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 2024.09.03 05:01:48
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 0.908 0.059 0.159- 23 2.59
2 0.520 0.675 0.928-
3 0.432 0.953 0.033-
4 0.847 0.962 0.934- 9 0.46 35 0.51
5 0.747 0.500 0.224- 7 1.75
6 0.185 0.541 0.706- 12 2.33
7 0.861 0.446 0.324- 5 1.75
8 0.739 0.164 0.439- 27 1.04 23 1.86 22 2.42 29 2.53
9 0.825 0.948 0.903- 4 0.46 35 0.88 26 2.54
10 0.969 0.072 0.617- 27 2.36
11 0.347 0.731 0.448- 16 2.32 15 2.45
12 0.983 0.626 0.661- 6 2.33 20 2.43
13 0.951 0.280 0.814-
14 0.402 0.342 0.438- 34 1.46
15 0.587 0.808 0.397- 11 2.45
16 0.240 0.840 0.412- 11 2.32
17 0.479 0.870 0.700- 26 2.58
18 0.606 0.365 0.106- 30 2.35
19 0.262 0.131 0.191-
20 0.085 0.658 0.865- 12 2.43
21 0.830 0.821 0.011- 32 1.92
22 0.910 0.261 0.506- 29 0.46 28 1.68 33 2.17 27 2.23 8 2.42
23 0.706 0.144 0.273- 8 1.86 1 2.59
24 0.444 0.288 0.669-
25 0.247 0.531 0.172- 31 2.07
26 0.720 0.962 0.682- 9 2.54 17 2.58
27 0.795 0.157 0.525- 8 1.04 22 2.23 10 2.36 29 2.47
28 0.808 0.314 0.409- 33 0.65 29 1.28 22 1.68
29 0.871 0.278 0.496- 22 0.46 28 1.28 33 1.73 27 2.47 8 2.53
30 0.855 0.296 0.114- 18 2.35
31 0.372 0.546 0.005- 25 2.07
32 0.058 0.815 0.939- 21 1.92
33 0.742 0.334 0.415- 28 0.65 29 1.73 22 2.17
34 0.467 0.402 0.502- 14 1.46
35 0.910 0.967 0.946- 4 0.51 9 0.88
-----------------------------------------------------------------------------
| |
| 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)
0.907854190 0.059119930 0.159442400
0.519953230 0.674962860 0.928247830
0.432013010 0.952604710 0.032837910
0.847212950 0.961770440 0.934358810
0.746733420 0.499514280 0.223934680
0.184653390 0.541005210 0.705850270
0.860692180 0.445960900 0.324298560
0.738806080 0.164200210 0.439066500
0.825345360 0.948326200 0.902685830
0.968780100 0.071697840 0.616940680
0.346844590 0.731051200 0.448151020
0.983481170 0.626085380 0.660934790
0.951034470 0.279731590 0.814141670
0.401774290 0.342129100 0.437870710
0.587260210 0.808102630 0.396903360
0.240166230 0.839798490 0.412434670
0.479142540 0.870277000 0.699522560
0.605916580 0.365098120 0.105907510
0.261522250 0.131135950 0.191269020
0.085390840 0.658329360 0.865407010
0.829678120 0.821322690 0.011220560
0.909832320 0.260538120 0.506117380
0.706329600 0.143994050 0.273283550
0.443807190 0.288051830 0.669245350
0.246582830 0.531088790 0.172304760
0.719789440 0.961631140 0.682313670
0.795449000 0.156804950 0.524773120
0.807622270 0.313637640 0.409055300
0.871176310 0.277704290 0.496254050
0.854588450 0.295683840 0.114023700
0.372380780 0.545840440 0.005477030
0.057904090 0.814748960 0.938843080
0.742008280 0.334094850 0.415108480
0.466857170 0.402322160 0.501976570
0.909592510 0.967297640 0.946151910
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)
0.90785419 0.05911993 0.15944240
0.51995323 0.67496286 0.92824783
0.43201301 0.95260471 0.03283791
0.84721295 0.96177044 0.93435881
0.74673342 0.49951428 0.22393468
0.18465339 0.54100521 0.70585027
0.86069218 0.44596090 0.32429856
0.73880608 0.16420021 0.43906650
0.82534536 0.94832620 0.90268583
0.96878010 0.07169784 0.61694068
0.34684459 0.73105120 0.44815102
0.98348117 0.62608538 0.66093479
0.95103447 0.27973159 0.81414167
0.40177429 0.34212910 0.43787071
0.58726021 0.80810263 0.39690336
0.24016623 0.83979849 0.41243467
0.47914254 0.87027700 0.69952256
0.60591658 0.36509812 0.10590751
0.26152225 0.13113595 0.19126902
0.08539084 0.65832936 0.86540701
0.82967812 0.82132269 0.01122056
0.90983232 0.26053812 0.50611738
0.70632960 0.14399405 0.27328355
0.44380719 0.28805183 0.66924535
0.24658283 0.53108879 0.17230476
0.71978944 0.96163114 0.68231367
0.79544900 0.15680495 0.52477312
0.80762227 0.31363764 0.40905530
0.87117631 0.27770429 0.49625405
0.85458845 0.29568384 0.11402370
0.37238078 0.54584044 0.00547703
0.05790409 0.81474896 0.93884308
0.74200828 0.33409485 0.41510848
0.46685717 0.40232216 0.50197657
0.90959251 0.96729764 0.94615191
position of ions in cartesian coordinates (Angst):
6.95697744 1.16248110 1.72791874
3.98445360 13.27186221 10.05966308
3.31055890 18.73116167 0.35587297
6.49227756 18.91138834 10.12588936
5.72229287 9.82199924 2.42683835
1.41501739 10.63783954 7.64948290
6.59557024 8.76897377 3.51450781
5.66154487 3.22868515 4.75827782
6.32470403 18.64703290 9.78264104
7.42385878 1.40980180 6.68594655
2.65790478 14.37473285 4.85672912
7.53651455 12.31077944 7.16272216
7.28787225 5.50039023 8.82306495
3.07883656 6.72731871 4.74531873
4.50023372 15.88980282 4.30134491
1.84041784 16.51304169 4.46966175
3.67171720 17.11234368 7.58090786
4.64319934 7.17896084 1.14774722
2.00407115 2.57853930 2.07283210
0.65435855 12.94479604 9.37864077
6.35790640 16.14975019 0.12160013
6.97213605 5.12298711 5.48492564
5.41267436 2.83136940 2.96164489
3.40093888 5.66399194 7.25278586
1.88958888 10.44285199 1.86731148
5.51581846 18.90864927 7.39441064
6.09560523 3.08327141 5.68710274
6.18889022 6.16708828 4.43303864
6.67591118 5.46052722 5.37803417
6.54879675 5.81406091 1.23570448
2.85359116 10.73291516 0.05935600
0.44372483 16.02049028 10.17448656
5.68608365 6.56934045 4.49863853
3.57757318 7.91090086 5.44005060
6.97029836 19.02007023 10.25369425
--------------------------------------------------------------------------------------------------------
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 186672. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3167. 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 1356
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) : 0.1551445E+04 (-0.3859372E+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 = -51.85291895
-Hartree energ DENC = -2222.90343565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.23247951
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00978574
eigenvalues EBANDS = -217.83223736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1551.44510457 eV
energy without entropy = 1551.43531883 energy(sigma->0) = 1551.44184266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.7244935E+03 (-0.6955969E+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 = -51.85291895
-Hartree energ DENC = -2222.90343565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.23247951
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00845226
eigenvalues EBANDS = -942.30753580
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 826.95156814 eV
energy without entropy = 826.96002039 energy(sigma->0) = 826.95438555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1932705E+03 (-0.1866507E+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 = -51.85291895
-Hartree energ DENC = -2222.90343565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.23247951
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.03622365
eigenvalues EBANDS = -1135.55023004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 633.68110250 eV
