.95886025
PAW double counting = 5646.65344156 -5679.21923390
entropy T*S EENTRO = -0.01012868
eigenvalues EBANDS = -1795.06434438
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.66293258 eV
energy without entropy = -839.65280389 energy(sigma->0) = -839.65955635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.7781187E+03 (-0.3900523E+03)
number of electron 63.0000037 magnetization 1.1190222
augmentation part 9.1324473 magnetization 0.2516446
Broyden mixing:
rms(total) = 0.22765E+01 rms(broyden)= 0.85808E+00
rms(prec ) = 0.10632E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
2.3662 1.3605 1.3605 1.3747 1.3747 0.7848 0.7848 0.7229 0.7229 0.5036
0.5036 0.5081 0.5081 0.3478 0.3478 0.4087 0.3544 0.3544 0.2080 0.1233
0.0853 0.0853 0.0718 0.0826 0.0826 0.0399 0.0173 0.0052 0.0121 0.0095
0.0023 0.0011 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5960.26230631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.43335906
PAW double counting = 5643.24172364 -5679.36727765
entropy T*S EENTRO = 0.00583719
eigenvalues EBANDS = -1014.81645668
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.54418318 eV
energy without entropy = -61.55002036 energy(sigma->0) = -61.54612891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.2420543E+01 (-0.1466962E+01)
number of electron 63.0000043 magnetization 1.1683685
augmentation part 9.1181046 magnetization 0.2924229
Broyden mixing:
rms(total) = 0.56571E+00 rms(broyden)= 0.39435E+00
rms(prec ) = 0.48820E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4783
2.3684 1.4106 1.4106 1.3266 1.3266 0.7393 0.7393 0.5672 0.7382 0.7382
0.4994 0.4994 0.5215 0.5215 0.3478 0.3478 0.3909 0.3471 0.3471 0.2532
0.2080 0.1233 0.0718 0.0826 0.0826 0.0853 0.0853 0.0399 0.0173 0.0121
0.0095 0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5958.06139987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.46507180
PAW double counting = 5602.09439710 -5640.22485006
entropy T*S EENTRO = 0.00585823
eigenvalues EBANDS = -1005.62365485
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.12364008 eV
energy without entropy = -59.12949831 energy(sigma->0) = -59.12559282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1492
total energy-change (2. order) : 0.2273695E+01 (-0.1796319E+01)
number of electron 63.0000048 magnetization 1.1538628
augmentation part 9.1070492 magnetization 0.2738925
Broyden mixing:
rms(total) = 0.27658E+00 rms(broyden)= 0.26718E+00
rms(prec ) = 0.29711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4807
2.3267 1.3557 1.3557 1.3120 1.3120 0.7991 0.7991 0.7544 0.7544 0.5716
0.5716 0.4834 0.4834 0.4995 0.4995 0.3479 0.3479 0.3519 0.3519 0.3618
0.3618 0.2080 0.0853 0.0853 0.1233 0.0718 0.0826 0.0826 0.0399 0.0173
0.0121 0.0095 0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.10827308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82722642
PAW double counting = 5605.27850129 -5644.40825747
entropy T*S EENTRO = 0.00591762
eigenvalues EBANDS = -1002.66599708
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.84994473 eV
energy without entropy = -56.85586235 energy(sigma->0) = -56.85191727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.4611698E+01 (-0.6048245E+00)
number of electron 63.0000044 magnetization 1.1615462
augmentation part 9.1132872 magnetization 0.2828919
Broyden mixing:
rms(total) = 0.31911E+00 rms(broyden)= 0.31839E+00
rms(prec ) = 0.39295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
2.2390 1.4429 1.4429 1.2312 1.2312 1.0358 1.0358 0.7938 0.7938 0.6327
0.6327 0.4946 0.4946 0.5166 0.5166 0.3478 0.3478 0.3423 0.3423 0.3556
0.3175 0.3175 0.2078 0.0853 0.0853 0.1233 0.0718 0.0826 0.0826 0.0399
0.0173 0.0121 0.0095 0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.29706406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77153511
PAW double counting = 5628.11078544 -5666.82975941
entropy T*S EENTRO = 0.00585123
eigenvalues EBANDS = -1007.44392849
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.46164262 eV
energy without entropy = -61.46749385 energy(sigma->0) = -61.46359303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) :-0.1946611E+00 (-0.3423849E-01)
number of electron 63.0000044 magnetization 1.1519831
augmentation part 9.1139919 magnetization 0.2730232
Broyden mixing:
rms(total) = 0.33754E+00 rms(broyden)= 0.33750E+00
rms(prec ) = 0.41660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
2.1847 1.7008 1.7008 1.3170 1.3170 1.0864 1.0864 0.7497 0.7497 0.6202
0.6202 0.5309 0.5309 0.5054 0.5054 0.3477 0.3477 0.3998 0.3608 0.3608
0.3284 0.3284 0.3263 0.2079 0.0853 0.0853 0.1233 0.0718 0.0826 0.0826
0.0399 0.0173 0.0121 0.0095 0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.12774384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77389764
PAW double counting = 5623.32903073 -5662.02641692
entropy T*S EENTRO = 0.00585061
eigenvalues EBANDS = -1007.83185952
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.65630372 eV
energy without entropy = -61.66215433 energy(sigma->0) = -61.65825393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.3079911E+01 (-0.4662561E+00)
number of electron 63.0000041 magnetization 1.1737832
augmentation part 9.1217932 magnetization 0.2987918
Broyden mixing:
rms(total) = 0.52479E+00 rms(broyden)= 0.52464E+00
rms(prec ) = 0.65877E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.3256 2.3256 2.2530 1.3583 1.2076 1.1252 1.1252 0.7169 0.7169 0.7410
0.7410 0.5801 0.5801 0.4659 0.4659 0.5033 0.5033 0.3478 0.3478 0.3490
0.3490 0.3577 0.3613 0.3613 0.2079 0.1233 0.0853 0.0853 0.0718 0.0826
0.0826 0.0399 0.0173 0.0121 0.0095 0.0004 0.0024 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.06512551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77055503
PAW double counting = 5625.83733749 -5663.37706919
entropy T*S EENTRO = 0.00583352
eigenvalues EBANDS = -1012.12868393
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.73621502 eV
energy without entropy = -64.74204854 energy(sigma->0) = -64.73815953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2228
total energy-change (2. order) :-0.8578661E+03 (-0.7932119E+03)
number of electron 63.0000043 magnetization 1.1454194
augmentation part 7.1996562 magnetization 2.1311886
Broyden mixing:
rms(total) = 0.10200E+02 rms(broyden)= 0.10015E+02
rms(prec ) = 0.12657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
2.3280 2.3280 2.2656 1.2955 1.2781 1.1273 1.1273 0.7159 0.7159 0.7338
0.7338 0.5800 0.5800 0.4654 0.4654 0.5050 0.5050 0.3478 0.3478 0.3489
0.3489 0.3616 0.3616 0.3572 0.2079 0.1233 0.0718 0.0826 0.0826 0.0853
0.0853 0.0399 0.0173 0.0121 0.0095 0.0024 0.0024 0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5956.70838495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.81075566
PAW double counting = 5623.59764659 -5655.32686259
entropy T*S EENTRO = -0.04810663
eigenvalues EBANDS = -1876.14833568
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -922.60235003 eV
energy without entropy = -922.55424340 energy(sigma->0) = -922.58631449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) :-0.7687169E+03 (-0.2652626E+03)
number of electron 63.0000069 magnetization 1.1579282
augmentation part 7.1675694 magnetization 1.1453635
Broyden mixing:
rms(total) = 0.10757E+02 rms(broyden)= 0.10716E+02
rms(prec ) = 0.13220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5275
2.3522 2.3522 2.2732 1.2792 1.2792 1.1301 1.1301 0.7168 0.7168 0.7317
0.7317 0.5749 0.5749 0.5080 0.5080 0.4670 0.4670 0.3478 0.3478 0.3487
0.3487 0.3621 0.3621 0.3558 0.2079 0.1233 0.0853 0.0853 0.0718 0.0826
0.0826 0.0399 0.0173 0.0064 0.0064 0.0121 0.0095 0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5957.70015033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.91607252
PAW double counting = 5615.00684029 -5645.47190071
entropy T*S EENTRO = -0.01579467
eigenvalues EBANDS = -2650.27520616
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1691.31920149 eV
energy without entropy = -1691.30340682 energy(sigma->0) = -1691.31393660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1642499E+04 (-0.1295711E+04)
number of electron 63.0000047 magnetization 1.2186588
augmentation part 9.1087179 magnetization 0.3412171
Broyden mixing:
rms(total) = 0.21983E+01 rms(broyden)= 0.18895E+00
rms(prec ) = 0.21195E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5263
2.4490 2.4490 2.2787 1.3020 1.3020 1.1776 1.1776 0.7228 0.7228 0.7266
0.5786 0.5786 0.6168 0.6168 0.5267 0.4670 0.4670 0.3478 0.3478 0.3484
0.3484 0.3560 0.3560 0.3518 0.2078 0.1233 0.0853 0.0853 0.0718 0.0826
0.0826 0.0583 0.0583 0.0399 0.0173 0.0215 0.0121 0.0095 0.0024 0.0024
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5958.73482200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.25820120
PAW double counting = 5626.27412485 -5663.90684631
entropy T*S EENTRO = 0.00597914
eigenvalues EBANDS = -1002.93728689
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.81971244 eV
energy without entropy = -48.82569158 energy(sigma->0) = -48.82170548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.1033838E+02 (-0.7405951E+00)
number of electron 63.0000045 magnetization 1.1689977
augmentation part 9.1129794 magnetization 0.2881766
Broyden mixing:
rms(total) = 0.49649E+00 rms(broyden)= 0.22395E+00
rms(prec ) = 0.25601E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5517
2.7553 2.7553 2.3260 1.4449 1.4449 1.1187 1.1187 0.8372 0.8372 0.7152
0.7152 0.5975 0.5975 0.5407 0.5407 0.4506 0.4506 0.3478 0.3478 0.3612
0.3612 0.3787 0.3787 0.3487 0.2548 0.2548 0.2079 0.0853 0.0853 0.1233
0.0718 0.0826 0.0826 0.0173 0.0399 0.0388 0.0286 0.0121 0.0095 0.0024
0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.60619136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.81929991
PAW double counting = 5600.66179944 -5638.95673857
entropy T*S EENTRO = 0.00586803
eigenvalues EBANDS = -1008.30306533
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.15809031 eV
energy without entropy = -59.16395834 energy(sigma->0) = -59.16004632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.4610116E+01 (-0.3244974E+01)
number of electron 63.0000050 magnetization 1.1553081
augmentation part 9.1029908 magnetization 0.2720175
Broyden mixing:
rms(total) = 0.43886E+00 rms(broyden)= 0.43158E+00
rms(prec ) = 0.50118E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5490
2.5284 2.3209 2.3209 1.5650 1.5650 1.3859 1.0701 1.0701 0.7599 0.7599
0.7514 0.5768 0.5768 0.5468 0.4882 0.4882 0.4381 0.4381 0.3478 0.3478
0.3928 0.3928 0.3208 0.3208 0.3196 0.3196 0.3026 0.2080 0.1233 0.0853
0.0853 0.0718 0.0826 0.0826 0.0173 0.0399 0.0399 0.0283 0.0121 0.0095
0.0024 0.0024 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.50778249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93828507
PAW double counting = 5604.01265628 -5645.05337162
entropy T*S EENTRO = 0.00600705
eigenvalues EBANDS = -1000.16470634
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.54797448 eV
energy without entropy = -54.55398153 energy(sigma->0) = -54.54997683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4935521E+01 (-0.2090428E+01)
number of electron 63.0000045 magnetization 1.1296581
augmentation part 9.1135063 magnetization 0.2492030
Broyden mixing:
rms(total) = 0.23186E+00 rms(broyden)= 0.23033E+00
rms(prec ) = 0.26619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5638
2.8691 2.5554 2.5554 1.8424 1.1233 1.1233 1.1810 1.1810 0.7497 0.7497
0.7409 0.6399 0.6399 0.5573 0.5573 0.6092 0.4617 0.4617 0.3478 0.3478
0.3938 0.3938 0.3852 0.3498 0.3498 0.2504 0.2504 0.2491 0.2079 0.0853
0.0853 0.1233 0.0718 0.0826 0.0826 0.0173 0.0399 0.0398 0.0283 0.0121
0.0095 0.0004 0.0024 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.36139836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84830915
PAW double counting = 5614.31943026 -5652.09496024
entropy T*S EENTRO = 0.00586164
eigenvalues EBANDS = -1008.42167532
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.48349530 eV
energy without entropy = -59.48935694 energy(sigma->0) = -59.48544918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.5620114E+00 (-0.1579948E+00)
number of electron 63.0000045 magnetization 0.9984689
augmentation part 9.1177460 magnetization 0.1203749
Broyden mixing:
rms(total) = 0.23357E+00 rms(broyden)= 0.23344E+00
rms(prec ) = 0.29049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
3.0892 2.1543 1.6084 1.6084 0.9214 0.9214 1.0080 0.5689 0.5689 0.6176
0.6176 0.6124 0.5481 0.5481 0.4912 0.4912 0.4235 0.4235 0.3983 0.3983
0.4203 0.3548 0.2840 0.2473 0.1876 0.1876 0.1672 0.0749 0.0749 0.0843
0.0594 0.0416 0.0183 0.0221 0.0221 0.0142 0.0032 0.0032 0.0004 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.08399946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80696779
PAW double counting = 5631.72350151 -5669.16437234
entropy T*S EENTRO = 0.00585301
eigenvalues EBANDS = -1009.55439478
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.04550670 eV
energy without entropy = -60.05135971 energy(sigma->0) = -60.04745770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1428
total energy-change (2. order) : 0.8877942E+01 (-0.7156542E+01)
number of electron 63.0000051 magnetization 1.0118008
augmentation part 9.1059912 magnetization 0.1342972
Broyden mixing:
rms(total) = 0.45956E+00 rms(broyden)= 0.45927E+00
rms(prec ) = 0.57180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
3.5814 1.9446 1.6977 1.6977 0.8768 0.8768 0.9338 0.5758 0.5758 0.7718
0.6916 0.6916 0.4827 0.4827 0.5833 0.5833 0.4642 0.4642 0.4123 0.4123
0.4358 0.4358 0.2910 0.2910 0.2079 0.2079 0.2445 0.1527 0.0749 0.0749
0.0869 0.0650 0.0396 0.0178 0.0206 0.0206 0.0143 0.0028 0.0028 0.0004
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.10630524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63036078
PAW double counting = 5640.86751329 -5679.70368599
entropy T*S EENTRO = 0.00645146
eigenvalues EBANDS = -999.08283650
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.16756463 eV
energy without entropy = -51.17401609 energy(sigma->0) = -51.16971511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.1041265E+02 (-0.4935459E+01)
number of electron 63.0000043 magnetization 0.9736116
augmentation part 9.1220474 magnetization 0.0981605
Broyden mixing:
rms(total) = 0.38141E+00 rms(broyden)= 0.38093E+00
rms(prec ) = 0.48426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5329
3.5160 1.9949 1.9949 1.8918 0.8594 0.8594 0.9064 0.5776 0.5776 0.6893
0.6893 0.6923 0.6923 0.5231 0.5231 0.5131 0.5131 0.4707 0.4707 0.3821
0.3821 0.4487 0.4013 0.2807 0.2807 0.2208 0.2208 0.2360 0.1336 0.0828
0.0828 0.0870 0.0603 0.0403 0.0179 0.0217 0.0217 0.0144 0.0026 0.0026
0.0004 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.02682949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64373485
PAW double counting = 5638.87703532 -5676.43528383
entropy T*S EENTRO = 0.00585326
eigenvalues EBANDS = -1010.86566645
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.58021877 eV
energy without entropy = -61.58607203 energy(sigma->0) = -61.58216985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1586708E+03 (-0.1366957E+03)
number of electron 63.0000057 magnetization 0.9247824
augmentation part 8.2547788 magnetization 3.2851790
Broyden mixing:
rms(total) = 0.70029E+01 rms(broyden)= 0.68677E+01
rms(prec ) = 0.79239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
3.5093 2.0488 2.0488 1.8190 1.0132 0.8577 0.8577 0.5861 0.5861 0.6968
0.6968 0.6815 0.6815 0.5164 0.5164 0.5225 0.5225 0.4650 0.4650 0.3883
