vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.01 13:29:49
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
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-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 Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.956 0.123 0.016- 6 2.20 29 2.66
2 0.731 0.869 0.694- 30 1.50
3 0.484 0.415 0.935- 18 0.32
4 0.792 0.957 0.378- 25 2.25
5 0.943 0.614 0.996-
6 0.750 0.123 0.874- 1 2.20
7 0.864 0.428 0.752- 23 1.59 16 2.22
8 0.812 0.505 0.120-
9 0.621 0.795 0.131-
10 0.869 0.272 0.310- 14 1.38 13 1.93
11 0.272 0.583 0.732- 19 1.62 21 1.89
12 0.978 0.575 0.332-
13 0.806 0.236 0.151- 10 1.93 14 2.07 26 2.65
14 0.908 0.203 0.318- 10 1.38 13 2.07
15 0.576 0.663 0.347- 24 1.69
16 0.073 0.439 0.893- 7 2.22 23 2.60
17 0.192 0.122 0.546-
18 0.460 0.421 0.956- 3 0.32
19 0.404 0.529 0.797- 34 1.19 11 1.62 21 2.41
20 0.221 0.923 0.331- 27 2.38
21 0.472 0.620 0.655- 32 1.56 11 1.89 28 2.40 19 2.41
22 0.233 0.709 0.007-
23 0.918 0.504 0.714- 7 1.59 16 2.60
24 0.690 0.630 0.228- 15 1.69
25 0.868 0.035 0.236- 4 2.25
26 0.500 0.247 0.263- 13 2.65
27 0.256 0.810 0.409- 31 1.15 20 2.38
28 0.436 0.539 0.491- 21 2.40
29 0.286 0.160 0.975- 1 2.66
30 0.647 0.805 0.740- 2 1.50
31 0.125 0.792 0.449- 27 1.15
32 0.671 0.628 0.627- 21 1.56
33 0.335 0.411 0.362-
34 0.382 0.472 0.765- 19 1.19
35 0.558 0.260 0.017-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.956483290 0.122984440 0.015804390
0.731428970 0.869427360 0.694094350
0.483636380 0.414568810 0.934546010
0.792469090 0.957035820 0.377731500
0.942536340 0.613887070 0.995884490
0.750314100 0.123469300 0.873949810
0.864381110 0.428333550 0.751693730
0.811890490 0.504625090 0.120063840
0.621049320 0.794904500 0.131123360
0.869340380 0.271610860 0.310434420
0.271558890 0.582516430 0.731898430
0.978377760 0.574518090 0.331984900
0.805736220 0.235508600 0.150963270
0.908162280 0.203408990 0.318203570
0.575511670 0.663031490 0.347157080
0.072883100 0.439079080 0.893135150
0.191720110 0.121694580 0.545981280
0.459818150 0.420594950 0.956244140
0.404063440 0.529362560 0.797424060
0.221229750 0.922669640 0.331071760
0.472308100 0.619752970 0.655393050
0.232694340 0.708839660 0.007478240
0.918343710 0.503620220 0.714453930
0.689575220 0.630046240 0.228010040
0.868041570 0.034886850 0.235547300
0.500156070 0.247145500 0.263211820
0.256187810 0.810160680 0.408587550
0.435590810 0.538870940 0.491140280
0.286028840 0.159891000 0.975364560
0.646885870 0.805233370 0.740190940
0.125278070 0.792107640 0.449268260
0.670583360 0.628051340 0.626857810
0.335140750 0.410842320 0.362084820
0.382189960 0.472081330 0.765264990
0.558400190 0.259872730 0.016805830
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
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 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 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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 = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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 20
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.95648329 0.12298444 0.01580439
0.73142897 0.86942736 0.69409435
0.48363638 0.41456881 0.93454601
0.79246909 0.95703582 0.37773150
0.94253634 0.61388707 0.99588449
0.75031410 0.12346930 0.87394981
0.86438111 0.42833355 0.75169373
0.81189049 0.50462509 0.12006384
0.62104932 0.79490450 0.13112336
0.86934038 0.27161086 0.31043442
0.27155889 0.58251643 0.73189843
0.97837776 0.57451809 0.33198490
0.80573622 0.23550860 0.15096327
0.90816228 0.20340899 0.31820357
0.57551167 0.66303149 0.34715708
0.07288310 0.43907908 0.89313515
0.19172011 0.12169458 0.54598128
0.45981815 0.42059495 0.95624414
0.40406344 0.52936256 0.79742406
0.22122975 0.92266964 0.33107176
0.47230810 0.61975297 0.65539305
0.23269434 0.70883966 0.00747824
0.91834371 0.50362022 0.71445393
0.68957522 0.63004624 0.22801004
0.86804157 0.03488685 0.23554730
0.50015607 0.24714550 0.26321182
0.25618781 0.81016068 0.40858755
0.43559081 0.53887094 0.49114028
0.28602884 0.15989100 0.97536456
0.64688587 0.80523337 0.74019094
0.12527807 0.79210764 0.44926826
0.67058336 0.62805134 0.62685781
0.33514075 0.41084232 0.36208482
0.38218996 0.47208133 0.76526499
0.55840019 0.25987273 0.01680583
position of ions in cartesian coordinates (Angst):
7.32962710 2.41825534 0.17127628
5.60501334 17.09563712 7.52208094
3.70615394 8.15170797 10.12791809
6.07276988 18.81829103 4.09357448
7.22275023 12.07092285 10.79265915
5.74973198 2.42778919 9.47122132
6.62383888 8.42236543 8.14630039
6.22159801 9.92249361 1.30116305
4.75916304 15.63028667 1.42101794
6.66184227 5.34071150 3.36425852
2.08098293 11.45407881 7.93177358
7.49740661 11.29680666 3.59780668
6.17443723 4.63082915 1.63602821
6.95933837 3.99965131 3.44845482
4.41020348 13.03725449 3.76223154
0.55851048 8.63365586 9.67913784
1.46917037 2.39289270 5.91694109
3.52363247 8.27020056 10.36306637
3.09637855 10.40890895 8.64189187
1.69530570 18.14254540 3.58791074
3.61934420 12.18626462 7.10266489
1.78316000 13.93798512 0.08104363
7.03735968 9.90273475 7.74272300
5.28428387 12.38866222 2.47100409
6.65188936 0.68598362 2.55268733
3.83274598 4.85964668 2.85249493
1.96319281 15.93027047 4.42796951
3.33797594 10.59587318 5.32261491
2.19186760 3.14395272 10.57027933
4.95715111 15.83338428 8.02164167
0.96001838 15.57529174 4.86883694
5.13874735 12.34943630 6.79342107
2.56821708 8.07843362 3.92400734
2.92875988 9.28258240 8.29337567
4.27907650 5.10990348 0.18212915
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 186681. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3176. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1369
Maximum index for augmentation-charges 1050 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1160148E+04 (-0.3824780E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2130.50804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.55792762
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00699537
eigenvalues EBANDS = -171.32180164
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1160.14762268 eV
energy without entropy = 1160.15461805 energy(sigma->0) = 1160.14995447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.6094945E+03 (-0.5868968E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2130.50804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.55792762
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00228552
eigenvalues EBANDS = -780.82555216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 550.65315306 eV
energy without entropy = 550.65086754 energy(sigma->0) = 550.65239122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1202047E+03 (-0.1108128E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2130.50804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.55792762
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01691662
eigenvalues EBANDS = -901.04490242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.44843389 eV
energy without entropy = 430.43151727 energy(sigma->0) = 430.44279501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2391236E+02 (-0.2302120E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2130.50804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.55792762
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.03083058
eigenvalues EBANDS = -924.97117175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.53607852 eV
energy without entropy = 406.50524794 energy(sigma->0) = 406.52580166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1385815E+01 (-0.1368581E+01)
number of electron 136.0000042 magnetization 0.1164111
augmentation part -8.2983679 magnetization -0.0562226
Broyden mixing:
rms(total) = 0.12156E+03 rms(broyden)= 0.12155E+03
rms(prec ) = 0.12163E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2130.50804002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -295.55792762
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.02875315
eigenvalues EBANDS = -926.35490896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.15026389 eV
energy without entropy = 405.12151074 energy(sigma->0) = 405.14067950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.5547212E+02 (-0.1769691E+03)
number of electron 135.9999993 magnetization 0.1050671
augmentation part -8.8521225 magnetization 0.0973495
Broyden mixing:
rms(total) = 0.46387E+02 rms(broyden)= 0.46387E+02
rms(prec ) = 0.46752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
0.7243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2423.16499475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.68025025
PAW double counting = 1755606.81147647 -1755050.60112023
entropy T*S EENTRO = -0.01506410
eigenvalues EBANDS = -695.04568945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 349.67814243 eV
energy without entropy = 349.69320653 energy(sigma->0) = 349.68316380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.8935870E+02 (-0.7506850E+02)
number of electron 136.0000037 magnetization 0.0977819
augmentation part -7.5288207 magnetization 0.4229442
Broyden mixing:
rms(total) = 0.25096E+02 rms(broyden)= 0.25095E+02
rms(prec ) = 0.25490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3890
0.7303 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2208.21658525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.87573610
PAW double counting = 930574.30350723 -930018.07964383
entropy T*S EENTRO = 0.01195453
eigenvalues EBANDS = -816.48043714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.03684416 eV
energy without entropy = 439.02488963 energy(sigma->0) = 439.03285932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2317454E+00 (-0.2050921E+02)
number of electron 136.0000045 magnetization 0.0949284
augmentation part -7.5177591 magnetization -0.3293967
Broyden mixing:
rms(total) = 0.31571E+02 rms(broyden)= 0.31571E+02
rms(prec ) = 0.31872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
0.7316 0.0669 0.0669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2222.07483192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.71829788
PAW double counting = 941941.25798961 -941385.11087474
entropy T*S EENTRO = 0.01828772
eigenvalues EBANDS = -802.47746793
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.26858960 eV
energy without entropy = 439.25030188 energy(sigma->0) = 439.26249369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2481512E+01 (-0.2186211E+01)
number of electron 136.0000044 magnetization 0.2047018
augmentation part -7.5279380 magnetization -0.0069927
Broyden mixing:
rms(total) = 0.36556E+02 rms(broyden)= 0.36556E+02
rms(prec ) = 0.36830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2759
0.7222 0.1303 0.1303 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2221.30178113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.74431510
PAW double counting = 939195.79036598 -938639.62101216
entropy T*S EENTRO = 0.02984736
eigenvalues EBANDS = -805.73981203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.78707765 eV
energy without entropy = 436.75723030 energy(sigma->0) = 436.77712854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.2433702E+02 (-0.4623471E+01)
number of electron 136.0000043 magnetization 0.1707288
augmentation part -7.5603151 magnetization 0.0140466
Broyden mixing:
rms(total) = 0.37925E+02 rms(broyden)= 0.37925E+02
rms(prec ) = 0.38023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3357
0.7251 0.3473 0.3473 0.1293 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2248.63946053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.68794795
PAW double counting = 910208.69682498 -909653.17286467
entropy T*S EENTRO = 0.00354944
eigenvalues EBANDS = -754.44978360
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.12410240 eV
energy without entropy = 461.12055297 energy(sigma->0) = 461.12291926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1907294E+00 (-0.7309590E+00)
number of electron 136.0000045 magnetization 0.3432248
augmentation part -7.5469791 magnetization 0.2407114
Broyden mixing:
rms(total) = 0.43954E+02 rms(broyden)= 0.43954E+02
rms(prec ) = 0.44027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3658
0.6902 0.4629 0.4629 0.2291 0.2291 0.1206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2248.35687430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.08371774
PAW double counting = 913519.25900453 -912963.56279173
entropy T*S EENTRO = 0.02398073
eigenvalues EBANDS = -754.72001325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.93337297 eV
energy without entropy = 460.90939224 energy(sigma->0) = 460.92537939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1952537E+02 (-0.6193397E+01)
number of electron 136.0000038 magnetization 0.4945628
augmentation part -7.5614412 magnetization -0.2679301
Broyden mixing:
rms(total) = 0.43518E+02 rms(broyden)= 0.43518E+02
rms(prec ) = 0.43549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4237
0.7283 0.7283 0.6740 0.2614 0.2614 0.1203 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2311.58229007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.49420570
PAW double counting = 871854.31179963 -871299.63226608
entropy T*S EENTRO = -0.03691452
eigenvalues EBANDS = -673.48116700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.45874099 eV
energy without entropy = 480.49565551 energy(sigma->0) = 480.47104583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1659583E+01 (-0.3692862E+01)
number of electron 135.9999990 magnetization 0.5241125
augmentation part -8.7622953 magnetization -0.4002597
Broyden mixing:
rms(total) = 0.44899E+02 rms(broyden)= 0.44899E+02
rms(prec ) = 0.44948E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3714
0.7035 0.7035 0.6791 0.2605 0.2605 0.1974 0.1205 0.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2317.75429920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.27750927
PAW double counting = 822433.21736799 -821878.90674661
entropy T*S EENTRO = 0.01472773
eigenvalues EBANDS = -669.86816724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.79915814 eV
energy without entropy = 478.78443041 energy(sigma->0) = 478.79424889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3672015E+00 (-0.4715140E+00)
number of electron 135.9999995 magnetization 0.5926110
augmentation part -8.6544802 magnetization -0.2217281
Broyden mixing:
rms(total) = 0.45936E+02 rms(broyden)= 0.45936E+02
rms(prec ) = 0.45976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
0.8033 0.8033 0.6506 0.2396 0.2396 0.2556 0.1180 0.1587 0.1587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2317.83556049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.13544707
PAW double counting = 814668.72067658 -814114.48757982
entropy T*S EENTRO = -0.01498806
eigenvalues EBANDS = -670.18892922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.43195664 eV
energy without entropy = 478.44694471 energy(sigma->0) = 478.43695267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1330691E+02 (-0.2004702E+01)
number of electron 135.9999987 magnetization 0.5883954
augmentation part -8.9266125 magnetization 0.3663872
Broyden mixing:
rms(total) = 0.48892E+02 rms(broyden)= 0.48892E+02
rms(prec ) = 0.48956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4330
1.0096 1.0096 0.6473 0.2804 0.2804 0.3192 0.3192 0.1743 0.1743 0.1160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2328.17498351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.14897386
PAW double counting = 762810.29386441 -762256.27338115
entropy T*S EENTRO = 0.01538828
eigenvalues EBANDS = -673.96065336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.12504555 eV
energy without entropy = 465.10965727 energy(sigma->0) = 465.11991612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1311566E+02 (-0.9430749E+00)
number of electron 135.9999985 magnetization 0.6150808
augmentation part -8.9696261 magnetization 0.4769203
Broyden mixing:
rms(total) = 0.53970E+02 rms(broyden)= 0.53970E+02
rms(prec ) = 0.54041E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
1.1871 1.1871 0.6767 0.3532 0.3532 0.3152 0.3152 0.2742 0.1171 0.1713
0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2332.72619728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.38480475
PAW double counting = 732096.64478789 -731543.02473596
entropy T*S EENTRO = 0.03862264
eigenvalues EBANDS = -682.91206841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.00938887 eV
energy without entropy = 451.97076623 energy(sigma->0) = 451.99651465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.4385048E+01 (-0.2613043E+00)
number of electron 135.9999985 magnetization 0.6302138
augmentation part -8.9733401 magnetization 0.3999061
Broyden mixing:
rms(total) = 0.57149E+02 rms(broyden)= 0.57149E+02
rms(prec ) = 0.57217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4316
1.1899 1.1899 0.6726 0.3605 0.3605 0.2841 0.2841 0.2564 0.1732 0.1732
0.1224 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2335.10292703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.91927090
PAW double counting = 727395.72403778 -726842.34194279
entropy T*S EENTRO = 0.03758775
eigenvalues EBANDS = -685.14692832
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.62434121 eV
energy without entropy = 447.58675346 energy(sigma->0) = 447.61181196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.8036209E+00 (-0.5487940E-01)
number of electron 135.9999985 magnetization 0.6002284
augmentation part -8.9716785 magnetization 0.3704833
Broyden mixing:
rms(total) = 0.60018E+02 rms(broyden)= 0.60018E+02
rms(prec ) = 0.60084E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4227
1.2060 1.2060 0.6686 0.3782 0.3782 0.2766 0.2766 0.2186 0.2186 0.2144
0.2144 0.1167 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2335.30465735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.85783365
PAW double counting = 728389.71050164 -727836.35635471
entropy T*S EENTRO = 0.04179101
eigenvalues EBANDS = -685.78651139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.82072029 eV
energy without entropy = 446.77892927 energy(sigma->0) = 446.80678995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1423630E+01 (-0.1085789E+00)
number of electron 135.9999984 magnetization 0.5088721
augmentation part -8.9724114 magnetization 0.4580226
Broyden mixing:
rms(total) = 0.61136E+02 rms(broyden)= 0.61136E+02
rms(prec ) = 0.61200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4638
1.2183 1.2183 0.6709 0.5132 0.5132 0.3321 0.2783 0.2783 0.3518 0.3518
0.2923 0.1789 0.1789 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2334.70593755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.73005217
PAW double counting = 705455.46798372 -704902.18812729
entropy T*S EENTRO = 0.05889936
eigenvalues EBANDS = -687.87946058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.39709022 eV
energy without entropy = 445.33819086 energy(sigma->0) = 445.37745710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.4410752E+01 (-0.5065382E+00)
number of electron 135.9999984 magnetization 0.3534565
augmentation part -8.9636587 magnetization 0.4330752
Broyden mixing:
rms(total) = 0.63183E+02 rms(broyden)= 0.63183E+02
rms(prec ) = 0.63249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4962
1.2907 1.2907 0.6658 0.6658 0.6810 0.4189 0.3807 0.3807 0.2885 0.2885
0.3074 0.3074 0.1168 0.1804 0.1804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2328.47604305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.07399485
PAW double counting = 672721.87981975 -672168.53159792
entropy T*S EENTRO = 0.00193268
eigenvalues EBANDS = -689.36605947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.80784186 eV
energy without entropy = 449.80590919 energy(sigma->0) = 449.80719764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1857574E+01 (-0.7232811E+00)
number of electron 135.9999982 magnetization 0.3212769
augmentation part -8.9630802 magnetization 0.0405104
Broyden mixing:
rms(total) = 0.64562E+02 rms(broyden)= 0.64562E+02
rms(prec ) = 0.64623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
1.2678 1.2678 0.6875 0.6875 0.6837 0.4316 0.3858 0.3858 0.2896 0.2896
0.3132 0.3132 0.1805 0.1805 0.1168 0.0755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2322.95361522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.01275426
PAW double counting = 618617.92195902 -618064.59319777
entropy T*S EENTRO = 0.00717095
eigenvalues EBANDS = -693.07793209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.66541537 eV
energy without entropy = 451.65824442 energy(sigma->0) = 451.66302505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.5778562E-01 (-0.1830972E+00)
number of electron 135.9999982 magnetization 0.3190992
augmentation part -8.9659701 magnetization -0.1186569
Broyden mixing:
rms(total) = 0.67052E+02 rms(broyden)= 0.67052E+02
rms(prec ) = 0.67119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4455
1.2573 1.2573 0.6815 0.6815 0.6856 0.4315 0.3841 0.3841 0.2893 0.2893
0.3131 0.3131 0.1805 0.1805 0.1168 0.0636 0.0636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2319.18389809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.13594696
PAW double counting = 616164.52503682 -615611.12556829
entropy T*S EENTRO = -0.00703836
eigenvalues EBANDS = -696.72316886
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.72320099 eV
energy without entropy = 451.73023935 energy(sigma->0) = 451.72554711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3025295E-02 (-0.2104683E-01)
number of electron 135.9999982 magnetization 0.2945832
augmentation part -8.9618402 magnetization -0.1621919
Broyden mixing:
rms(total) = 0.68788E+02 rms(broyden)= 0.68788E+02
rms(prec ) = 0.68854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4240
1.2455 1.2455 0.6875 0.6875 0.6875 0.4336 0.3836 0.3836 0.2894 0.2894
0.3100 0.3100 0.1805 0.1805 0.1168 0.0806 0.0806 0.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2319.10409726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.13584755
PAW double counting = 614839.91752378 -614286.51836148