energy without entropy = 633.71732615 energy(sigma->0) = 633.69317705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2696594E+02 (-0.2637511E+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 = -51.85291895
-Hartree energ DENC = -2222.90343565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.23247951
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00103450
eigenvalues EBANDS = -1162.55135643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.71516527 eV
energy without entropy = 606.71619977 energy(sigma->0) = 606.71551010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1171095E+01 (-0.1162016E+01)
number of electron 136.0000032 magnetization 0.0935850
augmentation part -8.0949450 magnetization 0.0762010
Broyden mixing:
rms(total) = 0.26127E+03 rms(broyden)= 0.26127E+03
rms(prec ) = 0.26131E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2222.90343565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -297.23247951
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.00244542
eigenvalues EBANDS = -1163.72593173
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.54406988 eV
energy without entropy = 605.54162446 energy(sigma->0) = 605.54325474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) : 0.6515385E+02 (-0.1606549E+03)
number of electron 136.0000035 magnetization 0.0541548
augmentation part -6.8484777 magnetization 0.2551793
Broyden mixing:
rms(total) = 0.43494E+02 rms(broyden)= 0.43494E+02
rms(prec ) = 0.43723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2667.40851997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.69136958
PAW double counting = 5890037.52196657 -5889485.36665783
entropy T*S EENTRO = 0.01393576
eigenvalues EBANDS = -658.60630582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 670.69791788 eV
energy without entropy = 670.68398212 energy(sigma->0) = 670.69327263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1908562E+02 (-0.7527077E+02)
number of electron 136.0000031 magnetization 0.0637150
augmentation part -7.3965325 magnetization -0.1119642
Broyden mixing:
rms(total) = 0.66979E+02 rms(broyden)= 0.66979E+02
rms(prec ) = 0.67242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
1.7494 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2413.00750888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -285.33728287
PAW double counting = 5287767.40818127 -5287215.03096061
entropy T*S EENTRO = 0.00678350
eigenvalues EBANDS = -892.49054206
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 689.78353909 eV
energy without entropy = 689.77675559 energy(sigma->0) = 689.78127793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) :-0.7629774E+02 (-0.2461978E+03)
number of electron 136.0000030 magnetization 0.0401321
augmentation part -6.8102709 magnetization 0.3405432
Broyden mixing:
rms(total) = 0.30484E+02 rms(broyden)= 0.30484E+02
rms(prec ) = 0.31337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8711
1.4041 0.6080 0.6014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2616.69261692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.65092030
PAW double counting = 8552486.94278801 -8551937.71630867
entropy T*S EENTRO = 0.00416330
eigenvalues EBANDS = -766.63617527
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.48579889 eV
energy without entropy = 613.48163560 energy(sigma->0) = 613.48441113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1514012E+03 (-0.6766686E+02)
number of electron 136.0000034 magnetization 0.0416014
augmentation part -7.3022232 magnetization 0.1463653
Broyden mixing:
rms(total) = 0.22028E+02 rms(broyden)= 0.22028E+02
rms(prec ) = 0.22072E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
1.3919 0.6148 0.5877 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2480.30376409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.71403251
PAW double counting = 7645940.26475112 -7645390.22091275
entropy T*S EENTRO = 0.03887199
eigenvalues EBANDS = -750.41282377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.88695875 eV
energy without entropy = 764.84808676 energy(sigma->0) = 764.87400142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2335069E+02 (-0.2063558E+02)
number of electron 136.0000035 magnetization 0.0322415
augmentation part -7.7627229 magnetization 0.0494970
Broyden mixing:
rms(total) = 0.40862E+02 rms(broyden)= 0.40862E+02
rms(prec ) = 0.40892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5721
1.1295 0.8116 0.4604 0.2294 0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2479.68387812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.80450218
PAW double counting = 7612437.86431361 -7611887.76090430
entropy T*S EENTRO = 0.01631246
eigenvalues EBANDS = -774.32994472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.53626549 eV
energy without entropy = 741.51995304 energy(sigma->0) = 741.53082801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.6321426E+01 (-0.2728424E+01)
number of electron 136.0000035 magnetization 0.0091100
augmentation part -7.8469029 magnetization 0.1797435
Broyden mixing:
rms(total) = 0.59186E+02 rms(broyden)= 0.59186E+02
rms(prec ) = 0.59219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
0.6008 0.6008 0.9257 0.9257 0.4954 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2458.03973004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.84177905
PAW double counting = 6419150.11191953 -6418598.95330476
entropy T*S EENTRO = -0.02710776
eigenvalues EBANDS = -802.27002716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.21483950 eV
energy without entropy = 735.24194726 energy(sigma->0) = 735.22387542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3332161E+01 (-0.8554711E+00)
number of electron 136.0000035 magnetization 0.0302067
augmentation part -7.8938767 magnetization 0.2494281
Broyden mixing:
rms(total) = 0.72519E+02 rms(broyden)= 0.72519E+02
rms(prec ) = 0.72545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5689
0.8761 0.8761 0.5668 0.5668 0.5066 0.3759 0.2141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2445.06711263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.29640423
PAW double counting = 5853473.00490041 -5852921.39869064
entropy T*S EENTRO = -0.01530215
eigenvalues EBANDS = -818.57958122
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 731.88267829 eV
energy without entropy = 731.89798044 energy(sigma->0) = 731.88777901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.3447884E+01 (-0.6379302E+00)
number of electron 136.0000035 magnetization 0.1635899
augmentation part -7.8490537 magnetization 0.2787389
Broyden mixing:
rms(total) = 0.70212E+02 rms(broyden)= 0.70212E+02
rms(prec ) = 0.70232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
1.3452 0.9032 0.9032 0.8109 0.6166 0.6166 0.2545 0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2453.49616393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.21568604
PAW double counting = 6001589.55569916 -6001038.08145506