0.3883 0.4350 0.3978 0.3169 0.3169 0.2066 0.2066 0.2324 0.1641 0.0750
0.0750 0.0842 0.0700 0.0396 0.0179 0.0213 0.0213 0.0100 0.0100 0.0032
0.0032 0.0009 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5955.47586857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62022350
PAW double counting = 5639.53800926 -5677.11200138
entropy T*S EENTRO = -0.03312181
eigenvalues EBANDS = -1169.00922134
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.25104276 eV
energy without entropy = -220.21792096 energy(sigma->0) = -220.24000216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1702970E+03 (-0.5486333E+03)
number of electron 63.0000047 magnetization 0.9074486
augmentation part 9.0997249 magnetization 0.0581261
Broyden mixing:
rms(total) = 0.11001E+01 rms(broyden)= 0.16228E+00
rms(prec ) = 0.20038E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5180
3.5878 2.0508 2.0508 1.8424 1.0118 0.8355 0.8355 0.6602 0.6602 0.6681
0.6681 0.6684 0.6684 0.4909 0.4909 0.5243 0.5243 0.4572 0.4572 0.3889
0.3889 0.4179 0.4179 0.3337 0.3337 0.2051 0.2051 0.2272 0.1604 0.0877
0.0877 0.0797 0.0797 0.0513 0.0513 0.0396 0.0184 0.0215 0.0215 0.0128
0.0024 0.0024 0.0044 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5956.20479580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.51306173
PAW double counting = 5639.20373919 -5676.79391231
entropy T*S EENTRO = 0.00586796
eigenvalues EBANDS = -1001.89897255
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.95407420 eV
energy without entropy = -49.95994216 energy(sigma->0) = -49.95603019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.5993104E+03 (-0.5670573E+03)
number of electron 63.0000049 magnetization 1.0195458
augmentation part 8.0526980 magnetization 0.8357078
Broyden mixing:
rms(total) = 0.72640E+01 rms(broyden)= 0.71428E+01
rms(prec ) = 0.82205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
2.2804 1.4492 1.4492 0.9055 0.9055 1.0024 0.7740 0.7740 0.7565 0.5839
0.5839 0.4931 0.4931 0.5324 0.4661 0.3546 0.3546 0.4087 0.3609 0.3609
0.2539 0.2539 0.1069 0.1069 0.1211 0.1211 0.0962 0.0453 0.0453 0.0331
0.0331 0.0174 0.0338 0.0144 0.0144 0.0157 0.0027 0.0027 0.0022 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.62816284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77386411
PAW double counting = 5642.84267722 -5680.42248951
entropy T*S EENTRO = 0.00622067
eigenvalues EBANDS = -1600.05749527
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -649.26444804 eV
energy without entropy = -649.27066872 energy(sigma->0) = -649.26652160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.6064000E+03 (-0.3542898E+03)
number of electron 63.0000046 magnetization 1.0367524
augmentation part 8.7851852 magnetization 0.2637860
Broyden mixing:
rms(total) = 0.12316E+01 rms(broyden)= 0.65487E+00
rms(prec ) = 0.74741E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4072
2.2613 1.4608 1.4608 0.9206 0.9206 1.0098 0.7693 0.7693 0.7321 0.5839
0.5839 0.5457 0.4862 0.4862 0.4676 0.3525 0.3525 0.4089 0.3706 0.3706
0.2558 0.2558 0.1521 0.0976 0.0976 0.1123 0.1123 0.0790 0.0438 0.0438
0.0168 0.0213 0.0213 0.0179 0.0179 0.0165 0.0099 0.0046 0.0046 0.0008
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.67213156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.01312172
PAW double counting = 5638.44395065 -5675.91441641
entropy T*S EENTRO = -0.01845093
eigenvalues EBANDS = -996.93748260
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.86447156 eV
energy without entropy = -42.84602063 energy(sigma->0) = -42.85832125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1497041E+02 (-0.1081207E+02)
number of electron 63.0000047 magnetization 1.0475741
augmentation part 9.1030111 magnetization 0.1472714
Broyden mixing:
rms(total) = 0.27711E+00 rms(broyden)= 0.17696E+00
rms(prec ) = 0.23048E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4200
2.2785 1.4567 1.4567 0.9268 0.9268 1.0200 0.7822 0.7822 0.7715 0.5903
0.5903 0.5074 0.5074 0.4860 0.4860 0.5368 0.4756 0.3215 0.3215 0.4099
0.3726 0.3726 0.2123 0.2123 0.1897 0.1072 0.1072 0.0977 0.0799 0.0459
0.0459 0.0174 0.0362 0.0252 0.0252 0.0248 0.0153 0.0088 0.0025 0.0025
0.0004 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5951.78962646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84063275
PAW double counting = 5635.59462282 -5672.98196730
entropy T*S EENTRO = 0.00585463
eigenvalues EBANDS = -1010.72533194
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.83487792 eV
energy without entropy = -57.84073256 energy(sigma->0) = -57.83682947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.9778953E+01 (-0.1221212E+02)
number of electron 63.0000051 magnetization 0.9726144
augmentation part 9.1188970 magnetization 0.2739716
Broyden mixing:
rms(total) = 0.55253E+00 rms(broyden)= 0.55135E+00
rms(prec ) = 0.69453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4349
1.8303 1.8303 1.7036 1.2800 0.9197 0.9197 0.7117 0.7117 0.6971 0.6971
0.6368 0.6368 0.5932 0.5932 0.4893 0.4893 0.4623 0.4623 0.3207 0.3207
0.4039 0.3634 0.3634 0.2141 0.2141 0.2037 0.1034 0.1034 0.0971 0.0798
0.0177 0.0396 0.0396 0.0343 0.0343 0.0253 0.0253 0.0151 0.0090 0.0026
0.0026 0.0004 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.27503878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61184548
PAW double counting = 5636.72474917 -5674.75677922
entropy T*S EENTRO = -0.00735259
eigenvalues EBANDS = -999.57428660
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.05592496 eV
energy without entropy = -48.04857238 energy(sigma->0) = -48.05347410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1596
total energy-change (2. order) :-0.1021693E+02 (-0.5084121E+01)
number of electron 63.0000046 magnetization 1.0125897
augmentation part 9.1226787 magnetization 0.1343765
Broyden mixing:
rms(total) = 0.26355E+00 rms(broyden)= 0.26283E+00
rms(prec ) = 0.30891E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
1.8808 1.8808 1.5416 1.5416 0.9733 0.9733 0.7381 0.7381 0.6385 0.6385
0.6208 0.6208 0.5983 0.5983 0.5502 0.5502 0.4582 0.4582 0.3110 0.3110
0.4169 0.3751 0.3751 0.2386 0.2386 0.2578 0.1858 0.1025 0.1025 0.1101
0.0862 0.0176 0.0369 0.0369 0.0263 0.0263 0.0352 0.0352 0.0156 0.0091
0.0025 0.0025 0.0004 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.59923826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53269961
PAW double counting = 5638.28009128 -5675.67838002
entropy T*S EENTRO = 0.00588362
eigenvalues EBANDS = -1010.03484481
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.27285100 eV
energy without entropy = -58.27873461 energy(sigma->0) = -58.27481220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.9731790E+00 (-0.7083481E+00)
number of electron 63.0000047 magnetization 1.0034615
augmentation part 9.1225556 magnetization 0.1293769
Broyden mixing:
rms(total) = 0.14092E+00 rms(broyden)= 0.14073E+00
rms(prec ) = 0.18618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4280
1.5371 1.3911 1.3911 1.1193 1.1193 0.8639 0.8639 0.7500 0.7500 0.7393
0.6181 0.6181 0.5236 0.4553 0.4553 0.4169 0.4169 0.3203 0.3203 0.4647
0.3868 0.3868 0.2474 0.1846 0.1846 0.1635 0.0857 0.0857 0.0703 0.0317
0.0317 0.0415 0.0415 0.0228 0.0106 0.0032 0.0032 0.0008 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.00800112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55759689
PAW double counting = 5637.33734382 -5674.77257716
entropy T*S EENTRO = 0.00586727
eigenvalues EBANDS = -1009.64083924
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.29967197 eV
energy without entropy = -57.30553923 energy(sigma->0) = -57.30162772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1042387E+02 (-0.3057568E+03)
number of electron 63.0000047 magnetization 1.0017965
augmentation part 9.2097617 magnetization 0.5523972
Broyden mixing:
rms(total) = 0.93262E+00 rms(broyden)= 0.93191E+00
rms(prec ) = 0.13268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
1.5363 1.4428 1.4428 1.0878 1.0878 0.8754 0.8754 0.7760 0.7760 0.7095
0.6243 0.5217 0.5217 0.3989 0.3989 0.4503 0.4503 0.2612 0.2612 0.4779
0.4596 0.3866 0.2189 0.2189 0.2474 0.2304 0.1478 0.0664 0.0664 0.0330
0.0330 0.0406 0.0406 0.0393 0.0214 0.0102 0.0036 0.0036 0.0007 0.0007
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.08230072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.59839650
PAW double counting = 5636.23349238 -5676.13242064
entropy T*S EENTRO = -0.03817799
eigenvalues EBANDS = -996.67572926
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.87580215 eV
energy without entropy = -46.83762416 energy(sigma->0) = -46.86307616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.4629938E+01 (-0.5112852E+01)
number of electron 63.0000050 magnetization 1.0225497
augmentation part 9.1106671 magnetization 0.1431580
Broyden mixing:
rms(total) = 0.35959E+00 rms(broyden)= 0.35859E+00
rms(prec ) = 0.45334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4367
1.6253 1.4554 1.4554 1.3078 1.3078 0.8809 0.8809 0.7493 0.7493 0.7643
0.6389 0.5731 0.5731 0.5077 0.5077 0.4749 0.4749 0.4000 0.4000 0.3148
0.3148 0.3939 0.3939 0.2262 0.2074 0.1740 0.1740 0.0764 0.0764 0.0792
0.0294 0.0294 0.0437 0.0371 0.0182 0.0101 0.0069 0.0034 0.0034 0.0015
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.14277190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61587307
PAW double counting = 5636.31718005 -5673.90588173
entropy T*S EENTRO = 0.00606914
eigenvalues EBANDS = -1003.61714620
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.50573999 eV
energy without entropy = -51.51180914 energy(sigma->0) = -51.50776304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1490494E+01 (-0.1021916E+01)
number of electron 63.0000051 magnetization 1.0335888
augmentation part 9.1150612 magnetization 0.1467277
Broyden mixing:
rms(total) = 0.49547E+00 rms(broyden)= 0.49544E+00
rms(prec ) = 0.62041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
1.6585 1.5138 1.5138 1.3245 1.3245 0.8722 0.8722 0.7672 0.7672 0.7794
0.7318 0.5905 0.5905 0.5241 0.5241 0.3268 0.3268 0.4095 0.4095 0.4449
0.4449 0.4166 0.4166 0.2989 0.2306 0.2306 0.1874 0.1874 0.0711 0.0711
0.0529 0.0529 0.0313 0.0313 0.0377 0.0165 0.0109 0.0061 0.0040 0.0040
0.0009 0.0009 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.04316271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60348257
PAW double counting = 5634.50937536 -5672.36783604
entropy T*S EENTRO = 0.00603691
eigenvalues EBANDS = -1001.94407967
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.01524601 eV
energy without entropy = -50.02128293 energy(sigma->0) = -50.01725832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5350488E+02 (-0.3799120E+02)
number of electron 63.0000071 magnetization 1.0399547
augmentation part 8.1857082 magnetization -1.2780888
Broyden mixing:
rms(total) = 0.63168E+01 rms(broyden)= 0.62062E+01
rms(prec ) = 0.72422E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
1.6591 1.5648 1.5648 1.2656 1.2656 0.8775 0.8775 0.7797 0.7797 0.7808
0.7640 0.6085 0.6085 0.5183 0.5183 0.3425 0.3425 0.4081 0.4081 0.4050
0.4050 0.4368 0.4368 0.2965 0.2241 0.2241 0.1870 0.1870 0.0718 0.0718
0.0513 0.0513 0.0312 0.0312 0.0382 0.0127 0.0127 0.0067 0.0042 0.0042
0.0027 0.0027 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.04193721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57528744
PAW double counting = 5633.44066871 -5670.91860194
entropy T*S EENTRO = -0.02738227
eigenvalues EBANDS = -1055.76909877
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.52012646 eV
energy without entropy = -103.49274420 energy(sigma->0) = -103.51099904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.5552045E+02 (-0.1700486E+04)
number of electron 63.0000044 magnetization 0.8395851
augmentation part 9.2020914 magnetization 1.7879381
Broyden mixing:
rms(total) = 0.13101E+01 rms(broyden)= 0.91236E+00
rms(prec ) = 0.11608E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.2669 0.9457 0.9457 0.9870 0.8654 0.8654 0.9358 0.6644 0.6644 0.7363
0.6945 0.4627 0.4627 0.3819 0.3819 0.5267 0.4780 0.3894 0.3379 0.3379
0.2830 0.2830 0.1596 0.1092 0.1092 0.0340 0.0340 0.0460 0.0337 0.0337
0.0261 0.0261 0.0103 0.0060 0.0060 0.0021 0.0021 0.0006 0.0008 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.20156813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.60895979
PAW double counting = 5633.27394876 -5670.68412985
entropy T*S EENTRO = 0.00852454
eigenvalues EBANDS = -1003.22635140
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.99967872 eV
energy without entropy = -48.00820326 energy(sigma->0) = -48.00252023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1128337E+02 (-0.3108128E+01)
number of electron 63.0000044 magnetization 0.9446807
augmentation part 9.1188057 magnetization 0.0634067
Broyden mixing:
rms(total) = 0.42205E+00 rms(broyden)= 0.37158E+00
rms(prec ) = 0.45309E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3996
2.3028 1.2148 0.9331 0.9331 0.8958 0.8958 0.9236 0.7499 0.7499 0.6731
0.5722 0.5722 0.3806 0.3806 0.4699 0.4699 0.4847 0.4847 0.3799 0.3451
0.3451 0.3116 0.3116 0.0896 0.0896 0.0873 0.0445 0.0445 0.0625 0.0625
0.0335 0.0335 0.0188 0.0120 0.0120 0.0004 0.0008 0.0008 0.0028 0.0028
0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.77172147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84044212
PAW double counting = 5641.30954523 -5678.79083392
entropy T*S EENTRO = 0.00586658
eigenvalues EBANDS = -1010.09728875
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.28305263 eV
energy without entropy = -59.28891921 energy(sigma->0) = -59.28500816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1122970E+02 (-0.2819035E+02)
number of electron 63.0000049 magnetization 0.9747634
augmentation part 9.1567993 magnetization 0.0393824
Broyden mixing:
rms(total) = 0.69181E+00 rms(broyden)= 0.69083E+00
rms(prec ) = 0.89510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
1.8410 1.2447 1.2447 0.9916 0.9916 0.8419 0.8419 0.7604 0.6508 0.6508
0.6962 0.6962 0.4860 0.4860 0.3628 0.3628 0.5124 0.4666 0.4666 0.2807
0.2807 0.3652 0.3470 0.3326 0.1379 0.1379 0.0779 0.0272 0.0542 0.0155
0.0155 0.0371 0.0371 0.0305 0.0175 0.0175 0.0053 0.0053 0.0011 0.0004
0.0035 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.79484091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.61746982
PAW double counting = 5638.14297563 -5677.34599441
entropy T*S EENTRO = 0.01777725
eigenvalues EBANDS = -996.91167999
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.05335503 eV
energy without entropy = -48.07113228 energy(sigma->0) = -48.05928078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.1020395E+02 (-0.7238233E+01)
number of electron 63.0000046 magnetization 0.9952264
augmentation part 9.1155908 magnetization 0.1170391
Broyden mixing:
rms(total) = 0.21553E+00 rms(broyden)= 0.21416E+00
rms(prec ) = 0.26691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4100
1.8483 1.2094 1.2094 1.0827 0.8840 0.8840 0.7455 0.7455 0.8119 0.8119
0.7553 0.5896 0.5896 0.4071 0.4071 0.5994 0.4598 0.4598 0.4907 0.3536
0.3536 0.3752 0.3355 0.3355 0.2614 0.1238 0.1238 0.0493 0.0683 0.0683
0.0360 0.0360 0.0253 0.0253 0.0184 0.0184 0.0162 0.0052 0.0052 0.0037
0.0003 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.21366626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60840688
PAW double counting = 5637.40460479 -5675.00936665
entropy T*S EENTRO = 0.00586403
eigenvalues EBANDS = -1009.27409028
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.25730992 eV