entropy T*S EENTRO = -0.01074797
eigenvalues EBANDS = -696.79602796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.72622628 eV
energy without entropy = 451.73697426 energy(sigma->0) = 451.72980894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.5104579E-01 (-0.3292832E-01)
number of electron 135.9999981 magnetization 0.3042733
augmentation part -8.9619480 magnetization -0.2296028
Broyden mixing:
rms(total) = 0.69997E+02 rms(broyden)= 0.69997E+02
rms(prec ) = 0.70066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
1.2257 1.2257 0.6994 0.6994 0.6868 0.4367 0.3821 0.3821 0.2902 0.2902
0.3103 0.3103 0.1807 0.1807 0.1168 0.1017 0.1061 0.0962 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2317.36394209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.16133646
PAW double counting = 605412.04600032 -604858.61990832
entropy T*S EENTRO = -0.01484586
eigenvalues EBANDS = -698.48248024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.77727207 eV
energy without entropy = 451.79211793 energy(sigma->0) = 451.78222069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8771564E+00 (-0.8709198E-02)
number of electron 135.9999982 magnetization 0.3047083
augmentation part -8.9630169 magnetization -0.2673873
Broyden mixing:
rms(total) = 0.70342E+02 rms(broyden)= 0.70342E+02
rms(prec ) = 0.70410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
1.1972 1.1972 0.7425 0.7425 0.6886 0.4377 0.3829 0.3829 0.2903 0.2903
0.3202 0.3202 0.2060 0.1805 0.1805 0.1168 0.1581 0.1581 0.1145 0.1145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.24580419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.21505218
PAW double counting = 610949.54638958 -610396.08570020
entropy T*S EENTRO = -0.00929566
eigenvalues EBANDS = -698.70989359
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.65442848 eV
energy without entropy = 452.66372415 energy(sigma->0) = 452.65752704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1446409E+00 (-0.1433994E-01)
number of electron 135.9999982 magnetization 0.3048668
augmentation part -8.9636590 magnetization -0.2373146
Broyden mixing:
rms(total) = 0.71016E+02 rms(broyden)= 0.71016E+02
rms(prec ) = 0.71086E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
1.1911 1.1911 0.7407 0.7407 0.6892 0.4356 0.3799 0.3799 0.2905 0.2905
0.3187 0.3187 0.1806 0.1806 0.1902 0.1168 0.1703 0.1703 0.1147 0.1147
0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.51684816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.16640209
PAW double counting = 607965.22866166 -607411.78698960
entropy T*S EENTRO = -0.01303669
eigenvalues EBANDS = -699.60938232
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.50978754 eV
energy without entropy = 452.52282422 energy(sigma->0) = 452.51413310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4316063E-02 (-0.1492648E-02)
number of electron 135.9999982 magnetization 0.3100028
augmentation part -8.9625653 magnetization -0.2306770
Broyden mixing:
rms(total) = 0.71395E+02 rms(broyden)= 0.71395E+02
rms(prec ) = 0.71466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3744
1.1926 1.1926 0.7397 0.7397 0.6885 0.4360 0.3803 0.3803 0.2904 0.2904
0.3190 0.3190 0.1806 0.1806 0.1950 0.1168 0.1658 0.1658 0.1136 0.1136
0.0125 0.0245
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.52456294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.16554194
PAW double counting = 608061.90975339 -607508.46805788
entropy T*S EENTRO = -0.01310495
eigenvalues EBANDS = -699.60679894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.50547147 eV
energy without entropy = 452.51857642 energy(sigma->0) = 452.50983979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.2411616E+01 (-0.4286453E-01)
number of electron 135.9999982 magnetization 0.3099843
augmentation part -8.9565956 magnetization -0.5592846
Broyden mixing:
rms(total) = 0.69547E+02 rms(broyden)= 0.69547E+02
rms(prec ) = 0.69612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3677
1.1949 1.1949 0.7355 0.7355 0.6917 0.4297 0.3711 0.3711 0.2902 0.2902
0.3133 0.3133 0.1620 0.1620 0.1805 0.1805 0.1168 0.1634 0.1634 0.1352
0.1352 0.0984 0.0273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.40934828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.25264691
PAW double counting = 611366.68122437 -610813.20226041
entropy T*S EENTRO = -0.01039395
eigenvalues EBANDS = -697.26327224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.91708732 eV
energy without entropy = 454.92748127 energy(sigma->0) = 454.92055197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4768669E+00 (-0.5044081E-02)
number of electron 135.9999982 magnetization 0.3380596
augmentation part -8.9569823 magnetization -0.4014843
Broyden mixing:
rms(total) = 0.69185E+02 rms(broyden)= 0.69185E+02
rms(prec ) = 0.69251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
1.2232 1.2232 0.7369 0.7369 0.6941 0.3235 0.3235 0.3841 0.3841 0.2912
0.2912 0.3148 0.3148 0.2983 0.2983 0.2021 0.2021 0.1804 0.1804 0.1168
0.1715 0.1445 0.1445 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.01789302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.22194717
PAW double counting = 615337.50410686 -614784.04547870
entropy T*S EENTRO = -0.01016198
eigenvalues EBANDS = -697.14219030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.44022042 eV
energy without entropy = 454.45038240 energy(sigma->0) = 454.44360775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.5428262E+01 (-0.1992618E+00)
number of electron 135.9999983 magnetization 0.3683996
augmentation part -8.9470496 magnetization -0.0182079
Broyden mixing:
rms(total) = 0.66265E+02 rms(broyden)= 0.66265E+02
rms(prec ) = 0.66322E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4277
1.2817 1.2817 0.9548 0.9548 0.6854 0.4296 0.4296 0.5190 0.5190 0.3905
0.3905 0.2884 0.2884 0.3324 0.3324 0.2787 0.1860 0.1860 0.1803 0.1803
0.1168 0.1737 0.1450 0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2317.69872816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.02177164
PAW double counting = 662181.10489330 -661627.79215677
entropy T*S EENTRO = 0.00791855
eigenvalues EBANDS = -690.10545743
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.86848259 eV
energy without entropy = 459.86056404 energy(sigma->0) = 459.86584307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1775484E+02 (-0.1814824E+01)
number of electron 135.9999988 magnetization 0.3348681
augmentation part -8.8294567 magnetization 0.5243296
Broyden mixing:
rms(total) = 0.60420E+02 rms(broyden)= 0.60420E+02
rms(prec ) = 0.60460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
1.3375 1.3375 1.1342 1.1342 0.7425 0.4346 0.4346 0.5496 0.5496 0.4078
0.4078 0.2884 0.2884 0.3238 0.3238 0.3289 0.1860 0.1860 0.2615 0.1803
0.1803 0.1168 0.1756 0.1449 0.1449 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.40841720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.92172579
PAW double counting = 838760.47450020 -838207.35838593
entropy T*S EENTRO = 0.00479182
eigenvalues EBANDS = -673.54122297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.62332487 eV
energy without entropy = 477.61853305 energy(sigma->0) = 477.62172759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4487904E+01 (-0.6015526E+00)
number of electron 135.9999987 magnetization 0.3678226
augmentation part -8.8751362 magnetization 0.9293858
Broyden mixing:
rms(total) = 0.54596E+02 rms(broyden)= 0.54596E+02
rms(prec ) = 0.54651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4458
1.4644 1.4644 1.0684 1.0684 0.7285 0.4350 0.4350 0.5520 0.5520 0.4093
0.4093 0.2885 0.2885 0.3424 0.3424 0.1861 0.1861 0.2825 0.2836 0.2836
0.1803 0.1803 0.1168 0.1751 0.1449 0.1449 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2325.21414058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.75773955
PAW double counting = 917235.23931709 -916682.88789418
entropy T*S EENTRO = -0.01228149
eigenvalues EBANDS = -670.60562527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.13542075 eV
energy without entropy = 473.14770223 energy(sigma->0) = 473.13951458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1002316E+02 (-0.5270479E+00)
number of electron 135.9999986 magnetization 0.3961697
augmentation part -8.8967536 magnetization 2.0895437
Broyden mixing:
rms(total) = 0.56697E+02 rms(broyden)= 0.56697E+02
rms(prec ) = 0.56762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4351
1.4678 1.4678 1.0756 1.0756 0.7078 0.4350 0.4350 0.5506 0.5506 0.4234
0.4234 0.2885 0.2885 0.3308 0.3308 0.1862 0.1862 0.3298 0.2600 0.1168
0.1803 0.1803 0.1749 0.2018 0.2018 0.1451 0.1451 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2334.28459476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.79108966
PAW double counting = 959567.67503556 -959015.94694499
entropy T*S EENTRO = 0.00902044
eigenvalues EBANDS = -672.92295034
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.11226098 eV
energy without entropy = 463.10324054 energy(sigma->0) = 463.10925417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2013729E+01 (-0.2094203E+00)
number of electron 135.9999987 magnetization 0.3874071
augmentation part -8.8889928 magnetization 1.8073895
Broyden mixing:
rms(total) = 0.57739E+02 rms(broyden)= 0.57739E+02
rms(prec ) = 0.57801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
1.4921 1.4921 1.1119 1.1119 0.6869 0.5448 0.5448 0.4321 0.4321 0.4167
0.4167 0.3646 0.3646 0.2885 0.2885 0.2774 0.3416 0.1863 0.1863 0.2631
0.2531 0.2531 0.1803 0.1803 0.1168 0.1749 0.1450 0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2336.14842859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.80468366
PAW double counting = 985837.56538224 -985285.80734861
entropy T*S EENTRO = -0.00372759
eigenvalues EBANDS = -669.04898823
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.12599028 eV
energy without entropy = 465.12971787 energy(sigma->0) = 465.12723281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1898871E+01 (-0.3774196E-01)
number of electron 135.9999987 magnetization 0.3805524
augmentation part -8.8926066 magnetization 1.5877212
Broyden mixing:
rms(total) = 0.56649E+02 rms(broyden)= 0.56649E+02
rms(prec ) = 0.56710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4395
1.4517 1.4517 1.1296 1.1296 0.4352 0.4352 0.6484 0.5548 0.5548 0.3699
0.3699 0.3727 0.3727 0.3933 0.3933 0.2885 0.2885 0.3870 0.1862 0.1862
0.3300 0.2743 0.1803 0.1803 0.1168 0.2151 0.1746 0.1450 0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2334.47740513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.96992444
PAW double counting = 980681.86568391 -980130.04081453
entropy T*S EENTRO = -0.00122412
eigenvalues EBANDS = -668.72523920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 467.02486122 eV
energy without entropy = 467.02608534 energy(sigma->0) = 467.02526926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1304527E+01 (-0.4692794E-01)
number of electron 135.9999987 magnetization 0.3287215
augmentation part -8.8960305 magnetization 1.8696841
Broyden mixing:
rms(total) = 0.56715E+02 rms(broyden)= 0.56715E+02
rms(prec ) = 0.56780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4461
1.4481 1.4481 1.1208 1.1208 0.6745 0.5749 0.5749 0.5716 0.5716 0.4341
0.4341 0.3808 0.3808 0.3962 0.3962 0.2885 0.2885 0.1862 0.1862 0.3490
0.3490 0.2663 0.1168 0.1803 0.1803 0.2112 0.2112 0.1753 0.1450 0.1450
0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2335.34990950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.10107222
PAW double counting = 1001164.15750401 -1000612.52495434
entropy T*S EENTRO = -0.00821470
eigenvalues EBANDS = -669.82680420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.72033377 eV
energy without entropy = 465.72854847 energy(sigma->0) = 465.72307200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.3624675E+01 (-0.5372553E-01)
number of electron 135.9999987 magnetization 0.2663114
augmentation part -8.8845300 magnetization 1.8203214
Broyden mixing:
rms(total) = 0.56742E+02 rms(broyden)= 0.56742E+02
rms(prec ) = 0.56804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4659
1.4395 1.4395 1.1385 1.1385 0.9040 0.9040 0.4332 0.4332 0.5809 0.5809
0.6361 0.1862 0.1862 0.3905 0.3905 0.2885 0.2885 0.3833 0.3833 0.3615
0.3615 0.3026 0.2708 0.2708 0.2492 0.1803 0.1803 0.1168 0.1750 0.1450
0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2332.61869279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.35704062
PAW double counting = 1024613.71108574 -1024062.01620456
entropy T*S EENTRO = -0.01701288
eigenvalues EBANDS = -668.73091122
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.34500840 eV
energy without entropy = 469.36202129 energy(sigma->0) = 469.35067936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3937743E+01 (-0.1096675E+00)
number of electron 135.9999988 magnetization 0.2580833
augmentation part -8.8466607 magnetization 1.7933255
Broyden mixing:
rms(total) = 0.55049E+02 rms(broyden)= 0.55049E+02
rms(prec ) = 0.55107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.4624 1.4624 1.1118 1.1118 0.9566 0.9566 0.4331 0.4331 0.5804 0.5804
0.6358 0.1862 0.1862 0.2885 0.2885 0.3796 0.3796 0.3883 0.3883 0.3894
0.3894 0.2882 0.2882 0.2683 0.1168 0.1803 0.1803 0.2108 0.2108 0.1751
0.1450 0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2329.49453250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.02013951
PAW double counting = 1099309.61621499 -1098757.91935688
entropy T*S EENTRO = -0.01273954
eigenvalues EBANDS = -668.26047993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.28275136 eV
energy without entropy = 473.29549090 energy(sigma->0) = 473.28699787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.3095165E+00 (-0.3848963E-01)
number of electron 135.9999988 magnetization 0.2571063
augmentation part -8.8264957 magnetization 1.7477211
Broyden mixing:
rms(total) = 0.54176E+02 rms(broyden)= 0.54176E+02
rms(prec ) = 0.54235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
1.4713 1.4713 1.1050 1.1050 0.9631 0.9631 0.6353 0.5810 0.5810 0.4331
0.4331 0.3764 0.3764 0.3925 0.3925 0.3919 0.3919 0.2885 0.2885 0.1862
0.1862 0.3067 0.3067 0.2662 0.1803 0.1803 0.2281 0.2281 0.1168 0.1750
0.1450 0.1450 0.0650 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.25105914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.64880950
PAW double counting = 1144311.32251059 -1143759.69559844
entropy T*S EENTRO = -0.01453853
eigenvalues EBANDS = -667.49402183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.59226788 eV
energy without entropy = 473.60680641 energy(sigma->0) = 473.59711406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.9264846E-01 (-0.3191242E-02)
number of electron 135.9999989 magnetization 0.2569699
augmentation part -8.8204678 magnetization 1.7619610
Broyden mixing:
rms(total) = 0.54317E+02 rms(broyden)= 0.54317E+02
rms(prec ) = 0.54375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4561
1.4963 1.4963 0.9987 0.9987 1.0374 1.0374 0.4331 0.4331 0.5813 0.5813
0.6391 0.3789 0.3789 0.1862 0.1862 0.2258 0.2885 0.2885 0.3779 0.3779
0.3716 0.3716 0.3818 0.3818 0.2998 0.2569 0.2569 0.2565 0.1803 0.1803
0.1168 0.1750 0.1450 0.1450 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2329.97489686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.70531752
PAW double counting = 1139344.95340955 -1138793.31348017
entropy T*S EENTRO = -0.01558069
eigenvalues EBANDS = -667.63300270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.68491633 eV
energy without entropy = 473.70049702 energy(sigma->0) = 473.69010990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.2648251E-01 (-0.3728191E-03)
number of electron 135.9999989 magnetization 0.2393541
augmentation part -8.8175619 magnetization 1.7538991
Broyden mixing:
rms(total) = 0.54317E+02 rms(broyden)= 0.54317E+02
rms(prec ) = 0.54374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
1.5065 1.5065 1.0320 1.0320 1.0069 1.0069 0.6444 0.5813 0.5813 0.4331
0.4331 0.3851 0.3851 0.3827 0.3827 0.2885 0.2885 0.3655 0.3655 0.3731
0.3731 0.1862 0.1862 0.2282 0.3113 0.2614 0.2614 0.2566 0.1803 0.1803
0.1168 0.1750 0.1450 0.1450 0.0231 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2329.95612883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.71474947
PAW double counting = 1138264.37537396 -1137712.73191462
entropy T*S EENTRO = -0.01622074
eigenvalues EBANDS = -667.61874618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.71139884 eV
energy without entropy = 473.72761958 energy(sigma->0) = 473.71680576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1154830E+01 (-0.1626478E-01)
number of electron 135.9999990 magnetization 0.2527972
augmentation part -8.7306017 magnetization 2.0057291
Broyden mixing:
rms(total) = 0.54884E+02 rms(broyden)= 0.54884E+02
rms(prec ) = 0.54933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4402
1.5055 1.5055 1.0383 1.0383 1.0105 1.0105 0.6445 0.5814 0.5814 0.4331
0.4331 0.3765 0.3765 0.3796 0.3796 0.3755 0.3755 0.3489 0.3489 0.2885
0.2885 0.1862 0.1862 0.2280 0.2932 0.2552 0.2481 0.2481 0.1803 0.1803
0.1168 0.1750 0.1450 0.1450 0.1782 0.1782 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2328.69188975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.96241631
PAW double counting = 1102329.26079183 -1101777.51640200
entropy T*S EENTRO = -0.03904656
eigenvalues EBANDS = -667.55859299
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.86622896 eV
energy without entropy = 474.90527552 energy(sigma->0) = 474.87924448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4197161E+00 (-0.4726292E-02)
number of electron 135.9999991 magnetization 0.3744925
augmentation part -8.6993583 magnetization 2.2032810
Broyden mixing:
rms(total) = 0.54247E+02 rms(broyden)= 0.54247E+02
rms(prec ) = 0.54295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4737
1.5239 1.5239 1.2119 1.2119 1.0719 1.0719 0.6026 0.6026 0.4330 0.4330
0.5861 0.5861 0.6061 0.4749 0.3919 0.3919 0.2885 0.2885 0.3965 0.3965
0.1862 0.1862 0.2283 0.3325 0.3325 0.3355 0.3355 0.2706 0.2706 0.2597
0.1168 0.1803 0.1803 0.1450 0.1450 0.1750 0.2024 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2328.41304531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.96841265
PAW double counting = 1114170.77311778 -1113619.02820350
entropy T*S EENTRO = -0.04115488
eigenvalues EBANDS = -667.41014115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.28594503 eV
energy without entropy = 475.32709991 energy(sigma->0) = 475.29966332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1783836E+01 (-0.1112751E+00)
number of electron 135.9999989 magnetization 0.5174016
augmentation part -8.8231543 magnetization 2.0081009
Broyden mixing:
rms(total) = 0.52155E+02 rms(broyden)= 0.52155E+02
rms(prec ) = 0.52217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5059
1.5480 1.5480 1.5720 1.5720 1.1098 1.1098 0.7213 0.7213 0.5972 0.5972
0.4330 0.4330 0.6628 0.4987 0.4987 0.4068 0.4068 0.2885 0.2885 0.1862
0.1862 0.2272 0.3872 0.3872 0.4067 0.3199 0.3199 0.3401 0.2649 0.2649
0.2623 0.1803 0.1803 0.1168 0.1450 0.1450 0.1750 0.1986 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2329.66700401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.52643417
PAW double counting = 1228669.97952925 -1228118.36113440
entropy T*S EENTRO = -0.00012196
eigenvalues EBANDS = -668.29651007
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.50210936 eV
energy without entropy = 473.50223132 energy(sigma->0) = 473.50215001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.6850622E+00 (-0.1115512E+00)
number of electron 135.9999996 magnetization 0.6837658
augmentation part -8.6431632 magnetization 1.4633891
Broyden mixing:
rms(total) = 0.49843E+02 rms(broyden)= 0.49843E+02
rms(prec ) = 0.49896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5050
1.6672 1.6672 1.5407 1.5407 1.1378 1.1378 0.7452 0.7452 0.6813 0.6000
0.6000 0.4330 0.4330 0.5106 0.5106 0.4050 0.4050 0.1862 0.1862 0.2272
0.2885 0.2885 0.4082 0.3818 0.3818 0.3189 0.3189 0.3146 0.2630 0.2630
0.2634 0.1168 0.1803 0.1803 0.1450 0.1450 0.0231 0.1750 0.1917 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.16977936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.71173135
PAW double counting = 1386777.52659477 -1386226.06893950
entropy T*S EENTRO = -0.00610349
eigenvalues EBANDS = -667.75665425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.18717156 eV
energy without entropy = 474.19327504 energy(sigma->0) = 474.18920605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1383199E+00 (-0.1233393E+00)
number of electron 135.9999998 magnetization 0.6444210
augmentation part -8.6191815 magnetization 1.1396692
Broyden mixing:
rms(total) = 0.48709E+02 rms(broyden)= 0.48709E+02
rms(prec ) = 0.48763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4934
1.6658 1.6658 1.5397 1.5397 1.1377 1.1377 0.7439 0.7439 0.6812 0.6001
0.6001 0.4330 0.4330 0.5120 0.5120 0.4049 0.4049 0.2885 0.2885 0.1862
0.1862 0.4087 0.3820 0.3820 0.2271 0.3190 0.3190 0.3119 0.2625 0.2625
0.2638 0.1803 0.1803 0.1168 0.1450 0.1450 0.1750 0.1996 0.1996 0.0231
0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.15393366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.45842258
PAW double counting = 1465393.62507639 -1464842.18701988
entropy T*S EENTRO = -0.00140085
eigenvalues EBANDS = -666.87259273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.32549143 eV
energy without entropy = 474.32689228 energy(sigma->0) = 474.32595838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7208505E+00 (-0.1478771E-01)
number of electron 135.9999998 magnetization 0.6260225
augmentation part -8.6417241 magnetization 1.1345108
Broyden mixing:
rms(total) = 0.48966E+02 rms(broyden)= 0.48966E+02
rms(prec ) = 0.49022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
1.6733 1.6733 1.5145 1.5145 1.1342 1.1342 0.7349 0.7349 0.4330 0.4330
0.4753 0.6059 0.6059 0.6860 0.5265 0.5265 0.1862 0.1862 0.2275 0.4026
0.4026 0.2885 0.2885 0.3619 0.3619 0.3939 0.3686 0.3184 0.3184 0.3049
0.3049 0.2667 0.2667 0.2619 0.1168 0.1803 0.1803 0.1450 0.1450 0.1750