entropy T*S EENTRO = 0.00644358
eigenvalues EBANDS = -806.67314404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.33056241 eV
energy without entropy = 735.32411883 energy(sigma->0) = 735.32841455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6258794E+01 (-0.4110594E+01)
number of electron 136.0000035 magnetization -0.0528419
augmentation part -7.6582456 magnetization -0.0663159
Broyden mixing:
rms(total) = 0.60518E+02 rms(broyden)= 0.60518E+02
rms(prec ) = 0.60555E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
1.3117 1.3117 0.9605 0.7492 0.7492 0.5673 0.5673 0.3593 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2481.18178056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.22116983
PAW double counting = 6833457.07700881 -6832906.23415032
entropy T*S EENTRO = -0.00399923
eigenvalues EBANDS = -773.08142071
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 741.58935691 eV
energy without entropy = 741.59335614 energy(sigma->0) = 741.59068998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.3952360E+02 (-0.6375880E+01)
number of electron 136.0000034 magnetization -0.2339527
augmentation part -7.8235677 magnetization -0.2454493
Broyden mixing:
rms(total) = 0.86427E+02 rms(broyden)= 0.86427E+02
rms(prec ) = 0.86570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7815
1.5760 1.5760 0.9663 0.8649 0.8649 0.5485 0.5485 0.3225 0.3225 0.2243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2431.04408628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.24653879
PAW double counting = 5022393.33828218 -5021841.31169151
entropy T*S EENTRO = 0.00158259
eigenvalues EBANDS = -862.90665686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 702.06576007 eV
energy without entropy = 702.06417748 energy(sigma->0) = 702.06523254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1058411E+02 (-0.8896333E+01)
number of electron 136.0000036 magnetization -0.2191849
augmentation part -8.0260750 magnetization -0.2281114
Broyden mixing:
rms(total) = 0.11456E+03 rms(broyden)= 0.11456E+03
rms(prec ) = 0.11464E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
1.6060 1.6060 0.9934 0.8831 0.8831 0.5390 0.5390 0.3309 0.2504 0.2421
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2399.51869673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.37107078
PAW double counting = 3908632.52671300 -3908079.83958843
entropy T*S EENTRO = -0.01684056
eigenvalues EBANDS = -905.53373202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.48165324 eV
energy without entropy = 691.49849380 energy(sigma->0) = 691.48726676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3234150E+01 (-0.9210006E+00)
number of electron 136.0000036 magnetization -0.3763929
augmentation part -7.9888300 magnetization -0.3465056
Broyden mixing:
rms(total) = 0.11463E+03 rms(broyden)= 0.11463E+03
rms(prec ) = 0.11471E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7392
1.6433 1.6433 1.0188 0.7696 0.7696 0.5186 0.5186 0.5506 0.5506 0.3407
0.3125 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2406.27588442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.28689734
PAW double counting = 4049464.61105237 -4048912.04472116
entropy T*S EENTRO = 0.07103212
eigenvalues EBANDS = -895.59364695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 694.71580335 eV
energy without entropy = 694.64477124 energy(sigma->0) = 694.69212598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.3415205E+02 (-0.5536081E+01)
number of electron 136.0000033 magnetization -0.3790823
augmentation part -8.1355309 magnetization -0.9148737
Broyden mixing:
rms(total) = 0.13362E+03 rms(broyden)= 0.13362E+03
rms(prec ) = 0.13376E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6862
1.6463 1.6463 1.0069 0.7648 0.7648 0.5184 0.5184 0.5555 0.5555 0.3359
0.3211 0.2351 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2383.91830949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.46978054
PAW double counting = 3431522.69752502 -3430969.49016886
entropy T*S EENTRO = 0.00944148
eigenvalues EBANDS = -953.49982233
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 660.56375403 eV
energy without entropy = 660.55431255 energy(sigma->0) = 660.56060687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2101333E+01 (-0.5994639E+00)
number of electron 136.0000032 magnetization -0.4632198
augmentation part -8.1724587 magnetization -1.0172958
Broyden mixing:
rms(total) = 0.13596E+03 rms(broyden)= 0.13596E+03
rms(prec ) = 0.13610E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
1.6282 1.6282 1.0819 0.7885 0.7885 0.6412 0.6412 0.5185 0.5185 0.3880
0.2361 0.2822 0.1324 0.1324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2383.50993111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.44289521
PAW double counting = 3413848.38769299 -3413295.16810911
entropy T*S EENTRO = 0.02647034
eigenvalues EBANDS = -956.06567558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.46242107 eV
energy without entropy = 658.43595072 energy(sigma->0) = 658.45359762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1251510E+02 (-0.1286259E+01)
number of electron 136.0000032 magnetization -0.4674238
augmentation part -8.2391296 magnetization -0.9270349
Broyden mixing:
rms(total) = 0.14624E+03 rms(broyden)= 0.14624E+03
rms(prec ) = 0.14638E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6504
1.5874 1.5874 1.0026 0.7896 0.7896 0.6845 0.6845 0.5274 0.5274 0.3829
0.3001 0.2346 0.2691 0.2691 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2376.42101208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.54075633
PAW double counting = 2945660.91621706 -2945107.22712261
entropy T*S EENTRO = -0.03124628
eigenvalues EBANDS = -977.98362700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.94732150 eV
energy without entropy = 645.97856779 energy(sigma->0) = 645.95773693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.6353901E+01 (-0.2911030E+01)
number of electron 136.0000034 magnetization -0.4783003
augmentation part -8.3101556 magnetization -0.8549175
Broyden mixing:
rms(total) = 0.14994E+03 rms(broyden)= 0.14994E+03
rms(prec ) = 0.15006E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
1.5589 1.5589 0.9991 0.8009 0.8009 0.7140 0.7140 0.5249 0.5249 0.3261
0.3261 0.3935 0.2958 0.2362 0.1425 0.1425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2365.27389128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.48484839
PAW double counting = 2888506.18311768 -2887952.38479710
entropy T*S EENTRO = -0.04593015
eigenvalues EBANDS = -984.92729701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 652.30122249 eV
energy without entropy = 652.34715264 energy(sigma->0) = 652.31653254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.2379884E+01 (-0.4343738E+00)
number of electron 136.0000034 magnetization -0.4813301
augmentation part -8.3275220 magnetization -0.9183294