energy without entropy = -58.26317395 energy(sigma->0) = -58.25926460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) : 0.5123491E+01 (-0.2618640E+01)
number of electron 63.0000050 magnetization 0.9895003
augmentation part 9.1065944 magnetization 0.1126038
Broyden mixing:
rms(total) = 0.33861E+00 rms(broyden)= 0.33845E+00
rms(prec ) = 0.40403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4148
2.0721 1.1495 1.1495 1.1551 0.7031 0.7031 0.8819 0.8819 0.8129 0.8129
0.7796 0.5719 0.5719 0.4322 0.4322 0.5600 0.5600 0.4598 0.4598 0.3645
0.3645 0.4529 0.4113 0.3654 0.2660 0.2660 0.1308 0.1308 0.0682 0.0682
0.0224 0.0224 0.0338 0.0338 0.0275 0.0275 0.0124 0.0153 0.0068 0.0068
0.0033 0.0005 0.0005 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.03014872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58506166
PAW double counting = 5635.50001322 -5673.67648412
entropy T*S EENTRO = 0.00593799
eigenvalues EBANDS = -1003.73913684
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.13381924 eV
energy without entropy = -53.13975723 energy(sigma->0) = -53.13579857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.5572824E+00 (-0.4289010E+01)
number of electron 63.0000049 magnetization 0.9838830
augmentation part 9.1084431 magnetization 0.0977026
Broyden mixing:
rms(total) = 0.41009E+00 rms(broyden)= 0.40996E+00
rms(prec ) = 0.44846E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
1.8094 1.1383 1.0274 1.0274 1.0085 0.6454 0.6454 0.7441 0.7441 0.7001
0.7001 0.5545 0.5545 0.5853 0.5853 0.2403 0.2403 0.4446 0.4446 0.4865
0.4330 0.3151 0.3151 0.3720 0.1744 0.1127 0.0682 0.0581 0.0581 0.0189
0.0189 0.0124 0.0124 0.0136 0.0136 0.0069 0.0020 0.0020 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.03508912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.56499584
PAW double counting = 5634.74732239 -5672.30144187
entropy T*S EENTRO = 0.00644531
eigenvalues EBANDS = -1004.89427177
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.69110165 eV
energy without entropy = -53.69754696 energy(sigma->0) = -53.69325008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1572
total energy-change (2. order) :-0.6712743E+01 (-0.3648701E+01)
number of electron 63.0000045 magnetization 1.0148691
augmentation part 9.1198931 magnetization 0.1361532
Broyden mixing:
rms(total) = 0.30655E+00 rms(broyden)= 0.30624E+00
rms(prec ) = 0.39329E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
1.8676 1.2292 0.9552 0.9552 0.7571 0.7571 0.8868 0.7068 0.7068 0.7286
0.7286 0.6628 0.4942 0.4942 0.5888 0.5888 0.5072 0.3982 0.3982 0.4410
0.4410 0.4356 0.3551 0.2329 0.2329 0.1710 0.1710 0.0666 0.0503 0.0503
0.0199 0.0199 0.0136 0.0136 0.0108 0.0108 0.0090 0.0018 0.0018 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.00801570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52983821
PAW double counting = 5633.49695392 -5670.94530689
entropy T*S EENTRO = 0.00585469
eigenvalues EBANDS = -1011.70410694
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40384514 eV
energy without entropy = -60.40969983 energy(sigma->0) = -60.40579670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.9578972E+00 (-0.1716977E+00)
number of electron 63.0000046 magnetization 1.0201498
augmentation part 9.1184045 magnetization 0.1407418
Broyden mixing:
rms(total) = 0.21291E+00 rms(broyden)= 0.21290E+00
rms(prec ) = 0.28493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4337
1.8985 1.2720 0.9890 0.9890 0.8193 0.8193 0.9705 0.7908 0.7908 0.7278
0.7278 0.6934 0.5260 0.5260 0.5768 0.5595 0.5595 0.4818 0.4357 0.4357
0.4369 0.3650 0.3650 0.2293 0.2293 0.3531 0.1850 0.1850 0.0656 0.0535
0.0535 0.0231 0.0231 0.0144 0.0144 0.0106 0.0077 0.0077 0.0018 0.0018
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.81176543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53531981
PAW double counting = 5631.34812817 -5668.81847267
entropy T*S EENTRO = 0.00586320
eigenvalues EBANDS = -1010.92595855
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.44594791 eV
energy without entropy = -59.45181111 energy(sigma->0) = -59.44790231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) :-0.3239262E+00 (-0.1088900E-01)
number of electron 63.0000046 magnetization 1.0245563
augmentation part 9.1184718 magnetization 0.1458407
Broyden mixing:
rms(total) = 0.23391E+00 rms(broyden)= 0.23391E+00
rms(prec ) = 0.31176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4568
1.9126 1.5857 1.1803 0.9933 0.9933 0.8418 0.8418 0.8090 0.8090 0.7485
0.7485 0.7063 0.5509 0.5509 0.6251 0.6251 0.5469 0.5469 0.4336 0.4336
0.4869 0.4146 0.4146 0.4362 0.2260 0.2260 0.3393 0.1830 0.1562 0.0661
0.0533 0.0533 0.0226 0.0226 0.0145 0.0145 0.0106 0.0074 0.0074 0.0018
0.0018 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5952.90460322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52904033
PAW double counting = 5630.72039290 -5668.20313435
entropy T*S EENTRO = 0.00585874
eigenvalues EBANDS = -1011.13836613
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.76987415 eV
energy without entropy = -59.77573289 energy(sigma->0) = -59.77182706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1648859E+01 (-0.1206313E+00)
number of electron 63.0000047 magnetization 1.0260152
augmentation part 9.1150395 magnetization 0.1460237
Broyden mixing:
rms(total) = 0.17573E+00 rms(broyden)= 0.17569E+00
rms(prec ) = 0.23743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4726
2.0379 1.7786 1.3046 0.9968 0.9968 0.8161 0.8161 0.8927 0.8927 0.7288
0.7288 0.7218 0.5545 0.5545 0.6525 0.6525 0.5569 0.5569 0.5228 0.5228
0.4466 0.4466 0.4586 0.4067 0.4067 0.2293 0.2293 0.3488 0.1799 0.0715
0.0715 0.0654 0.0389 0.0281 0.0281 0.0132 0.0132 0.0101 0.0070 0.0070
0.0029 0.0004 0.0004 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.04325395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51975265
PAW double counting = 5630.09833292 -5667.68960009
entropy T*S EENTRO = 0.00587619
eigenvalues EBANDS = -1009.23306063
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.12101534 eV
energy without entropy = -58.12689153 energy(sigma->0) = -58.12297407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1663814E+00 (-0.6156222E-01)
number of electron 63.0000047 magnetization 1.0240299
augmentation part 9.1155346 magnetization 0.1464412
Broyden mixing:
rms(total) = 0.18258E+00 rms(broyden)= 0.18256E+00
rms(prec ) = 0.24593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4475
2.3254 1.5506 1.0010 1.0010 0.9701 0.9701 0.6891 0.6891 0.7218 0.7218
0.6768 0.6768 0.2516 0.2516 0.4609 0.4609 0.3636 0.3636 0.5985 0.5985
0.5883 0.5408 0.4534 0.3604 0.2676 0.0608 0.0608 0.0623 0.0261 0.0330
0.0330 0.0341 0.0106 0.0106 0.0062 0.0062 0.0004 0.0012 0.0012 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.14949087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51767378
PAW double counting = 5630.00418346 -5667.69698975
entropy T*S EENTRO = 0.00586508
eigenvalues EBANDS = -1009.18957597
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.28739670 eV
energy without entropy = -58.29326177 energy(sigma->0) = -58.28935172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.2716627E+00 (-0.1244824E-01)
number of electron 63.0000047 magnetization 1.0250429
augmentation part 9.1159452 magnetization 0.1464554
Broyden mixing:
rms(total) = 0.18752E+00 rms(broyden)= 0.18752E+00
rms(prec ) = 0.25400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4594
2.4278 1.5816 1.0115 1.0115 0.9839 0.9839 0.7637 0.7637 0.8114 0.8114
0.6951 0.6951 0.6535 0.5820 0.5820 0.4496 0.4496 0.5232 0.5232 0.4542
0.3367 0.3367 0.3782 0.1954 0.1954 0.2512 0.0741 0.0614 0.0614 0.0618
0.0382 0.0243 0.0243 0.0108 0.0108 0.0070 0.0019 0.0019 0.0003 0.0002
0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.05341319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51800547
PAW double counting = 5630.30612209 -5667.92094650
entropy T*S EENTRO = 0.00586568
eigenvalues EBANDS = -1009.63563057
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.55905945 eV
energy without entropy = -58.56492512 energy(sigma->0) = -58.56101467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5857115E-01 (-0.6815397E-03)
number of electron 63.0000047 magnetization 1.0233465
augmentation part 9.1161520 magnetization 0.1449599
Broyden mixing:
rms(total) = 0.19346E+00 rms(broyden)= 0.19346E+00
rms(prec ) = 0.25991E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
2.4126 1.5720 1.0093 1.0093 1.0426 1.0426 0.7863 0.7863 0.8229 0.8229
0.6935 0.6935 0.6490 0.5815 0.5815 0.3753 0.3753 0.4438 0.4438 0.2102
0.2102 0.5184 0.5184 0.4692 0.3767 0.4037 0.2581 0.0674 0.0619 0.0619
0.0613 0.0371 0.0268 0.0268 0.0113 0.0113 0.0071 0.0019 0.0019 0.0003
0.0001 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.04169768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51498153
PAW double counting = 5630.28975268 -5667.90527644
entropy T*S EENTRO = 0.00586410
eigenvalues EBANDS = -1009.70219235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61763060 eV
energy without entropy = -58.62349470 energy(sigma->0) = -58.61958530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) : 0.2496291E+00 (-0.3330152E-02)
number of electron 63.0000047 magnetization 1.0108069
augmentation part 9.1155772 magnetization 0.1321811
Broyden mixing:
rms(total) = 0.18234E+00 rms(broyden)= 0.18234E+00
rms(prec ) = 0.24724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5036
2.7880 1.4666 1.1680 1.1680 1.1845 1.1845 0.9259 0.9259 0.6900 0.6900
0.8101 0.8101 0.7077 0.7077 0.6529 0.4500 0.4500 0.5696 0.5493 0.5493
0.4777 0.4777 0.3820 0.3820 0.3788 0.2035 0.2035 0.2596 0.1794 0.0605
0.0487 0.0487 0.0353 0.0132 0.0132 0.0117 0.0117 0.0116 0.0031 0.0031
0.0025 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.07911184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51534907
PAW double counting = 5630.36066898 -5667.99207727
entropy T*S EENTRO = 0.00586721
eigenvalues EBANDS = -1009.39963518
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.36800146 eV
energy without entropy = -58.37386867 energy(sigma->0) = -58.36995720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.6289385E+01 (-0.5417537E+02)
number of electron 63.0000048 magnetization 1.0062074
augmentation part 9.1350532 magnetization 0.5963204
Broyden mixing:
rms(total) = 0.49687E+00 rms(broyden)= 0.49670E+00
rms(prec ) = 0.53988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
2.8387 1.5392 1.1595 1.1595 1.2049 1.2049 0.9280 0.9280 0.6920 0.6920
0.8060 0.8060 0.7193 0.7193 0.6582 0.4486 0.4486 0.5746 0.5442 0.5442
0.4770 0.4770 0.3778 0.3778 0.3795 0.1860 0.1860 0.2543 0.1701 0.1701
0.0495 0.0495 0.0331 0.0097 0.0166 0.0166 0.0153 0.0096 0.0096 0.0030
0.0030 0.0022 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.36441075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51794876
PAW double counting = 5630.92185116 -5668.50655285
entropy T*S EENTRO = -0.04014499
eigenvalues EBANDS = -1002.82824495
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.07861605 eV
energy without entropy = -52.03847105 energy(sigma->0) = -52.06523438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.7696788E+01 (-0.5994397E+01)
number of electron 63.0000045 magnetization 1.0156992
augmentation part 9.1183412 magnetization 0.1391128
Broyden mixing:
rms(total) = 0.31762E+00 rms(broyden)= 0.31729E+00
rms(prec ) = 0.40703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4980
2.3667 1.5105 1.3461 1.3461 1.0488 1.0488 0.8650 0.6248 0.6248 0.6772
0.6772 0.7664 0.6889 0.6889 0.6738 0.6017 0.5553 0.5553 0.4675 0.4675
0.3942 0.3509 0.2947 0.2947 0.1867 0.1867 0.1004 0.1004 0.1235 0.1235
0.0833 0.0278 0.0075 0.0075 0.0117 0.0117 0.0000 0.0003 0.0063 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.38633942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.52247821
PAW double counting = 5630.63100005 -5668.21130800
entropy T*S EENTRO = 0.00585574
eigenvalues EBANDS = -1010.55802786
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.77540371 eV
energy without entropy = -59.78125945 energy(sigma->0) = -59.77735562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) :-0.2622824E+00 (-0.1440142E+00)
number of electron 63.0000046 magnetization 1.0033145
augmentation part 9.1203516 magnetization 0.1269072
Broyden mixing:
rms(total) = 0.29295E+00 rms(broyden)= 0.29293E+00
rms(prec ) = 0.39065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5194
2.4551 1.6213 1.4244 1.4244 1.1368 1.1368 0.9419 0.6784 0.6784 0.6002
0.6002 0.7672 0.7133 0.7133 0.6916 0.6647 0.6101 0.5409 0.5409 0.4940
0.4940 0.3839 0.3839 0.3316 0.2455 0.2455 0.1480 0.1480 0.0897 0.0897
0.1049 0.1049 0.0374 0.0091 0.0091 0.0122 0.0122 0.0002 0.0003 0.0063
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.39145456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.44646498
PAW double counting = 5629.56814030 -5667.01007091
entropy T*S EENTRO = 0.00585314
eigenvalues EBANDS = -1010.87755661
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.03768610 eV
energy without entropy = -60.04353924 energy(sigma->0) = -60.03963715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.5762047E+00 (-0.1001483E-01)
number of electron 63.0000045 magnetization 1.0051049
augmentation part 9.1203089 magnetization 0.1286056
Broyden mixing:
rms(total) = 0.32328E+00 rms(broyden)= 0.32328E+00
rms(prec ) = 0.42782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5495
2.4964 1.7460 1.7460 1.3340 1.3340 1.1597 1.1597 0.9087 0.6860 0.6860
0.6452 0.6452 0.7368 0.7051 0.6778 0.6778 0.6488 0.5118 0.5118 0.6059
0.5504 0.5504 0.3862 0.3862 0.3338 0.2506 0.1744 0.1744 0.1430 0.1430
0.0894 0.0894 0.0928 0.0375 0.0088 0.0088 0.0122 0.0122 0.0004 0.0004
0.0043 0.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.53834521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.45783489
PAW double counting = 5630.95271982 -5668.41589994
entropy T*S EENTRO = 0.00585115
eigenvalues EBANDS = -1011.29698905
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61389076 eV
energy without entropy = -60.61974191 energy(sigma->0) = -60.61584114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.5677145E-01 (-0.4050859E-02)
number of electron 63.0000045 magnetization 1.0022352
augmentation part 9.1198529 magnetization 0.1248284
Broyden mixing:
rms(total) = 0.31718E+00 rms(broyden)= 0.31718E+00
rms(prec ) = 0.42054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5651
2.4445 2.4445 1.6240 1.2936 1.1627 1.1627 1.1612 1.1143 0.6988 0.6988
0.6280 0.6280 0.7153 0.7153 0.7275 0.7275 0.5232 0.5232 0.6384 0.6384
0.6045 0.5461 0.5461 0.3499 0.3499 0.3776 0.2571 0.1656 0.1656 0.1579
0.1579 0.0901 0.0901 0.0816 0.0398 0.0125 0.0125 0.0080 0.0080 0.0004
0.0004 0.0058 0.0037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.63405346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46410842
PAW double counting = 5631.95412672 -5669.40278947
entropy T*S EENTRO = 0.00585278
eigenvalues EBANDS = -1011.16530186
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55711930 eV
energy without entropy = -60.56297208 energy(sigma->0) = -60.55907023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1451911E+02 (-0.3178722E+03)
number of electron 63.0000047 magnetization 1.0002707
augmentation part 9.2094069 magnetization 0.4244018
Broyden mixing:
rms(total) = 0.88126E+00 rms(broyden)= 0.88034E+00
rms(prec ) = 0.12570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5614
2.5045 2.5045 1.6285 1.3987 1.2440 1.2440 1.0301 1.0301 0.7104 0.7104