0.1997 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.44378390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.68526560
PAW double counting = 1443747.95670271 -1443196.49962070
entropy T*S EENTRO = -0.00181688
eigenvalues EBANDS = -667.09535945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.60464092 eV
energy without entropy = 473.60645779 energy(sigma->0) = 473.60524654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.9437012E-01 (-0.2794845E-02)
number of electron 135.9999998 magnetization 0.6371992
augmentation part -8.6413146 magnetization 1.1506269
Broyden mixing:
rms(total) = 0.49048E+02 rms(broyden)= 0.49048E+02
rms(prec ) = 0.49103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4976
1.7010 1.7010 1.4853 1.4853 1.1437 1.1437 0.7357 0.7357 0.6072 0.6879
0.6065 0.6065 0.4330 0.4330 0.5294 0.5294 0.4030 0.4030 0.1862 0.1862
0.2274 0.2885 0.2885 0.4073 0.3754 0.3754 0.3156 0.3156 0.3425 0.2937
0.2937 0.2656 0.2656 0.2622 0.1803 0.1803 0.1168 0.1450 0.1450 0.0231
0.1750 0.1892 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.11496379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.73171749
PAW double counting = 1446334.94334173 -1445783.47511380
entropy T*S EENTRO = -0.00143467
eigenvalues EBANDS = -667.29488566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.69901104 eV
energy without entropy = 473.70044571 energy(sigma->0) = 473.69948926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1426701E+00 (-0.8197525E-02)
number of electron 135.9999998 magnetization 0.6123664
augmentation part -8.6404423 magnetization 1.1212245
Broyden mixing:
rms(total) = 0.48624E+02 rms(broyden)= 0.48624E+02
rms(prec ) = 0.48679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5291
1.9096 1.9096 1.3515 1.3515 1.2371 1.2371 1.1439 0.7753 0.7753 0.7181
0.4330 0.4330 0.5949 0.5949 0.5284 0.5284 0.4511 0.4511 0.4218 0.4218
0.3982 0.3982 0.2885 0.2885 0.1862 0.1862 0.2274 0.4064 0.4064 0.3218
0.3218 0.3136 0.3136 0.2647 0.2647 0.2616 0.1803 0.1803 0.1168 0.1450
0.1450 0.1750 0.2011 0.0231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.05196007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.92909343
PAW double counting = 1468392.16132909 -1467840.63255186
entropy T*S EENTRO = -0.00450194
eigenvalues EBANDS = -668.36066559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.55634093 eV
energy without entropy = 473.56084287 energy(sigma->0) = 473.55784158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.4352551E+01 (-0.2952396E+00)
number of electron 136.0000026 magnetization 0.8339414
augmentation part -7.9009290 magnetization 0.8330436
Broyden mixing:
rms(total) = 0.46153E+02 rms(broyden)= 0.46153E+02
rms(prec ) = 0.46181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
1.7453 1.2560 1.2560 1.2779 1.2779 0.9584 0.9584 0.8318 0.3967 0.6000
0.6000 0.6245 0.6245 0.4365 0.4365 0.2443 0.5489 0.5489 0.1279 0.3548
0.3548 0.0775 0.0775 0.1199 0.1199 0.0236 0.3639 0.3639 0.4135 0.4135
0.3487 0.3487 0.1354 0.1744 0.1744 0.2558 0.2558 0.3405 0.2941 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2321.04241728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.40585770
PAW double counting = 1598450.57169180 -1597898.74106041
entropy T*S EENTRO = 0.01593320
eigenvalues EBANDS = -672.86318261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.90889173 eV
energy without entropy = 477.89295853 energy(sigma->0) = 477.90358067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.7141441E+01 (-0.1871929E+02)
number of electron 136.0000042 magnetization 0.5491826
augmentation part -7.5728057 magnetization -2.0173829
Broyden mixing:
rms(total) = 0.47746E+02 rms(broyden)= 0.47746E+02
rms(prec ) = 0.47771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4984
1.4513 1.4513 1.6915 1.2862 1.0492 1.0492 0.8812 0.8812 0.4132 0.6999
0.6999 0.5936 0.5936 0.2359 0.5730 0.5730 0.3942 0.3942 0.1134 0.0858
0.0858 0.1085 0.1085 0.3648 0.3648 0.0238 0.3725 0.3725 0.1638 0.1638
0.3683 0.3683 0.3732 0.3732 0.1508 0.3048 0.3048 0.2260 0.2260 0.2492
0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2291.91407741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.35616203
PAW double counting = 1051479.82602616 -1050924.49386357
entropy T*S EENTRO = -0.00949699
eigenvalues EBANDS = -696.37587804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.05033285 eV
energy without entropy = 485.05982984 energy(sigma->0) = 485.05349851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4826047E+01 (-0.4821103E+01)
number of electron 136.0000050 magnetization 0.0764575
augmentation part -7.5113765 magnetization -2.9857109
Broyden mixing:
rms(total) = 0.33589E+02 rms(broyden)= 0.33589E+02
rms(prec ) = 0.33618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5000
1.8844 1.4902 1.4902 1.0464 1.0464 1.0213 0.8808 0.8808 0.7645 0.7645
0.3820 0.5898 0.5898 0.2615 0.5782 0.5782 0.3921 0.3921 0.1348 0.3981
0.3981 0.1321 0.1321 0.0697 0.0697 0.0242 0.2263 0.2263 0.3612 0.3612
0.3926 0.3926 0.3628 0.3628 0.1275 0.2034 0.2034 0.2487 0.2487 0.3361
0.3155 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2278.08644205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.47440633
PAW double counting = 1095494.52734977 -1094939.06584301
entropy T*S EENTRO = -0.01223728
eigenvalues EBANDS = -718.03792034
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.22428549 eV
energy without entropy = 480.23652277 energy(sigma->0) = 480.22836458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3940395E+01 (-0.1911242E+01)
number of electron 136.0000049 magnetization -1.2406053
augmentation part -7.5118151 magnetization -4.3092776
Broyden mixing:
rms(total) = 0.36011E+02 rms(broyden)= 0.36011E+02
rms(prec ) = 0.36036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5161
1.9524 1.6322 1.6322 0.9749 0.9749 0.9745 0.9745 1.0378 1.0378 0.3741
0.5654 0.5654 0.2404 0.5521 0.5521 0.5729 0.5729 0.3719 0.3719 0.5972
0.1327 0.1257 0.1257 0.0727 0.0727 0.4717 0.3261 0.3261 0.0244 0.3575
0.3575 0.3849 0.3849 0.3134 0.3134 0.3392 0.2337 0.2337 0.1462 0.2082
0.2082 0.2713 0.2332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2279.80607969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.79348464
PAW double counting = 1100796.09436079 -1100240.77637765
entropy T*S EENTRO = -0.00842447
eigenvalues EBANDS = -716.79988853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.28389054 eV
energy without entropy = 476.29231501 energy(sigma->0) = 476.28669870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.3854013E+02 (-0.1405158E+02)
number of electron 136.0000042 magnetization -2.0849634
augmentation part -7.7775668 magnetization -4.5523353
Broyden mixing:
rms(total) = 0.45926E+02 rms(broyden)= 0.45926E+02
rms(prec ) = 0.45936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5191
1.6592 1.6592 1.9109 0.9713 0.9713 1.0361 1.0361 1.0043 1.0043 0.6413
0.6413 0.7499 0.3400 0.5508 0.5508 0.5798 0.5798 0.2037 0.3715 0.3715
0.1386 0.1117 0.1117 0.0862 0.0862 0.0204 0.2777 0.2777 0.3536 0.3536
0.3797 0.3797 0.4068 0.4068 0.4071 0.3268 0.3268 0.1562 0.1562 0.2729
0.2729 0.2222 0.2222 0.2536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2290.69285215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.34486552
PAW double counting = 856278.73235103 -855723.12403238
entropy T*S EENTRO = 0.00052417
eigenvalues EBANDS = -686.12089095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.82401893 eV
energy without entropy = 514.82349476 energy(sigma->0) = 514.82384420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.3210939E+02 (-0.5415795E+01)
number of electron 136.0000038 magnetization -3.1554945
augmentation part -7.8548419 magnetization -6.2114737
Broyden mixing:
rms(total) = 0.47287E+02 rms(broyden)= 0.47287E+02
rms(prec ) = 0.47298E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
1.4990 1.4990 1.1393 1.1393 0.8192 0.8192 1.0708 0.9267 0.9267 0.6315
0.6315 0.2923 0.5393 0.5393 0.5120 0.5120 0.2370 0.2370 0.1340 0.1086
0.0860 0.0860 0.4244 0.4244 0.3340 0.3340 0.3920 0.3920 0.0235 0.0315
0.1647 0.1647 0.3659 0.2750 0.2750 0.2190 0.2190 0.1996 0.2750 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2293.40458803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.95501015
PAW double counting = 843795.08367626 -843239.07708977
entropy T*S EENTRO = -0.01677793
eigenvalues EBANDS = -676.07058580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.93340932 eV
energy without entropy = 546.95018725 energy(sigma->0) = 546.93900196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1744822E+04 (-0.1421325E+04)
number of electron 136.0000067 magnetization -3.1514672
augmentation part -6.9533935 magnetization 1.9592000
Broyden mixing:
rms(total) = 0.52053E+02 rms(broyden)= 0.52050E+02
rms(prec ) = 0.52098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4676
1.4986 1.4986 1.1389 1.1389 0.8187 0.8187 1.0708 0.9266 0.9266 0.6316
0.6316 0.2924 0.5388 0.5388 0.5119 0.5119 0.4250 0.4250 0.2370 0.2370
0.1354 0.1072 0.0861 0.0861 0.3338 0.3338 0.3920 0.3920 0.0010 0.0212
0.0325 0.1659 0.1659 0.3658 0.2759 0.2759 0.2172 0.2172 0.2757 0.2757
0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.98247879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.49582459
PAW double counting = 348212.53857035 -347645.71662078
entropy T*S EENTRO = 0.02373230
eigenvalues EBANDS = -2442.62945193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1197.88828871 eV
energy without entropy = -1197.91202101 energy(sigma->0) = -1197.89619948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) : 0.1790124E+04 (-0.3834474E+04)
number of electron 136.0000027 magnetization -3.1550017
augmentation part -7.9885260 magnetization 0.8782557
Broyden mixing:
rms(total) = 0.50003E+02 rms(broyden)= 0.50001E+02
rms(prec ) = 0.50021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4609
1.3816 1.3816 1.2927 1.2134 1.2134 0.8515 0.8515 0.8865 0.8865 0.6133
0.6133 0.2930 0.5035 0.5035 0.4862 0.4862 0.2802 0.2802 0.1540 0.1011
0.1011 0.1009 0.4183 0.4183 0.3487 0.3487 0.3918 0.3918 0.3913 0.0134
0.0030 0.0004 0.0443 0.1599 0.1599 0.2965 0.2965 0.2040 0.2040 0.1979
0.3143 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.05644578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.03318483
PAW double counting = 348513.57250046 -347942.24311685
entropy T*S EENTRO = -0.00287713
eigenvalues EBANDS = -656.37512032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.23554029 eV
energy without entropy = 592.23841742 energy(sigma->0) = 592.23649933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.4012415E+04 (-0.3800876E+04)
number of electron 136.0000064 magnetization -3.1651278
augmentation part -6.7396215 magnetization 8.5666774
Broyden mixing:
rms(total) = 0.58007E+02 rms(broyden)= 0.58005E+02
rms(prec ) = 0.58046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4514
1.2377 1.2377 1.3782 1.3782 1.3130 0.8490 0.8490 0.8735 0.8735 0.6131
0.6131 0.2999 0.5044 0.5044 0.4849 0.4849 0.2782 0.2782 0.4170 0.4170
0.3508 0.3508 0.1448 0.1074 0.1059 0.1059 0.3919 0.3919 0.3938 0.1840
0.1840 0.2963 0.2963 0.3047 0.2672 0.2200 0.2200 0.1423 0.0450 0.0130
0.0031 0.0031 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.88047967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.21365246
PAW double counting = 348594.02558155 -348026.82690541
entropy T*S EENTRO = 0.00430019
eigenvalues EBANDS = -4665.66213416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3420.17950524 eV
energy without entropy = -3420.18380543 energy(sigma->0) = -3420.18093864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5088233E+04 (-0.1323125E+05)
number of electron 136.0000032 magnetization -3.0717806
augmentation part -7.6326293 magnetization 5.1895406
Broyden mixing:
rms(total) = 0.59881E+02 rms(broyden)= 0.59874E+02
rms(prec ) = 0.59896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4416
1.3785 1.3785 1.3069 1.2457 1.2457 0.8462 0.8462 0.8754 0.8754 0.6140
0.6140 0.3007 0.5034 0.5034 0.4838 0.4838 0.4171 0.4171 0.2788 0.2788
0.3505 0.3505 0.3917 0.3917 0.3944 0.1379 0.1092 0.1092 0.1104 0.2945
0.2945 0.1836 0.1836 0.3055 0.2556 0.2556 0.2007 0.1397 0.0461 0.0193
0.0051 0.0051 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.86464732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.47842924
PAW double counting = 348420.69858951 -347854.03254669
entropy T*S EENTRO = 0.03337993
eigenvalues EBANDS = -9752.14244599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8508.41231507 eV
energy without entropy = -8508.44569500 energy(sigma->0) = -8508.42344171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4284426E+04 (-0.3748885E+04)
number of electron 136.0000066 magnetization -0.9474836
augmentation part -6.9402886 magnetization 2.0485298
Broyden mixing:
rms(total) = 0.66698E+02 rms(broyden)= 0.66697E+02
rms(prec ) = 0.66758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4067
1.4394 1.4394 1.2952 1.2952 0.8505 0.8505 0.7487 0.7487 0.4774 0.4774
0.4918 0.4239 0.4239 0.4236 0.4236 0.3559 0.3559 0.3292 0.3292 0.3608
0.3608 0.3288 0.3288 0.2011 0.2011 0.1744 0.1744 0.1451 0.1451 0.2168
0.1005 0.1156 0.1156 0.0512 0.0253 0.0253 0.0093 0.0049 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.26921616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.37244077
PAW double counting = 353879.39125276 -353346.02203627
entropy T*S EENTRO = -0.02774772
eigenvalues EBANDS = -5435.05986710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4223.98627053 eV
energy without entropy = -4223.95852282 energy(sigma->0) = -4223.97702130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.4756911E+04 (-0.4086812E+03)
number of electron 136.0000039 magnetization -2.2558404
augmentation part -7.7063764 magnetization 2.9506665
Broyden mixing:
rms(total) = 0.35640E+02 rms(broyden)= 0.35626E+02
rms(prec ) = 0.35694E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4037
1.4508 1.4508 1.2878 1.2878 0.7414 0.7414 0.7496 0.7496 0.4858 0.4858
0.1832 0.1832 0.4678 0.4678 0.1595 0.1595 0.2163 0.2163 0.4271 0.4271
0.4389 0.4389 0.3936 0.3936 0.3102 0.3102 0.3569 0.3305 0.3305 0.2365
0.2365 0.1292 0.1292 0.0364 0.0364 0.0340 0.0340 0.0289 0.0021 0.0021
0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2308.77229579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.35754662
PAW double counting = 1181023.72893368 -1180468.97275589
entropy T*S EENTRO = 0.00489948
eigenvalues EBANDS = -661.08043441
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.92458518 eV
energy without entropy = 532.91968570 energy(sigma->0) = 532.92295202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1677154E+02 (-0.1019343E+02)
number of electron 136.0000041 magnetization -2.9312255
augmentation part -7.7297499 magnetization -2.2599787
Broyden mixing:
rms(total) = 0.31464E+02 rms(broyden)= 0.31464E+02
rms(prec ) = 0.31497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4152
1.4624 1.4624 1.3336 1.3336 0.7366 0.7366 0.7276 0.7276 0.6707 0.6707
0.1853 0.1853 0.4485 0.4485 0.4597 0.4597 0.2279 0.2279 0.1458 0.1458
0.4846 0.3182 0.3182 0.4261 0.4261 0.3499 0.3499 0.3555 0.3555 0.3332
0.2483 0.2483 0.1233 0.1233 0.0419 0.0419 0.0363 0.0363 0.0104 0.0104
0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2290.92718352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.92171698
PAW double counting = 1285844.06608103 -1285288.48124085
entropy T*S EENTRO = -0.00960102
eigenvalues EBANDS = -679.40399803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 549.69612536 eV
energy without entropy = 549.70572638 energy(sigma->0) = 549.69932570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.4848978E+03 (-0.4619056E+03)
number of electron 136.0000017 magnetization -2.9124523
augmentation part -8.1550189 magnetization -4.6026453
Broyden mixing:
rms(total) = 0.49639E+02 rms(broyden)= 0.49620E+02
rms(prec ) = 0.49649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4065
1.4643 1.4643 1.3396 1.3396 0.7385 0.7385 0.7171 0.7171 0.6766 0.6766
0.4469 0.4469 0.4602 0.4602 0.1868 0.1868 0.4952 0.2283 0.2283 0.4255
0.4255 0.3210 0.3210 0.3508 0.3508 0.3549 0.3549 0.3330 0.1460 0.1460
0.2484 0.2484 0.1252 0.1252 0.0375 0.0375 0.0399 0.0399 0.0149 0.0149
0.0040 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2289.86975222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.12178401
PAW double counting = 1272340.22749911 -1271784.52682336
entropy T*S EENTRO = -0.04083016
eigenvalues EBANDS = -1177.24372114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.79837296 eV
energy without entropy = 64.83920312 energy(sigma->0) = 64.81198302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4838085E+03 (-0.1259436E+03)
number of electron 136.0000048 magnetization -3.0253188
augmentation part -7.5754320 magnetization -3.3004296
Broyden mixing:
rms(total) = 0.38805E+02 rms(broyden)= 0.38787E+02
rms(prec ) = 0.38810E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4106
1.4826 1.4826 1.2547 1.2547 0.9154 0.9154 0.7223 0.7223 0.6728 0.6728
0.4445 0.4445 0.1816 0.1816 0.4414 0.4414 0.4791 0.4791 0.2259 0.2259
0.1427 0.1427 0.3114 0.3114 0.4153 0.3155 0.3155 0.3625 0.3625 0.3515
0.3515 0.3096 0.1719 0.1719 0.1804 0.0499 0.0499 0.0406 0.0406 0.0153
0.0053 0.0053 0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2290.12154164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.03771097
PAW double counting = 1276552.45303415 -1275996.62813023
entropy T*S EENTRO = -0.03653036
eigenvalues EBANDS = -694.39603269
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 548.60687300 eV
energy without entropy = 548.64340336 energy(sigma->0) = 548.61904978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1369920E+02 (-0.3025590E+03)
number of electron 135.9996027 magnetization 0.0900215
augmentation part -7.8676158 magnetization -0.1498058
Broyden mixing:
rms(total) = 0.10955E+03 rms(broyden)= 0.10955E+03
rms(prec ) = 0.10956E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3957
1.6472 1.6472 1.6463 0.8824 0.8824 0.7582 0.7582 0.6078 0.6078 0.4284
0.4284 0.4951 0.4951 0.2036 0.4532 0.4532 0.3660 0.3660 0.3470 0.3470
0.2610 0.2610 0.1146 0.1146 0.1715 0.1715 0.1995 0.1995 0.1577 0.1577
0.0491 0.0491 0.0469 0.0157 0.0128 0.0128 0.0049 0.0049 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2287.62096691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -219.53081011
PAW double counting = 1363713.55720350 -1363119.36674264
entropy T*S EENTRO = -0.02966174
eigenvalues EBANDS = -721.07673204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 562.30607477 eV
energy without entropy = 562.33573652 energy(sigma->0) = 562.31596202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.7113411E+02 (-0.2586527E+02)
number of electron 136.0000518 magnetization 1.3467462
augmentation part -7.6135579 magnetization 0.7559035
Broyden mixing:
rms(total) = 0.36491E+02 rms(broyden)= 0.36491E+02
rms(prec ) = 0.36520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4013
1.6811 1.5756 1.5756 0.8583 0.8583 0.8892 0.6968 0.6245 0.6245 0.5746
0.5746 0.4199 0.4199 0.2161 0.3870 0.3870 0.4256 0.4256 0.4099 0.4099
0.3603 0.2803 0.2803 0.1213 0.1213 0.1885 0.1885 0.2004 0.2004 0.1346
0.1346 0.0598 0.0564 0.0234 0.0234 0.0209 0.0152 0.0041 0.0022 0.0022
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.73181628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.85041704
PAW double counting = 1009788.88645812 -1009234.30100634
entropy T*S EENTRO = 0.01334719
eigenvalues EBANDS = -693.21838891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.17196147 eV
energy without entropy = 491.15861428 energy(sigma->0) = 491.16751241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.8634324E+01 (-0.8268900E+01)
number of electron 136.0000019 magnetization 2.1018758
augmentation part -7.4495278 magnetization 0.2764844
Broyden mixing:
rms(total) = 0.29519E+02 rms(broyden)= 0.29519E+02
rms(prec ) = 0.29553E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
1.6900 1.5322 1.5322 1.0092 0.8495 0.8495 0.8444 0.8444 0.6205 0.6205
0.4365 0.4365 0.5649 0.2108 0.4656 0.4656 0.4213 0.4213 0.3980 0.3661
0.3661 0.2691 0.2691 0.2939 0.1230 0.1230 0.1821 0.1821 0.1990 0.1990
0.1388 0.1388 0.0552 0.0735 0.0207 0.0207 0.0199 0.0140 0.0043 0.0022
0.0022 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2300.93520171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.54627501
PAW double counting = 1109676.19603699 -1109121.51402593
entropy T*S EENTRO = 0.00501546
eigenvalues EBANDS = -696.04169666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 482.53763788 eV
energy without entropy = 482.53262241 energy(sigma->0) = 482.53596606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.5097611E+01 (-0.3103384E+01)
number of electron 136.0000055 magnetization 2.5330599
augmentation part -7.4106851 magnetization 0.0912498
Broyden mixing:
rms(total) = 0.35310E+02 rms(broyden)= 0.35310E+02
rms(prec ) = 0.35334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4110
1.6639 1.4811 1.4811 1.1432 0.8518 0.8518 0.8655 0.8655 0.6236 0.6236
0.4468 0.4468 0.6436 0.2181 0.3902 0.3902 0.4493 0.4493 0.4195 0.4195
0.2838 0.2838 0.2891 0.2891 0.2961 0.1120 0.1120 0.1719 0.1719 0.2273
0.1611 0.1611 0.1743 0.0565 0.0747 0.0202 0.0202 0.0191 0.0138 0.0044
0.0022 0.0022 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2298.31226220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.33594528
PAW double counting = 1128081.19500787 -1127526.29942832
entropy T*S EENTRO = 0.00672160
eigenvalues EBANDS = -703.18785103
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.44002737 eV
energy without entropy = 477.43330577 energy(sigma->0) = 477.43778684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.6287917E+00 (-0.8774111E+00)
number of electron 136.0000047 magnetization 2.6480388
augmentation part -7.3971859 magnetization -0.9992926
Broyden mixing:
rms(total) = 0.35536E+02 rms(broyden)= 0.35536E+02
rms(prec ) = 0.35563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4209