Broyden mixing:
rms(total) = 0.15113E+03 rms(broyden)= 0.15113E+03
rms(prec ) = 0.15125E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
1.5884 1.5884 0.9934 0.7880 0.7880 0.7454 0.7454 0.5420 0.5420 0.2864
0.3386 0.3386 0.3752 0.2927 0.2393 0.1861 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2365.40184492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.79440598
PAW double counting = 2900607.55505811 -2900053.78649060
entropy T*S EENTRO = -0.03193827
eigenvalues EBANDS = -984.09414044
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 654.68110664 eV
energy without entropy = 654.71304492 energy(sigma->0) = 654.69175274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1292417E+01 (-0.5397679E-01)
number of electron 136.0000034 magnetization -0.4378601
augmentation part -8.3294980 magnetization -0.6681879
Broyden mixing:
rms(total) = 0.15183E+03 rms(broyden)= 0.15183E+03
rms(prec ) = 0.15195E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6181
1.4683 1.4683 1.1105 0.8102 0.8102 0.6597 0.6597 0.5567 0.5567 0.5272
0.5272 0.4040 0.3173 0.3173 0.2743 0.2465 0.2059 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2364.42163658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.98379830
PAW double counting = 2876049.60536903 -2875495.81075779
entropy T*S EENTRO = -0.04234803
eigenvalues EBANDS = -986.19300716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.38868990 eV
energy without entropy = 653.43103793 energy(sigma->0) = 653.40280591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3461515E+01 (-0.3428707E+00)
number of electron 136.0000034 magnetization -0.1832815
augmentation part -8.3600327 magnetization -1.0311670
Broyden mixing:
rms(total) = 0.15240E+03 rms(broyden)= 0.15240E+03
rms(prec ) = 0.15253E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
1.2555 1.2555 1.1556 1.1556 1.1114 0.8891 0.8891 0.5511 0.5511 0.5376
0.5376 0.3940 0.3940 0.3843 0.2438 0.2438 0.2833 0.2290 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2360.36398244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.30811941
PAW double counting = 2917585.42456576 -2917031.69199609
entropy T*S EENTRO = -0.00718351
eigenvalues EBANDS = -996.36097784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 649.92717522 eV
energy without entropy = 649.93435873 energy(sigma->0) = 649.92956972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1358785E+02 (-0.1384574E+01)
number of electron 136.0000034 magnetization 0.1054396
augmentation part -8.3597071 magnetization -1.6125656
Broyden mixing:
rms(total) = 0.14623E+03 rms(broyden)= 0.14623E+03
rms(prec ) = 0.14633E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6360
1.2278 1.2278 1.2412 1.2412 1.0667 0.9441 0.9441 0.5781 0.5781 0.5343
0.5343 0.3930 0.3930 0.3802 0.2510 0.2510 0.2551 0.2551 0.2124 0.2124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2361.46132378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.85858519
PAW double counting = 3216076.48657742 -3215523.00890896
entropy T*S EENTRO = 0.00734376
eigenvalues EBANDS = -983.88494186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.51503013 eV
energy without entropy = 663.50768637 energy(sigma->0) = 663.51258221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.1332523E+02 (-0.1769685E+01)
number of electron 136.0000032 magnetization 0.4926729
augmentation part -8.2847044 magnetization -2.1482222
Broyden mixing:
rms(total) = 0.13355E+03 rms(broyden)= 0.13355E+03
rms(prec ) = 0.13368E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6658
1.3546 1.3546 1.2728 1.2728 1.1432 0.8732 0.8732 0.7688 0.7688 0.5546
0.5546 0.4100 0.4100 0.3757 0.3757 0.3768 0.2900 0.2549 0.2549 0.2213
0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2373.87053127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.37481009
PAW double counting = 3816356.62156953 -3815803.72775023
entropy T*S EENTRO = -0.01595965
eigenvalues EBANDS = -960.02713174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.84025530 eV
energy without entropy = 676.85621495 energy(sigma->0) = 676.84557518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2358390E+02 (-0.1133314E+01)
number of electron 136.0000033 magnetization 0.6929442
augmentation part -8.2191261 magnetization -2.4798268
Broyden mixing:
rms(total) = 0.12026E+03 rms(broyden)= 0.12026E+03
rms(prec ) = 0.12038E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6782
1.4513 1.4513 1.3374 1.3374 1.3323 0.8017 0.8017 0.8860 0.8860 0.4190
0.4190 0.5199 0.5199 0.4071 0.4071 0.4016 0.2730 0.2730 0.2769 0.2769
0.2208 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2389.49086360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.23229899
PAW double counting = 4373593.39430654 -4373041.05107566
entropy T*S EENTRO = -0.02158619
eigenvalues EBANDS = -924.40919829
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.42415256 eV
energy without entropy = 700.44573875 energy(sigma->0) = 700.43134796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1041444E+02 (-0.5992637E+00)
number of electron 136.0000033 magnetization 0.8305847
augmentation part -8.1583084 magnetization -3.5355117
Broyden mixing:
rms(total) = 0.11199E+03 rms(broyden)= 0.11199E+03
rms(prec ) = 0.11210E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6501
1.4549 1.4549 1.3382 1.3382 1.3262 0.8031 0.8031 0.8894 0.8894 0.4193
0.4193 0.5207 0.5207 0.4070 0.4070 0.3995 0.2715 0.2715 0.2743 0.2743
0.2208 0.2208 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2400.09871750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.68538980
PAW double counting = 4657539.81818560 -4656987.73996553
entropy T*S EENTRO = -0.01997223
eigenvalues EBANDS = -902.67041861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 710.83859069 eV
energy without entropy = 710.85856292 energy(sigma->0) = 710.84524810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.6377156E+01 (-0.2505126E+00)
number of electron 136.0000033 magnetization 1.1738993
augmentation part -8.1315249 magnetization -3.4856043
Broyden mixing:
rms(total) = 0.10743E+03 rms(broyden)= 0.10743E+03
rms(prec ) = 0.10753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.5672 1.5672 1.2340 1.2340 0.9424 0.9424 0.8783 0.8783 0.6388 0.6388
0.7019 0.7019 0.6170 0.4192 0.4192 0.4134 0.4134 0.3649 0.3649 0.3359
0.2673 0.2673 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2405.98470739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.92401682
PAW double counting = 4830948.20023827 -4830396.24780058
entropy T*S EENTRO = -0.03238922
eigenvalues EBANDS = -890.03044663
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 717.21574637 eV
energy without entropy = 717.24813559 energy(sigma->0) = 717.22654278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3707856E+01 (-0.3207816E+00)
number of electron 136.0000033 magnetization 1.7597248