0.7184 0.7184 0.5579 0.5579 0.7281 0.7100 0.6038 0.6038 0.6490 0.6165
0.5664 0.5512 0.5512 0.2543 0.2543 0.3433 0.3433 0.4056 0.3246 0.1391
0.1391 0.0807 0.0807 0.0692 0.0692 0.0210 0.0069 0.0083 0.0083 0.0045
0.0045 0.0018 0.0001 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.84194968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.47610492
PAW double counting = 5632.38437025 -5672.50998145
entropy T*S EENTRO = -0.03130848
eigenvalues EBANDS = -993.73617916
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.03800603 eV
energy without entropy = -46.00669755 energy(sigma->0) = -46.02756987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.2730345E+03 (-0.2655529E+03)
number of electron 63.0000062 magnetization 1.0028900
augmentation part 8.3689245 magnetization -1.0741191
Broyden mixing:
rms(total) = 0.69115E+01 rms(broyden)= 0.67689E+01
rms(prec ) = 0.78526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
2.7184 2.3665 1.5955 1.0823 1.0823 0.9856 0.6958 0.6958 0.7890 0.7890
0.7096 0.7096 0.7098 0.7098 0.6544 0.6279 0.6279 0.5778 0.5778 0.4558
0.2612 0.2612 0.3221 0.3180 0.2370 0.2155 0.1341 0.1341 0.1233 0.0798
0.0385 0.0176 0.0176 0.0173 0.0079 0.0079 0.0089 0.0014 0.0014 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.83516546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49808470
PAW double counting = 5632.82233699 -5670.32031646
entropy T*S EENTRO = -0.02497537
eigenvalues EBANDS = -1269.43344146
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -319.07253949 eV
energy without entropy = -319.04756412 energy(sigma->0) = -319.06421436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.2680490E+03 (-0.4133361E+03)
number of electron 63.0000045 magnetization 0.9692841
augmentation part 9.0901905 magnetization 0.2766934
Broyden mixing:
rms(total) = 0.11743E+01 rms(broyden)= 0.33678E+00
rms(prec ) = 0.39916E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5227
2.7165 2.3604 1.5900 1.0509 1.0509 1.0584 0.7066 0.7066 0.7876 0.7876
0.7144 0.7144 0.7153 0.7153 0.6593 0.6162 0.6162 0.5709 0.5709 0.4736
0.2657 0.2657 0.3206 0.3206 0.1257 0.1257 0.2374 0.2090 0.1335 0.0958
0.0264 0.0264 0.0365 0.0199 0.0169 0.0063 0.0063 0.0044 0.0044 0.0009
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.76090679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.49898601
PAW double counting = 5633.08451043 -5670.54150317
entropy T*S EENTRO = -0.01020891
eigenvalues EBANDS = -1005.51532052
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.02350537 eV
energy without entropy = -51.01329647 energy(sigma->0) = -51.02010240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.6618628E+01 (-0.2383057E+01)
number of electron 63.0000047 magnetization 0.9859188
augmentation part 9.1164293 magnetization 0.1036804
Broyden mixing:
rms(total) = 0.30451E+00 rms(broyden)= 0.20966E+00
rms(prec ) = 0.27850E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5260
2.7136 2.3526 1.5947 1.0475 1.0475 1.0711 0.7047 0.7047 0.7229 0.7229
0.7848 0.7848 0.3145 0.3145 0.7154 0.7154 0.6591 0.5735 0.5735 0.6082
0.6082 0.4707 0.2938 0.2938 0.3444 0.3130 0.2212 0.2212 0.2028 0.1106
0.1106 0.0250 0.0250 0.0376 0.0376 0.0082 0.0082 0.0176 0.0149 0.0013
0.0013 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.49424293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87819042
PAW double counting = 5638.85623824 -5676.45386746
entropy T*S EENTRO = 0.00591463
eigenvalues EBANDS = -1008.65530366
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.64213319 eV
energy without entropy = -57.64804782 energy(sigma->0) = -57.64410473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.2860190E+01 (-0.2428386E+00)
number of electron 63.0000045 magnetization 0.9878879
augmentation part 9.1189007 magnetization 0.1102171
Broyden mixing:
rms(total) = 0.29708E+00 rms(broyden)= 0.29306E+00
rms(prec ) = 0.38806E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5452
2.7379 2.4381 1.5810 1.1461 1.1461 0.9975 0.6998 0.6998 0.7015 0.7015
0.7723 0.7723 0.6506 0.6506 0.7210 0.7210 0.2990 0.2990 0.6541 0.6044
0.6044 0.5756 0.5756 0.5309 0.4028 0.4028 0.2921 0.2532 0.2532 0.1893
0.1003 0.1003 0.0367 0.0367 0.0201 0.0201 0.0230 0.0171 0.0070 0.0070
0.0014 0.0014 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.80227896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.51889649
PAW double counting = 5637.36402858 -5674.90451561
entropy T*S EENTRO = 0.00585695
eigenvalues EBANDS = -1010.90524775
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.50232272 eV
energy without entropy = -60.50817967 energy(sigma->0) = -60.50427504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.3979807E+06 (-0.3576104E+06)
number of electron 63.0000009 magnetization 0.9652026
augmentation part 4.2183843 magnetization 0.3401033
Broyden mixing:
rms(total) = 0.28652E+02 rms(broyden)= 0.28618E+02
rms(prec ) = 0.31108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5395
2.7334 2.4314 1.5972 1.1494 1.1494 0.9905 0.6983 0.6983 0.7081 0.7081
0.7695 0.7695 0.6893 0.6893 0.7321 0.7321 0.6320 0.6320 0.6306 0.5418
0.5418 0.3129 0.3129 0.5390 0.4337 0.4337 0.3444 0.3010 0.3010 0.1019
0.1019 0.1398 0.0543 0.0292 0.0292 0.0286 0.0151 0.0151 0.0075 0.0075
0.0002 0.0019 0.0019 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5953.72497281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48345535
PAW double counting = 5714.85688403 -5673.84191882
entropy T*S EENTRO = -0.00616573
eigenvalues EBANDS = -399070.20989098
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398041.22167139 eV
energy without entropy = -398041.21550566 energy(sigma->0) = -398041.21961615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.3981772E+06 (-0.3602652E+04)
number of electron 63.0000012 magnetization 0.9042748
augmentation part 7.7158120 magnetization 0.4887345
Broyden mixing:
rms(total) = 0.24413E+01 rms(broyden)= 0.21752E+01
rms(prec ) = 0.32500E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5202
2.7796 2.2928 1.6059 1.2407 0.9565 0.9565 0.6930 0.6930 0.5154 0.5154
0.7070 0.7070 0.7008 0.7008 0.5287 0.5287 0.6382 0.5793 0.5793 0.5236
0.3710 0.3710 0.3912 0.3246 0.3246 0.1643 0.1208 0.1208 0.0724 0.0273
0.0166 0.0166 0.0142 0.0142 0.0059 0.0059 0.0023 0.0011 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5954.09090316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.20963932
PAW double counting = 5638.59365505 -5677.65730804
entropy T*S EENTRO = -0.01530528
eigenvalues EBANDS = -816.28535831
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.97535715 eV
energy without entropy = 135.99066243 energy(sigma->0) = 135.98045891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.2613378E+03 (-0.1545842E+04)
number of electron 63.0000023 magnetization 0.9736417
augmentation part 8.0453313 magnetization 0.5388634
Broyden mixing:
rms(total) = 0.16071E+01 rms(broyden)= 0.15918E+01
rms(prec ) = 0.21785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
2.8075 2.2925 1.6035 1.2499 0.9515 0.9515 0.6909 0.6909 0.7047 0.7047
0.7043 0.7043 0.5073 0.5073 0.5345 0.5345 0.6354 0.5796 0.5796 0.5171
0.3596 0.3596 0.3855 0.3374 0.3374 0.1625 0.1282 0.1282 0.0614 0.0253
0.0253 0.0154 0.0154 0.0195 0.0195 0.0076 0.0041 0.0041 0.0009 0.0009
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5948.54112760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.88284499
PAW double counting = 5642.77935629 -5851.21869077
entropy T*S EENTRO = -0.01247814
eigenvalues EBANDS = -910.47333515
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.36249280 eV
energy without entropy = -125.35001467 energy(sigma->0) = -125.35833342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7431129E+02 (-0.7304564E+02)
number of electron 63.0000037 magnetization 1.0171846
augmentation part 8.8561680 magnetization 0.1901277
Broyden mixing:
rms(total) = 0.53088E+00 rms(broyden)= 0.51734E+00
rms(prec ) = 0.63644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5026
2.7949 2.2926 1.6052 1.2709 0.9424 0.9424 0.6923 0.6923 0.7130 0.7130
0.6993 0.6993 0.4885 0.4885 0.5417 0.5417 0.6370 0.5782 0.5782 0.5173
0.3951 0.3951 0.3872 0.3092 0.3092 0.1312 0.1312 0.1578 0.1447 0.1447
0.0735 0.0153 0.0153 0.0269 0.0131 0.0131 0.0078 0.0078 0.0011 0.0011
0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5948.22039232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50638407
PAW double counting = 5637.04293207 -5674.17277559
entropy T*S EENTRO = 0.00073017
eigenvalues EBANDS = -1007.42901623
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.05120025 eV
energy without entropy = -51.05193042 energy(sigma->0) = -51.05144364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2180
total energy-change (2. order) :-0.3562209E+04 (-0.3384011E+04)
number of electron 63.0000058 magnetization 0.9881105
augmentation part 8.3685432 magnetization -0.6562611
Broyden mixing:
rms(total) = 0.78583E+01 rms(broyden)= 0.77686E+01
rms(prec ) = 0.87838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
2.7941 2.2946 1.6199 1.2777 0.9412 0.9412 0.7079 0.7079 0.7323 0.7323
0.7122 0.6747 0.6747 0.5860 0.5860 0.5117 0.5117 0.4813 0.4813 0.4469
0.4469 0.4999 0.3840 0.3160 0.3160 0.1784 0.1784 0.1872 0.1217 0.1217
0.0804 0.0804 0.0282 0.0282 0.0333 0.0249 0.0064 0.0064 0.0081 0.0019
0.0013 0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.41237784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.19474624
PAW double counting = 5636.67545793 -5673.42552362
entropy T*S EENTRO = 0.00163557
eigenvalues EBANDS = -4571.51548953
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3613.26061369 eV
energy without entropy = -3613.26224925 energy(sigma->0) = -3613.26115887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) : 0.3570579E+04 (-0.7220740E+04)
number of electron 63.0000047 magnetization 0.8357754
augmentation part 9.1255754 magnetization 1.4546614
Broyden mixing:
rms(total) = 0.12521E+01 rms(broyden)= 0.82162E+00
rms(prec ) = 0.90856E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
2.7997 2.2945 1.6287 1.2859 0.9436 0.9436 0.7167 0.7167 0.3262 0.3262
0.4910 0.4910 0.7396 0.7396 0.6988 0.6785 0.6785 0.5050 0.5050 0.5875
0.5875 0.4282 0.4282 0.5058 0.3940 0.3397 0.3397 0.1251 0.1251 0.1822
0.1350 0.0494 0.0494 0.0489 0.0302 0.0121 0.0121 0.0138 0.0138 0.0067
0.0012 0.0012 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5947.48756783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.55102015
PAW double counting = 5638.74007967 -5675.46556715
entropy T*S EENTRO = -0.03250516
eigenvalues EBANDS = -1003.20762550
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.68122824 eV
energy without entropy = -42.64872309 energy(sigma->0) = -42.67039319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1536331E+02 (-0.7288481E+01)
number of electron 63.0000047 magnetization 0.8912144
augmentation part 9.1325479 magnetization 0.0094099
Broyden mixing:
rms(total) = 0.36089E+00 rms(broyden)= 0.30297E+00
rms(prec ) = 0.36853E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
2.2213 2.2213 1.4361 1.2964 0.9057 0.7312 0.7312 0.4831 0.4831 0.5764
0.5764 0.6976 0.6976 0.6726 0.6726 0.5945 0.5945 0.5887 0.4136 0.4136
0.4034 0.3819 0.3819 0.2977 0.1548 0.1548 0.1749 0.0703 0.0703 0.0762
0.0742 0.0185 0.0185 0.0176 0.0068 0.0068 0.0023 0.0035 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5947.50371427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64140519
PAW double counting = 5635.59298903 -5673.12498506
entropy T*S EENTRO = 0.00664709
eigenvalues EBANDS = -1014.87781609
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.04453654 eV
energy without entropy = -58.05118363 energy(sigma->0) = -58.04675224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2108390E+01 (-0.9401668E+00)
number of electron 63.0000047 magnetization 0.8962828
augmentation part 9.1460279 magnetization 0.0306114
Broyden mixing:
rms(total) = 0.27779E+00 rms(broyden)= 0.27491E+00
rms(prec ) = 0.36241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4968
2.4496 2.2501 1.3932 1.3932 0.9343 0.7407 0.7407 0.4570 0.4570 0.5043
0.5043 0.7234 0.7234 0.5374 0.5374 0.6606 0.6606 0.5960 0.5960 0.4235
0.4235 0.4405 0.4405 0.5813 0.2656 0.2656 0.0784 0.0784 0.1266 0.1266
0.1214 0.0617 0.0181 0.0181 0.0173 0.0080 0.0080 0.0036 0.0006 0.0006
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5947.00403892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.19889115
PAW double counting = 5634.97506889 -5672.58362116
entropy T*S EENTRO = 0.00586540
eigenvalues EBANDS = -1016.96602963
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.15292671 eV
energy without entropy = -60.15879211 energy(sigma->0) = -60.15488184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2590346E+01 (-0.5144688E+00)
number of electron 63.0000045 magnetization 0.8769111
augmentation part 9.1491026 magnetization 0.0162841
Broyden mixing:
rms(total) = 0.44737E+00 rms(broyden)= 0.44699E+00
rms(prec ) = 0.55709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5085
2.4347 2.2617 1.4020 1.4020 0.9273 0.7844 0.7844 0.6814 0.6814 0.4148
0.4148 0.6064 0.6064 0.7361 0.7361 0.6557 0.6557 0.6025 0.5926 0.5926
0.4297 0.4297 0.4590 0.4590 0.4134 0.2824 0.2824 0.1246 0.1246 0.0725
0.0725 0.0904 0.0680 0.0195 0.0195 0.0160 0.0074 0.0074 0.0029 0.0007
0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.72960705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.16750041
PAW double counting = 5629.07469687 -5666.66647072
entropy T*S EENTRO = 0.00584435
eigenvalues EBANDS = -1019.81617399
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.74327254 eV
energy without entropy = -62.74911689 energy(sigma->0) = -62.74522066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.4966025E+04 (-0.4686442E+04)
number of electron 62.9999987 magnetization 0.8639776
augmentation part 7.2313428 magnetization 0.5557312
Broyden mixing:
rms(total) = 0.10009E+02 rms(broyden)= 0.98205E+01
rms(prec ) = 0.12456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
2.6518 2.1697 1.4939 0.4850 0.4850 0.8240 0.8240 0.9261 0.6992 0.6992
0.7636 0.7636 0.7501 0.4847 0.4847 0.5608 0.5608 0.6664 0.6664 0.6237
0.6237 0.5994 0.4590 0.4590 0.3920 0.3213 0.3213 0.1308 0.1256 0.1256
0.0641 0.0641 0.0613 0.0134 0.0134 0.0173 0.0130 0.0130 0.0032 0.0029
0.0007 0.0005 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.59072037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.16268313
PAW double counting = 5642.81536425 -5667.14003695
entropy T*S EENTRO = 0.00452571
eigenvalues EBANDS = -5999.24101953
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5028.76826620 eV
energy without entropy = -5028.77279191 energy(sigma->0) = -5028.76977477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.4978919E+04 (-0.7429894E+03)
number of electron 63.0000030 magnetization 0.8727289
augmentation part 9.0119682 magnetization 0.0213618
Broyden mixing:
rms(total) = 0.15757E+01 rms(broyden)= 0.32166E+00
rms(prec ) = 0.39493E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4886
2.6613 2.1744 1.5054 0.7442 0.7442 0.7934 0.7934 0.9275 0.4760 0.4760
0.5319 0.5319 0.7351 0.7351 0.6957 0.6957 0.6876 0.5419 0.5419 0.6238
0.6238 0.5983 0.4647 0.4647 0.3786 0.3295 0.3295 0.1485 0.1485 0.1030
0.0620 0.0620 0.0607 0.0229 0.0229 0.0163 0.0163 0.0113 0.0113 0.0033
0.0014 0.0014 0.0007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5948.07251338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.30831781