1.6631 1.5420 1.5420 0.8554 0.8554 0.9687 0.9687 0.8813 0.6203 0.6203
0.4792 0.4792 0.6119 0.2179 0.4977 0.4977 0.4652 0.4652 0.3946 0.3946
0.3445 0.3445 0.3889 0.3530 0.2598 0.2598 0.2356 0.2356 0.1230 0.1230
0.1890 0.1890 0.1482 0.1021 0.1021 0.0197 0.0197 0.0197 0.0173 0.0129
0.0037 0.0028 0.0028 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.11986151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.70229898
PAW double counting = 1135647.72409087 -1135092.81329795
entropy T*S EENTRO = -0.01367222
eigenvalues EBANDS = -706.63750928
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.81123567 eV
energy without entropy = 476.82490789 energy(sigma->0) = 476.81579307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1049431E+00 (-0.8987834E-01)
number of electron 136.0000050 magnetization 0.4687124
augmentation part -7.3912780 magnetization -3.2667416
Broyden mixing:
rms(total) = 0.37771E+02 rms(broyden)= 0.37771E+02
rms(prec ) = 0.37797E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3963
1.4685 1.2931 1.2931 1.0396 0.9927 0.9927 0.8249 0.6196 0.6196 0.4305
0.4305 0.5094 0.5094 0.1924 0.4470 0.4470 0.4114 0.4114 0.3371 0.3371
0.2995 0.2995 0.1935 0.1935 0.1607 0.1607 0.2063 0.1929 0.1387 0.0971
0.0971 0.0662 0.0662 0.0232 0.0232 0.0103 0.0103 0.0033 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.39345827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.40270691
PAW double counting = 1139749.40268296 -1139194.49499010
entropy T*S EENTRO = -0.01492765
eigenvalues EBANDS = -706.55420596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.91617880 eV
energy without entropy = 476.93110644 energy(sigma->0) = 476.92115468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1020130E+02 (-0.4815174E+01)
number of electron 136.0000042 magnetization 0.0625638
augmentation part -7.6551293 magnetization -0.3294332
Broyden mixing:
rms(total) = 0.37817E+02 rms(broyden)= 0.37817E+02
rms(prec ) = 0.37832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4139
1.8282 1.3291 1.3291 1.0157 1.0157 1.0238 0.6393 0.6393 0.6989 0.6989
0.6224 0.6224 0.1887 0.4554 0.4554 0.4000 0.4000 0.3946 0.3946 0.3168
0.3168 0.3338 0.3338 0.1771 0.1771 0.1693 0.1693 0.2235 0.1915 0.1389
0.0659 0.0588 0.0588 0.0232 0.0232 0.0168 0.0094 0.0094 0.0033 0.0019
0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2285.17219155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.93394513
PAW double counting = 1062185.33532688 -1061630.68881998
entropy T*S EENTRO = 0.03731611
eigenvalues EBANDS = -705.83398860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.11748246 eV
energy without entropy = 487.08016635 energy(sigma->0) = 487.10504376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1785295E+02 (-0.2827137E+01)
number of electron 136.0000077 magnetization -0.3654137
augmentation part -7.4057306 magnetization -0.2015117
Broyden mixing:
rms(total) = 0.35784E+02 rms(broyden)= 0.35784E+02
rms(prec ) = 0.35826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4186
2.0107 1.2033 1.2033 1.1227 1.1227 1.0774 0.7472 0.7472 0.6227 0.6227
0.5987 0.5987 0.1859 0.4521 0.4521 0.4059 0.4059 0.4044 0.4044 0.3152
0.3152 0.3293 0.3293 0.3181 0.1942 0.1942 0.2208 0.2208 0.1808 0.1808
0.0749 0.0870 0.0870 0.0530 0.0251 0.0251 0.0134 0.0102 0.0102 0.0033
0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2279.23876060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.46410622
PAW double counting = 1370484.77899690 -1369930.43620577
entropy T*S EENTRO = 0.04186476
eigenvalues EBANDS = -724.79104036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.26453345 eV
energy without entropy = 469.22266868 energy(sigma->0) = 469.25057853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2872405E+01 (-0.1285309E+01)
number of electron 136.0000050 magnetization -0.3021187
augmentation part -7.3621604 magnetization 0.7748662
Broyden mixing:
rms(total) = 0.36992E+02 rms(broyden)= 0.36992E+02
rms(prec ) = 0.37038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4244
2.0258 1.2154 1.2154 1.1416 1.1416 1.0269 0.7342 0.7342 0.5657 0.5657
0.5993 0.5993 0.5414 0.5414 0.4782 0.4782 0.1867 0.4463 0.4463 0.3718
0.3718 0.2948 0.2948 0.3311 0.3311 0.2055 0.2055 0.2445 0.1649 0.1649
0.1608 0.0988 0.0988 0.0714 0.0464 0.0464 0.0218 0.0218 0.0076 0.0044
0.0044 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2282.87448532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.07758091
PAW double counting = 1450145.55179455 -1449591.16484017
entropy T*S EENTRO = 0.04004422
eigenvalues EBANDS = -718.71177845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.13693866 eV
energy without entropy = 472.09689444 energy(sigma->0) = 472.12359058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.8999685E+00 (-0.2540252E+00)
number of electron 136.0000050 magnetization -0.4209465
augmentation part -7.3728438 magnetization 0.9059725
Broyden mixing:
rms(total) = 0.35585E+02 rms(broyden)= 0.35585E+02
rms(prec ) = 0.35635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
2.1267 1.4566 1.2406 1.2406 1.0441 1.0441 0.8868 0.8868 0.6688 0.6688
0.6369 0.6369 0.6053 0.6053 0.1903 0.4270 0.4270 0.4395 0.4395 0.2943
0.2943 0.3709 0.3709 0.3649 0.3649 0.1619 0.1619 0.2407 0.2407 0.2482
0.1526 0.1526 0.1045 0.1045 0.0674 0.0421 0.0421 0.0266 0.0266 0.0020
0.0020 0.0024 0.0095 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2283.91979223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.15303918
PAW double counting = 1459944.74409399 -1459390.33531386
entropy T*S EENTRO = 0.03499261
eigenvalues EBANDS = -716.70781894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.03690712 eV
energy without entropy = 473.00191451 energy(sigma->0) = 473.02524291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.1739016E+01 (-0.1698187E+00)
number of electron 136.0000052 magnetization -0.4422252
augmentation part -7.3645755 magnetization 0.9226278
Broyden mixing:
rms(total) = 0.33757E+02 rms(broyden)= 0.33757E+02
rms(prec ) = 0.33805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4330
2.0197 1.5988 1.0207 1.0207 0.8830 0.8830 0.7360 0.7360 0.7502 0.7502
0.7051 0.7051 0.4704 0.4704 0.4629 0.4629 0.4615 0.3855 0.3855 0.3323
0.2506 0.2506 0.2411 0.2411 0.1402 0.1402 0.0792 0.1506 0.1164 0.1164
0.0533 0.0533 0.1109 0.0651 0.0525 0.0083 0.0033 0.0033 0.0026 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2287.46102701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.07336443
PAW double counting = 1490424.48601765 -1489870.03609205
entropy T*S EENTRO = 0.04102867
eigenvalues EBANDS = -711.55442464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.77592292 eV
energy without entropy = 474.73489425 energy(sigma->0) = 474.76224669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1377716E+01 (-0.1953059E+01)
number of electron 136.0000050 magnetization -0.8401179
augmentation part -7.3686432 magnetization 0.8807591
Broyden mixing:
rms(total) = 0.31596E+02 rms(broyden)= 0.31596E+02
rms(prec ) = 0.31657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4466
2.0283 1.5376 1.3013 1.0126 1.0126 0.8553 0.8553 0.7076 0.7076 0.6711
0.6711 0.6871 0.6871 0.4750 0.4750 0.4334 0.4334 0.4050 0.4050 0.4125
0.4125 0.2441 0.2441 0.1505 0.1505 0.2659 0.2659 0.1231 0.1231 0.1260
0.1260 0.0661 0.0563 0.0563 0.0546 0.0546 0.0087 0.0031 0.0031 0.0026
0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2285.22871882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.10240547
PAW double counting = 1586092.48069132 -1585538.47773574
entropy T*S EENTRO = -0.04484653
eigenvalues EBANDS = -714.60256220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.39820730 eV
energy without entropy = 473.44305383 energy(sigma->0) = 473.41315614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1023302E+00 (-0.1827195E+01)
number of electron 136.0000043 magnetization -0.9453911
augmentation part -7.3704017 magnetization -0.5702448
Broyden mixing:
rms(total) = 0.24062E+02 rms(broyden)= 0.24062E+02
rms(prec ) = 0.24104E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4497
2.0192 1.5228 1.5228 1.0035 1.0035 0.8518 0.8518 0.6935 0.6935 0.7385
0.7385 0.7025 0.7025 0.4896 0.4896 0.4679 0.4679 0.4259 0.4259 0.3796
0.3796 0.2574 0.2574 0.2907 0.1273 0.1273 0.2168 0.2168 0.0878 0.1047
0.1047 0.1576 0.1094 0.1094 0.0527 0.0527 0.0226 0.0083 0.0038 0.0038
0.0023 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.61842083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.02294070
PAW double counting = 1696323.18053609 -1695769.47836484
entropy T*S EENTRO = 0.04216526
eigenvalues EBANDS = -702.18088258
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.29587714 eV
energy without entropy = 473.25371188 energy(sigma->0) = 473.28182205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.1600244E+01 (-0.7684180E+00)
number of electron 136.0000047 magnetization -0.9407770
augmentation part -7.3820915 magnetization -0.0999213
Broyden mixing:
rms(total) = 0.21293E+02 rms(broyden)= 0.21293E+02
rms(prec ) = 0.21342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4579
2.1197 1.3915 1.3915 1.3284 0.9804 0.8530 0.8530 0.7672 0.7672 0.7059
0.7059 0.6834 0.5960 0.5960 0.5006 0.5006 0.4037 0.4037 0.4097 0.4097
0.4283 0.3811 0.3592 0.3592 0.1545 0.1545 0.2368 0.2368 0.2346 0.1294
0.1294 0.1331 0.1331 0.0621 0.0621 0.0390 0.0390 0.0323 0.0104 0.0040
0.0020 0.0020 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2292.98871749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.58995258
PAW double counting = 1744807.24022757 -1744253.80736916
entropy T*S EENTRO = 0.00399774
eigenvalues EBANDS = -704.33585006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.89612075 eV
energy without entropy = 474.89212301 energy(sigma->0) = 474.89478817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6192884E-01 (-0.4423231E+00)
number of electron 136.0000049 magnetization -0.9135777
augmentation part -7.4066948 magnetization -0.7584622
Broyden mixing:
rms(total) = 0.21775E+02 rms(broyden)= 0.21775E+02
rms(prec ) = 0.21819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4702
2.1803 1.5167 1.4160 1.4160 0.8336 0.8336 0.8735 0.8735 0.7982 0.7982
0.7248 0.7248 0.7577 0.5164 0.5164 0.4864 0.4864 0.4738 0.4738 0.4693
0.4693 0.3836 0.3836 0.2793 0.2793 0.2465 0.1419 0.1419 0.1776 0.1776
0.1555 0.1555 0.1631 0.1299 0.0612 0.0612 0.0320 0.0320 0.0258 0.0101
0.0041 0.0029 0.0029 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2294.40946549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.96824807
PAW double counting = 1796003.06673178 -1795449.89347914
entropy T*S EENTRO = 0.03224002
eigenvalues EBANDS = -703.36737191
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 474.83419192 eV
energy without entropy = 474.80195190 energy(sigma->0) = 474.82344524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1214778E+01 (-0.2072768E+00)
number of electron 136.0000051 magnetization -1.3354989
augmentation part -7.4102807 magnetization -0.8401065
Broyden mixing:
rms(total) = 0.19516E+02 rms(broyden)= 0.19516E+02
rms(prec ) = 0.19565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4416
2.1734 1.2660 1.2660 1.0473 1.0473 0.8707 0.8707 0.7324 0.6909 0.6909
0.5114 0.5114 0.4691 0.4691 0.4476 0.4476 0.4973 0.4973 0.4530 0.4530
0.3295 0.1286 0.2483 0.2483 0.1321 0.1321 0.1724 0.1724 0.2477 0.1220
0.1220 0.0823 0.0472 0.0212 0.0212 0.0102 0.0081 0.0025 0.0007 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2293.80202329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.45441997
PAW double counting = 1864681.92825699 -1864128.98648718
entropy T*S EENTRO = 0.01833316
eigenvalues EBANDS = -703.02847418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.04897026 eV
energy without entropy = 476.03063709 energy(sigma->0) = 476.04285920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.3204324E+01 (-0.2264171E+01)
number of electron 136.0000027 magnetization -1.7267854
augmentation part -7.4397191 magnetization 0.2960874
Broyden mixing:
rms(total) = 0.18981E+02 rms(broyden)= 0.18981E+02
rms(prec ) = 0.19029E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4519
2.1733 1.3076 1.3076 1.0740 1.0740 0.8584 0.8584 0.5611 0.5611 0.6824
0.6824 0.6416 0.6416 0.4700 0.4700 0.4825 0.4825 0.4749 0.4749 0.4935
0.4519 0.2965 0.2965 0.2690 0.2690 0.1402 0.1402 0.1622 0.1622 0.1485
0.1485 0.0638 0.0638 0.0624 0.0241 0.0241 0.0174 0.0106 0.0026 0.0032
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2288.48681799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.21013761
PAW double counting = 1935311.70554048 -1934758.72221342
entropy T*S EENTRO = 0.01628733
eigenvalues EBANDS = -703.42314888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.25329465 eV
energy without entropy = 479.23700732 energy(sigma->0) = 479.24786554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1034304E+02 (-0.1966132E+01)
number of electron 136.0000054 magnetization -2.1289043
augmentation part -7.4245868 magnetization 0.1096355
Broyden mixing:
rms(total) = 0.17233E+02 rms(broyden)= 0.17233E+02
rms(prec ) = 0.17283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4665
2.1682 1.3190 1.3190 1.1978 1.1978 0.8106 0.8106 0.8307 0.8307 0.5668
0.5668 0.6677 0.6677 0.4690 0.4690 0.4699 0.4699 0.5516 0.4933 0.4798
0.4798 0.3304 0.3304 0.3389 0.3389 0.1696 0.1696 0.1375 0.1375 0.2520
0.1491 0.1491 0.0815 0.0457 0.0457 0.0193 0.0219 0.0219 0.0108 0.0033
0.0024 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2282.02611774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.90574716
PAW double counting = 1905470.80901534 -1904918.41168739
entropy T*S EENTRO = 0.04491142
eigenvalues EBANDS = -702.28782945
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.59632975 eV
energy without entropy = 489.55141833 energy(sigma->0) = 489.58135928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1757676E+02 (-0.3714788E+01)
number of electron 136.0000037 magnetization -2.2265278
augmentation part -7.7045201 magnetization -0.8240956
Broyden mixing:
rms(total) = 0.19235E+02 rms(broyden)= 0.19234E+02
rms(prec ) = 0.19259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4754
2.1854 1.4765 1.4765 1.2205 1.2205 0.8322 0.8322 0.8670 0.8670 0.5483
0.5483 0.6678 0.6678 0.4986 0.4986 0.5337 0.5337 0.4289 0.4289 0.4642
0.4642 0.4648 0.4648 0.3247 0.3247 0.2675 0.1262 0.1262 0.1840 0.1840
0.1497 0.1497 0.1229 0.1229 0.0539 0.0539 0.0186 0.0138 0.0122 0.0122
0.0025 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2273.03297950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.58791570
PAW double counting = 1920328.09026661 -1919776.24830581
entropy T*S EENTRO = 0.04574990
eigenvalues EBANDS = -705.46751016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.17309006 eV
energy without entropy = 507.12734017 energy(sigma->0) = 507.15784010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2651186E+01 (-0.3014162E+00)
number of electron 136.0000041 magnetization -2.2877190
augmentation part -7.7067353 magnetization -0.9100204
Broyden mixing:
rms(total) = 0.19704E+02 rms(broyden)= 0.19704E+02
rms(prec ) = 0.19729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4723
2.0931 1.4849 1.4849 1.2094 1.2094 0.7745 0.7745 0.8720 0.8720 0.5541
0.5541 0.6594 0.6594 0.5624 0.5624 0.5887 0.5887 0.4867 0.4867 0.4339
0.4339 0.4469 0.4469 0.2352 0.2352 0.3125 0.3005 0.3005 0.1853 0.1853
0.1610 0.1610 0.1046 0.1046 0.1030 0.0313 0.0313 0.0283 0.0283 0.0192
0.0112 0.0025 0.0028 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2270.94801093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.75223048
PAW double counting = 1924943.83505808 -1924392.04310985
entropy T*S EENTRO = 0.04315371
eigenvalues EBANDS = -706.68436926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.82427599 eV
energy without entropy = 509.78112228 energy(sigma->0) = 509.80989142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6338335E+01 (-0.2128031E+00)
number of electron 136.0000042 magnetization -0.8517795
augmentation part -7.7027857 magnetization 0.6305909
Broyden mixing:
rms(total) = 0.19137E+02 rms(broyden)= 0.19137E+02
rms(prec ) = 0.19162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4726
2.1377 1.4413 1.2684 0.9737 0.9737 0.8466 0.8448 0.8448 0.6851 0.6851
0.6562 0.6562 0.5098 0.5098 0.1840 0.5334 0.5334 0.4372 0.4372 0.4908
0.4908 0.4776 0.4776 0.3073 0.3073 0.1369 0.1369 0.1440 0.1440 0.1973
0.1576 0.1576 0.0459 0.0307 0.0154 0.0154 0.0074 0.0015 0.0015 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2269.29589117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.77960539
PAW double counting = 1971377.26145456 -1970825.71190819
entropy T*S EENTRO = 0.04153121
eigenvalues EBANDS = -706.72675474
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.16261102 eV
energy without entropy = 516.12107981 energy(sigma->0) = 516.14876728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.2438235E+02 (-0.2183425E+02)
number of electron 136.0000051 magnetization -1.8390383
augmentation part -7.5295652 magnetization 0.9056249
Broyden mixing:
rms(total) = 0.22533E+02 rms(broyden)= 0.22533E+02
rms(prec ) = 0.22595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4758
2.1240 1.3218 1.3218 1.0360 1.0360 0.9204 0.9204 0.7157 0.7157 0.5433
0.5433 0.1834 0.6411 0.6411 0.6526 0.5647 0.5647 0.4741 0.4741 0.4119
0.4119 0.4938 0.4938 0.3590 0.3590 0.3450 0.1500 0.1500 0.1426 0.1426
0.1926 0.1926 0.1587 0.0327 0.0197 0.0256 0.0143 0.0143 0.0018 0.0018
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2298.00487001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.18563674
PAW double counting = 1592921.87332672 -1592368.67208882
entropy T*S EENTRO = -0.01359221
eigenvalues EBANDS = -684.59065966
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 491.78026400 eV
energy without entropy = 491.79385622 energy(sigma->0) = 491.78479474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1129307E+02 (-0.5291097E+01)
number of electron 136.0000048 magnetization -2.1188063
augmentation part -7.4948489 magnetization 0.1472548
Broyden mixing:
rms(total) = 0.16226E+02 rms(broyden)= 0.16226E+02
rms(prec ) = 0.16274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4915
2.1416 1.4883 1.4883 0.9975 0.9975 1.0355 0.8853 0.8853 0.7065 0.7065
0.6046 0.6046 0.8406 0.1647 0.4488 0.4488 0.4704 0.4704 0.4687 0.4687
0.5464 0.5134 0.5134 0.4437 0.4437 0.1559 0.1559 0.3052 0.3052 0.1424
0.1424 0.1765 0.1765 0.1849 0.0288 0.0288 0.0249 0.0133 0.0133 0.0018
0.0018 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2294.22855394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.52021140
PAW double counting = 1711273.52102439 -1710722.01438519
entropy T*S EENTRO = 0.02523170
eigenvalues EBANDS = -692.66969705
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 480.48719324 eV
energy without entropy = 480.46196154 energy(sigma->0) = 480.47878267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7183122E+01 (-0.1930242E+01)
number of electron 136.0000050 magnetization -2.1657313
augmentation part -7.4599555 magnetization 1.0696592
Broyden mixing:
rms(total) = 0.17109E+02 rms(broyden)= 0.17109E+02
rms(prec ) = 0.17156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4987
2.1464 1.4545 1.4545 1.0975 1.0975 1.0021 0.8679 0.8679 0.7326 0.7326
0.7661 0.7661 0.7528 0.1627 0.4622 0.4622 0.5806 0.4795 0.4795 0.5103
0.5103 0.5159 0.4673 0.4673 0.2809 0.2809 0.1814 0.1814 0.3392 0.3392
0.3284 0.1618 0.1618 0.1845 0.0455 0.0455 0.0228 0.0228 0.0137 0.0137
0.0017 0.0017 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.56922941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.17656648
PAW double counting = 1833939.57771378 -1833388.33593923
entropy T*S EENTRO = 0.02112695
eigenvalues EBANDS = -684.22057484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.67031550 eV
energy without entropy = 487.64918855 energy(sigma->0) = 487.66327318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.2075522E+01 (-0.2903026E+00)
number of electron 136.0000047 magnetization -2.1755999
augmentation part -7.4618205 magnetization 1.4175698
Broyden mixing:
rms(total) = 0.18031E+02 rms(broyden)= 0.18031E+02
rms(prec ) = 0.18077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4930
2.1395 1.4565 1.4565 1.0497 1.0497 1.0450 0.8629 0.8629 0.7920 0.7920
0.6679 0.6679 0.8047 0.4568 0.4568 0.5687 0.5687 0.5808 0.4660 0.4660
0.1301 0.1301 0.5163 0.4437 0.4437 0.4592 0.3320 0.3320 0.2413 0.2413
0.1777 0.1777 0.2896 0.1629 0.1474 0.1474 0.0399 0.0242 0.0242 0.0138
0.0001 0.0016 0.0016 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.55767108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.22587637
PAW double counting = 1876147.41962278 -1875596.29510607
entropy T*S EENTRO = 0.01578907
eigenvalues EBANDS = -682.98470539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.74583767 eV
energy without entropy = 489.73004860 energy(sigma->0) = 489.74057464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2053625E+01 (-0.6311218E-01)
number of electron 136.0000048 magnetization -1.7957400
augmentation part -7.4610810 magnetization 1.6754031
Broyden mixing:
rms(total) = 0.18980E+02 rms(broyden)= 0.18980E+02
rms(prec ) = 0.19022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5042
2.1326 1.3310 1.2236 1.2236 1.0240 1.0240 0.7446 0.7446 0.8197 0.8197
0.2503 0.6319 0.6319 0.5419 0.5419 0.5862 0.5862 0.5710 0.5710 0.4648
0.4648 0.3690 0.3690 0.4077 0.4077 0.3597 0.3597 0.2758 0.2258 0.2064
0.0617 0.0617 0.0773 0.0344 0.0121 0.0033 0.0033 0.0011 0.0011 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2297.48880621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.79106326
PAW double counting = 1835394.38891824 -1834843.11288062
entropy T*S EENTRO = 0.01491437
eigenvalues EBANDS = -684.69265476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 487.69221250 eV
energy without entropy = 487.67729813 energy(sigma->0) = 487.68724104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.4072776E+02 (-0.2942855E+02)
number of electron 136.0000029 magnetization -2.2084939