augmentation part -8.1343287 magnetization -3.5859361
Broyden mixing:
rms(total) = 0.10281E+03 rms(broyden)= 0.10281E+03
rms(prec ) = 0.10293E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6996
1.6220 1.6220 1.4672 1.1962 1.1962 1.0937 1.0937 0.8109 0.8109 0.7392
0.7392 0.4209 0.4209 0.5524 0.5524 0.4240 0.4240 0.3766 0.3369 0.3369
0.2669 0.2669 0.2779 0.2217 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2406.90030641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.36336428
PAW double counting = 5099094.17329165 -5098542.44038250
entropy T*S EENTRO = -0.01217244
eigenvalues EBANDS = -887.76833234
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 720.92360244 eV
energy without entropy = 720.93577487 energy(sigma->0) = 720.92765992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1547146E+02 (-0.9382128E+00)
number of electron 136.0000033 magnetization 1.8889095
augmentation part -8.0588288 magnetization -3.6518173
Broyden mixing:
rms(total) = 0.91094E+02 rms(broyden)= 0.91094E+02
rms(prec ) = 0.91183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6851
1.6365 1.6365 1.3927 1.2023 1.2023 1.1393 1.1393 0.8508 0.8508 0.7642
0.7642 0.4209 0.4209 0.5492 0.5492 0.4212 0.4212 0.3696 0.2984 0.2984
0.2858 0.2858 0.2209 0.2209 0.2355 0.2355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2423.12120811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.83309314
PAW double counting = 5761257.37034119 -5760706.20816827
entropy T*S EENTRO = -0.00051387
eigenvalues EBANDS = -856.04716059
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.39506595 eV
energy without entropy = 736.39557982 energy(sigma->0) = 736.39523724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.2760231E+00 (-0.1589985E+00)
number of electron 136.0000032 magnetization 1.8543003
augmentation part -8.0690264 magnetization -3.8764136
Broyden mixing:
rms(total) = 0.88311E+02 rms(broyden)= 0.88311E+02
rms(prec ) = 0.88404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.6150 1.6150 1.6492 1.1814 1.1814 1.0253 1.0253 0.7745 0.7745 0.5175
0.7608 0.7608 0.4211 0.4211 0.5532 0.5532 0.4180 0.4180 0.3292 0.3292
0.3623 0.3208 0.3208 0.2651 0.2651 0.2213 0.2213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2423.59921360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.69829715
PAW double counting = 5840110.61159724 -5839559.52833422
entropy T*S EENTRO = 0.00017131
eigenvalues EBANDS = -855.34970324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.67108909 eV
energy without entropy = 736.67091778 energy(sigma->0) = 736.67103199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1743910E+00 (-0.1203603E-01)
number of electron 136.0000032 magnetization 1.9920057
augmentation part -8.0687159 magnetization -3.6690953
Broyden mixing:
rms(total) = 0.88325E+02 rms(broyden)= 0.88325E+02
rms(prec ) = 0.88417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6778
1.6384 1.6384 1.5744 1.1493 1.1493 1.0282 1.0282 0.9394 0.9394 0.9098
0.6509 0.5596 0.5596 0.4782 0.4782 0.4208 0.4208 0.4131 0.4131 0.3185
0.3185 0.3525 0.3137 0.3137 0.2647 0.2647 0.2214 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2423.43068580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.73278051
PAW double counting = 5842039.01494531 -5841487.92497957
entropy T*S EENTRO = 0.00062991
eigenvalues EBANDS = -855.66530001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.49669807 eV
energy without entropy = 736.49606817 energy(sigma->0) = 736.49648810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.4577401E+00 (-0.1725502E+00)
number of electron 136.0000032 magnetization 1.9272331
augmentation part -8.0837592 magnetization -3.6304775
Broyden mixing:
rms(total) = 0.91493E+02 rms(broyden)= 0.91493E+02
rms(prec ) = 0.91578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
1.6496 1.6496 1.5088 1.1147 1.1147 1.0327 1.0327 1.0282 1.0282 0.9093
0.5372 0.5372 0.6733 0.4215 0.4215 0.5528 0.5528 0.4151 0.4151 0.3577
0.3186 0.3186 0.3071 0.3071 0.2641 0.2641 0.2213 0.2213 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2420.77004828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.46013902
PAW double counting = 5611859.88015594 -5611308.68737869
entropy T*S EENTRO = -0.01713055
eigenvalues EBANDS = -859.14137018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.03895798 eV
energy without entropy = 736.05608853 energy(sigma->0) = 736.04466816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1597795E+01 (-0.4156187E-01)
number of electron 136.0000032 magnetization 2.3287697
augmentation part -8.0774191 magnetization -2.9987290
Broyden mixing:
rms(total) = 0.90453E+02 rms(broyden)= 0.90453E+02
rms(prec ) = 0.90536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
1.6959 1.6959 1.2639 1.2639 1.0933 1.0933 1.1037 1.1037 1.1172 1.1172
0.6538 0.6538 0.6335 0.4215 0.4215 0.5569 0.5569 0.4205 0.4205 0.3150
0.3150 0.3412 0.3412 0.3222 0.2952 0.2952 0.2648 0.2648 0.2214 0.2214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2422.12869736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.38302521
PAW double counting = 5704840.35030946 -5704289.20066441
entropy T*S EENTRO = 0.00086175
eigenvalues EBANDS = -856.23689952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 737.63675345 eV
energy without entropy = 737.63589170 energy(sigma->0) = 737.63646620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1942543E+01 (-0.2285236E+00)
number of electron 136.0000033 magnetization 4.2313589
augmentation part -8.0684394 magnetization -1.6935501
Broyden mixing:
rms(total) = 0.89254E+02 rms(broyden)= 0.89254E+02
rms(prec ) = 0.89328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7461
1.7045 1.7045 1.8809 1.8809 1.4892 1.4892 1.1932 1.1932 0.7565 0.7565
0.7844 0.7844 0.7937 0.6232 0.6232 0.4221 0.4221 0.4475 0.4475 0.4146
0.4146 0.3642 0.3531 0.3531 0.3008 0.2214 0.2214 0.2660 0.2660 0.2787
0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2424.20979703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.63238676
PAW double counting = 5761320.23291825 -5760769.19720148
entropy T*S EENTRO = -0.01024825
eigenvalues EBANDS = -851.83885656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.57929691 eV
energy without entropy = 739.58954517 energy(sigma->0) = 739.58271300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.2280841E+02 (-0.6357320E+01)
number of electron 136.0000032 magnetization 4.6117515
augmentation part -7.9536284 magnetization -2.4345134
Broyden mixing:
rms(total) = 0.75260E+02 rms(broyden)= 0.75260E+02
rms(prec ) = 0.75329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7481
1.6992 1.6992 1.9152 1.9152 1.7327 1.7327 1.1625 1.1625 0.9376 0.7508
0.7508 0.7689 0.7689 0.4222 0.4222 0.5347 0.5347 0.4631 0.4631 0.4300
0.4300 0.3634 0.3634 0.3424 0.3424 0.3003 0.2214 0.2214 0.2655 0.2655