PAW double counting = 5631.23301234 -5668.56407826
entropy T*S EENTRO = 0.00671798
eigenvalues EBANDS = -1010.98141927
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.84902521 eV
energy without entropy = -49.85574319 energy(sigma->0) = -49.85126454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.9529187E+01 (-0.4789243E+01)
number of electron 63.0000047 magnetization 0.9104038
augmentation part 9.1497312 magnetization 0.0565718
Broyden mixing:
rms(total) = 0.43617E+00 rms(broyden)= 0.30682E+00
rms(prec ) = 0.37796E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5067
2.5944 2.1438 1.4853 0.7385 0.7385 0.9229 0.9229 0.9446 0.4513 0.4513
0.7021 0.7021 0.7202 0.7202 0.7031 0.5887 0.5887 0.6167 0.6069 0.5420
0.3723 0.3723 0.3795 0.2642 0.2642 0.2512 0.1393 0.0949 0.0949 0.0692
0.0261 0.0261 0.0108 0.0057 0.0057 0.0047 0.0013 0.0013 0.0003 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.55918229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60292289
PAW double counting = 5642.01611119 -5679.91902270
entropy T*S EENTRO = 0.00585112
eigenvalues EBANDS = -1017.74582991
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.37821213 eV
energy without entropy = -59.38406325 energy(sigma->0) = -59.38016250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.1032842E+02 (-0.3174016E+01)
number of electron 63.0000040 magnetization 0.9041202
augmentation part 9.1684414 magnetization 0.0596758
Broyden mixing:
rms(total) = 0.10078E+01 rms(broyden)= 0.10026E+01
rms(prec ) = 0.11477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5014
2.2265 2.2265 1.5441 0.7341 0.7341 0.9572 0.9572 0.5164 0.5164 0.8762
0.3429 0.3429 0.6484 0.6484 0.6560 0.6560 0.7151 0.7151 0.6890 0.5945
0.5945 0.5496 0.3739 0.3739 0.3870 0.3562 0.1392 0.1392 0.0832 0.0832
0.0695 0.0473 0.0180 0.0180 0.0097 0.0097 0.0066 0.0010 0.0010 0.0005
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.62104353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13595260
PAW double counting = 5631.87395646 -5669.17716090
entropy T*S EENTRO = 0.00582367
eigenvalues EBANDS = -1029.14510102
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.70663515 eV
energy without entropy = -69.71245883 energy(sigma->0) = -69.70857638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.8782133E+01 (-0.2965095E+01)
number of electron 63.0000046 magnetization 0.9386835
augmentation part 9.1470614 magnetization 0.0743114
Broyden mixing:
rms(total) = 0.40658E+00 rms(broyden)= 0.40543E+00
rms(prec ) = 0.52071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5127
2.2353 2.0512 1.5052 0.9561 0.9561 0.9206 0.9206 0.7299 0.7299 0.9145
0.5094 0.5094 0.4369 0.4369 0.7082 0.7082 0.6693 0.6693 0.6864 0.6356
0.5779 0.5023 0.5023 0.3707 0.3707 0.3950 0.2620 0.1616 0.1616 0.0933
0.0933 0.0643 0.0253 0.0253 0.0127 0.0085 0.0085 0.0061 0.0010 0.0010
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.92155644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.09627519
PAW double counting = 5619.29240318 -5656.23274761
entropy T*S EENTRO = 0.00585125
eigenvalues EBANDS = -1020.38566524
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.92450210 eV
energy without entropy = -60.93035335 energy(sigma->0) = -60.92645251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1708
total energy-change (2. order) :-0.1369640E+02 (-0.4471864E+01)
number of electron 63.0000035 magnetization 0.9363294
augmentation part 9.1754037 magnetization 0.1016821
Broyden mixing:
rms(total) = 0.12701E+01 rms(broyden)= 0.12683E+01
rms(prec ) = 0.14400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
2.1946 2.1946 1.5152 0.9502 0.9502 0.7326 0.7326 0.9107 0.9107 0.9133
0.5750 0.5750 0.4433 0.4433 0.6995 0.6995 0.6976 0.6976 0.6414 0.6365
0.5792 0.4786 0.4786 0.3759 0.3759 0.4466 0.4202 0.2561 0.1585 0.1585
0.0591 0.0591 0.0714 0.0380 0.0154 0.0154 0.0063 0.0063 0.0050 0.0019
0.0011 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.77559280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.11449827
PAW double counting = 5628.36282022 -5665.57759376
entropy T*S EENTRO = 0.00582022
eigenvalues EBANDS = -1033.97179666
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.62090693 eV
energy without entropy = -74.62672715 energy(sigma->0) = -74.62284701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1429515E+02 (-0.6846716E+01)
number of electron 63.0000046 magnetization 0.9574673
augmentation part 9.1438366 magnetization 0.0907028
Broyden mixing:
rms(total) = 0.37241E+00 rms(broyden)= 0.36732E+00
rms(prec ) = 0.48011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
2.2368 2.2368 1.8003 1.1986 0.7529 0.7529 0.8582 0.8582 0.9127 0.9127
0.4557 0.4557 0.7488 0.7488 0.4212 0.4212 0.7114 0.7114 0.6658 0.6658
0.5144 0.5144 0.6581 0.5874 0.5874 0.3713 0.3713 0.4193 0.3230 0.1654
0.1654 0.0789 0.0789 0.0652 0.0255 0.0192 0.0145 0.0070 0.0070 0.0060
0.0007 0.0008 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.88510744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13618872
PAW double counting = 5626.55155861 -5663.52128485
entropy T*S EENTRO = 0.00585756
eigenvalues EBANDS = -1019.83390901
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.32575884 eV
energy without entropy = -60.33161640 energy(sigma->0) = -60.32771136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.7930305E-01 (-0.9681263E-01)
number of electron 63.0000046 magnetization 0.9516382
augmentation part 9.1417858 magnetization 0.0840603
Broyden mixing:
rms(total) = 0.32632E+00 rms(broyden)= 0.32605E+00
rms(prec ) = 0.42970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
2.4132 1.5161 1.5161 1.4852 0.8618 0.8618 0.6373 0.6373 0.8502 0.8502
0.5241 0.5241 0.5897 0.5897 0.3462 0.3462 0.7502 0.7502 0.7258 0.6425
0.6425 0.5640 0.5640 0.3918 0.3918 0.2312 0.2122 0.1280 0.0606 0.0606
0.0342 0.0215 0.0153 0.0155 0.0155 0.0068 0.0068 0.0024 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.64909989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13173508
PAW double counting = 5625.31502424 -5662.53300067
entropy T*S EENTRO = 0.00585590
eigenvalues EBANDS = -1019.89651412
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.40506190 eV
energy without entropy = -60.41091779 energy(sigma->0) = -60.40701386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.3043796E+00 (-0.7993904E-02)
number of electron 63.0000046 magnetization 0.9483366
augmentation part 9.1403377 magnetization 0.0793936
Broyden mixing:
rms(total) = 0.30525E+00 rms(broyden)= 0.30522E+00
rms(prec ) = 0.40450E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
2.4527 1.6186 1.6186 1.2329 0.9752 0.9752 0.6902 0.6902 0.8275 0.8275
0.5103 0.5103 0.5943 0.5943 0.3642 0.3642 0.7503 0.7503 0.7009 0.7009
0.6483 0.6483 0.5810 0.4972 0.4073 0.4073 0.2339 0.2114 0.1311 0.0769
0.0769 0.0334 0.0230 0.0143 0.0136 0.0136 0.0049 0.0045 0.0012 0.0014
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.17281032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13655463
PAW double counting = 5628.37245186 -5665.90993054
entropy T*S EENTRO = 0.00585646
eigenvalues EBANDS = -1020.36250116
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.70944150 eV
energy without entropy = -60.71529796 energy(sigma->0) = -60.71139365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.4310449E+01 (-0.1500727E+01)
number of electron 63.0000051 magnetization 0.9419416
augmentation part 9.1316332 magnetization 0.0740395
Broyden mixing:
rms(total) = 0.20898E+00 rms(broyden)= 0.20865E+00
rms(prec ) = 0.26091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5429
2.4860 1.9438 1.5940 1.2382 0.9530 0.9530 0.7351 0.7351 0.5742 0.5742
0.8251 0.8251 0.3092 0.3092 0.5383 0.5383 0.7751 0.7447 0.7447 0.7104
0.7104 0.6384 0.6384 0.5599 0.4653 0.4653 0.3198 0.3198 0.1778 0.1225
0.0803 0.0803 0.0327 0.0327 0.0162 0.0117 0.0117 0.0044 0.0026 0.0026
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.02036196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.14563994
PAW double counting = 5628.64486687 -5668.02078021
entropy T*S EENTRO = 0.00589792
eigenvalues EBANDS = -1014.37519294
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.39899281 eV
energy without entropy = -56.40489072 energy(sigma->0) = -56.40095878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.3249074E+01 (-0.6949395E+00)
number of electron 63.0000047 magnetization 0.9367571
augmentation part 9.1372167 magnetization 0.0688023
Broyden mixing:
rms(total) = 0.24238E+00 rms(broyden)= 0.24230E+00
rms(prec ) = 0.32051E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
2.4873 1.8656 1.4949 1.2619 1.0171 1.0171 1.0235 0.7557 0.7557 0.5661
0.5661 0.8178 0.5659 0.5659 0.3691 0.3691 0.7710 0.6919 0.6919 0.6915
0.6915 0.6428 0.6428 0.5926 0.5926 0.4313 0.3744 0.3744 0.2730 0.1431
0.0890 0.0890 0.0894 0.0312 0.0312 0.0134 0.0134 0.0117 0.0051 0.0025
0.0025 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.89460161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.15114936
PAW double counting = 5626.67168031 -5664.78893368
entropy T*S EENTRO = 0.00586078
eigenvalues EBANDS = -1019.01415936
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.64806662 eV
energy without entropy = -59.65392740 energy(sigma->0) = -59.65002022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3189068E+01 (-0.3073793E+02)
number of electron 63.0000051 magnetization 0.9480049
augmentation part 9.1848238 magnetization 0.0134331
Broyden mixing:
rms(total) = 0.69385E+00 rms(broyden)= 0.69335E+00
rms(prec ) = 0.91589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5387
2.5349 1.9420 1.4988 0.9872 0.9872 1.1419 1.1419 0.7370 0.7370 0.5989
0.5989 0.4953 0.4953 0.3965 0.3965 0.8362 0.7069 0.7069 0.7185 0.7128
0.7128 0.6577 0.6577 0.5806 0.5806 0.4237 0.4237 0.3496 0.1766 0.1766
0.2223 0.1301 0.0729 0.0729 0.0338 0.0120 0.0120 0.0119 0.0088 0.0088
0.0038 0.0013 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.81742880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.15615422
PAW double counting = 5625.12203642 -5673.25564922
entropy T*S EENTRO = 0.01825197
eigenvalues EBANDS = -1005.90330097
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.45899881 eV
energy without entropy = -56.47725078 energy(sigma->0) = -56.46508280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2576
total energy-change (2. order) :-0.1597010E+05 (-0.1482198E+05)
number of electron 62.9993128 magnetization 0.9377387
augmentation part 6.6301088 magnetization 0.4521036
Broyden mixing:
rms(total) = 0.10651E+02 rms(broyden)= 0.10484E+02
rms(prec ) = 0.13173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5192
2.5438 1.8917 1.4850 0.9587 0.9587 1.0581 1.0581 0.6790 0.6790 0.6208
0.6208 0.5067 0.5067 0.3973 0.3973 0.7604 0.7230 0.7230 0.6328 0.6328
0.6468 0.6601 0.4795 0.2418 0.2418 0.3021 0.1340 0.0709 0.0330 0.0401
0.0217 0.0217 0.0187 0.0058 0.0058 0.0073 0.0025 0.0000 0.0006 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.63687759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.16054897
PAW double counting = 5663.87423831 -5662.00194355
entropy T*S EENTRO = -0.00258878
eigenvalues EBANDS = -17026.16950338
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16026.55518845 eV
energy without entropy = -16026.55259967 energy(sigma->0) = -16026.55432553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.1600352E+05 (-0.1159827E+04)
number of electron 63.0000527 magnetization 0.8934436
augmentation part 8.4049871 magnetization 0.7496663
Broyden mixing:
rms(total) = 0.17704E+01 rms(broyden)= 0.92947E+00
rms(prec ) = 0.11898E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5083
2.5420 1.9053 1.4791 1.0613 1.0613 0.9652 0.9652 0.6814 0.6814 0.7795
0.6176 0.6176 0.7094 0.7094 0.6426 0.6426 0.6642 0.6412 0.5118 0.5118
0.3926 0.3926 0.4800 0.2455 0.2455 0.3017 0.1364 0.0681 0.0237 0.0237
0.0460 0.0270 0.0206 0.0206 0.0053 0.0053 0.0050 0.0050 0.0029 0.0000
0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.08318840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.26989546
PAW double counting = 5623.18637263 -5660.83795492
entropy T*S EENTRO = -0.00676860
eigenvalues EBANDS = -986.78042799
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23.03113426 eV
energy without entropy = -23.02436565 energy(sigma->0) = -23.02887806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5689282E+02 (-0.2967826E+02)
number of electron 63.0000134 magnetization 0.9404162
augmentation part 9.0904524 magnetization 0.1122836
Broyden mixing:
rms(total) = 0.15029E+01 rms(broyden)= 0.14549E+01
rms(prec ) = 0.15986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
2.4935 1.9168 1.4765 0.9718 0.9718 1.0164 1.0164 0.6831 0.6831 0.5789
0.5789 0.3432 0.3432 0.5598 0.5598 0.7573 0.7112 0.7112 0.7053 0.6396
0.6396 0.6505 0.4358 0.4358 0.2232 0.2232 0.1812 0.0986 0.0986 0.0455
0.0543 0.0543 0.0252 0.0252 0.0223 0.0049 0.0049 0.0068 0.0034 0.0005
0.0013 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.36597872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67233591
PAW double counting = 5621.91226285 -5659.87511084
entropy T*S EENTRO = 0.00654598
eigenvalues EBANDS = -1039.49495058
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.92395782 eV
energy without entropy = -79.93050380 energy(sigma->0) = -79.92613981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.2544426E+02 (-0.2155854E+02)
number of electron 63.0000059 magnetization 0.9583041
augmentation part 9.1420342 magnetization 0.0877005
Broyden mixing:
rms(total) = 0.37719E+00 rms(broyden)= 0.37087E+00
rms(prec ) = 0.42988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5101
2.5081 1.9368 1.4881 0.9027 0.9027 1.0036 1.0036 0.4665 0.4665 0.7116
0.7116 0.5123 0.5123 0.8283 0.7374 0.7233 0.7233 0.6311 0.6311 0.6423
0.6423 0.6447 0.4580 0.4580 0.4974 0.2908 0.1986 0.1986 0.1239 0.0470
0.1021 0.0707 0.0707 0.0347 0.0172 0.0172 0.0050 0.0050 0.0055 0.0028
0.0004 0.0004 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.44231992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.13659268
PAW double counting = 5621.02814811 -5662.29184181
entropy T*S EENTRO = 0.00605104
eigenvalues EBANDS = -1011.13726172
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.47969404 eV
energy without entropy = -54.48574508 energy(sigma->0) = -54.48171106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2204
total energy-change (2. order) :-0.2973708E+04 (-0.2739203E+04)
number of electron 63.4348500 magnetization 0.9654514
augmentation part 8.2065018 magnetization -1.2821868
Broyden mixing:
rms(total) = 0.95052E+01 rms(broyden)= 0.94506E+01
rms(prec ) = 0.10327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
2.5083 1.9374 1.4936 0.9362 0.9362 1.0074 1.0074 0.4400 0.4400 0.6881
0.6881 0.5618 0.5618 0.8299 0.8299 0.6908 0.6908 0.6555 0.6555 0.6508
0.5568 0.5568 0.4725 0.4725 0.4948 0.2941 0.1955 0.1955 0.1546 0.1546
0.0463 0.0581 0.0581 0.0438 0.0169 0.0169 0.0123 0.0055 0.0055 0.0049
0.0049 0.0028 0.0001 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5942.92566662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.06877893
PAW double counting = 5613.76981392 -5650.98742393
entropy T*S EENTRO = -0.00061208
eigenvalues EBANDS = -3989.33389929
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3028.18807150 eV
energy without entropy = -3028.18745942 energy(sigma->0) = -3028.18786748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2935668E+04 (-0.4154739E+03)
number of electron 63.7867918 magnetization 1.0304430