augmentation part -7.9152968 magnetization -0.2487457
Broyden mixing:
rms(total) = 0.49588E+02 rms(broyden)= 0.49588E+02
rms(prec ) = 0.49633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5121
2.1907 1.3654 1.3654 1.1990 1.0311 1.0311 0.7577 0.7577 0.8841 0.7183
0.7183 0.2298 0.7236 0.7236 0.5640 0.5640 0.5902 0.5450 0.5450 0.3699
0.3699 0.4117 0.4117 0.4497 0.4497 0.2697 0.2697 0.3716 0.3176 0.3176
0.2022 0.0785 0.0785 0.0711 0.0244 0.0080 0.0080 0.0059 0.0019 0.0018
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2295.67635234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.56305158
PAW double counting = 382785.74462808 -382230.07031245
entropy T*S EENTRO = -0.04101893
eigenvalues EBANDS = -674.34770220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 528.41997531 eV
energy without entropy = 528.46099424 energy(sigma->0) = 528.43364829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.2832639E+03 (-0.1133226E+03)
number of electron 136.0000024 magnetization -2.1246505
augmentation part -7.3106237 magnetization -0.2967404
Broyden mixing:
rms(total) = 0.45397E+02 rms(broyden)= 0.45396E+02
rms(prec ) = 0.45420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
2.2310 1.5147 1.5147 1.1365 0.9718 0.9718 0.8203 0.8203 0.8840 0.2529
0.7714 0.7714 0.6492 0.6492 0.5665 0.5665 0.5941 0.5718 0.5718 0.3762
0.3762 0.4351 0.4351 0.3945 0.3945 0.4412 0.3474 0.3474 0.3643 0.3432
0.2343 0.2027 0.0819 0.0819 0.0527 0.0168 0.0186 0.0092 0.0092 0.0038
0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2302.94186304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.83434775
PAW double counting = 358809.42486331 -358251.78097073
entropy T*S EENTRO = -0.00799373
eigenvalues EBANDS = -941.07736706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.15610573 eV
energy without entropy = 245.16409946 energy(sigma->0) = 245.15877031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2711113E+03 (-0.1102277E+03)
number of electron 136.0000025 magnetization -2.2063105
augmentation part -8.2433332 magnetization 0.9498798
Broyden mixing:
rms(total) = 0.51825E+02 rms(broyden)= 0.51825E+02
rms(prec ) = 0.51853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5153
2.2311 1.5455 1.5455 1.1678 0.9736 0.9736 0.8073 0.8073 0.8257 0.8257
0.1821 0.6533 0.6533 0.7089 0.5909 0.5909 0.4854 0.4854 0.6008 0.5697
0.5697 0.3748 0.3748 0.4107 0.4107 0.4187 0.4187 0.3603 0.3603 0.2433
0.2433 0.2532 0.2037 0.0962 0.0962 0.0307 0.0317 0.0183 0.0070 0.0070
0.0013 0.0013 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.80414983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.56415239
PAW double counting = 291973.10261770 -291417.80809859
entropy T*S EENTRO = -0.00111726
eigenvalues EBANDS = -660.03144755
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.26743681 eV
energy without entropy = 516.26855407 energy(sigma->0) = 516.26780923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.2639286E+01 (-0.2894115E+01)
number of electron 136.0000019 magnetization -2.2281366
augmentation part -8.2595787 magnetization 0.6518358
Broyden mixing:
rms(total) = 0.51531E+02 rms(broyden)= 0.51531E+02
rms(prec ) = 0.51561E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
2.2664 1.4965 1.4965 1.1708 0.8384 0.8384 0.8927 0.8927 0.8499 0.8499
0.2235 0.2235 0.6676 0.6676 0.7537 0.5516 0.5516 0.6304 0.6304 0.2682
0.2682 0.6063 0.5595 0.5595 0.3883 0.3883 0.4430 0.4430 0.4350 0.2849
0.2849 0.3461 0.2477 0.2477 0.1620 0.1038 0.1038 0.0164 0.0164 0.0050
0.0051 0.0051 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.63713270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.51390509
PAW double counting = 286335.73434443 -285780.57012767
entropy T*S EENTRO = -0.00185537
eigenvalues EBANDS = -662.75695749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.62815083 eV
energy without entropy = 513.63000620 energy(sigma->0) = 513.62876928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.1004304E+01 (-0.6893706E+00)
number of electron 136.0000017 magnetization -2.2439547
augmentation part -8.2523207 magnetization 1.9325896
Broyden mixing:
rms(total) = 0.49886E+02 rms(broyden)= 0.49886E+02
rms(prec ) = 0.49913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5132
2.0055 2.0055 1.2205 1.2205 0.8749 0.8749 0.9306 0.9306 0.9515 0.4758
0.4758 0.5282 0.5282 0.7021 0.6823 0.2125 0.2125 0.5069 0.5069 0.5691
0.4768 0.4768 0.5143 0.4161 0.4161 0.4107 0.2842 0.2842 0.2495 0.2084
0.1305 0.1305 0.0582 0.0186 0.0130 0.0101 0.0101 0.0046 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2321.13934916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.92285080
PAW double counting = 310262.73952386 -309707.83154236
entropy T*S EENTRO = 0.02900043
eigenvalues EBANDS = -656.61611147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 514.63245523 eV
energy without entropy = 514.60345481 energy(sigma->0) = 514.62278843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.8526255E+01 (-0.6623630E+01)
number of electron 135.9999989 magnetization -2.4102165
augmentation part -8.8326477 magnetization 1.9927718
Broyden mixing:
rms(total) = 0.42845E+02 rms(broyden)= 0.42845E+02
rms(prec ) = 0.42918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5168
2.0421 2.0421 1.2810 1.2810 1.0094 1.0094 0.8965 0.7370 0.7370 0.3371
0.3371 0.4550 0.4550 0.5325 0.5325 0.7022 0.7022 0.5623 0.5623 0.5286
0.5286 0.4408 0.4408 0.5150 0.4414 0.4414 0.1218 0.1218 0.2597 0.2597
0.2727 0.2727 0.2215 0.0599 0.0142 0.0132 0.0094 0.0094 0.0008 0.0008
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.58698905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.90204626
PAW double counting = 446802.31032616 -446250.67549178
entropy T*S EENTRO = -0.02268374
eigenvalues EBANDS = -651.39069992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.10620014 eV
energy without entropy = 506.12888389 energy(sigma->0) = 506.11376139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.1060902E+02 (-0.4561009E+01)
number of electron 135.9999986 magnetization -2.3686763
augmentation part -9.0654144 magnetization 1.1735422
Broyden mixing:
rms(total) = 0.42537E+02 rms(broyden)= 0.42537E+02
rms(prec ) = 0.42594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
2.1540 1.7184 1.7184 1.2414 1.2414 1.0839 0.6569 0.6569 0.8711 0.7233
0.7233 0.5400 0.5400 0.7104 0.7104 0.5000 0.5000 0.5576 0.5576 0.5618
0.5059 0.5059 0.5153 0.3793 0.3793 0.3106 0.3106 0.3043 0.2408 0.2036
0.2036 0.1252 0.1252 0.0824 0.0463 0.0201 0.0162 0.0131 0.0131 0.0030
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2309.91020193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.28565954
PAW double counting = 591670.43697170 -591119.21640072
entropy T*S EENTRO = 0.01897055
eigenvalues EBANDS = -669.70224608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.71521871 eV
energy without entropy = 516.69624816 energy(sigma->0) = 516.70889520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.6812946E+00 (-0.9930505E+00)
number of electron 135.9999986 magnetization -2.2077517
augmentation part -9.0569225 magnetization 1.3965048
Broyden mixing:
rms(total) = 0.51319E+02 rms(broyden)= 0.51319E+02
rms(prec ) = 0.51366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5272
2.0694 1.7794 1.7794 1.2958 1.2958 1.1451 0.6833 0.6833 0.8530 0.7470
0.7470 0.7366 0.7366 0.5191 0.5191 0.4995 0.4995 0.5474 0.5474 0.5364
0.5364 0.5065 0.4851 0.4068 0.4068 0.3393 0.3051 0.3051 0.2389 0.1991
0.1991 0.0745 0.0906 0.0906 0.1532 0.0536 0.0210 0.0161 0.0081 0.0081
0.0036 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2310.28329235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.21975279
PAW double counting = 601459.18901525 -600907.98747906
entropy T*S EENTRO = 0.01251423
eigenvalues EBANDS = -671.05086593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.03392407 eV
energy without entropy = 516.02140984 energy(sigma->0) = 516.02975266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3322311E+01 (-0.1218013E+01)
number of electron 136.0000016 magnetization -2.1140255
augmentation part -8.7420902 magnetization 0.5089001
Broyden mixing:
rms(total) = 0.57172E+02 rms(broyden)= 0.57171E+02
rms(prec ) = 0.57194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5295
2.0923 2.0923 1.4266 1.4266 1.3397 1.2156 0.7018 0.7018 0.8998 0.7843
0.7843 0.4579 0.4579 0.7084 0.7084 0.5259 0.5259 0.4755 0.4755 0.5831
0.5396 0.5396 0.5131 0.1129 0.4238 0.4238 0.3203 0.3203 0.3238 0.3238
0.2203 0.2203 0.2204 0.0810 0.0810 0.1248 0.0634 0.0255 0.0161 0.0079
0.0079 0.0035 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2304.57368843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.65947539
PAW double counting = 498016.43966289 -497464.39043579
entropy T*S EENTRO = -0.01510744
eigenvalues EBANDS = -674.46312768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.71161290 eV
energy without entropy = 512.72672033 energy(sigma->0) = 512.71664871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.5961057E+00 (-0.3110835E+00)
number of electron 136.0000013 magnetization -1.8609305
augmentation part -8.7270303 magnetization 0.9141004
Broyden mixing:
rms(total) = 0.57639E+02 rms(broyden)= 0.57639E+02
rms(prec ) = 0.57662E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
1.8369 1.3314 1.2187 1.2187 1.1879 0.9116 0.6928 0.6928 0.6947 0.6947
0.5150 0.5150 0.7245 0.7245 0.6904 0.4409 0.4409 0.0710 0.0710 0.5331
0.5331 0.0005 0.0011 0.0845 0.0845 0.0412 0.0662 0.5765 0.5340 0.5340
0.3035 0.3035 0.5142 0.3476 0.3476 0.3842 0.3842 0.3110 0.1869 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2306.49389788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.52750611
PAW double counting = 472892.57538945 -472340.27636049
entropy T*S EENTRO = -0.01679259
eigenvalues EBANDS = -673.32689853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.30771858 eV
energy without entropy = 513.32451117 energy(sigma->0) = 513.31331611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.5766451E+01 (-0.1123698E+01)
number of electron 135.9999978 magnetization -1.9460360
augmentation part -9.0544933 magnetization 2.8607505
Broyden mixing:
rms(total) = 0.55182E+02 rms(broyden)= 0.55182E+02
rms(prec ) = 0.55233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
1.8329 1.3313 1.2173 1.2173 1.1695 0.6697 0.6697 0.6905 0.6905 0.7240
0.7240 0.8465 0.7587 0.7587 0.6193 0.6193 0.4440 0.4440 0.6390 0.0647
0.5232 0.5232 0.5337 0.5337 0.5141 0.0038 0.0009 0.0094 0.0393 0.0393
0.0587 0.1983 0.1983 0.1751 0.3266 0.3266 0.2800 0.2800 0.3815 0.3815
0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2319.34533855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.77702772
PAW double counting = 542768.07150524 -542215.91420992
entropy T*S EENTRO = 0.00168635
eigenvalues EBANDS = -666.86913216
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.54126799 eV
energy without entropy = 507.53958164 energy(sigma->0) = 507.54070587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.4678508E+01 (-0.5579558E+00)
number of electron 135.9999985 magnetization -2.3345775
augmentation part -9.0648644 magnetization 2.7911867
Broyden mixing:
rms(total) = 0.54088E+02 rms(broyden)= 0.54088E+02
rms(prec ) = 0.54143E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5356
1.7948 1.2323 1.2323 1.1825 1.1693 1.1345 0.6825 0.6825 0.7163 0.7163
0.7402 0.7402 0.8403 0.1037 0.1720 0.1720 0.6796 0.6796 0.0627 0.6788
0.0006 0.0010 0.0185 0.0635 0.4144 0.4144 0.2069 0.2069 0.1693 0.3138
0.3138 0.5152 0.5152 0.2513 0.3661 0.3661 0.5524 0.4533 0.4533 0.5035
0.5035 0.4809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2321.18497818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.19522484
PAW double counting = 529461.07657286 -528908.91584012
entropy T*S EENTRO = -0.00265808
eigenvalues EBANDS = -663.93188058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.21977579 eV
energy without entropy = 512.22243387 energy(sigma->0) = 512.22066182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1631663E+02 (-0.2642169E+01)
number of electron 135.9999996 magnetization -2.3395237
augmentation part -8.7746114 magnetization 3.0401876
Broyden mixing:
rms(total) = 0.56327E+02 rms(broyden)= 0.56327E+02
rms(prec ) = 0.56355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5557
1.7069 1.7069 1.4378 1.1677 1.1105 1.1105 0.8108 0.8108 0.8881 0.7855
0.7855 0.6777 0.6777 0.6608 0.6608 0.4416 0.4416 0.6813 0.0631 0.0005
0.0007 0.0239 0.0239 0.1056 0.1056 0.0826 0.3811 0.3811 0.1649 0.3181
0.3181 0.4407 0.4407 0.5114 0.5114 0.5350 0.5350 0.5507 0.5087 0.2923
0.2923 0.3728 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.56974031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.66897843
PAW double counting = 476682.82189115 -476129.78035998
entropy T*S EENTRO = -0.01585866
eigenvalues EBANDS = -660.62433655
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 528.53640194 eV
energy without entropy = 528.55226060 energy(sigma->0) = 528.54168816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8500687E-01 (-0.4736890E+00)
number of electron 136.0000015 magnetization -2.4400032
augmentation part -8.7338669 magnetization 2.9277863
Broyden mixing:
rms(total) = 0.54511E+02 rms(broyden)= 0.54511E+02
rms(prec ) = 0.54538E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
1.7082 1.7082 1.3237 1.3237 1.1499 1.1499 0.7405 0.7405 0.7022 0.7022
0.7854 0.7854 0.8926 0.0945 0.6672 0.6672 0.3691 0.3691 0.0276 0.0006
0.0009 0.0257 0.0257 0.1055 0.1055 0.0857 0.6644 0.4440 0.4440 0.5124
0.5124 0.5537 0.5537 0.5472 0.1692 0.5063 0.3773 0.3773 0.3518 0.3518
0.3125 0.3125 0.3627 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.44752223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.46073912
PAW double counting = 476712.63550809 -476159.55859614
entropy T*S EENTRO = -0.01640770
eigenvalues EBANDS = -661.07463257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 528.45139507 eV
energy without entropy = 528.46780276 energy(sigma->0) = 528.45686430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.8126149E+01 (-0.9655712E+00)
number of electron 136.0000015 magnetization -2.7356510
augmentation part -8.5191630 magnetization 1.8392555
Broyden mixing:
rms(total) = 0.55596E+02 rms(broyden)= 0.55596E+02
rms(prec ) = 0.55613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5176
1.5116 1.2913 1.1582 1.1582 0.9881 0.9881 1.0712 1.0712 0.1374 0.6108
0.6108 0.7160 0.7160 0.2987 0.2987 0.4249 0.4249 0.3928 0.3928 0.0265
0.0265 0.0088 0.0088 0.0454 0.0454 0.1880 0.1880 0.5525 0.5525 0.4202
0.4202 0.3034 0.3034 0.5825 0.5825 0.5377 0.5377 0.4631 0.4631 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2313.42649775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.74080538
PAW double counting = 456952.62707798 -456399.44253465
entropy T*S EENTRO = -0.02163621
eigenvalues EBANDS = -664.04414220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.32524653 eV
energy without entropy = 520.34688274 energy(sigma->0) = 520.33245860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2792755E+01 (-0.2335013E+01)
number of electron 136.0000014 magnetization -2.5743120
augmentation part -8.4312317 magnetization 0.0861589
Broyden mixing:
rms(total) = 0.59365E+02 rms(broyden)= 0.59365E+02
rms(prec ) = 0.59391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
1.6322 1.3033 1.3033 1.0188 1.0188 1.0718 1.0718 1.0007 0.6116 0.6116
0.3796 0.3796 0.1452 0.7027 0.7027 0.4085 0.4085 0.6015 0.6015 0.0359
0.0359 0.1363 0.1363 0.0101 0.0101 0.0477 0.0477 0.4161 0.4161 0.1664
0.6027 0.6027 0.4665 0.4665 0.5345 0.5345 0.2744 0.4339 0.4339 0.3578
0.4045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2311.96947692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.08260778
PAW double counting = 362016.27089260 -361463.27480814
entropy T*S EENTRO = -0.01155441
eigenvalues EBANDS = -668.18822839
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.11800169 eV
energy without entropy = 523.12955610 energy(sigma->0) = 523.12185316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4381311E+01 (-0.9899830E+00)
number of electron 136.0000021 magnetization -2.6299602
augmentation part -8.6538767 magnetization 0.7403335
Broyden mixing:
rms(total) = 0.58461E+02 rms(broyden)= 0.58461E+02
rms(prec ) = 0.58488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
1.6842 1.2974 1.2974 1.0852 1.0852 1.0999 1.0999 1.0097 0.6804 0.6804
0.1446 0.2721 0.2721 0.5051 0.5051 0.6993 0.6993 0.0535 0.0535 0.0124
0.0124 0.0161 0.0161 0.5824 0.5824 0.1883 0.1883 0.3921 0.3921 0.1850
0.4769 0.4769 0.3551 0.3551 0.5913 0.5913 0.4669 0.4669 0.5339 0.5339
0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2314.60476590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.42707711
PAW double counting = 362684.56265351 -362131.85119295
entropy T*S EENTRO = -0.03294134
eigenvalues EBANDS = -666.52114817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.49931277 eV
energy without entropy = 527.53225411 energy(sigma->0) = 527.51029322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.8588456E+00 (-0.6329920E+00)
number of electron 136.0000002 magnetization -2.6324329
augmentation part -8.7594652 magnetization 0.6476798
Broyden mixing:
rms(total) = 0.60705E+02 rms(broyden)= 0.60705E+02
rms(prec ) = 0.60743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5352
1.7030 1.3359 1.1588 1.1588 1.1770 1.1770 1.0011 1.0011 0.7021 0.7021
0.2544 0.2544 0.5002 0.5002 0.6809 0.6809 0.5205 0.5205 0.0375 0.0375
0.2245 0.2245 0.0078 0.0080 0.0512 0.0512 0.1123 0.1123 0.4492 0.4492
0.5668 0.5668 0.2101 0.3442 0.3442 0.6114 0.6114 0.4787 0.4787 0.5339
0.5339 0.4517 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.94532493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.26781912
PAW double counting = 353689.03471620 -353136.19419723
entropy T*S EENTRO = -0.02282901
eigenvalues EBANDS = -668.33786352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 526.64046713 eV
energy without entropy = 526.66329613 energy(sigma->0) = 526.64807680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.5679989E+02 (-0.4820982E+02)
number of electron 135.9999854 magnetization -2.5954164
augmentation part -8.8359741 magnetization 0.1375823
Broyden mixing:
rms(total) = 0.89835E+03 rms(broyden)= 0.89835E+03
rms(prec ) = 0.89835E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
1.7032 1.3367 1.1617 1.1617 1.1780 1.1780 1.0037 1.0037 0.7019 0.7019
0.2648 0.2648 0.5080 0.5080 0.6813 0.6813 0.5219 0.5219 0.2300 0.2300
0.0251 0.0299 0.0299 0.0001 0.0081 0.0512 0.0512 0.1199 0.1199 0.4444
0.4444 0.5664 0.5664 0.2087 0.3423 0.3423 0.6100 0.6100 0.4797 0.4797
0.5329 0.5329 0.4453 0.4966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2314.13455278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.18280648
PAW double counting = 357268.70490242 -356715.91795024
entropy T*S EENTRO = -0.02760214
eigenvalues EBANDS = -726.97519500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.84058051 eV
energy without entropy = 469.86818266 energy(sigma->0) = 469.84978123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.6132703E+02 (-0.1338929E+03)
number of electron 136.0000475 magnetization -3.0108118
augmentation part -8.5498487 magnetization 1.3854330
Broyden mixing:
rms(total) = 0.60601E+02 rms(broyden)= 0.60601E+02
rms(prec ) = 0.60636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5107
1.6674 1.1995 1.1995 0.9912 0.9912 0.9761 0.6882 0.6882 0.2680 0.2680
0.7336 0.7336 0.7432 0.7432 0.5789 0.5789 0.5619 0.5619 0.4563 0.4563
0.0838 0.4438 0.4438 0.2804 0.2804 0.0588 0.0588 0.0001 0.0077 0.0307
0.0307 0.1764 0.1764 0.5237 0.5237 0.5601 0.5548 0.5103 0.3497 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2313.29721368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.41631568
PAW double counting = 354999.73363332 -354446.70003409
entropy T*S EENTRO = -0.01494623
eigenvalues EBANDS = -667.51130073
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.16760763 eV
energy without entropy = 531.18255386 energy(sigma->0) = 531.17258971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.9707794E+01 (-0.3862100E+01)
number of electron 136.0000013 magnetization -3.4113193
augmentation part -8.4105937 magnetization 2.1515561
Broyden mixing:
rms(total) = 0.60278E+02 rms(broyden)= 0.60278E+02
rms(prec ) = 0.60295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
1.6026 1.1328 1.1328 1.1911 1.1911 0.9406 0.8847 0.8847 0.6851 0.6851
0.6500 0.6500 0.6828 0.6828 0.4601 0.4601 0.1440 0.1440 0.5373 0.5373
0.4435 0.4435 0.4553 0.4553 0.5669 0.5389 0.5078 0.5078 0.5102 0.0658
0.0520 0.0520 0.0151 0.0080 0.0002 0.1745 0.1745 0.2426 0.2426 0.2395
0.3473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2302.22928355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.72183350
PAW double counting = 392828.51393923 -392275.21580433
entropy T*S EENTRO = 0.02606530
eigenvalues EBANDS = -672.87146589
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 540.87540199 eV
energy without entropy = 540.84933669 energy(sigma->0) = 540.86671356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2360188E+02 (-0.9209828E+01)
number of electron 136.0000334 magnetization -3.4632529
augmentation part -8.6251463 magnetization 1.2583548
Broyden mixing:
rms(total) = 0.57795E+02 rms(broyden)= 0.57795E+02
rms(prec ) = 0.57820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5155
1.6126 1.1462 1.1462 1.1901 1.1901 0.9553 0.8799 0.8799 0.6851 0.6851
0.2025 0.6490 0.6490 0.1873 0.1873 0.4245 0.4245 0.6841 0.6841 0.5344
0.5344 0.4451 0.4451 0.4476 0.4476 0.5678 0.5094 0.5094 0.5372 0.5079
0.0516 0.0516 0.0001 0.0070 0.0086 0.0395 0.2989 0.2989 0.1855 0.1855
0.3363 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2301.14863734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.02754654
PAW double counting = 403652.94767008 -403105.24688257
entropy T*S EENTRO = 0.02025992
eigenvalues EBANDS = -695.64513030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 517.27351798 eV
energy without entropy = 517.25325806 energy(sigma->0) = 517.26676467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.2712024E+02 (-0.2411649E+02)