0.2784 0.2784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2446.78978069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.25570661
PAW double counting = 6580038.26904378 -6579488.10972514
entropy T*S EENTRO = 0.04675587
eigenvalues EBANDS = -813.00774937
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.38770658 eV
energy without entropy = 762.34095072 energy(sigma->0) = 762.37212130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.8094334E+01 (-0.1399397E+01)
number of electron 136.0000033 magnetization 4.2692547
augmentation part -7.8585374 magnetization -2.1829955
Broyden mixing:
rms(total) = 0.60274E+02 rms(broyden)= 0.60274E+02
rms(prec ) = 0.60314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7280
1.7009 1.7009 1.9806 1.9806 1.6938 1.6938 1.1272 1.1272 0.7282 0.7282
0.7840 0.7840 0.8165 0.4222 0.4222 0.5261 0.5261 0.4542 0.4542 0.3893
0.3893 0.3894 0.3894 0.3541 0.3541 0.2825 0.2825 0.3058 0.2662 0.2662
0.2214 0.2214 0.2632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2465.48541467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62465278
PAW double counting = 7353560.85217290 -7353011.16096232
entropy T*S EENTRO = 0.05794136
eigenvalues EBANDS = -784.39191271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.48204053 eV
energy without entropy = 770.42409917 energy(sigma->0) = 770.46272674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3912105E+01 (-0.3770699E+00)
number of electron 136.0000033 magnetization 4.1972981
augmentation part -7.8651497 magnetization -2.1589275
Broyden mixing:
rms(total) = 0.55692E+02 rms(broyden)= 0.55692E+02
rms(prec ) = 0.55732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
1.7030 1.7030 1.9557 1.9557 1.6827 1.6827 1.1169 1.1169 0.7230 0.7230
0.7902 0.7902 0.7988 0.4222 0.4222 0.5322 0.5322 0.4441 0.4441 0.3930
0.3930 0.3209 0.3209 0.3510 0.3510 0.2827 0.2827 0.3041 0.2214 0.2214
0.2662 0.2662 0.2432 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2468.38392341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.99932134
PAW double counting = 7506121.38846837 -7505571.73570507
entropy T*S EENTRO = 0.05164738
eigenvalues EBANDS = -781.98609903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.56993563 eV
energy without entropy = 766.51828826 energy(sigma->0) = 766.55271984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.9380279E+00 (-0.4738699E-01)
number of electron 136.0000033 magnetization 4.1833132
augmentation part -7.8689804 magnetization -2.1324448
Broyden mixing:
rms(total) = 0.55348E+02 rms(broyden)= 0.55348E+02
rms(prec ) = 0.55389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6945
2.0043 2.0043 1.7060 1.7060 1.6409 1.6409 1.0963 1.0963 0.7213 0.7213
0.8200 0.7715 0.7715 0.4222 0.4222 0.5385 0.5385 0.4467 0.4467 0.3863
0.3863 0.3458 0.3458 0.3453 0.3453 0.2824 0.2824 0.2661 0.2661 0.3050
0.2214 0.2214 0.2756 0.2592 0.2592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2467.92066590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.56287301
PAW double counting = 7491096.53356911 -7490546.86430626
entropy T*S EENTRO = 0.05089255
eigenvalues EBANDS = -782.83957752
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.63190771 eV
energy without entropy = 765.58101516 energy(sigma->0) = 765.61494353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1617352E+00 (-0.2906629E-02)
number of electron 136.0000033 magnetization 4.1323300
augmentation part -7.8703224 magnetization -2.1952837
Broyden mixing:
rms(total) = 0.55489E+02 rms(broyden)= 0.55489E+02
rms(prec ) = 0.55529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
1.7068 1.7068 2.0099 2.0099 1.6333 1.6333 1.0902 1.0902 0.7184 0.7184
0.8098 0.7694 0.7694 0.4222 0.4222 0.5423 0.5423 0.4458 0.4458 0.2549
0.2549 0.3880 0.3880 0.3340 0.3340 0.3415 0.3415 0.2859 0.2859 0.3034
0.2663 0.2663 0.2214 0.2214 0.2676 0.1044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2467.55603873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.57798694
PAW double counting = 7477558.15982843 -7477008.47971122
entropy T*S EENTRO = 0.05194432
eigenvalues EBANDS = -783.36273208
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.47017253 eV
energy without entropy = 765.41822821 energy(sigma->0) = 765.45285776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3434720E+00 (-0.5984976E-02)
number of electron 136.0000033 magnetization 4.2191377
augmentation part -7.8711843 magnetization -2.0903130
Broyden mixing:
rms(total) = 0.55657E+02 rms(broyden)= 0.55657E+02
rms(prec ) = 0.55698E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.0114 2.0114 1.7070 1.7070 1.6302 1.6302 1.0875 1.0875 0.8076 0.7701
0.7701 0.7169 0.7169 0.4222 0.4222 0.5424 0.5424 0.4451 0.4451 0.3875
0.3875 0.2282 0.2282 0.3178 0.3178 0.3417 0.3417 0.2841 0.2841 0.3040
0.2661 0.2661 0.2730 0.2214 0.2214 0.1841 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2467.40795062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.71280895
PAW double counting = 7462705.78859245 -7462156.09261399
entropy T*S EENTRO = 0.05357006
eigenvalues EBANDS = -783.73695719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.12670051 eV
energy without entropy = 765.07313045 energy(sigma->0) = 765.10884382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8746541E+00 (-0.2413838E-01)
number of electron 136.0000033 magnetization 3.9886193
augmentation part -7.8653652 magnetization -2.3291382
Broyden mixing:
rms(total) = 0.54619E+02 rms(broyden)= 0.54619E+02
rms(prec ) = 0.54659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
1.7035 1.7035 2.0101 2.0101 1.5820 1.5820 1.0470 1.0470 0.6930 0.6930
0.7376 0.7376 0.8468 0.7738 0.7738 0.4221 0.4221 0.3458 0.3458 0.4602
0.4602 0.5199 0.5199 0.4109 0.4109 0.3901 0.3901 0.3528 0.3528 0.3315
0.3315 0.2214 0.2214 0.2989 0.2657 0.2657 0.2883 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2468.99303981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.57462392
PAW double counting = 7534327.20940532 -7533777.56234584
entropy T*S EENTRO = 0.05139792
eigenvalues EBANDS = -781.36430778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.00135464 eV
energy without entropy = 765.94995672 energy(sigma->0) = 765.98422200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.2240320E+01 (-0.1432239E+00)
number of electron 136.0000033 magnetization 4.0683036
augmentation part -7.8755299 magnetization -2.1423515
Broyden mixing:
rms(total) = 0.56759E+02 rms(broyden)= 0.56759E+02
rms(prec ) = 0.56800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7071
1.6966 1.6966 2.0854 2.0854 1.5832 1.5832 1.1255 1.1255 0.9140 0.9140
0.7773 0.7773 0.8436 0.7474 0.7474 0.4222 0.4222 0.3390 0.3390 0.5006
0.5006 0.5539 0.5539 0.4226 0.4226 0.4120 0.4120 0.3432 0.3432 0.3498
0.3498 0.3447 0.2214 0.2214 0.2988 0.2657 0.2657 0.2858 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2466.13269538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.39698403