augmentation part 9.0243386 magnetization -0.7554712
Broyden mixing:
rms(total) = 0.89521E+00 rms(broyden)= 0.37994E+00
rms(prec ) = 0.45566E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4320
2.2614 1.4963 0.9018 0.9018 1.0102 0.6937 0.6937 0.7782 0.7782 0.6026
0.6026 0.5258 0.5258 0.6974 0.6546 0.6251 0.6251 0.2952 0.2952 0.5061
0.3940 0.3940 0.2184 0.2184 0.2060 0.0559 0.0791 0.0791 0.0694 0.0228
0.0228 0.0150 0.0150 0.0053 0.0053 0.0041 0.0041 0.0009 0.0009 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.13788295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.39042647
PAW double counting = 5613.71781397 -5650.73322934
entropy T*S EENTRO = 0.00204583
eigenvalues EBANDS = -1056.98035013
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.52023858 eV
energy without entropy = -92.52228441 energy(sigma->0) = -92.52092052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3257529E+02 (-0.3424547E+02)
number of electron 63.9029648 magnetization 1.0474557
augmentation part 9.0560799 magnetization 0.0530087
Broyden mixing:
rms(total) = 0.83182E+00 rms(broyden)= 0.81583E+00
rms(prec ) = 0.11090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4246
2.2626 1.4963 0.9076 0.9076 1.0066 0.6791 0.6791 0.7771 0.7771 0.5442
0.5442 0.5820 0.5820 0.6999 0.6606 0.6606 0.5994 0.2966 0.2966 0.4829
0.4105 0.4105 0.2219 0.2219 0.1974 0.0813 0.0813 0.0550 0.0745 0.0745
0.0704 0.0183 0.0183 0.0109 0.0062 0.0062 0.0038 0.0038 0.0001 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.70279450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.13787961
PAW double counting = 5629.32429369 -5666.73921760
entropy T*S EENTRO = -0.02753024
eigenvalues EBANDS = -1085.30909420
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -125.09552567 eV
energy without entropy = -125.06799543 energy(sigma->0) = -125.08634893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.2055538E+02 ( 0.2605718E+01)
number of electron 64.2254596 magnetization 1.0467886
augmentation part 9.0036278 magnetization -1.1972576
Broyden mixing:
rms(total) = 0.61167E+00 rms(broyden)= 0.60925E+00
rms(prec ) = 0.80136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4150
2.2581 1.5089 0.9024 0.9024 1.0171 0.6664 0.6664 0.7714 0.7714 0.5492
0.5492 0.5713 0.5713 0.7222 0.6601 0.6601 0.5999 0.2964 0.2964 0.4814
0.4190 0.4190 0.2232 0.2232 0.1976 0.0582 0.0759 0.0759 0.0720 0.0720
0.0718 0.0268 0.0194 0.0165 0.0165 0.0050 0.0050 0.0039 0.0039 0.0000
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.91448164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.00138449
PAW double counting = 5626.52898928 -5663.59498031
entropy T*S EENTRO = -0.01518720
eigenvalues EBANDS = -1064.76680971
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.54014752 eV
energy without entropy = -104.52496032 energy(sigma->0) = -104.53508512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.9964177E+01 ( 0.1907133E+02)
number of electron 64.7782546 magnetization 1.0488889
augmentation part 9.1214919 magnetization -1.6273130
Broyden mixing:
rms(total) = 0.71658E+00 rms(broyden)= 0.71557E+00
rms(prec ) = 0.97720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4057
2.2581 1.5324 0.9015 0.9015 1.0161 0.6662 0.6662 0.8296 0.5424 0.5424
0.7125 0.7125 0.5737 0.5737 0.6586 0.6586 0.6115 0.2972 0.2972 0.4844
0.4093 0.4093 0.2191 0.2191 0.2064 0.0577 0.0858 0.0858 0.0717 0.0717
0.0734 0.0196 0.0191 0.0191 0.0178 0.0059 0.0059 0.0042 0.0042 0.0035
0.0007 0.0007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.89991033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.33589469
PAW double counting = 5626.64833642 -5663.70996061
entropy T*S EENTRO = -0.01918437
eigenvalues EBANDS = -1055.15208404
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.57597066 eV
energy without entropy = -94.55678629 energy(sigma->0) = -94.56957587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1964
total energy-change (2. order) :-0.4401921E+02 ( 0.1073187E+02)
number of electron 64.8005609 magnetization 1.0592157
augmentation part 8.8779361 magnetization -1.8786668
Broyden mixing:
rms(total) = 0.78703E+00 rms(broyden)= 0.78626E+00
rms(prec ) = 0.10427E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
2.2598 1.5330 0.9025 0.9025 1.0156 0.8253 0.6654 0.6654 0.7224 0.7224
0.5382 0.5382 0.5753 0.5753 0.6698 0.6313 0.6159 0.2899 0.2899 0.4874
0.4068 0.4068 0.2205 0.2205 0.2065 0.0899 0.0899 0.0578 0.0734 0.0698
0.0698 0.0194 0.0183 0.0183 0.0176 0.0073 0.0073 0.0063 0.0031 0.0031
0.0031 0.0031 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.00388795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.97126435
PAW double counting = 5626.84832405 -5663.91887009
entropy T*S EENTRO = -0.01957171
eigenvalues EBANDS = -1099.69337363
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.59517741 eV
energy without entropy = -138.57560570 energy(sigma->0) = -138.58865351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1576672E+02 ( 0.1129362E+02)
number of electron 64.9409283 magnetization 1.0567345
augmentation part 9.0952437 magnetization -1.8046213
Broyden mixing:
rms(total) = 0.10299E+01 rms(broyden)= 0.10293E+01
rms(prec ) = 0.12868E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3403
1.9835 1.1469 0.9531 0.6900 0.6900 0.7680 0.7680 0.7646 0.6297 0.6297
0.6095 0.4828 0.4828 0.3775 0.3775 0.4215 0.2797 0.2797 0.2138 0.2138
0.1477 0.1477 0.0722 0.1001 0.0930 0.0930 0.0385 0.0385 0.0193 0.0193
0.0161 0.0161 0.0159 0.0159 0.0053 0.0053 0.0024 0.0001 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.14517201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.01231552
PAW double counting = 5634.32759986 -5671.30160113
entropy T*S EENTRO = -0.01683832
eigenvalues EBANDS = -1083.92569898
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.82845750 eV
energy without entropy = -122.81161918 energy(sigma->0) = -122.82284473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.1593812E+03 (-0.2038843E+03)
number of electron 64.1942178 magnetization 1.0566619
augmentation part 9.0240281 magnetization -2.5193369
Broyden mixing:
rms(total) = 0.21462E+01 rms(broyden)= 0.21455E+01
rms(prec ) = 0.23505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3330
1.9831 1.1753 0.9054 0.6878 0.6878 0.7872 0.7872 0.7710 0.6277 0.6277
0.6152 0.4791 0.4791 0.3831 0.3831 0.4174 0.2767 0.2767 0.2187 0.2187
0.1544 0.1544 0.0940 0.0940 0.0958 0.0558 0.0419 0.0419 0.0207 0.0207
0.0151 0.0168 0.0168 0.0140 0.0140 0.0052 0.0052 0.0025 0.0000 0.0008
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.24227444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.20851403
PAW double counting = 5630.72713141 -5679.39027505
entropy T*S EENTRO = -0.03548277
eigenvalues EBANDS = -1231.69821222
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282.20966146 eV
energy without entropy = -282.17417869 energy(sigma->0) = -282.19783387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) :-0.3440549E+04 (-0.3632710E+04)
number of electron 63.4961803 magnetization 1.0810397
augmentation part 8.9356571 magnetization -2.4442583
Broyden mixing:
rms(total) = 0.22010E+01 rms(broyden)= 0.22006E+01
rms(prec ) = 0.24613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3255
1.9768 1.1570 0.9012 0.6954 0.6954 0.7959 0.7959 0.7735 0.6209 0.6209
0.6160 0.4813 0.4813 0.3775 0.3775 0.4221 0.2815 0.2815 0.2250 0.2250
0.1536 0.1536 0.1002 0.1002 0.0842 0.0558 0.0399 0.0399 0.0225 0.0225
0.0191 0.0191 0.0140 0.0137 0.0137 0.0051 0.0051 0.0030 0.0025 0.0000
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.22441752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.32134938
PAW double counting = 5631.68860433 -5691.87645379
entropy T*S EENTRO = 0.00193949
eigenvalues EBANDS = -4659.89081530
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3722.75885584 eV
energy without entropy = -3722.76079533 energy(sigma->0) = -3722.75950234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.3635413E+04 (-0.9691565E+02)
number of electron 63.7757369 magnetization 1.1418322
augmentation part 9.2431778 magnetization -1.2652128
Broyden mixing:
rms(total) = 0.89226E+00 rms(broyden)= 0.89123E+00
rms(prec ) = 0.12940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3196
1.9934 1.1607 0.8787 0.8787 0.7752 0.7752 0.6903 0.6903 0.6186 0.6186
0.5907 0.4812 0.4812 0.3750 0.3750 0.4168 0.2743 0.2743 0.2273 0.2273
0.1652 0.1652 0.1081 0.1081 0.0876 0.0572 0.0473 0.0234 0.0234 0.0266
0.0266 0.0205 0.0205 0.0126 0.0126 0.0105 0.0088 0.0046 0.0046 0.0045
0.0004 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.62849103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57483395
PAW double counting = 5630.50008094 -5677.42532027
entropy T*S EENTRO = -0.01855196
eigenvalues EBANDS = -1037.56909215
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.34560294 eV
energy without entropy = -87.32705098 energy(sigma->0) = -87.33941896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.4234310E+02 (-0.1803004E+02)
number of electron 64.7041937 magnetization 1.1373975
augmentation part 9.0674091 magnetization -1.5153024
Broyden mixing:
rms(total) = 0.92626E+00 rms(broyden)= 0.92411E+00
rms(prec ) = 0.12064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3140
1.9844 1.1650 0.8859 0.8859 0.7740 0.7740 0.6846 0.6846 0.6225 0.6225
0.5912 0.4653 0.4653 0.3769 0.3769 0.4409 0.2752 0.2752 0.1642 0.1642
0.2259 0.2259 0.0814 0.1112 0.1112 0.0879 0.0583 0.0374 0.0309 0.0309
0.0189 0.0189 0.0198 0.0198 0.0138 0.0096 0.0122 0.0066 0.0066 0.0046
0.0046 0.0004 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.93665166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.83158147
PAW double counting = 5623.03542613 -5660.16607249
entropy T*S EENTRO = -0.00932510
eigenvalues EBANDS = -1090.66460157
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.68870565 eV
energy without entropy = -129.67938054 energy(sigma->0) = -129.68559728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) : 0.2524418E+01 (-0.6339411E+01)
number of electron 64.6647850 magnetization 1.1644593
augmentation part 9.1101160 magnetization -1.4028200
Broyden mixing:
rms(total) = 0.15909E+01 rms(broyden)= 0.15906E+01
rms(prec ) = 0.17880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2403
1.4283 0.7123 0.7123 0.6607 0.6607 0.6980 0.6209 0.3936 0.3936 0.3878
0.3878 0.3765 0.3765 0.3292 0.3292 0.2581 0.1372 0.1372 0.1063 0.0862
0.0862 0.0315 0.0341 0.0341 0.0342 0.0342 0.0306 0.0306 0.0199 0.0199
0.0098 0.0098 0.0129 0.0129 0.0102 0.0030 0.0030 0.0003 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.03983659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.89045225
PAW double counting = 5621.64835124 -5658.72902923
entropy T*S EENTRO = 0.00233474
eigenvalues EBANDS = -1089.15749748
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.16428749 eV
energy without entropy = -127.16662223 energy(sigma->0) = -127.16506574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.3992549E+03 (-0.2942104E+03)
number of electron 64.3582963 magnetization 1.1614140
augmentation part 8.9999006 magnetization -1.2099443
Broyden mixing:
rms(total) = 0.12842E+01 rms(broyden)= 0.12834E+01
rms(prec ) = 0.14627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.4266 0.7148 0.7148 0.6602 0.6602 0.6970 0.6195 0.3889 0.3889 0.3974
0.3974 0.3592 0.3592 0.3448 0.3448 0.2546 0.1544 0.1544 0.1048 0.0862
0.0862 0.0594 0.0594 0.0352 0.0345 0.0345 0.0349 0.0349 0.0223 0.0134
0.0134 0.0098 0.0098 0.0113 0.0113 0.0051 0.0051 0.0005 0.0017 0.0017
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.33779125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84783333
PAW double counting = 5625.62565109 -5662.77611948
entropy T*S EENTRO = 0.00163335
eigenvalues EBANDS = -1488.00129895
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.41915433 eV
energy without entropy = -526.42078768 energy(sigma->0) = -526.41969878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.2130362E+07 (-0.2002374E+07)
number of electron 64.5634544 magnetization 1.1959402
augmentation part 7.1267396 magnetization -5.1485591
Broyden mixing:
rms(total) = 0.14133E+02 rms(broyden)= 0.14084E+02
rms(prec ) = 0.15431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2321
1.4238 0.7134 0.7134 0.6577 0.6577 0.6944 0.6171 0.3889 0.3889 0.4216
0.4216 0.3687 0.3687 0.3340 0.3340 0.2436 0.1567 0.1567 0.1061 0.0856
0.0856 0.0523 0.0523 0.0360 0.0360 0.0318 0.0346 0.0346 0.0277 0.0139
0.0139 0.0099 0.0099 0.0129 0.0129 0.0128 0.0101 0.0006 0.0003 0.0005
0.0035 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.48027812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.49971697
PAW double counting = 5627.84374406 -5665.00303756
entropy T*S EENTRO = -0.00468659
eigenvalues EBANDS = -2131849.13152205
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2130888.05512572 eV
energy without entropy = -2130888.05043913 energy(sigma->0) = -2130888.05356353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) : 0.2130837E+07 (-0.7380458E+03)
number of electron 64.3429351 magnetization 1.2083938
augmentation part 8.8852989 magnetization 0.4787733
Broyden mixing:
rms(total) = 0.14099E+01 rms(broyden)= 0.10719E+01
rms(prec ) = 0.12328E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2317
1.4248 0.7178 0.7178 0.6570 0.6570 0.6951 0.6162 0.4256 0.4256 0.4082
0.4082 0.3507 0.3507 0.3743 0.2830 0.2830 0.2041 0.2041 0.1086 0.0848
0.0848 0.0611 0.0611 0.0452 0.0452 0.0352 0.0352 0.0338 0.0338 0.0261
0.0127 0.0127 0.0100 0.0100 0.0173 0.0119 0.0119 0.0062 0.0062 0.0034
0.0020 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.68872584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.23779304
PAW double counting = 5632.04365773 -5669.13083179
entropy T*S EENTRO = 0.00160852
eigenvalues EBANDS = -1015.85707456
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.17263533 eV
energy without entropy = -51.17424385 energy(sigma->0) = -51.17317151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1804
total energy-change (2. order) :-0.5540896E+02 (-0.1628963E+02)
number of electron 64.9024525 magnetization 1.3287409
augmentation part 9.0470268 magnetization -1.5535141
Broyden mixing:
rms(total) = 0.72366E+00 rms(broyden)= 0.69585E+00
rms(prec ) = 0.94445E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2316
1.4236 0.7208 0.7208 0.6900 0.6477 0.6477 0.6102 0.4636 0.4636 0.4156
0.4156 0.3421 0.3421 0.3570 0.3570 0.2111 0.2111 0.2282 0.1272 0.1005
0.1005 0.0854 0.0854 0.0487 0.0487 0.0413 0.0413 0.0298 0.0298 0.0293
0.0293 0.0207 0.0207 0.0160 0.0152 0.0152 0.0090 0.0090 0.0084 0.0043
0.0043 0.0005 0.0001 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.94540771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84652863
PAW double counting = 5617.82133051 -5654.74944667
entropy T*S EENTRO = 0.00413942
eigenvalues EBANDS = -1067.77967215
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.58159040 eV
energy without entropy = -106.58572982 energy(sigma->0) = -106.58297021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1612
total energy-change (2. order) :-0.5972364E+07 (-0.5694589E+07)
number of electron 64.3709620 magnetization 1.3506145
augmentation part 8.2261423 magnetization -4.3271832
Broyden mixing:
rms(total) = 0.30288E+01 rms(broyden)= 0.30269E+01
rms(prec ) = 0.34290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2114
1.1731 0.7030 0.7030 0.6145 0.6145 0.5608 0.5608 0.4421 0.4421 0.2868
0.2868 0.3155 0.3155 0.2426 0.1301 0.1301 0.1384 0.0989 0.0989 0.1002