number of electron 135.9999776 magnetization -4.0708351
augmentation part -8.2072810 magnetization 2.1407858
Broyden mixing:
rms(total) = 0.57436E+02 rms(broyden)= 0.57436E+02
rms(prec ) = 0.57456E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5267
1.6784 1.1690 1.1690 1.1857 1.1857 1.1281 0.9093 0.7903 0.7903 0.6381
0.6381 0.2006 0.2006 0.7790 0.6887 0.6887 0.4419 0.4419 0.4684 0.4684
0.4294 0.4294 0.5471 0.5471 0.6219 0.4493 0.4493 0.5266 0.5266 0.5248
0.5061 0.0462 0.0001 0.0086 0.0086 0.0588 0.0588 0.1914 0.1914 0.1342
0.1342 0.3469 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2301.41147561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.67255822
PAW double counting = 405888.02959637 -405334.44348049
entropy T*S EENTRO = 0.00336118
eigenvalues EBANDS = -672.48547129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.39375667 eV
energy without entropy = 544.39039549 energy(sigma->0) = 544.39263627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1065936E+02 (-0.2206696E+01)
number of electron 135.9999903 magnetization -4.8299253
augmentation part -8.4326284 magnetization 2.1441030
Broyden mixing:
rms(total) = 0.53427E+02 rms(broyden)= 0.53427E+02
rms(prec ) = 0.53442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.7038 1.2295 1.2295 1.1537 1.1334 1.1334 0.9848 0.8704 0.8704 0.6145
0.6145 0.6808 0.6808 0.1623 0.1623 0.4807 0.4807 0.6811 0.6811 0.7109
0.5051 0.5051 0.3674 0.3674 0.5086 0.5086 0.5322 0.5322 0.5375 0.5256
0.4330 0.4330 0.0446 0.0001 0.0079 0.0079 0.0674 0.0674 0.1061 0.1641
0.2018 0.2018 0.2546 0.3582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2313.62212315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.45177729
PAW double counting = 437609.84558961 -437056.75023932
entropy T*S EENTRO = 0.01455543
eigenvalues EBANDS = -658.35667609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.05311393 eV
energy without entropy = 555.03855849 energy(sigma->0) = 555.04826212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.8006961E+04 (-0.6965447E+04)
number of electron 135.9998605 magnetization -3.6151020
augmentation part -8.2503524 magnetization 21.0559415
Broyden mixing:
rms(total) = 0.53704E+03 rms(broyden)= 0.53704E+03
rms(prec ) = 0.53705E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
1.7234 1.3766 1.0981 1.0981 0.9234 0.8993 0.8993 0.7347 0.7347 0.5860
0.5860 0.6821 0.6821 0.5143 0.5143 0.4154 0.4154 0.5746 0.5746 0.1550
0.1550 0.5681 0.5725 0.4866 0.4866 0.4468 0.2023 0.2023 0.3868 0.3281
0.2499 0.2641 0.1048 0.0842 0.0204 0.0204 0.0027 0.0054 0.0026 0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2320.13931104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.86555398
PAW double counting = 481562.01888459 -481148.49376472
entropy T*S EENTRO = -0.02873215
eigenvalues EBANDS = -8528.77347042
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7451.90816299 eV
energy without entropy = -7451.87943084 energy(sigma->0) = -7451.89858560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.8062993E+04 (-0.2139996E+03)
number of electron 136.0011605 magnetization -4.4962258
augmentation part -8.5496316 magnetization 12.8730067
Broyden mixing:
rms(total) = 0.56805E+02 rms(broyden)= 0.56804E+02
rms(prec ) = 0.56857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4972
1.7225 1.4463 1.1390 1.1390 0.9905 0.9905 0.7444 0.7444 0.6072 0.6072
0.7386 0.7030 0.7030 0.3953 0.3953 0.5096 0.5096 0.1364 0.1364 0.6040
0.5590 0.5258 0.5258 0.4870 0.4870 0.2871 0.2871 0.4107 0.4107 0.0435
0.0435 0.0106 0.0001 0.0072 0.0072 0.1271 0.1054 0.3416 0.2418 0.2418
0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2323.60366505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -196.98472792
PAW double counting = 401503.35511172 -400949.14581534
entropy T*S EENTRO = -0.02795331
eigenvalues EBANDS = -618.88142310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.08531173 eV
energy without entropy = 611.11326503 energy(sigma->0) = 611.09462949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4740617E+02 (-0.2283670E+02)
number of electron 136.0001028 magnetization -4.9636483
augmentation part -9.0051237 magnetization 4.6277883
Broyden mixing:
rms(total) = 0.49917E+02 rms(broyden)= 0.49917E+02
rms(prec ) = 0.49963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
1.7091 1.4927 1.1672 1.1672 1.0225 1.0225 0.7397 0.7397 0.6322 0.6322
0.7825 0.6867 0.6867 0.5065 0.5065 0.4041 0.4041 0.3224 0.3224 0.1486
0.1486 0.6040 0.5612 0.5612 0.5589 0.4665 0.4665 0.4284 0.4036 0.4036
0.3415 0.2715 0.2715 0.2006 0.0458 0.1346 0.1046 0.0423 0.0423 0.0001
0.0088 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2324.93491630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -210.04282896
PAW double counting = 403907.09895353 -403352.82128084
entropy T*S EENTRO = 0.02424646
eigenvalues EBANDS = -652.01881432
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.67914430 eV
energy without entropy = 563.65489784 energy(sigma->0) = 563.67106214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3648609E+02 (-0.1061085E+02)
number of electron 136.0000847 magnetization -5.2950738
augmentation part -9.0388955 magnetization 2.3609048
Broyden mixing:
rms(total) = 0.54133E+02 rms(broyden)= 0.54133E+02
rms(prec ) = 0.54178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5157
1.9380 1.4208 1.2558 1.2558 0.9443 0.9310 0.9310 0.6940 0.6940 0.7889
0.7889 0.4977 0.4977 0.5430 0.5430 0.7103 0.1538 0.1538 0.4610 0.4610
0.5938 0.5938 0.5650 0.5650 0.5632 0.4614 0.4614 0.2537 0.2537 0.4290
0.3650 0.2867 0.2867 0.2819 0.1493 0.1493 0.0390 0.1063 0.0443 0.0443
0.0093 0.0081 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2325.09867519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.06341287
PAW double counting = 448119.73966930 -447565.75219490
entropy T*S EENTRO = 0.01732030
eigenvalues EBANDS = -665.02343809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.19305328 eV
energy without entropy = 527.17573298 energy(sigma->0) = 527.18727984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.4903088E+01 (-0.1379692E+01)
number of electron 135.9999870 magnetization -5.2175722
augmentation part -9.0631578 magnetization 2.5175018
Broyden mixing:
rms(total) = 0.54435E+02 rms(broyden)= 0.54435E+02
rms(prec ) = 0.54479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5210
2.2348 1.4306 1.1950 1.1950 1.0756 0.9630 0.9630 0.7180 0.7180 0.8507
0.5596 0.5596 0.5238 0.5238 0.7158 0.6020 0.6020 0.3337 0.3337 0.5641
0.5641 0.5721 0.5721 0.4740 0.4740 0.4184 0.4184 0.4573 0.3921 0.3476
0.0836 0.2879 0.2879 0.1953 0.1953 0.0767 0.0767 0.1476 0.1072 0.0489
0.0489 0.0103 0.0077 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2324.30445228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.82657831
PAW double counting = 464533.20934795 -463979.18190000
entropy T*S EENTRO = -0.00235954
eigenvalues EBANDS = -662.17170114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.09614140 eV
energy without entropy = 532.09850094 energy(sigma->0) = 532.09692792
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1073298E+02 (-0.3949143E+00)
number of electron 136.0000078 magnetization -5.0105255
augmentation part -9.1369461 magnetization 1.6292328
Broyden mixing:
rms(total) = 0.54225E+02 rms(broyden)= 0.54225E+02
rms(prec ) = 0.54269E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5107
2.1387 1.2558 1.2558 1.1902 0.7918 0.7918 0.9428 0.7832 0.7832 0.4308
0.4308 0.2566 0.2566 0.1173 0.5314 0.5314 0.6834 0.6834 0.5990 0.5990
0.4552 0.4552 0.5365 0.5062 0.5062 0.4316 0.4316 0.4602 0.3346 0.3346
0.3355 0.1720 0.1720 0.1005 0.0603 0.0603 0.0149 0.0020 0.0001 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2326.02421244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.39142845
PAW double counting = 455475.24223739 -454921.75590221
entropy T*S EENTRO = 0.01323377
eigenvalues EBANDS = -665.09455380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.36315899 eV
energy without entropy = 521.34992522 energy(sigma->0) = 521.35874773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.7782516E+01 (-0.8318303E+00)
number of electron 135.9999887 magnetization -4.8195519
augmentation part -9.0462467 magnetization 2.0732138
Broyden mixing:
rms(total) = 0.55488E+02 rms(broyden)= 0.55488E+02
rms(prec ) = 0.55532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5151
2.1254 1.3307 1.3307 1.1939 0.7862 0.7862 0.8598 0.8598 0.7727 0.7727
0.4793 0.4793 0.5183 0.5183 0.2739 0.2739 0.7009 0.6284 0.6284 0.1208
0.4702 0.4702 0.5393 0.5079 0.5079 0.4114 0.4114 0.4092 0.4092 0.3892
0.2800 0.2800 0.1755 0.1755 0.1004 0.0610 0.0610 0.0021 0.0021 0.0000
0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2335.06519027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.16087328
PAW double counting = 435896.45671960 -435342.15126420
entropy T*S EENTRO = 0.00870129
eigenvalues EBANDS = -661.88123505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.58064282 eV
energy without entropy = 513.57194153 energy(sigma->0) = 513.57774239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5649771E+01 (-0.1941893E+00)
number of electron 136.0000075 magnetization -4.6860969
augmentation part -9.0659795 magnetization 1.9142356
Broyden mixing:
rms(total) = 0.56154E+02 rms(broyden)= 0.56154E+02
rms(prec ) = 0.56200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5214
2.0616 1.3634 1.3086 1.3086 0.7903 0.7903 0.9323 0.9323 0.7771 0.7771
0.5800 0.5800 0.4636 0.4636 0.3181 0.3181 0.1859 0.6856 0.6172 0.6172
0.5163 0.5163 0.5500 0.5099 0.5099 0.3944 0.3944 0.4357 0.4357 0.3920
0.3920 0.2640 0.2640 0.1067 0.1067 0.1023 0.0546 0.0202 0.0202 0.0367
0.0001 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2336.07969601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.91983899
PAW double counting = 413066.24884344 -412511.92874866
entropy T*S EENTRO = 0.02097847
eigenvalues EBANDS = -665.78445162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.93087136 eV
energy without entropy = 507.90989289 energy(sigma->0) = 507.92387854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1401392E+01 (-0.6452932E-01)
number of electron 135.9999980 magnetization -4.7880620
augmentation part -9.0689433 magnetization 1.9052877
Broyden mixing:
rms(total) = 0.56612E+02 rms(broyden)= 0.56612E+02
rms(prec ) = 0.56658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5237
2.0920 1.3599 1.2838 1.2838 0.8063 0.8063 0.9314 0.9314 0.4176 0.4176
0.8388 0.2041 0.7083 0.7083 0.4721 0.4721 0.5789 0.5789 0.6448 0.6448
0.5156 0.5156 0.5590 0.5077 0.5077 0.5262 0.3961 0.3961 0.4367 0.4367
0.3810 0.2514 0.2023 0.2023 0.1116 0.1116 0.0319 0.0319 0.1044 0.0860
0.0001 0.0164 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2337.64626747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.72776104
PAW double counting = 398848.73156533 -398294.35781816
entropy T*S EENTRO = 0.01989083
eigenvalues EBANDS = -666.86391454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.52947968 eV
energy without entropy = 506.50958885 energy(sigma->0) = 506.52284940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1228339E+01 (-0.2707998E-01)
number of electron 135.9999947 magnetization -4.6446612
augmentation part -9.0659764 magnetization 2.0493185
Broyden mixing:
rms(total) = 0.56331E+02 rms(broyden)= 0.56331E+02
rms(prec ) = 0.56376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5514
2.1002 1.4025 1.4025 1.2441 1.2441 1.1990 0.7074 0.7074 0.8720 0.7484
0.7484 0.7598 0.7598 0.5092 0.5092 0.3149 0.3149 0.3891 0.3891 0.1123
0.6795 0.6795 0.5009 0.5009 0.4537 0.4537 0.5605 0.5078 0.5078 0.5225
0.4708 0.4708 0.3916 0.2869 0.2869 0.1534 0.1534 0.1017 0.0552 0.0552
0.0126 0.0126 0.0001 0.0112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2336.99093027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.04601613
PAW double counting = 404681.95046745 -404127.57359795
entropy T*S EENTRO = 0.02201135
eigenvalues EBANDS = -665.97790029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.75781889 eV
energy without entropy = 507.73580754 energy(sigma->0) = 507.75048177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1902210E+01 (-0.2192463E-01)
number of electron 135.9999985 magnetization -6.0688293
augmentation part -9.0695931 magnetization 0.5719727
Broyden mixing:
rms(total) = 0.56972E+02 rms(broyden)= 0.56972E+02
rms(prec ) = 0.57017E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5326
1.5205 1.5205 1.4870 1.4870 1.1529 1.1529 0.8880 0.8880 0.6627 0.6627
0.5488 0.5488 0.3536 0.3536 0.4858 0.4858 0.6569 0.5098 0.5098 0.5716
0.5716 0.5663 0.5182 0.5182 0.4022 0.4022 0.4196 0.3631 0.2457 0.2457
0.2203 0.1114 0.0766 0.0583 0.0583 0.0290 0.0290 0.0000 0.0139 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2338.11024873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.93915899
PAW double counting = 395160.06356649 -394605.69204951
entropy T*S EENTRO = 0.02297316
eigenvalues EBANDS = -666.86325794
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.85560920 eV
energy without entropy = 505.83263604 energy(sigma->0) = 505.84795148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2883845E+00 (-0.8199909E+01)
number of electron 135.9999875 magnetization -4.9630622
augmentation part -8.4843240 magnetization 0.6143054
Broyden mixing:
rms(total) = 0.47128E+02 rms(broyden)= 0.47128E+02
rms(prec ) = 0.47145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5277
2.1666 1.4199 1.2031 1.2031 1.0589 1.0589 0.7666 0.7666 0.8264 0.8264
0.4984 0.4984 0.3398 0.3398 0.7338 0.7338 0.4765 0.4765 0.5307 0.5307
0.5469 0.5469 0.5114 0.5114 0.4301 0.4301 0.0703 0.4343 0.2526 0.2526
0.3599 0.3137 0.2222 0.1123 0.0752 0.0436 0.0436 0.0155 0.0068 0.0019
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2319.85966757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.19926832
PAW double counting = 552271.88210598 -551717.66556619
entropy T*S EENTRO = 0.02709535
eigenvalues EBANDS = -657.41449029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.14399369 eV
energy without entropy = 506.11689834 energy(sigma->0) = 506.13496191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1371552E+02 (-0.4030518E+01)
number of electron 136.0000266 magnetization -3.9665089
augmentation part -8.7953704 magnetization 0.4723828
Broyden mixing:
rms(total) = 0.48188E+02 rms(broyden)= 0.48188E+02
rms(prec ) = 0.48221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
2.0895 1.6547 1.0765 1.0765 1.1127 1.1127 1.0717 1.0717 0.6408 0.6408
0.5650 0.5650 0.3118 0.3118 0.6911 0.6911 0.6571 0.4847 0.4847 0.0855
0.5396 0.5396 0.5430 0.5430 0.4793 0.4793 0.4811 0.3726 0.3726 0.2474
0.2474 0.3608 0.3079 0.2461 0.0981 0.0688 0.0688 0.0318 0.0077 0.0077
0.0053 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2323.08732955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.55617184
PAW double counting = 437559.95941501 -437005.97857495
entropy T*S EENTRO = -0.03683493
eigenvalues EBANDS = -666.24581968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.42846880 eV
energy without entropy = 492.46530373 energy(sigma->0) = 492.44074711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.8996964E+01 (-0.2366495E+01)
number of electron 135.9999949 magnetization -3.7828050
augmentation part -9.0391573 magnetization 0.0674438
Broyden mixing:
rms(total) = 0.56187E+02 rms(broyden)= 0.56186E+02
rms(prec ) = 0.56232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5389
2.0917 1.7599 1.1683 1.1683 1.0817 1.0817 1.0688 1.0688 0.6759 0.6759
0.3026 0.3026 0.5516 0.5516 0.7057 0.7057 0.4835 0.4835 0.5896 0.5896
0.3828 0.3828 0.5682 0.5259 0.5259 0.4955 0.4955 0.4712 0.3928 0.3928
0.4007 0.1011 0.2311 0.2311 0.1424 0.0853 0.0853 0.0989 0.0291 0.0096
0.0096 0.0070 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.56288917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.07088280
PAW double counting = 312880.47476498 -312326.54061702
entropy T*S EENTRO = -0.00320015
eigenvalues EBANDS = -667.23945557
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 483.43150499 eV
energy without entropy = 483.43470515 energy(sigma->0) = 483.43257171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.1802546E+01 (-0.7572121E+00)
number of electron 135.9999895 magnetization -3.6715564
augmentation part -9.0296182 magnetization -0.2305047
Broyden mixing:
rms(total) = 0.57914E+02 rms(broyden)= 0.57914E+02
rms(prec ) = 0.57957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
2.2044 1.6217 1.1305 1.1305 1.0848 1.0848 1.0872 1.0872 0.6971 0.6971
0.3716 0.3716 0.1929 0.6631 0.6631 0.5316 0.5316 0.7035 0.7035 0.4974
0.4974 0.6073 0.6073 0.3592 0.3592 0.5693 0.4333 0.4333 0.4716 0.4716
0.4016 0.4492 0.2327 0.2327 0.1504 0.0922 0.0922 0.0982 0.0629 0.0146
0.0146 0.0000 0.0060 0.0290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.13988918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.11478221
PAW double counting = 288363.94466674 -287810.04460888
entropy T*S EENTRO = 0.00707986
eigenvalues EBANDS = -667.79219990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.23405115 eV
energy without entropy = 485.22697129 energy(sigma->0) = 485.23169119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2175394E+00 (-0.1881779E+00)
number of electron 135.9999968 magnetization -4.3194222
augmentation part -9.0308635 magnetization -0.9029317
Broyden mixing:
rms(total) = 0.58978E+02 rms(broyden)= 0.58978E+02
rms(prec ) = 0.59021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
1.4937 1.4937 1.2825 1.0855 0.6872 0.6872 0.9172 0.9172 0.5191 0.5191
0.6644 0.6644 0.6682 0.6682 0.2380 0.2380 0.6009 0.6009 0.4396 0.4396
0.4674 0.4674 0.0669 0.5280 0.5280 0.4331 0.4331 0.3905 0.3579 0.3579
0.2301 0.2301 0.2375 0.1086 0.0574 0.0574 0.0319 0.0167 0.0000 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.65416781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.38965380
PAW double counting = 277218.87568578 -276664.97958541
entropy T*S EENTRO = -0.00045005
eigenvalues EBANDS = -667.77402285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.45159059 eV
energy without entropy = 485.45204064 energy(sigma->0) = 485.45174060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1282339E+02 (-0.1552890E+01)
number of electron 136.0000249 magnetization -4.3283529
augmentation part -8.5053415 magnetization -1.2304040
Broyden mixing:
rms(total) = 0.57577E+02 rms(broyden)= 0.57577E+02
rms(prec ) = 0.57587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
1.8092 1.2870 1.2870 0.8673 0.8673 1.0219 0.6814 0.6814 0.8873 0.3614
0.3614 0.1434 0.1434 0.7468 0.7468 0.5309 0.5309 0.6675 0.6675 0.0914
0.4290 0.4290 0.5874 0.5874 0.5069 0.5069 0.4331 0.4331 0.3460 0.3460
0.4255 0.3243 0.2849 0.1755 0.1330 0.0797 0.0703 0.0002 0.0138 0.0138
0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2317.21617092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.87378557
PAW double counting = 294500.49623135 -293946.32391085
entropy T*S EENTRO = -0.00245961
eigenvalues EBANDS = -668.17870791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 498.27498123 eV
energy without entropy = 498.27744084 energy(sigma->0) = 498.27580110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4920874E+01 (-0.1702358E+01)
number of electron 135.9999940 magnetization -4.1091532
augmentation part -8.6215963 magnetization -1.1830726
Broyden mixing:
rms(total) = 0.61856E+02 rms(broyden)= 0.61856E+02
rms(prec ) = 0.61872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5079
1.6174 1.6174 1.1554 1.1554 0.7915 0.7915 0.8674 0.8674 0.3022 0.3730
0.3730 0.8119 0.5818 0.5818 0.7083 0.7083 0.7169 0.7169 0.5510 0.5510
0.4035 0.4035 0.5138 0.5138 0.4891 0.4891 0.4218 0.4218 0.0938 0.0938
0.3020 0.3020 0.3201 0.2711 0.1308 0.1308 0.0733 0.0733 0.0001 0.0193
0.0193 0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.05249492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.18634549
PAW double counting = 294476.56089028 -293922.63258012
entropy T*S EENTRO = -0.02611989
eigenvalues EBANDS = -674.68302747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.35410711 eV
energy without entropy = 493.38022701 energy(sigma->0) = 493.36281374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.3926271E+01 (-0.1397388E+01)
number of electron 135.9999827 magnetization -4.1365913
augmentation part -9.0464132 magnetization 0.6264429
Broyden mixing:
rms(total) = 0.68786E+02 rms(broyden)= 0.68786E+02
rms(prec ) = 0.68823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
1.5948 1.5948 1.1572 1.1572 0.8106 0.8106 0.8571 0.8571 0.9305 0.7315
0.7315 0.2281 0.3510 0.3510 0.5796 0.5796 0.6751 0.6751 0.1243 0.1243
0.5512 0.5512 0.3935 0.3935 0.5048 0.5048 0.5078 0.5078 0.4101 0.4101
0.2428 0.2428 0.3989 0.2990 0.2500 0.2500 0.1340 0.0736 0.0736 0.0202
0.0202 0.0001 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2320.23947245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.84499164
PAW double counting = 288137.00005541 -287583.15596409
entropy T*S EENTRO = -0.01753699
eigenvalues EBANDS = -677.68803890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.42783607 eV
energy without entropy = 489.44537306 energy(sigma->0) = 489.43368173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3566287E+01 (-0.2240539E+00)
number of electron 135.9999917 magnetization -4.1348104
augmentation part -8.9829248 magnetization 0.2040740
Broyden mixing:
rms(total) = 0.69122E+02 rms(broyden)= 0.69122E+02
rms(prec ) = 0.69152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
1.5269 1.5269 1.1868 1.1868 0.7960 0.7960 0.4502 1.0511 0.8100 0.8100
0.8341 0.8341 0.3624 0.3624 0.5474 0.5474 0.6091 0.6091 0.6152 0.6152
0.4342 0.4342 0.4209 0.4209 0.5112 0.4843 0.4843 0.4384 0.4384 0.2596
0.2596 0.3501 0.3501 0.0742 0.0742 0.2704 0.1309 0.0573 0.0573 0.0758
0.0607 0.0208 0.0001 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2316.55531237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.43225400
PAW double counting = 286647.53877352 -286093.55218532