PAW double counting = 7350423.43704784 -7349873.65950339
entropy T*S EENTRO = 0.05625069
eigenvalues EBANDS = -785.77794990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.76103458 eV
energy without entropy = 763.70478389 energy(sigma->0) = 763.74228435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.7182495E+00 (-0.9981454E-01)
number of electron 136.0000033 magnetization 4.3627367
augmentation part -7.8801554 magnetization -1.7610420
Broyden mixing:
rms(total) = 0.58831E+02 rms(broyden)= 0.58831E+02
rms(prec ) = 0.58872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7143
1.6889 1.6889 2.0229 2.0229 1.6087 1.6087 1.2516 1.2516 0.9833 0.9833
0.7898 0.7898 0.8091 0.7430 0.7430 0.6076 0.6076 0.4222 0.4222 0.5585
0.5585 0.3378 0.3378 0.4295 0.4295 0.4251 0.4251 0.3804 0.3804 0.3644
0.3644 0.3445 0.3445 0.2214 0.2214 0.2983 0.2657 0.2657 0.2866 0.2866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2465.30688336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.51139784
PAW double counting = 7243515.48712270 -7242965.65442691
entropy T*S EENTRO = 0.06561702
eigenvalues EBANDS = -786.83561626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.47928410 eV
energy without entropy = 764.41366708 energy(sigma->0) = 764.45741176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1785564E+01 (-0.3728711E+00)
number of electron 136.0000033 magnetization 4.2043682
augmentation part -7.8223112 magnetization -1.3820909
Broyden mixing:
rms(total) = 0.52116E+02 rms(broyden)= 0.52116E+02
rms(prec ) = 0.52148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7177
2.1084 2.1084 1.6913 1.6913 1.5984 1.5984 1.2707 1.2707 1.0145 1.0145
0.7975 0.7975 0.8193 0.8193 0.6656 0.6656 0.7298 0.4221 0.4221 0.5814
0.3380 0.3380 0.4558 0.4558 0.4273 0.4273 0.4137 0.4137 0.4236 0.4236
0.3807 0.3308 0.3308 0.3303 0.2214 0.2214 0.2998 0.2657 0.2657 0.2870
0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2476.70239799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.89532576
PAW double counting = 7652709.57308795 -7652160.00662775
entropy T*S EENTRO = 0.02304476
eigenvalues EBANDS = -770.96180169
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.26484826 eV
energy without entropy = 766.24180350 energy(sigma->0) = 766.25716668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1695135E+01 (-0.2208494E+00)
number of electron 136.0000033 magnetization 4.1040935
augmentation part -7.8073389 magnetization -0.8871485
Broyden mixing:
rms(total) = 0.48777E+02 rms(broyden)= 0.48777E+02
rms(prec ) = 0.48804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.0720 2.0720 1.6999 1.6999 1.6670 1.6670 1.2396 1.2396 1.0310 1.0310
0.8151 0.8151 0.7460 0.7460 0.7795 0.7795 0.7579 0.4221 0.4221 0.3388
0.3388 0.5153 0.5153 0.4273 0.4273 0.5272 0.5272 0.4274 0.4274 0.3965
0.3965 0.3766 0.3766 0.3367 0.3367 0.2214 0.2214 0.2987 0.2657 0.2657
0.2867 0.2867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2480.34460603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.02445914
PAW double counting = 7767648.04799082 -7767098.49388383
entropy T*S EENTRO = -0.03287387
eigenvalues EBANDS = -766.81732348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.56971322 eV
energy without entropy = 764.60258709 energy(sigma->0) = 764.58067118
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1534495E+01 (-0.5699997E-01)
number of electron 136.0000033 magnetization 4.0590156
augmentation part -7.8177972 magnetization -1.0113860
Broyden mixing:
rms(total) = 0.49520E+02 rms(broyden)= 0.49520E+02
rms(prec ) = 0.49550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
2.0961 2.0961 1.7062 1.7062 1.7063 1.7063 1.2850 1.2850 1.0298 1.0298
0.8331 0.8331 0.7652 0.7652 0.7730 0.7730 0.7744 0.4221 0.4221 0.3389
0.3389 0.5213 0.5213 0.5475 0.4276 0.4276 0.4202 0.4202 0.4261 0.4261
0.3894 0.3894 0.3811 0.3429 0.3429 0.2866 0.2866 0.2986 0.2657 0.2657
0.2214 0.2214 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2477.72770256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.47828819
PAW double counting = 7695099.13280795 -7694549.51910627
entropy T*S EENTRO = -0.00945741
eigenvalues EBANDS = -770.59790431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.03521796 eV
energy without entropy = 763.04467537 energy(sigma->0) = 763.03837043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7860039E+00 (-0.3683469E-01)
number of electron 136.0000033 magnetization 4.0168438
augmentation part -7.8159411 magnetization -0.8884323
Broyden mixing:
rms(total) = 0.49626E+02 rms(broyden)= 0.49626E+02
rms(prec ) = 0.49656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7164
2.0996 2.0996 1.7071 1.7071 1.7955 1.7955 1.3264 1.3264 1.0306 1.0306
0.8510 0.8510 0.7771 0.7771 0.7727 0.7727 0.7789 0.4221 0.4221 0.3390
0.3390 0.5112 0.5112 0.5792 0.4262 0.4262 0.4171 0.4171 0.3449 0.3449
0.4029 0.4029 0.4174 0.4174 0.3684 0.3342 0.3342 0.2987 0.2214 0.2214
0.2657 0.2657 0.2868 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2477.83262524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.03349830
PAW double counting = 7692565.81741070 -7692016.18842784
entropy T*S EENTRO = -0.00738182
eigenvalues EBANDS = -770.74113220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.24921404 eV
energy without entropy = 762.25659586 energy(sigma->0) = 762.25167465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2682020E+00 (-0.2116599E+00)
number of electron 136.0000034 magnetization 5.9211187
augmentation part -7.7970207 magnetization 1.0245243
Broyden mixing:
rms(total) = 0.47431E+02 rms(broyden)= 0.47431E+02
rms(prec ) = 0.47461E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.2305 2.2305 2.4495 2.1235 1.3844 1.3844 1.1678 1.1678 0.9919 0.9919
0.6550 0.6550 0.3094 0.3094 0.4479 0.4479 0.6617 0.6617 0.5786 0.5786
0.6050 0.6050 0.5051 0.5051 0.3296 0.3296 0.4412 0.4412 0.2188 0.2188
0.4392 0.2795 0.2795 0.3576 0.3576 0.3614 0.3614 0.2700 0.3311 0.3109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2479.55076728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.62556148
PAW double counting = 7870558.66847014 -7870009.10626820
entropy T*S EENTRO = -0.01107563
eigenvalues EBANDS = -768.09225027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.51741603 eV
energy without entropy = 762.52849166 energy(sigma->0) = 762.52110790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.2853499E+02 (-0.1220422E+02)
number of electron 136.0000032 magnetization 5.2098718
augmentation part -7.4707835 magnetization 0.7082743
Broyden mixing:
rms(total) = 0.22935E+02 rms(broyden)= 0.22935E+02
rms(prec ) = 0.22961E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.2256 2.2256 2.4511 2.0407 1.4375 1.4375 1.1515 1.1515 0.9275 0.9275
0.6835 0.6835 0.3430 0.3430 0.6888 0.6888 0.5824 0.5824 0.4378 0.4378
0.5573 0.5573 0.4975 0.4975 0.3055 0.3055 0.4687 0.4687 0.1833 0.1833
0.3212 0.3212 0.4005 0.4005 0.3234 0.3234 0.3708 0.3708 0.3191 0.3191