0.1002 0.0444 0.0488 0.0488 0.0324 0.0324 0.0325 0.0325 0.0220 0.0220
0.0216 0.0094 0.0094 0.0079 0.0079 0.0126 0.0090 0.0002 0.0018 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.13396647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.14414691
PAW double counting = 5618.39581982 -5690.02312374
entropy T*S EENTRO = -0.02434578
eigenvalues EBANDS = -5973396.74265617
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5972470.16318785 eV
energy without entropy = -5972470.13884207 energy(sigma->0) = -5972470.15507259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.5972405E+07 (-0.3240834E+03)
number of electron 64.4900704 magnetization 1.3231266
augmentation part 8.8907155 magnetization 0.4369570
Broyden mixing:
rms(total) = 0.10543E+01 rms(broyden)= 0.10498E+01
rms(prec ) = 0.11997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2095
1.1745 0.7026 0.7026 0.6196 0.6196 0.5558 0.5558 0.4353 0.4353 0.3337
0.3337 0.3180 0.3180 0.1952 0.1559 0.1559 0.1407 0.1248 0.1248 0.0828
0.0828 0.0542 0.0542 0.0392 0.0392 0.0293 0.0293 0.0294 0.0233 0.0233
0.0189 0.0189 0.0116 0.0116 0.0094 0.0094 0.0062 0.0062 0.0045 0.0019
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.12283299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.58991355
PAW double counting = 5620.88740009 -5657.55819562
entropy T*S EENTRO = -0.00322716
eigenvalues EBANDS = -1026.32783717
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.31384173 eV
energy without entropy = -65.31061457 energy(sigma->0) = -65.31276601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.3556104E+02 (-0.1839932E+02)
number of electron 64.9132258 magnetization 1.3414458
augmentation part 9.0078148 magnetization -1.6007049
Broyden mixing:
rms(total) = 0.70148E+00 rms(broyden)= 0.69959E+00
rms(prec ) = 0.95812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2049
1.1695 0.7037 0.7037 0.6169 0.6169 0.5576 0.5576 0.4330 0.4330 0.3047
0.3047 0.3187 0.3187 0.1918 0.1596 0.1596 0.1238 0.1238 0.1408 0.0694
0.0838 0.0838 0.0535 0.0535 0.0564 0.0328 0.0328 0.0259 0.0259 0.0296
0.0296 0.0102 0.0102 0.0108 0.0108 0.0107 0.0107 0.0147 0.0104 0.0018
0.0001 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.71138679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.67269101
PAW double counting = 5624.84826533 -5661.57051286
entropy T*S EENTRO = -0.00013777
eigenvalues EBANDS = -1061.33474012
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.87488362 eV
energy without entropy = -100.87474585 energy(sigma->0) = -100.87483770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.2932269E+01 ( 0.6638113E+01)
number of electron 64.6356281 magnetization 1.3121638
augmentation part 9.2782190 magnetization -1.0843770
Broyden mixing:
rms(total) = 0.13417E+01 rms(broyden)= 0.13410E+01
rms(prec ) = 0.14775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2047
1.1687 0.7065 0.7065 0.6153 0.6153 0.5561 0.5561 0.3294 0.3294 0.4327
0.4327 0.3199 0.3199 0.1658 0.1658 0.1901 0.1279 0.1279 0.1427 0.0893
0.0893 0.0838 0.0838 0.0817 0.0487 0.0487 0.0358 0.0358 0.0291 0.0291
0.0245 0.0245 0.0161 0.0161 0.0079 0.0079 0.0099 0.0099 0.0080 0.0049
0.0049 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.03192929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.15192579
PAW double counting = 5627.32561731 -5663.95135548
entropy T*S EENTRO = -0.01824026
eigenvalues EBANDS = -1064.50410815
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.80715250 eV
energy without entropy = -103.78891225 energy(sigma->0) = -103.80107242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) :-0.2310202E+04 (-0.1827852E+04)
number of electron 65.1364353 magnetization 1.3174015
augmentation part 8.5526794 magnetization -3.7935329
Broyden mixing:
rms(total) = 0.18570E+01 rms(broyden)= 0.18517E+01
rms(prec ) = 0.20997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2012
1.1617 0.7101 0.6915 0.6181 0.6181 0.5567 0.5567 0.4347 0.4347 0.3346
0.3346 0.3052 0.3052 0.1739 0.1739 0.1717 0.1370 0.1370 0.1475 0.0929
0.0817 0.0817 0.0833 0.0740 0.0740 0.0472 0.0472 0.0394 0.0394 0.0310
0.0310 0.0267 0.0267 0.0132 0.0132 0.0093 0.0093 0.0087 0.0087 0.0049
0.0034 0.0034 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.00131922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.80929219
PAW double counting = 5634.06045112 -5670.66315900
entropy T*S EENTRO = -0.01207384
eigenvalues EBANDS = -3374.42303509
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2414.00890627 eV
energy without entropy = -2413.99683243 energy(sigma->0) = -2414.00488165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) :-0.9818493E+04 (-0.1138215E+05)
number of electron 64.9398035 magnetization 1.3260344
augmentation part 8.5714293 magnetization -4.8819738
Broyden mixing:
rms(total) = 0.74768E+01 rms(broyden)= 0.74758E+01
rms(prec ) = 0.75521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1981
1.3101 0.7138 0.6683 0.6683 0.6570 0.6570 0.4611 0.4611 0.3035 0.3035
0.2651 0.2651 0.1354 0.1354 0.1280 0.1018 0.1018 0.0618 0.0618 0.0476
0.0476 0.0535 0.0417 0.0434 0.0434 0.0296 0.0243 0.0243 0.0203 0.0203
0.0127 0.0131 0.0131 0.0074 0.0093 0.0047 0.0047 0.0001 0.0015 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.87446466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.48748136
PAW double counting = 5634.20771289 -5678.66917795
entropy T*S EENTRO = -0.03066186
eigenvalues EBANDS = -13185.84328536
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12232.50145801 eV
energy without entropy = -12232.47079614 energy(sigma->0) = -12232.49123738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1676
total energy-change (2. order) : 0.1211952E+05 (-0.2891736E+03)
number of electron 64.9462776 magnetization 1.3464066
augmentation part 9.1616365 magnetization -0.5979025
Broyden mixing:
rms(total) = 0.10088E+01 rms(broyden)= 0.10049E+01
rms(prec ) = 0.11352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1947
1.3118 0.7100 0.6675 0.6675 0.6562 0.6562 0.4630 0.4630 0.3031 0.3031
0.2583 0.2583 0.1336 0.1336 0.1260 0.1224 0.1224 0.0569 0.0569 0.0656
0.0656 0.0597 0.0448 0.0448 0.0252 0.0355 0.0314 0.0218 0.0218 0.0139
0.0139 0.0151 0.0134 0.0134 0.0064 0.0064 0.0052 0.0052 0.0033 0.0002
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.24783680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.26981723
PAW double counting = 5624.72968964 -5661.23202296
entropy T*S EENTRO = -0.02647880
eigenvalues EBANDS = -1073.69817349
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.98406760 eV
energy without entropy = -112.95758881 energy(sigma->0) = -112.97524134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.3332975E+03 (-0.3390588E+03)
number of electron 65.1141462 magnetization 1.3730394
augmentation part 9.0557326 magnetization -1.7083487
Broyden mixing:
rms(total) = 0.13151E+01 rms(broyden)= 0.13141E+01
rms(prec ) = 0.14451E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1953
1.3107 0.7092 0.6675 0.6675 0.6560 0.6560 0.4640 0.4640 0.3043 0.3043
0.2691 0.2691 0.2013 0.2013 0.1249 0.1249 0.1280 0.0736 0.0736 0.0655
0.0655 0.0660 0.0401 0.0401 0.0298 0.0298 0.0267 0.0267 0.0336 0.0247
0.0142 0.0142 0.0178 0.0089 0.0089 0.0040 0.0040 0.0034 0.0034 0.0011
0.0011 0.0036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.34983936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.20153437
PAW double counting = 5625.75760145 -5662.31973931
entropy T*S EENTRO = 0.00015577
eigenvalues EBANDS = -1406.79225373
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28160324 eV
energy without entropy = -446.28175901 energy(sigma->0) = -446.28165516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2538340E+05 (-0.1688879E+05)
number of electron 63.4847130 magnetization 1.4011582
augmentation part 7.0663754 magnetization -5.7846793
Broyden mixing:
rms(total) = 0.50695E+01 rms(broyden)= 0.50637E+01
rms(prec ) = 0.58111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1924
1.3089 0.7088 0.6652 0.6652 0.6585 0.6585 0.4628 0.4628 0.3070 0.3070
0.2334 0.2334 0.2046 0.2046 0.1322 0.1322 0.1303 0.0764 0.0764 0.0695
0.0695 0.0667 0.0519 0.0519 0.0434 0.0434 0.0370 0.0279 0.0279 0.0251
0.0251 0.0256 0.0187 0.0132 0.0106 0.0078 0.0078 0.0068 0.0068 0.0047
0.0034 0.0000 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.39151938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.39686053
PAW double counting = 5623.12590318 -5659.75145948
entropy T*S EENTRO = -0.01309448
eigenvalues EBANDS = -26790.27051600
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25829.68288806 eV
energy without entropy = -25829.66979358 energy(sigma->0) = -25829.67852324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.2518444E+05 (-0.5458072E+03)
number of electron 64.4919693 magnetization 1.3896050
augmentation part 8.4846991 magnetization -1.5565065
Broyden mixing:
rms(total) = 0.13780E+01 rms(broyden)= 0.13659E+01
rms(prec ) = 0.14590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1916
1.3140 0.7090 0.6633 0.6633 0.6536 0.6536 0.4627 0.4627 0.3016 0.3016
0.3133 0.3133 0.1743 0.1743 0.1227 0.1313 0.1313 0.1301 0.0784 0.0784
0.0739 0.0739 0.0662 0.0389 0.0389 0.0286 0.0286 0.0292 0.0292 0.0305
0.0305 0.0320 0.0237 0.0139 0.0139 0.0077 0.0077 0.0087 0.0087 0.0059
0.0059 0.0019 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.97581807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93423614
PAW double counting = 5619.83009274 -5656.31407285
entropy T*S EENTRO = -0.00345590
eigenvalues EBANDS = -1604.93463905
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.24271941 eV
energy without entropy = -645.23926352 energy(sigma->0) = -645.24156745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1389766E+03 (-0.2836437E+03)
number of electron 64.6285929 magnetization 1.3852828
augmentation part 8.5873403 magnetization -1.6963779
Broyden mixing:
rms(total) = 0.11773E+01 rms(broyden)= 0.11765E+01
rms(prec ) = 0.12830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1490
1.0799 0.7246 0.4982 0.4982 0.4517 0.4517 0.2744 0.2744 0.2089 0.2089
0.1473 0.1473 0.1248 0.0880 0.0880 0.0718 0.0718 0.0619 0.0619 0.0611
0.0501 0.0501 0.0253 0.0233 0.0233 0.0227 0.0227 0.0254 0.0254 0.0225
0.0225 0.0097 0.0097 0.0062 0.0062 0.0127 0.0039 0.0039 0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.93562194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.70752621
PAW double counting = 5623.87436148 -5660.38508167
entropy T*S EENTRO = 0.00398209
eigenvalues EBANDS = -1466.75222600
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -506.26612225 eV
energy without entropy = -506.27010434 energy(sigma->0) = -506.26744961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1844
total energy-change (2. order) :-0.2446088E+04 (-0.2316998E+04)
number of electron 64.6785604 magnetization 1.3728203
augmentation part 8.3063557 magnetization -3.5262261
Broyden mixing:
rms(total) = 0.26181E+01 rms(broyden)= 0.26162E+01
rms(prec ) = 0.27570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1493
1.0831 0.7249 0.5022 0.5022 0.4404 0.4404 0.2711 0.2711 0.2079 0.2079
0.1603 0.1502 0.1502 0.1393 0.0747 0.0747 0.0699 0.0699 0.0653 0.0653
0.0579 0.0511 0.0511 0.0383 0.0383 0.0252 0.0258 0.0258 0.0284 0.0200
0.0200 0.0129 0.0112 0.0112 0.0089 0.0114 0.0038 0.0032 0.0032 0.0013
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.37524939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.84287673
PAW double counting = 5634.18004946 -5671.13728302
entropy T*S EENTRO = 0.01539421
eigenvalues EBANDS = -3912.10039995
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2952.35367439 eV
energy without entropy = -2952.36906860 energy(sigma->0) = -2952.35880580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.1400285E+04 (-0.1317661E+04)
number of electron 64.3721969 magnetization 1.3634792
augmentation part 8.3369411 magnetization -2.3757564
Broyden mixing:
rms(total) = 0.25362E+01 rms(broyden)= 0.25355E+01
rms(prec ) = 0.26656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1482
1.0817 0.7248 0.5027 0.5027 0.4475 0.4475 0.2526 0.2526 0.2171 0.2171
0.1429 0.1429 0.1451 0.1451 0.1358 0.0865 0.0865 0.0778 0.0778 0.0585
0.0539 0.0539 0.0349 0.0447 0.0447 0.0363 0.0363 0.0208 0.0241 0.0241
0.0139 0.0139 0.0164 0.0164 0.0137 0.0070 0.0070 0.0073 0.0073 0.0020
0.0010 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.34248172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00972714
PAW double counting = 5637.55057099 -5674.03864957
entropy T*S EENTRO = -0.02874944
eigenvalues EBANDS = -2512.44044219
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1552.06908722 eV
energy without entropy = -1552.04033777 energy(sigma->0) = -1552.05950407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1788
total energy-change (2. order) :-0.1278864E+04 (-0.1507708E+04)
number of electron 64.0330862 magnetization 1.3408130
augmentation part 7.8719765 magnetization -3.4909541
Broyden mixing:
rms(total) = 0.32193E+01 rms(broyden)= 0.32187E+01
rms(prec ) = 0.34230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1457
1.0818 0.7223 0.5253 0.4849 0.4445 0.4445 0.2491 0.2491 0.2263 0.2263
0.1909 0.1558 0.1558 0.1273 0.0864 0.0864 0.0761 0.0761 0.0646 0.0646
0.0523 0.0603 0.0603 0.0529 0.0418 0.0418 0.0289 0.0289 0.0204 0.0204
0.0093 0.0093 0.0164 0.0164 0.0158 0.0158 0.0091 0.0091 0.0049 0.0085
0.0031 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.37071975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.73108719
PAW double counting = 5632.96140285 -5669.73700231
entropy T*S EENTRO = 0.00657964
eigenvalues EBANDS = -3790.74552262
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2830.93323742 eV
energy without entropy = -2830.93981706 energy(sigma->0) = -2830.93543063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.4210522E+06 (-0.4153883E+06)
number of electron 63.0145746 magnetization 1.3670333
augmentation part 6.7344662 magnetization -7.5889530
Broyden mixing:
rms(total) = 0.13252E+02 rms(broyden)= 0.13251E+02
rms(prec ) = 0.13784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
1.0892 0.7171 0.5279 0.4866 0.4404 0.4404 0.2577 0.2577 0.1844 0.2036
0.2036 0.1561 0.1561 0.1271 0.1047 0.1047 0.0822 0.0822 0.0710 0.0710
0.0624 0.0624 0.0622 0.0411 0.0411 0.0455 0.0455 0.0305 0.0305 0.0248
0.0248 0.0196 0.0111 0.0111 0.0154 0.0154 0.0127 0.0070 0.0070 0.0051
0.0027 0.0027 0.0010 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.57765585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.35193906
PAW double counting = 5641.32573246 -5683.33115913
entropy T*S EENTRO = -0.01800191
eigenvalues EBANDS = -424837.13240212
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423883.16060991 eV
energy without entropy = -423883.14260800 energy(sigma->0) = -423883.15460927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.2004861E+10 (-0.2005288E+10)
number of electron 63.0000199 magnetization 1.3333740
augmentation part 6.7424953 magnetization -6.7381517
Broyden mixing:
rms(total) = 0.75068E+02 rms(broyden)= 0.75067E+02
rms(prec ) = 0.75216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0984
0.7336 0.5707 0.2789 0.2789 0.2662 0.1680 0.1680 0.1641 0.1641 0.1140
0.1140 0.1004 0.0935 0.0935 0.0689 0.0689 0.0458 0.0458 0.0463 0.0463
0.0296 0.0306 0.0306 0.0314 0.0314 0.0264 0.0264 0.0205 0.0101 0.0101
0.0159 0.0112 0.0112 0.0095 0.0060 0.0020 0.0020 0.0000 0.0016 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.75109640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74915067