entropy T*S EENTRO = -0.01339378
eigenvalues EBANDS = -676.36528939
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.99412339 eV
energy without entropy = 493.00751717 energy(sigma->0) = 492.99858798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) : 0.1204602E+01 (-0.5743019E-01)
number of electron 135.9999990 magnetization -3.6306197
augmentation part -8.9064176 magnetization 0.3143587
Broyden mixing:
rms(total) = 0.68832E+02 rms(broyden)= 0.68832E+02
rms(prec ) = 0.68858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4930
1.3208 1.3208 1.1336 1.1336 0.8292 0.8292 0.9533 0.3314 0.3314 0.2221
0.2221 0.6176 0.6176 0.7587 0.7587 0.6696 0.6696 0.4654 0.4654 0.5573
0.5573 0.4577 0.4577 0.5356 0.4606 0.4229 0.3969 0.3969 0.3449 0.3449
0.2041 0.2041 0.2615 0.1284 0.1284 0.0001 0.0124 0.0192 0.0737 0.1043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2315.41768574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.26061448
PAW double counting = 283554.97837327 -283000.94749166
entropy T*S EENTRO = -0.02087690
eigenvalues EBANDS = -676.50676425
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.19872497 eV
energy without entropy = 494.21960187 energy(sigma->0) = 494.20568394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.3365779E+01 (-0.3553805E+01)
number of electron 136.0000291 magnetization -3.4245737
augmentation part -8.4637747 magnetization -2.5416097
Broyden mixing:
rms(total) = 0.70207E+02 rms(broyden)= 0.70207E+02
rms(prec ) = 0.70224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4860
1.4164 1.4164 1.1059 1.1059 0.8027 0.8027 0.9617 0.2053 0.2053 0.4306
0.4306 0.7482 0.7482 0.5752 0.5752 0.6286 0.6286 0.4620 0.4620 0.5605
0.5605 0.4469 0.4469 0.5440 0.4769 0.4769 0.3310 0.3310 0.1575 0.1575
0.1107 0.1107 0.0001 0.0167 0.0131 0.0470 0.1038 0.1934 0.2747 0.4173
0.4381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2308.49115965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.12342234
PAW double counting = 235305.61665551 -234751.30450961
entropy T*S EENTRO = -0.01737812
eigenvalues EBANDS = -685.22102409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.83294644 eV
energy without entropy = 490.85032456 energy(sigma->0) = 490.83873915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.4263817E+01 (-0.1593592E+01)
number of electron 136.0000002 magnetization -3.5017597
augmentation part -8.4319371 magnetization -3.1990907
Broyden mixing:
rms(total) = 0.74908E+02 rms(broyden)= 0.74908E+02
rms(prec ) = 0.74926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4893
1.4237 1.4237 1.0912 1.0912 0.7438 0.7438 0.9581 0.3491 0.3491 0.7282
0.7282 0.7346 0.7346 0.6444 0.6444 0.3889 0.3889 0.4795 0.4795 0.4809
0.4809 0.5628 0.5628 0.0599 0.1476 0.1476 0.2536 0.2536 0.0006 0.0005
0.0129 0.0317 0.1030 0.1030 0.5475 0.4937 0.4937 0.3280 0.3280 0.4142
0.4142 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2309.87264366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.88504250
PAW double counting = 253480.15313780 -252925.95195353
entropy T*S EENTRO = -0.00179468
eigenvalues EBANDS = -687.24635918
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.56912897 eV
energy without entropy = 486.57092365 energy(sigma->0) = 486.56972720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3848132E+01 (-0.6289971E+00)
number of electron 135.9999957 magnetization -3.5256807
augmentation part -8.4242726 magnetization -3.7165028
Broyden mixing:
rms(total) = 0.74765E+02 rms(broyden)= 0.74765E+02
rms(prec ) = 0.74780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4958
1.7222 1.1893 1.1893 1.1286 1.1286 0.7325 0.7325 0.7221 0.7221 0.2785
0.2785 0.7055 0.7055 0.7025 0.7025 0.4503 0.4503 0.5167 0.5167 0.4913
0.4913 0.5868 0.5868 0.5794 0.5546 0.4205 0.4205 0.3621 0.3621 0.1636
0.1636 0.2308 0.2308 0.0561 0.0561 0.0097 0.0004 0.0096 0.0296 0.0927
0.2520 0.1862 0.4075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2312.63448399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.80341804
PAW double counting = 230552.70895375 -229998.40559277
entropy T*S EENTRO = 0.00194110
eigenvalues EBANDS = -681.82392398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.41726080 eV
energy without entropy = 490.41531971 energy(sigma->0) = 490.41661377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2068778E+00 (-0.1623261E+00)
number of electron 135.9999974 magnetization -3.4816572
augmentation part -8.4185741 magnetization -3.5198943
Broyden mixing:
rms(total) = 0.72458E+02 rms(broyden)= 0.72458E+02
rms(prec ) = 0.72472E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5043
1.8053 1.1905 1.1905 1.1196 1.1196 0.8029 0.8029 0.4423 0.4423 0.7407
0.7407 0.7105 0.7105 0.6367 0.6367 0.3893 0.3893 0.5208 0.5208 0.4706
0.4706 0.5626 0.5626 0.5781 0.5422 0.5422 0.1154 0.1154 0.3921 0.3921
0.1170 0.1170 0.2695 0.2695 0.0001 0.0108 0.0180 0.0542 0.0937 0.2924
0.2924 0.1930 0.3928 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2311.96104259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.41200951
PAW double counting = 239857.02018159 -239302.70249305
entropy T*S EENTRO = 0.00105149
eigenvalues EBANDS = -682.10908962
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 490.21038304 eV
energy without entropy = 490.20933155 energy(sigma->0) = 490.21003254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3402847E+01 (-0.7146587E+00)
number of electron 136.0000002 magnetization -5.5659350
augmentation part -8.4072984 magnetization -5.7748067
Broyden mixing:
rms(total) = 0.72027E+02 rms(broyden)= 0.72027E+02
rms(prec ) = 0.72044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5020
1.8226 1.2750 1.2750 1.3243 1.0198 0.3484 0.8023 0.8023 0.3340 0.3340
0.6911 0.6911 0.5099 0.5099 0.6527 0.6527 0.5588 0.5588 0.5689 0.5187
0.5187 0.4787 0.4787 0.3958 0.3958 0.4124 0.4124 0.1282 0.1282 0.2119
0.2119 0.3075 0.3075 0.1872 0.1056 0.0691 0.0691 0.0042 0.0042 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2307.10551124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.63075111
PAW double counting = 296307.21291238 -295753.04059647
entropy T*S EENTRO = -0.01462078
eigenvalues EBANDS = -687.98768142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.80753610 eV
energy without entropy = 486.82215689 energy(sigma->0) = 486.81240970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.2914938E+02 (-0.7046335E+02)
number of electron 135.9999609 magnetization -5.9651794
augmentation part -8.0484845 magnetization -2.0882979
Broyden mixing:
rms(total) = 0.43582E+02 rms(broyden)= 0.43581E+02
rms(prec ) = 0.43629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5074
1.8996 1.4571 1.4571 1.0195 1.0195 0.3023 0.8547 0.8547 0.2716 0.2716
0.5776 0.5776 0.6368 0.6368 0.7186 0.7186 0.1899 0.1899 0.0001 0.0110
0.0110 0.0815 0.0815 0.1963 0.1963 0.1090 0.5698 0.5698 0.3648 0.3648
0.4803 0.4803 0.4381 0.4381 0.5157 0.5157 0.4297 0.4297 0.2278 0.2938
0.3449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2325.31379003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.58318437
PAW double counting = 720339.32246343 -719775.74257827
entropy T*S EENTRO = -0.00672776
eigenvalues EBANDS = -656.09305371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 515.95691402 eV
energy without entropy = 515.96364178 energy(sigma->0) = 515.95915661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1034410E+02 (-0.1369483E+02)
number of electron 136.0000028 magnetization -7.2279111
augmentation part -7.8554794 magnetization -4.8938898
Broyden mixing:
rms(total) = 0.26018E+02 rms(broyden)= 0.26018E+02
rms(prec ) = 0.26046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5164
1.8187 1.4550 1.4550 0.9624 0.9624 0.9429 0.9429 0.8790 0.4084 0.4084
0.2874 0.6953 0.6953 0.6093 0.6093 0.5871 0.5871 0.6080 0.6080 0.1440
0.1440 0.2150 0.2150 0.0001 0.0098 0.0098 0.0710 0.0710 0.1399 0.1399
0.4477 0.4477 0.3613 0.3613 0.4242 0.4242 0.5402 0.4718 0.4388 0.4388
0.3051 0.3445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2305.92226241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.65626008
PAW double counting = 968477.55162629 -967923.21401401
entropy T*S EENTRO = -0.02009311
eigenvalues EBANDS = -674.49996598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.61281543 eV
energy without entropy = 505.63290854 energy(sigma->0) = 505.61951313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1898865E+02 (-0.1811532E+02)
number of electron 135.9999699 magnetization -7.2674080
augmentation part -7.8399680 magnetization -3.7778778
Broyden mixing:
rms(total) = 0.28133E+02 rms(broyden)= 0.28133E+02
rms(prec ) = 0.28196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5217
1.8197 1.6256 1.6256 0.5000 1.0072 1.0072 0.8388 0.8388 0.9266 0.9266
0.5568 0.5568 0.7055 0.7055 0.3299 0.3299 0.5816 0.5816 0.6164 0.6164
0.4212 0.4212 0.1426 0.1426 0.2235 0.2235 0.0593 0.0593 0.0001 0.0116
0.0213 0.1486 0.1486 0.0994 0.3805 0.3805 0.4191 0.4191 0.4677 0.4677
0.4701 0.3342 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2300.18183522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.89776214
PAW double counting = 1561275.48592638 -1560720.43758123
entropy T*S EENTRO = 0.01778912
eigenvalues EBANDS = -679.75885854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 524.60146311 eV
energy without entropy = 524.58367399 energy(sigma->0) = 524.59553340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2714081E+01 (-0.4138872E+01)
number of electron 136.0000047 magnetization -6.7256008
augmentation part -7.7372634 magnetization -2.8515105
Broyden mixing:
rms(total) = 0.25076E+02 rms(broyden)= 0.25076E+02
rms(prec ) = 0.25151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
1.8180 1.6406 1.6406 0.3780 0.8734 0.8734 0.9680 0.9680 0.8667 0.8667
0.8176 0.3834 0.3834 0.5723 0.5723 0.6418 0.6418 0.6152 0.5585 0.5585
0.3309 0.3309 0.3994 0.3994 0.4321 0.4321 0.4722 0.4722 0.4698 0.1469
0.1469 0.3191 0.3191 0.3275 0.1505 0.1505 0.1668 0.1668 0.2380 0.0754
0.0359 0.0091 0.0046 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2299.01538900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.09838768
PAW double counting = 1592092.89669500 -1591537.81939229
entropy T*S EENTRO = 0.01145844
eigenvalues EBANDS = -684.46138677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.88738243 eV
energy without entropy = 521.87592399 energy(sigma->0) = 521.88356295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1505522E+02 (-0.1247452E+01)
number of electron 136.0000056 magnetization -5.6574698
augmentation part -7.7617416 magnetization -1.6631263
Broyden mixing:
rms(total) = 0.21957E+02 rms(broyden)= 0.21957E+02
rms(prec ) = 0.22015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4911
1.8552 1.6119 1.1154 1.1154 0.3498 0.7013 0.7013 0.8950 0.8045 0.8045
0.7206 0.7206 0.2983 0.2983 0.1542 0.4153 0.4153 0.4566 0.4566 0.5453
0.5453 0.0895 0.2226 0.2226 0.0005 0.0005 0.0120 0.0840 0.0840 0.0841
0.1182 0.4657 0.4657 0.4838 0.4838 0.3487 0.3487 0.3157 0.4257 0.4066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2301.51982373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.15092517
PAW double counting = 1487432.26740748 -1486877.73412108
entropy T*S EENTRO = -0.02175611
eigenvalues EBANDS = -682.38240762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.83215849 eV
energy without entropy = 506.85391461 energy(sigma->0) = 506.83941053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1851012E+02 (-0.6747338E+01)
number of electron 136.0000406 magnetization -5.5648493
augmentation part -7.5799279 magnetization -1.7479999
Broyden mixing:
rms(total) = 0.22224E+02 rms(broyden)= 0.22223E+02
rms(prec ) = 0.22257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4925
1.8016 1.5986 1.1517 1.1517 0.9454 0.7413 0.7413 0.3291 0.7998 0.7998
0.7322 0.4934 0.4934 0.1223 0.1223 0.2600 0.2600 0.3866 0.3866 0.0073
0.0001 0.1017 0.1017 0.0542 0.0840 0.1948 0.1948 0.1436 0.6322 0.5450
0.5450 0.5502 0.5502 0.4656 0.4656 0.3197 0.3197 0.4644 0.3904 0.3904
0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2303.92865066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.90904012
PAW double counting = 1089870.06082882 -1089316.09914245
entropy T*S EENTRO = -0.01343002
eigenvalues EBANDS = -682.16231422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 488.32203609 eV
energy without entropy = 488.33546610 energy(sigma->0) = 488.32651276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8483667E+01 (-0.2381402E+01)
number of electron 135.9999862 magnetization -5.0320048
augmentation part -7.6062296 magnetization -1.6806935
Broyden mixing:
rms(total) = 0.28235E+02 rms(broyden)= 0.28235E+02
rms(prec ) = 0.28267E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.7879 1.5975 1.2195 1.2195 0.7614 0.7614 0.3628 0.9360 0.8117 0.8117
0.6052 0.6052 0.7208 0.7208 0.2974 0.2974 0.6036 0.6036 0.0811 0.0811
0.3675 0.3675 0.5346 0.5346 0.4753 0.4753 0.2449 0.2449 0.4647 0.4647
0.3090 0.3090 0.3806 0.3806 0.3522 0.0978 0.0978 0.0000 0.0037 0.0866
0.0780 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2320.80988652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.26853044
PAW double counting = 1107481.38631216 -1106927.87151643
entropy T*S EENTRO = -0.03709715
eigenvalues EBANDS = -661.96736347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.80570289 eV
energy without entropy = 496.84280004 energy(sigma->0) = 496.81806861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.1121042E+02 (-0.3302598E+01)
number of electron 135.9999907 magnetization -3.9105264
augmentation part -7.8914241 magnetization -1.8787761
Broyden mixing:
rms(total) = 0.28260E+02 rms(broyden)= 0.28260E+02
rms(prec ) = 0.28278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5165
1.8478 1.6825 1.6825 1.0660 1.0660 0.8403 0.8403 0.6666 0.6666 0.2510
0.5913 0.5913 0.2644 0.2644 0.7438 0.0999 0.0999 0.6237 0.6237 0.6117
0.6117 0.0081 0.0001 0.0945 0.0945 0.2337 0.2337 0.4592 0.4592 0.5321
0.5321 0.0865 0.0954 0.1424 0.4091 0.4091 0.3018 0.3018 0.3001 0.5030
0.4062 0.4062 0.4651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2336.32442716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.32471059
PAW double counting = 1045897.47937958 -1045344.53786836
entropy T*S EENTRO = -0.00310671
eigenvalues EBANDS = -641.64693158
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.01611991 eV
energy without entropy = 508.01922663 energy(sigma->0) = 508.01715548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1079800E+02 (-0.5277116E+01)
number of electron 136.0000206 magnetization -3.5105591
augmentation part -8.6772753 magnetization -3.3249565
Broyden mixing:
rms(total) = 0.31455E+02 rms(broyden)= 0.31455E+02
rms(prec ) = 0.31495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5216
1.8420 1.6623 1.6623 1.0524 1.0524 0.6987 0.6987 0.8712 0.8712 0.2594
0.2594 0.1164 0.3035 0.3035 0.5848 0.5848 0.7150 0.6313 0.6313 0.6106
0.6106 0.5692 0.5692 0.5180 0.5180 0.4135 0.4135 0.0890 0.0890 0.0038
0.0000 0.1675 0.1675 0.0862 0.0862 0.2069 0.2069 0.3347 0.3347 0.3352
0.4188 0.4188 0.5019 0.4817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2353.58232057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.52365092
PAW double counting = 953443.47922350 -952891.18534266
entropy T*S EENTRO = 0.02355754
eigenvalues EBANDS = -623.77112786
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.81412376 eV
energy without entropy = 518.79056622 energy(sigma->0) = 518.80627125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2395477E+01 (-0.2307904E+01)
number of electron 136.0000029 magnetization -4.0286177
augmentation part -8.1963290 magnetization -3.8674076
Broyden mixing:
rms(total) = 0.39722E+02 rms(broyden)= 0.39722E+02
rms(prec ) = 0.39729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
1.8018 1.8018 1.0788 1.0788 0.3903 0.8043 0.8043 0.7516 0.7516 0.3754
0.3754 0.7031 0.7031 0.6450 0.6450 0.7169 0.6842 0.6842 0.0715 0.5587
0.5587 0.4737 0.4737 0.2403 0.2403 0.0000 0.1090 0.1090 0.1648 0.1648
0.3092 0.3092 0.0764 0.0942 0.1560 0.3668 0.3668 0.4855 0.4855 0.4544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2341.35557218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44460411
PAW double counting = 922949.38952941 -922397.17408368
entropy T*S EENTRO = -0.00405196
eigenvalues EBANDS = -633.36635590
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 516.41864632 eV
energy without entropy = 516.42269827 energy(sigma->0) = 516.41999697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1025892E+02 (-0.1374918E+01)
number of electron 136.0000076 magnetization -4.0665451
augmentation part -8.2775718 magnetization -2.7211938
Broyden mixing:
rms(total) = 0.41694E+02 rms(broyden)= 0.41694E+02
rms(prec ) = 0.41709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
1.7672 1.7672 1.2115 0.8659 0.8659 0.9781 0.9781 0.2942 0.4184 0.4184
0.8109 0.7174 0.7174 0.6541 0.6541 0.3286 0.3286 0.0637 0.4930 0.4930
0.0000 0.1030 0.1030 0.1737 0.1737 0.4886 0.4886 0.6416 0.6102 0.5838
0.5838 0.0663 0.0941 0.1179 0.1718 0.2611 0.4182 0.4182 0.3542 0.4543
0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2343.99101479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.68325250
PAW double counting = 816702.46603355 -816150.19939022
entropy T*S EENTRO = -0.00713634
eigenvalues EBANDS = -635.79929665
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.15972778 eV
energy without entropy = 506.16686412 energy(sigma->0) = 506.16210656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.9160250E-01 (-0.2861594E+00)
number of electron 136.0000019 magnetization -3.9476586
augmentation part -8.2343252 magnetization -2.1510213
Broyden mixing:
rms(total) = 0.46911E+02 rms(broyden)= 0.46911E+02
rms(prec ) = 0.46924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5220
1.8178 1.8178 1.1804 0.8718 0.8718 0.3124 0.9782 0.9782 0.8182 0.1724
0.1724 0.4562 0.4562 0.6942 0.6942 0.3394 0.3394 0.6317 0.6317 0.6560
0.6560 0.4841 0.4841 0.0078 0.0001 0.1639 0.1639 0.4973 0.4973 0.5594
0.5594 0.0728 0.0894 0.1036 0.1715 0.1767 0.3282 0.3282 0.4095 0.4095
0.4650 0.4063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2344.70913492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.37532961
PAW double counting = 806682.47419047 -806130.21085689
entropy T*S EENTRO = 0.00081985
eigenvalues EBANDS = -635.30214334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 506.25133028 eV
energy without entropy = 506.25051043 energy(sigma->0) = 506.25105700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.6180984E+00 (-0.1328060E+00)
number of electron 135.9999997 magnetization -4.0167953
augmentation part -8.3743928 magnetization -2.6912441
Broyden mixing:
rms(total) = 0.47939E+02 rms(broyden)= 0.47939E+02
rms(prec ) = 0.47957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5229
1.8105 1.8105 1.1530 0.9609 0.9609 0.9885 0.9885 0.3940 0.8540 0.2146
0.6970 0.6970 0.3783 0.3783 0.4731 0.4731 0.6348 0.6348 0.6611 0.6611
0.4476 0.4476 0.5219 0.5219 0.0589 0.0000 0.1052 0.1052 0.1829 0.1829
0.1431 0.1431 0.0853 0.0853 0.1695 0.5597 0.5387 0.2687 0.4129 0.4129
0.3448 0.4717 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2344.52941533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.20762987
PAW double counting = 801031.88600141 -800479.65829855
entropy T*S EENTRO = 0.02565912
eigenvalues EBANDS = -636.25686967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.63323184 eV
energy without entropy = 505.60757272 energy(sigma->0) = 505.62467880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1891736E+00 (-0.7297432E-01)
number of electron 135.9999998 magnetization -3.6391804
augmentation part -8.2446999 magnetization -2.5219791
Broyden mixing:
rms(total) = 0.48462E+02 rms(broyden)= 0.48462E+02
rms(prec ) = 0.48476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5253
2.0218 1.5984 1.2207 0.9587 0.9587 0.3670 0.3670 0.9919 0.9919 0.8414
0.4810 0.4810 0.3644 0.3644 0.7115 0.7115 0.6195 0.6195 0.7140 0.7140
0.1010 0.4519 0.4519 0.2192 0.2192 0.1173 0.1173 0.0000 0.0504 0.1101
0.1101 0.0939 0.1650 0.2746 0.2746 0.4903 0.4903 0.5578 0.5578 0.3452
0.4361 0.4361 0.4936 0.4536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2343.29263987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.18068147
PAW double counting = 802566.74405514 -802014.47500326
entropy T*S EENTRO = -0.02265197
eigenvalues EBANDS = -636.70280502
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.44405828 eV
energy without entropy = 505.46671025 energy(sigma->0) = 505.45160894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.1716695E+01 (-0.3014591E+01)
number of electron 136.0000113 magnetization -3.0438441
augmentation part -8.3463612 magnetization -3.3463414
Broyden mixing:
rms(total) = 0.47354E+02 rms(broyden)= 0.47354E+02
rms(prec ) = 0.47366E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
1.8964 1.5744 0.3706 0.3706 0.9739 0.9739 1.0366 1.0366 0.7347 0.7347
0.6693 0.6693 0.3157 0.3157 0.4979 0.4979 0.1540 0.1540 0.0206 0.0003
0.2213 0.2213 0.5240 0.5240 0.4006 0.4006 0.6117 0.5479 0.5479 0.2671
0.2671 0.0971 0.1759 0.1759 0.1668 0.5062 0.3808 0.3808 0.4150 0.3935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2338.66603578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.98918092
PAW double counting = 790577.05228183 -790024.74951253
entropy T*S EENTRO = -0.00190818
eigenvalues EBANDS = -640.85867611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.16075304 eV
energy without entropy = 507.16266122 energy(sigma->0) = 507.16138910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4924128E+01 (-0.1076517E+01)
number of electron 136.0000031 magnetization -3.0641402
augmentation part -8.2967395 magnetization -3.5892783
Broyden mixing:
rms(total) = 0.49058E+02 rms(broyden)= 0.49058E+02
rms(prec ) = 0.49069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5053
1.8967 1.5465 0.9906 0.9906 1.0490 1.0490 0.4041 0.3225 0.7008 0.7008
0.3132 0.3132 0.6348 0.6348 0.5600 0.5600 0.6649 0.1582 0.1582 0.4711