PAW double counting = 5637.77197481 -5674.07771998
entropy T*S EENTRO = 0.01668161
eigenvalues EBANDS = ******************
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.2005285E+10 (-0.1395109E+04)
number of electron 63.3546886 magnetization 1.1673611
augmentation part 10.1746471 magnetization 3.8044661
Broyden mixing:
rms(total) = 0.24598E+01 rms(broyden)= 0.24008E+01
rms(prec ) = 0.24851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0979
0.7325 0.5733 0.2824 0.2824 0.2614 0.1787 0.1787 0.1793 0.1793 0.1118
0.1118 0.0969 0.0723 0.0723 0.0644 0.0644 0.0620 0.0620 0.0500 0.0500
0.0492 0.0323 0.0323 0.0270 0.0270 0.0156 0.0156 0.0202 0.0202 0.0219
0.0219 0.0210 0.0118 0.0079 0.0098 0.0023 0.0023 0.0050 0.0028 0.0010
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.58012008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.02446962
PAW double counting = 5642.61442117 -5679.09363679
entropy T*S EENTRO = -0.01583112
eigenvalues EBANDS = -912.34705503
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.82318534 eV
energy without entropy = 47.83901646 energy(sigma->0) = 47.82846238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) :-0.1492676E+03 (-0.1437883E+03)
number of electron 63.0131601 magnetization 1.0231469
augmentation part 9.0653786 magnetization 0.0828813
Broyden mixing:
rms(total) = 0.82160E+00 rms(broyden)= 0.81476E+00
rms(prec ) = 0.94417E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1165
0.7434 0.5729 0.4582 0.4582 0.3585 0.2763 0.2763 0.1749 0.1749 0.1273
0.1273 0.1042 0.1042 0.1056 0.0910 0.0910 0.0779 0.0646 0.0575 0.0575
0.0382 0.0382 0.0418 0.0418 0.0314 0.0314 0.0243 0.0243 0.0233 0.0233
0.0136 0.0136 0.0085 0.0085 0.0101 0.0058 0.0058 0.0039 0.0013 0.0013
0.0011 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.10436848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.02317818
PAW double counting = 5618.04290322 -5658.54814180
entropy T*S EENTRO = 0.01202862
eigenvalues EBANDS = -1060.09091911
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.44438180 eV
energy without entropy = -101.45641043 energy(sigma->0) = -101.44839134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.3440246E+03 (-0.3663953E+03)
number of electron 63.0312175 magnetization 0.9024290
augmentation part 8.9238531 magnetization -0.1487609
Broyden mixing:
rms(total) = 0.13444E+01 rms(broyden)= 0.13412E+01
rms(prec ) = 0.15631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1231
0.7433 0.5603 0.5603 0.5721 0.3548 0.3167 0.3167 0.1666 0.1666 0.1381
0.1381 0.1296 0.1296 0.0894 0.0894 0.0856 0.0856 0.0733 0.0576 0.0576
0.0402 0.0500 0.0500 0.0272 0.0272 0.0287 0.0287 0.0298 0.0298 0.0305
0.0305 0.0237 0.0120 0.0120 0.0095 0.0105 0.0080 0.0038 0.0038 0.0016
0.0011 0.0007 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.88221628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.46433359
PAW double counting = 5662.18275953 -5702.60702191
entropy T*S EENTRO = 0.01449225
eigenvalues EBANDS = -1402.86230196
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.46901720 eV
energy without entropy = -445.48350945 energy(sigma->0) = -445.47384795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1347396E+05 (-0.1380037E+05)
number of electron 63.1529985 magnetization 0.8646625
augmentation part 8.1569626 magnetization -2.6195273
Broyden mixing:
rms(total) = 0.45166E+01 rms(broyden)= 0.45125E+01
rms(prec ) = 0.48934E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1229
0.7512 0.5620 0.5620 0.5725 0.3548 0.3189 0.3189 0.1711 0.1711 0.1546
0.1314 0.1067 0.1067 0.1032 0.1032 0.0833 0.0833 0.0725 0.0725 0.0709
0.0478 0.0478 0.0394 0.0493 0.0493 0.0495 0.0387 0.0283 0.0283 0.0234
0.0234 0.0248 0.0248 0.0161 0.0108 0.0066 0.0066 0.0060 0.0045 0.0045
0.0036 0.0015 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5943.73617649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.50074691
PAW double counting = 5653.42911754 -5693.50963745
entropy T*S EENTRO = 0.01144321
eigenvalues EBANDS = -14877.34143538
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13919.42500408 eV
energy without entropy = -13919.43644730 energy(sigma->0) = -13919.42881849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1250700E+05 (-0.1442945E+04)
number of electron 63.4064725 magnetization 0.8152939
augmentation part 8.3830002 magnetization -1.8560966
Broyden mixing:
rms(total) = 0.29748E+01 rms(broyden)= 0.29741E+01
rms(prec ) = 0.33034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0903
0.5340 0.5340 0.2517 0.2517 0.1715 0.1715 0.1783 0.1783 0.1160 0.1160
0.0954 0.0954 0.0889 0.0889 0.0939 0.0939 0.0694 0.0694 0.0507 0.0429
0.0429 0.0299 0.0299 0.0302 0.0302 0.0247 0.0247 0.0183 0.0183 0.0124
0.0124 0.0118 0.0118 0.0084 0.0037 0.0037 0.0029 0.0029 0.0006 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.18325366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.92920889
PAW double counting = 5656.11220721 -5696.18078695
entropy T*S EENTRO = -0.03985570
eigenvalues EBANDS = -2370.28717990
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1412.42872254 eV
energy without entropy = -1412.38886684 energy(sigma->0) = -1412.41543731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.5956139E+07 (-0.5540281E+07)
number of electron 63.0000470 magnetization 0.8876446
augmentation part 6.4776539 magnetization -8.2318275
Broyden mixing:
rms(total) = 0.19529E+02 rms(broyden)= 0.19527E+02
rms(prec ) = 0.20025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0902
0.5493 0.5493 0.2530 0.2530 0.2020 0.1664 0.1664 0.1226 0.1226 0.1125
0.1125 0.1239 0.0886 0.0886 0.1009 0.0929 0.0929 0.0494 0.0494 0.0503
0.0449 0.0310 0.0310 0.0321 0.0321 0.0238 0.0238 0.0227 0.0179 0.0179
0.0114 0.0114 0.0133 0.0133 0.0091 0.0038 0.0033 0.0033 0.0008 0.0031
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.17594476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.01085494
PAW double counting = 5658.19299757 -5703.30544486
entropy T*S EENTRO = 0.01099595
eigenvalues EBANDS = -5958504.51966389
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5957551.56526747 eV
energy without entropy = -5957551.57626343 energy(sigma->0) = -5957551.56893279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) : 0.5957581E+07 (-0.9084771E+03)
number of electron 63.3054119 magnetization 0.7576354
augmentation part 9.0293384 magnetization 2.7229564
Broyden mixing:
rms(total) = 0.20065E+01 rms(broyden)= 0.19787E+01
rms(prec ) = 0.21743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0934
0.5735 0.5735 0.2593 0.2593 0.1613 0.1613 0.1895 0.1895 0.1665 0.1665
0.1030 0.1030 0.0932 0.0932 0.0859 0.0859 0.0619 0.0619 0.0643 0.0643
0.0313 0.0313 0.0495 0.0421 0.0421 0.0207 0.0207 0.0268 0.0268 0.0279
0.0240 0.0113 0.0113 0.0092 0.0092 0.0097 0.0052 0.0020 0.0025 0.0025
0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5944.68631195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.54930211
PAW double counting = 5657.12409454 -5697.04219232
entropy T*S EENTRO = -0.00428533
eigenvalues EBANDS = -928.59703832
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 29.56450630 eV
energy without entropy = 29.56879163 energy(sigma->0) = 29.56593474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.2879974E+03 (-0.2620303E+03)
number of electron 63.0472338 magnetization 0.7297656
augmentation part 8.8939829 magnetization -0.3896780
Broyden mixing:
rms(total) = 0.91207E+00 rms(broyden)= 0.90889E+00
rms(prec ) = 0.10805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1094
0.7366 0.7366 0.2908 0.2908 0.2248 0.2248 0.2328 0.2177 0.2177 0.1380
0.1380 0.0866 0.0866 0.1054 0.1054 0.0748 0.0748 0.0813 0.0813 0.0715
0.0715 0.0377 0.0377 0.0499 0.0445 0.0445 0.0239 0.0239 0.0267 0.0267
0.0186 0.0186 0.0117 0.0117 0.0099 0.0089 0.0089 0.0042 0.0028 0.0028
0.0006 0.0006 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5945.73717646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69687454
PAW double counting = 5637.85002934 -5677.95370150
entropy T*S EENTRO = -0.01391835
eigenvalues EBANDS = -1214.49598441
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.43293925 eV
energy without entropy = -258.41902090 energy(sigma->0) = -258.42829980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1868
total energy-change (2. order) :-0.3880104E+04 (-0.3969338E+04)
number of electron 63.2349546 magnetization 0.7464990
augmentation part 8.1200555 magnetization -2.8305101
Broyden mixing:
rms(total) = 0.28690E+01 rms(broyden)= 0.28624E+01
rms(prec ) = 0.33756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1109
0.7756 0.7756 0.2761 0.2761 0.2378 0.2378 0.2151 0.2151 0.2247 0.1250
0.1250 0.1332 0.1332 0.0881 0.0881 0.0879 0.0879 0.0896 0.0896 0.0733
0.0418 0.0418 0.0463 0.0463 0.0466 0.0466 0.0471 0.0245 0.0245 0.0269
0.0269 0.0172 0.0172 0.0114 0.0114 0.0121 0.0121 0.0110 0.0053 0.0036
0.0036 0.0014 0.0006 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.44120043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.40078274
PAW double counting = 5637.85507112 -5678.10342292
entropy T*S EENTRO = -0.00596959
eigenvalues EBANDS = -5093.46291749
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4138.53671898 eV
energy without entropy = -4138.53074940 energy(sigma->0) = -4138.53472912
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.9615451E+07 (-0.8907600E+07)
number of electron 63.0000739 magnetization 0.7676691
augmentation part 6.3853659 magnetization -8.5033702
Broyden mixing:
rms(total) = 0.28684E+02 rms(broyden)= 0.28682E+02
rms(prec ) = 0.29031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1022
0.5979 0.5979 0.3161 0.3161 0.2055 0.2055 0.1651 0.1651 0.1559 0.1559
0.1353 0.1353 0.0890 0.0890 0.0689 0.0689 0.0776 0.0776 0.0777 0.0448
0.0448 0.0301 0.0301 0.0297 0.0297 0.0204 0.0302 0.0302 0.0133 0.0133
0.0151 0.0151 0.0097 0.0097 0.0070 0.0070 0.0036 0.0008 0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.55527778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.83904563
PAW double counting = 5650.48444606 -5707.21848864
entropy T*S EENTRO = 0.00978257
eigenvalues EBANDS = -9620527.94207899
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9619589.16163358 eV
energy without entropy = -9619589.17141614 energy(sigma->0) = -9619589.16489443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.9619636E+07 (-0.9345657E+03)
number of electron 63.2506474 magnetization 0.5027677
augmentation part 8.9787197 magnetization 3.3829603
Broyden mixing:
rms(total) = 0.21583E+01 rms(broyden)= 0.21241E+01
rms(prec ) = 0.23923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1070
0.6279 0.6279 0.3614 0.3614 0.2134 0.2059 0.2059 0.1832 0.1832 0.1324
0.1324 0.1137 0.1137 0.0691 0.0691 0.0862 0.0828 0.0828 0.0671 0.0671
0.0678 0.0444 0.0254 0.0294 0.0294 0.0248 0.0248 0.0251 0.0251 0.0174
0.0174 0.0156 0.0100 0.0100 0.0081 0.0081 0.0078 0.0025 0.0026 0.0026
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.78840627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.88634381
PAW double counting = 5658.29240723 -5697.98421227
entropy T*S EENTRO = -0.00669502
eigenvalues EBANDS = -909.35821414
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.26216092 eV
energy without entropy = 47.26885594 energy(sigma->0) = 47.26439259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) :-0.2137876E+03 (-0.1766286E+03)
number of electron 63.0446300 magnetization 0.6151642
augmentation part 8.9090417 magnetization -0.5215103
Broyden mixing:
rms(total) = 0.10803E+01 rms(broyden)= 0.10773E+01
rms(prec ) = 0.12028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1308
0.8563 0.8563 0.4592 0.4592 0.2893 0.2893 0.2165 0.2165 0.1700 0.1700
0.1604 0.1604 0.1225 0.1225 0.0886 0.0886 0.0647 0.0647 0.0732 0.0732
0.0712 0.0712 0.0375 0.0375 0.0347 0.0347 0.0287 0.0287 0.0232 0.0199
0.0199 0.0124 0.0124 0.0132 0.0126 0.0126 0.0078 0.0078 0.0029 0.0008
0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.38973832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65489868
PAW double counting = 5624.07872790 -5663.44195040
entropy T*S EENTRO = -0.01016996
eigenvalues EBANDS = -1122.63816218
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.52545671 eV
energy without entropy = -166.51528675 energy(sigma->0) = -166.52206673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3459192E+05 (-0.3300279E+05)
number of electron 62.9631334 magnetization 0.6406107
augmentation part 6.6777608 magnetization -6.7756241
Broyden mixing:
rms(total) = 0.70392E+01 rms(broyden)= 0.70344E+01
rms(prec ) = 0.78898E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1294
0.8700 0.8700 0.4595 0.4595 0.2954 0.2954 0.2197 0.2197 0.1637 0.1637
0.1592 0.1592 0.1291 0.1291 0.0801 0.0801 0.0809 0.0809 0.0736 0.0736
0.0628 0.0628 0.0506 0.0428 0.0336 0.0336 0.0276 0.0274 0.0274 0.0212
0.0212 0.0162 0.0121 0.0121 0.0098 0.0098 0.0074 0.0074 0.0055 0.0039
0.0039 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5947.09307023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.28745587
PAW double counting = 5619.07745633 -5658.40005167
entropy T*S EENTRO = 0.04194123
eigenvalues EBANDS = -35713.57802098
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34758.44335186 eV
energy without entropy = -34758.48529309 energy(sigma->0) = -34758.45733227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3162443E+05 (-0.3345029E+04)
number of electron 62.8023190 magnetization 0.6538193
augmentation part 7.7680140 magnetization -3.6975795
Broyden mixing:
rms(total) = 0.58524E+01 rms(broyden)= 0.58502E+01
rms(prec ) = 0.64523E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1295
0.8768 0.8768 0.4630 0.4630 0.3028 0.3028 0.2227 0.2227 0.1711 0.1711
0.1610 0.1610 0.1236 0.1236 0.1104 0.0667 0.0667 0.0764 0.0764 0.0871
0.0741 0.0741 0.0333 0.0482 0.0382 0.0382 0.0339 0.0339 0.0242 0.0242
0.0246 0.0192 0.0192 0.0129 0.0129 0.0119 0.0119 0.0090 0.0090 0.0061
0.0061 0.0017 0.0017 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.99076948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75533021
PAW double counting = 5632.71878095 -5671.91404294
entropy T*S EENTRO = -0.05178791
eigenvalues EBANDS = -4089.75244305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3134.01399465 eV
energy without entropy = -3133.96220674 energy(sigma->0) = -3133.99673201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2124389E+12 (-0.2122641E+12)
number of electron 63.0049125 magnetization 0.7670166
augmentation part 2.9547862 magnetization -12.3979739
Broyden mixing:
rms(total) = 0.47773E+03 rms(broyden)= 0.47773E+03
rms(prec ) = 0.47780E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1265
0.8201 0.8201 0.4480 0.4480 0.2854 0.2854 0.2694 0.1502 0.1502 0.1396
0.1396 0.1214 0.1214 0.0784 0.0784 0.0753 0.0753 0.0721 0.0538 0.0538
0.0633 0.0272 0.0272 0.0332 0.0332 0.0322 0.0259 0.0259 0.0178 0.0178
0.0126 0.0126 0.0096 0.0096 0.0095 0.0039 0.0059 0.0032 0.0032 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1525.90096813
-Hartree energ DENC = -5946.95550994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73525532
PAW double counting = 5633.87851949 -5673.50866047
entropy T*S EENTRO = -0.04515329
eigenvalues EBANDS = ******************
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
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| 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 = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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