0.4711 0.2214 0.2214 0.4344 0.4344 0.0213 0.0003 0.2756 0.2756 0.0873
0.1409 0.1820 0.1820 0.5504 0.5504 0.4869 0.4869 0.4266 0.4266 0.3622
0.3622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.16563094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.66541175
PAW double counting = 825497.21699490 -824944.81212099
entropy T*S EENTRO = 0.00038979
eigenvalues EBANDS = -646.86312464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 512.08488111 eV
energy without entropy = 512.08449132 energy(sigma->0) = 512.08475118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2911115E+01 (-0.5075556E+00)
number of electron 135.9999934 magnetization -3.0293209
augmentation part -8.1918736 magnetization -3.0996076
Broyden mixing:
rms(total) = 0.48964E+02 rms(broyden)= 0.48964E+02
rms(prec ) = 0.48974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5169
1.7733 1.7733 0.4192 0.9879 0.9879 0.3204 0.7394 0.7394 0.4384 0.4384
0.8899 0.8412 0.8412 0.7256 0.7256 0.4328 0.4328 0.1690 0.1690 0.2101
0.2101 0.0112 0.0001 0.6141 0.6141 0.0539 0.1155 0.2175 0.2175 0.2954
0.2954 0.6101 0.6101 0.4746 0.4746 0.5718 0.2754 0.3692 0.3692 0.4519
0.4267 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.47313805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.26033667
PAW double counting = 873572.25191792 -873019.65732664
entropy T*S EENTRO = 0.02980053
eigenvalues EBANDS = -647.09093571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.17376611 eV
energy without entropy = 509.14396558 energy(sigma->0) = 509.16383260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.3514868E+00 (-0.1057965E+00)
number of electron 136.0000007 magnetization -2.9267675
augmentation part -8.1979561 magnetization -2.9736898
Broyden mixing:
rms(total) = 0.48077E+02 rms(broyden)= 0.48077E+02
rms(prec ) = 0.48087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5166
1.7754 1.7754 0.4007 0.9602 0.9602 0.3454 1.0445 0.4731 0.4731 0.7205
0.7205 0.7546 0.7546 0.7836 0.7836 0.1808 0.1808 0.4426 0.4426 0.6261
0.6261 0.0691 0.0181 0.0001 0.1987 0.1987 0.5404 0.5404 0.6034 0.6034
0.3172 0.3172 0.1434 0.1434 0.1307 0.2226 0.3368 0.3368 0.4751 0.4751
0.5187 0.4136 0.3864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2332.65028160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.89215439
PAW double counting = 889299.33097112 -888746.73944496
entropy T*S EENTRO = 0.03026637
eigenvalues EBANDS = -646.63086193
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.82227935 eV
energy without entropy = 508.79201298 energy(sigma->0) = 508.81219056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5090315E+00 (-0.6206639E-01)
number of electron 135.9999978 magnetization -2.9655395
augmentation part -8.2065572 magnetization -2.9745642
Broyden mixing:
rms(total) = 0.48412E+02 rms(broyden)= 0.48412E+02
rms(prec ) = 0.48422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
1.9495 1.3239 1.2080 1.2080 0.9671 0.9671 0.4089 0.3529 0.5134 0.5134
0.6915 0.6915 0.6389 0.6389 0.7369 0.7369 0.2200 0.2200 0.2751 0.2751
0.1009 0.1009 0.0027 0.0011 0.6771 0.6329 0.6329 0.3949 0.3949 0.5306
0.5306 0.0885 0.1280 0.5259 0.4755 0.4755 0.3319 0.3319 0.3748 0.3748
0.2537 0.4086 0.3600 0.3600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2331.68781922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.46297872
PAW double counting = 862604.57848572 -862052.00614516
entropy T*S EENTRO = 0.02965188
eigenvalues EBANDS = -647.49366842
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.33131082 eV
energy without entropy = 509.30165894 energy(sigma->0) = 509.32142686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.6908605E+00 (-0.5401029E-01)
number of electron 136.0000000 magnetization -3.6325303
augmentation part -8.1796526 magnetization -3.6258531
Broyden mixing:
rms(total) = 0.47861E+02 rms(broyden)= 0.47861E+02
rms(prec ) = 0.47870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
1.7485 1.2298 1.2298 0.5243 0.9449 0.9449 0.2458 0.8534 0.6281 0.6281
0.4236 0.4236 0.7673 0.7673 0.6983 0.6983 0.5867 0.5867 0.6108 0.6108
0.3039 0.3039 0.0852 0.0852 0.0217 0.1656 0.1656 0.3592 0.3592 0.5275
0.5275 0.4547 0.4547 0.2734 0.2734 0.1535 0.1583 0.4419 0.3800 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2330.12700485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.77457247
PAW double counting = 860593.70154283 -860041.07567986
entropy T*S EENTRO = 0.02617869
eigenvalues EBANDS = -648.10207775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 510.02217132 eV
energy without entropy = 509.99599263 energy(sigma->0) = 510.01344509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.4846367E+01 (-0.1115504E+01)
number of electron 135.9999963 magnetization -3.9658604
augmentation part -8.1192077 magnetization -4.2332107
Broyden mixing:
rms(total) = 0.46561E+02 rms(broyden)= 0.46560E+02
rms(prec ) = 0.46568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.8483 0.5619 1.2324 1.2324 0.8599 0.8599 0.6373 0.6373 0.2651 0.7998
0.7998 0.4322 0.4322 0.8458 0.6222 0.6222 0.6918 0.6918 0.7122 0.3074
0.3074 0.0909 0.0909 0.1463 0.1463 0.0151 0.5926 0.5926 0.3605 0.3605
0.1638 0.1638 0.2933 0.2933 0.5277 0.5277 0.4407 0.4407 0.2570 0.4215
0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2325.73588448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.45291183
PAW double counting = 878622.61712166 -878069.93714333
entropy T*S EENTRO = 0.00810072
eigenvalues EBANDS = -651.69726318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.17580430 eV
energy without entropy = 505.16770358 energy(sigma->0) = 505.17310406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1562208E-01 (-0.5812454E+00)
number of electron 135.9999848 magnetization -4.1721549
augmentation part -8.0227326 magnetization -4.3791572
Broyden mixing:
rms(total) = 0.44753E+02 rms(broyden)= 0.44753E+02
rms(prec ) = 0.44758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
1.7950 1.2802 1.2802 1.1039 1.1039 0.3449 0.3449 0.5725 0.5725 0.8621
0.6982 0.6982 0.3936 0.3936 0.5604 0.5604 0.6985 0.6985 0.5934 0.5934
0.6651 0.6651 0.1790 0.1790 0.3008 0.3008 0.0989 0.0989 0.0117 0.5566
0.5566 0.3586 0.3586 0.1578 0.1578 0.5485 0.4812 0.4812 0.3901 0.2438
0.2438 0.2777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2326.54599267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.79108432
PAW double counting = 874313.23212859 -873760.58152266
entropy T*S EENTRO = 0.00682856
eigenvalues EBANDS = -650.53396001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.16018222 eV
energy without entropy = 505.15335366 energy(sigma->0) = 505.15790603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1861070E+01 (-0.1471528E+01)
number of electron 135.9999757 magnetization -3.7393786
augmentation part -7.8303540 magnetization -3.1070217
Broyden mixing:
rms(total) = 0.40799E+02 rms(broyden)= 0.40799E+02
rms(prec ) = 0.40805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
1.8877 1.0467 1.0467 1.2437 1.2437 1.1134 1.1134 0.3351 0.3351 0.6149
0.6149 0.4257 0.4257 0.8443 0.7051 0.7051 0.5749 0.5749 0.5915 0.5915
0.1447 0.1447 0.0969 0.0969 0.0207 0.3036 0.3036 0.6274 0.6274 0.6372
0.3236 0.3236 0.3920 0.3920 0.5279 0.5279 0.4683 0.4683 0.1418 0.1979
0.3146 0.2789 0.2789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2329.49192909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.66638842
PAW double counting = 821321.27757652 -820768.61161046
entropy T*S EENTRO = 0.00990689
eigenvalues EBANDS = -646.87008762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 507.02125254 eV
energy without entropy = 507.01134565 energy(sigma->0) = 507.01795025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1153000E+02 (-0.2149154E+01)
number of electron 135.9999935 magnetization -3.7367865
augmentation part -7.8219530 magnetization -3.5568913
Broyden mixing:
rms(total) = 0.38966E+02 rms(broyden)= 0.38966E+02
rms(prec ) = 0.38973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
1.9141 1.4182 1.1843 1.1843 1.0282 1.0282 1.0656 0.3274 0.3274 0.8348
0.6562 0.6562 0.1667 0.1667 0.5101 0.5101 0.3705 0.3705 0.5513 0.5513
0.6894 0.6894 0.1144 0.1144 0.0005 0.2390 0.2390 0.6148 0.6148 0.6268
0.3458 0.3458 0.5126 0.5126 0.5556 0.5556 0.4757 0.4757 0.1206 0.2588
0.2588 0.3656 0.2041 0.2816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2336.29780368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33853326
PAW double counting = 686864.94397631 -686312.73249353
entropy T*S EENTRO = 0.02932781
eigenvalues EBANDS = -637.42701011
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 518.55124828 eV
energy without entropy = 518.52192046 energy(sigma->0) = 518.54147234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.1236875E+01 (-0.5943008E+00)
number of electron 136.0000019 magnetization -3.6047896
augmentation part -7.8364544 magnetization -3.3785097
Broyden mixing:
rms(total) = 0.34688E+02 rms(broyden)= 0.34688E+02
rms(prec ) = 0.34696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.9168 1.4978 0.7283 1.0246 1.0246 1.1247 0.9818 0.5485 0.5485 0.8357
0.8357 0.1913 0.1743 0.1743 0.5273 0.5273 0.6703 0.6703 0.6525 0.6525
0.4975 0.4975 0.0943 0.0943 0.5077 0.5077 0.0239 0.0638 0.2247 0.2247
0.1220 0.5491 0.2687 0.2687 0.4327 0.4327 0.4874 0.4346 0.2423 0.3341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2339.33912100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.44565308
PAW double counting = 666961.93460613 -666409.88852679
entropy T*S EENTRO = 0.02288929
eigenvalues EBANDS = -634.86985626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.78812301 eV
energy without entropy = 519.76523372 energy(sigma->0) = 519.78049325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.2009834E+01 (-0.6344846E+00)
number of electron 136.0000061 magnetization -3.7892730
augmentation part -7.8640638 magnetization -3.6504728
Broyden mixing:
rms(total) = 0.36249E+02 rms(broyden)= 0.36249E+02
rms(prec ) = 0.36256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5503
1.9166 1.5727 0.6691 1.0955 1.0955 1.1553 0.5500 0.5500 0.9392 0.9392
0.1842 0.7375 0.7375 0.1705 0.1705 0.5156 0.5156 0.0943 0.0943 0.7687
0.5247 0.5247 0.0070 0.0307 0.1098 0.2340 0.2340 0.5545 0.5545 0.6799
0.6162 0.6162 0.2675 0.2675 0.2564 0.4059 0.4059 0.4977 0.4977 0.4023
0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2343.01059254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.23703258
PAW double counting = 646842.08517089 -646290.16773628
entropy T*S EENTRO = -0.00032914
eigenvalues EBANDS = -630.24530840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.79795669 eV
energy without entropy = 521.79828583 energy(sigma->0) = 521.79806641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.5514670E+01 (-0.1609589E+01)
number of electron 135.9999984 magnetization -3.8201075
augmentation part -7.9353343 magnetization -3.0998280
Broyden mixing:
rms(total) = 0.37822E+02 rms(broyden)= 0.37822E+02
rms(prec ) = 0.37829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5584
1.9610 1.7281 1.1283 1.1283 1.1588 1.1588 0.5457 0.5457 0.1859 0.1859
0.3487 0.3487 0.7607 0.7607 0.7833 0.7833 0.1190 0.1190 0.4732 0.4732
0.5666 0.5666 0.5925 0.5925 0.0142 0.6844 0.6294 0.6294 0.0620 0.1603
0.1603 0.3333 0.3333 0.5545 0.2693 0.2693 0.2717 0.4795 0.3707 0.3707
0.4225 0.4225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2349.60649749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.69262766
PAW double counting = 554670.02901691 -554118.55433725
entropy T*S EENTRO = 0.00634134
eigenvalues EBANDS = -624.24305376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.31262683 eV
energy without entropy = 527.30628548 energy(sigma->0) = 527.31051304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.6742401E+00 (-0.2396905E+00)
number of electron 136.0000011 magnetization -3.8081042
augmentation part -7.9654412 magnetization -3.1748241
Broyden mixing:
rms(total) = 0.37576E+02 rms(broyden)= 0.37576E+02
rms(prec ) = 0.37584E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5512
1.9277 1.6782 1.1270 1.1270 1.1424 1.1424 0.2956 0.5518 0.5518 0.8462
0.8462 0.1834 0.2555 0.2555 0.7828 0.7828 0.4948 0.4948 0.6667 0.6667
0.5060 0.5060 0.2938 0.2938 0.6751 0.6225 0.6225 0.0046 0.0166 0.0869
0.0869 0.1005 0.1737 0.2624 0.2624 0.2969 0.2969 0.5548 0.4641 0.4641
0.4876 0.4026 0.4026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2351.41064241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.75933183
PAW double counting = 540349.53446499 -539798.11509789
entropy T*S EENTRO = 0.00752727
eigenvalues EBANDS = -622.64383795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 527.98686690 eV
energy without entropy = 527.97933963 energy(sigma->0) = 527.98435781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.9652824E-01 (-0.1999952E-01)
number of electron 136.0000023 magnetization -3.9655155
augmentation part -7.9696144 magnetization -3.3256707
Broyden mixing:
rms(total) = 0.37304E+02 rms(broyden)= 0.37304E+02
rms(prec ) = 0.37311E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
1.9287 1.6206 1.1815 1.1815 1.1621 1.1621 0.5488 0.5488 0.8502 0.8502
0.2419 0.7720 0.7720 0.6920 0.6920 0.3126 0.3126 0.1712 0.4952 0.4952
0.5069 0.5069 0.6521 0.6521 0.2968 0.2968 0.0841 0.0841 0.6105 0.0042
0.5487 0.0477 0.1225 0.1225 0.4662 0.4662 0.2820 0.2820 0.4344 0.4344
0.4148 0.2621 0.2621 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2351.36978544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.66858005
PAW double counting = 542452.11508315 -541900.69859749
entropy T*S EENTRO = 0.00738355
eigenvalues EBANDS = -622.67589331
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 528.08339514 eV
energy without entropy = 528.07601159 energy(sigma->0) = 528.08093396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.3163876E+01 (-0.1843916E+00)
number of electron 136.0000010 magnetization -3.4243915
augmentation part -8.1035603 magnetization -2.4128489
Broyden mixing:
rms(total) = 0.37382E+02 rms(broyden)= 0.37382E+02
rms(prec ) = 0.37388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5243
1.5233 1.5233 1.3253 1.0034 1.0034 0.7202 0.7202 0.6587 0.6587 0.7591
0.7591 0.7325 0.7325 0.6486 0.6486 0.3804 0.3804 0.1588 0.1265 0.1265
0.6233 0.6233 0.2967 0.2967 0.4708 0.4708 0.1194 0.1194 0.0063 0.0401
0.4733 0.4436 0.4436 0.3698 0.3698 0.3018 0.3018 0.1102 0.2993 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2354.09683621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.31243637
PAW double counting = 535082.84853535 -534531.41251788
entropy T*S EENTRO = -0.00755645
eigenvalues EBANDS = -619.14570250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.24727067 eV
energy without entropy = 531.25482712 energy(sigma->0) = 531.24978949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8114163E+01 (-0.1227534E+02)
number of electron 136.0000312 magnetization -3.0783583
augmentation part -8.0992525 magnetization -3.6505440
Broyden mixing:
rms(total) = 0.35018E+02 rms(broyden)= 0.35018E+02
rms(prec ) = 0.35026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
1.5998 1.3743 1.3743 0.8213 0.8213 1.0230 1.0230 0.9146 0.6858 0.6858
0.3963 0.3963 0.1807 0.1624 0.1624 0.7273 0.7273 0.6691 0.6691 0.5194
0.5194 0.6650 0.2934 0.2934 0.1293 0.1293 0.0013 0.0371 0.5054 0.5054
0.5225 0.5225 0.1255 0.3015 0.3015 0.2328 0.2328 0.4734 0.3776 0.3776
0.4003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2321.24056913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.38336478
PAW double counting = 721107.12046509 -720554.55553475
entropy T*S EENTRO = -0.01027218
eigenvalues EBANDS = -650.17140111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.13310786 eV
energy without entropy = 523.14338004 energy(sigma->0) = 523.13653192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1101509E+02 (-0.4773615E+01)
number of electron 136.0000362 magnetization -2.5453296
augmentation part -7.9041386 magnetization -3.1073966
Broyden mixing:
rms(total) = 0.40697E+02 rms(broyden)= 0.40697E+02
rms(prec ) = 0.40705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
1.6366 1.4078 1.4078 0.9151 0.9151 1.1890 0.8970 0.8970 0.6402 0.6402
0.9092 0.1836 0.4067 0.4067 0.6460 0.6460 0.7891 0.1309 0.1309 0.2884
0.2884 0.1361 0.1361 0.0176 0.0033 0.6841 0.6841 0.1116 0.4478 0.4478
0.5878 0.5502 0.5502 0.1809 0.2854 0.2854 0.4876 0.4100 0.4100 0.3719
0.3719 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2312.51276488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.16035331
PAW double counting = 753818.70990574 -753265.39150210
entropy T*S EENTRO = 0.01065580
eigenvalues EBANDS = -654.88152707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.14819891 eV
energy without entropy = 534.13754312 energy(sigma->0) = 534.14464698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2970380E+02 (-0.9745087E+02)
number of electron 135.9999914 magnetization -2.5182512
augmentation part -8.2925598 magnetization -4.1076749
Broyden mixing:
rms(total) = 0.41735E+02 rms(broyden)= 0.41735E+02
rms(prec ) = 0.41740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
1.6303 1.4557 1.4557 1.1182 0.8485 0.8485 0.9083 0.9083 0.6756 0.6756
0.8958 0.7868 0.6770 0.6770 0.1971 0.4036 0.4036 0.6772 0.6772 0.0769
0.1195 0.1195 0.2731 0.2731 0.0129 0.0129 0.1234 0.1234 0.4290 0.4290
0.1140 0.5816 0.5435 0.5435 0.5197 0.2912 0.2912 0.2477 0.4135 0.4135
0.4162 0.3727 0.3727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2304.15842183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.39042349
PAW double counting = 740128.77476777 -739574.19075589
entropy T*S EENTRO = 0.00847607
eigenvalues EBANDS = -648.56542480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 563.85200257 eV
energy without entropy = 563.84352650 energy(sigma->0) = 563.84917721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1229710E+02 (-0.2015247E+01)
number of electron 136.0000037 magnetization -2.3027192
augmentation part -7.7998654 magnetization -2.1484692
Broyden mixing:
rms(total) = 0.42184E+02 rms(broyden)= 0.42184E+02
rms(prec ) = 0.42193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.6098 1.5174 1.5174 1.1831 1.0540 1.0540 0.7755 0.7755 0.9609 0.6543
0.6543 0.7581 0.7581 0.7794 0.2147 0.4072 0.4072 0.4804 0.4804 0.6469
0.6469 0.3025 0.3025 0.1310 0.1310 0.0229 0.1318 0.1318 0.0039 0.0230
0.6264 0.1166 0.1166 0.2986 0.2986 0.2121 0.5517 0.5186 0.5186 0.4353
0.4353 0.3674 0.3674 0.3980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2303.77831072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.74663929
PAW double counting = 743246.90751879 -742693.34784623
entropy T*S EENTRO = -0.00437348
eigenvalues EBANDS = -660.84923572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 551.55489809 eV
energy without entropy = 551.55927157 energy(sigma->0) = 551.55635591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.5371616E+01 (-0.4058187E+00)
number of electron 136.0000073 magnetization -1.4078176
augmentation part -7.7668495 magnetization -1.4138666
Broyden mixing:
rms(total) = 0.42077E+02 rms(broyden)= 0.42077E+02
rms(prec ) = 0.42087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.5245 1.4767 1.4767 1.2842 0.9975 0.9975 0.8225 0.8225 0.2778 0.4393
0.4393 0.5984 0.5984 0.7484 0.7484 0.6323 0.6323 0.6392 0.3754 0.3754
0.1469 0.1469 0.5579 0.5579 0.2073 0.2073 0.0324 0.0144 0.0161 0.0738
0.1407 0.1407 0.5303 0.3355 0.3355 0.3753 0.3753 0.4190 0.2461 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2303.13517821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.46299969
PAW double counting = 747103.13574462 -746549.52180905
entropy T*S EENTRO = -0.00835919
eigenvalues EBANDS = -660.45466916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 556.92651406 eV
energy without entropy = 556.93487325 energy(sigma->0) = 556.92930045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.8119521E+02 (-0.5488890E+02)
number of electron 136.0000322 magnetization -1.4185020
augmentation part -7.3918481 magnetization 0.9062685
Broyden mixing:
rms(total) = 0.46470E+02 rms(broyden)= 0.46469E+02
rms(prec ) = 0.46501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5138
1.5242 1.4809 1.4809 1.2967 0.9920 0.9920 0.8231 0.8231 0.2741 0.5994
0.5994 0.7485 0.7485 0.4391 0.4391 0.6353 0.6353 0.6383 0.3761 0.3761
0.5565 0.5565 0.5302 0.1514 0.1514 0.4189 0.3760 0.3760 0.3327 0.3327
0.1999 0.1999 0.2893 0.2325 0.1452 0.1452 0.0376 0.0160 0.0021 0.0201
0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.48250746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -205.14143649
PAW double counting = 673099.40624097 -672545.73051485
entropy T*S EENTRO = -0.03293539
eigenvalues EBANDS = -772.66132895
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.73130257 eV
energy without entropy = 475.76423795 energy(sigma->0) = 475.74228103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4201518E+03 (-0.8972265E+05)
number of electron 136.0000034 magnetization -1.4221617
augmentation part -8.4020251 magnetization -0.8783101
Broyden mixing:
rms(total) = 0.54563E+02 rms(broyden)= 0.54555E+02
rms(prec ) = 0.54568E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
1.5261 1.4805 1.4805 1.2970 0.9920 0.9920 0.8241 0.8241 0.2755 0.6004
0.6004 0.4387 0.4387 0.7481 0.7481 0.6355 0.6355 0.6399 0.3744 0.3744
0.5572 0.5572 0.5277 0.1510 0.1510 0.4189 0.3754 0.3754 0.3331 0.3331
0.1994 0.1994 0.2893 0.2316 0.1467 0.1467 0.0376 0.0176 0.0040 0.0040
0.0195 0.0740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -583.71400296
-Hartree energ DENC = -2296.17562755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.76143281
PAW double counting = 676079.94144754 -675411.97487295
entropy T*S EENTRO = -0.01905649
eigenvalues EBANDS = -1308.80472052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.57952195 eV
energy without entropy = 55.59857844 energy(sigma->0) = 55.58587411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
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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 = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------