0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2549.26843616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.14583063
PAW double counting = 11680564.31018752-11680017.00003598
entropy T*S EENTRO = 0.02117763
eigenvalues EBANDS = -688.09952492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 791.05240620 eV
energy without entropy = 791.03122857 energy(sigma->0) = 791.04534699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1031677E+02 (-0.2204137E+01)
number of electron 136.0000032 magnetization 5.1373457
augmentation part -7.5630697 magnetization 1.1060235
Broyden mixing:
rms(total) = 0.22036E+02 rms(broyden)= 0.22036E+02
rms(prec ) = 0.22055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.2341 2.2341 2.4526 2.0160 1.4316 1.4316 1.1141 1.1141 0.9286 0.9286
0.6959 0.6959 0.3618 0.3618 0.6787 0.6787 0.4163 0.4163 0.5748 0.5748
0.4954 0.4954 0.5789 0.5789 0.3587 0.3587 0.5187 0.5187 0.1981 0.1981
0.4306 0.4306 0.3248 0.3248 0.3717 0.3717 0.3432 0.3432 0.3053 0.3053
0.3015 0.2650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2539.16046752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.22938730
PAW double counting = 11430783.29947663-11430235.87080767
entropy T*S EENTRO = -0.00100052
eigenvalues EBANDS = -699.53705093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.73563144 eV
energy without entropy = 780.73663195 energy(sigma->0) = 780.73596494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.7922167E+00 (-0.6353834E+00)
number of electron 136.0000032 magnetization 5.1109101
augmentation part -7.5677924 magnetization 1.3272283
Broyden mixing:
rms(total) = 0.20902E+02 rms(broyden)= 0.20902E+02
rms(prec ) = 0.20927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7052
2.2443 2.2443 2.4590 2.0397 1.4030 1.4030 1.0895 1.0895 0.7660 0.7660
0.9622 0.9622 0.3276 0.3276 0.5298 0.5298 0.5675 0.5675 0.6403 0.6403
0.4731 0.4731 0.5792 0.5792 0.2889 0.2889 0.5077 0.5077 0.4562 0.4562
0.3128 0.3128 0.3509 0.3509 0.3522 0.3522 0.3711 0.3711 0.2157 0.2508
0.2508 0.3321 0.3321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2536.87992240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79700335
PAW double counting = 11146013.89512649-11145466.50003726
entropy T*S EENTRO = 0.01205432
eigenvalues EBANDS = -702.02167179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.94341476 eV
energy without entropy = 779.93136043 energy(sigma->0) = 779.93939665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.8584987E+00 (-0.5055637E+00)
number of electron 136.0000032 magnetization 4.7548149
augmentation part -7.5647321 magnetization 0.6313051
Broyden mixing:
rms(total) = 0.20401E+02 rms(broyden)= 0.20401E+02
rms(prec ) = 0.20427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.2248 2.2248 2.4716 2.0780 1.4737 1.4737 1.1017 1.1017 0.9760 0.9760
0.6863 0.6863 0.4391 0.4391 0.6409 0.6409 0.7076 0.7076 0.6059 0.6059
0.4134 0.4134 0.5354 0.5354 0.3629 0.3629 0.5187 0.5187 0.5126 0.5126
0.1713 0.1713 0.4425 0.4425 0.3239 0.3239 0.3241 0.3241 0.3745 0.3745
0.3458 0.3458 0.2677 0.3029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.33246430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99982751
PAW double counting = 10952433.76134177-10951886.40934939
entropy T*S EENTRO = 0.02003562
eigenvalues EBANDS = -704.18968892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.08491602 eV
energy without entropy = 779.06488040 energy(sigma->0) = 779.07823748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2723216E+01 (-0.4988160E+00)
number of electron 136.0000032 magnetization 5.8750444
augmentation part -7.5730646 magnetization 1.9887493
Broyden mixing:
rms(total) = 0.18424E+02 rms(broyden)= 0.18424E+02
rms(prec ) = 0.18455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6754
2.1240 2.1240 1.8418 1.8418 1.2334 1.2334 1.0630 1.0630 0.8991 0.8991
0.8639 0.8639 0.5717 0.5717 0.1155 0.5524 0.5524 0.2047 0.2047 0.6164
0.6164 0.5702 0.5702 0.4839 0.4839 0.1711 0.1711 0.3881 0.3881 0.1982
0.2743 0.2743 0.4384 0.4384 0.3839 0.3839 0.3476 0.3476 0.3130 0.3329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2530.84841829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.02300835
PAW double counting = 10708373.22175647-10707825.83348048
entropy T*S EENTRO = 0.01626039
eigenvalues EBANDS = -709.40627817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.36170032 eV
energy without entropy = 776.34543993 energy(sigma->0) = 776.35628019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1422871E+02 (-0.1659794E+01)
number of electron 136.0000032 magnetization 5.7737139
augmentation part -7.5042370 magnetization 1.3979543
Broyden mixing:
rms(total) = 0.23929E+02 rms(broyden)= 0.23929E+02
rms(prec ) = 0.23963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6582
2.1174 2.1174 1.7242 1.7242 1.1224 1.1224 1.2475 1.2475 0.8848 0.8848
0.8876 0.8876 0.5720 0.5720 0.1213 0.5462 0.5462 0.2228 0.2228 0.0218
0.5871 0.5871 0.4778 0.4778 0.6040 0.6040 0.1703 0.1703 0.3788 0.3788
0.1917 0.2843 0.2843 0.4484 0.4484 0.3843 0.3843 0.3403 0.3403 0.3144
0.3382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2539.68357108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.69850512
PAW double counting = 10931727.44586946-10931180.18416118
entropy T*S EENTRO = 0.00595593
eigenvalues EBANDS = -699.53004287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 790.59041389 eV
energy without entropy = 790.58445796 energy(sigma->0) = 790.58842858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2240874E+01 (-0.2113781E+00)
number of electron 136.0000032 magnetization 5.5870106
augmentation part -7.4989467 magnetization 1.3440798
Broyden mixing:
rms(total) = 0.25021E+02 rms(broyden)= 0.25021E+02
rms(prec ) = 0.25055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.1134 2.1134 1.7789 1.7789 1.1434 1.1434 1.2505 1.2505 0.9467 0.9467
0.8148 0.8148 0.5312 0.5312 0.5646 0.5646 0.0666 0.2350 0.2350 0.5884
0.5884 0.4734 0.4734 0.6065 0.6065 0.0779 0.0779 0.3773 0.3773 0.1680
0.1680 0.2536 0.2536 0.1820 0.4496 0.4496 0.3874 0.3874 0.3401 0.3401
0.3312 0.3389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2540.56652649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.86647528
PAW double counting = 10965531.12635395-10964983.86769218
entropy T*S EENTRO = 0.00548270
eigenvalues EBANDS = -698.71647192
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.34953952 eV
energy without entropy = 788.34405682 energy(sigma->0) = 788.34771195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.2452313E+01 (-0.7449242E-01)
number of electron 136.0000033 magnetization 5.5152679
augmentation part -7.5022815 magnetization 1.3805595
Broyden mixing:
rms(total) = 0.24169E+02 rms(broyden)= 0.24169E+02
rms(prec ) = 0.24202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6553
2.1064 2.1064 1.8580 1.8580 1.3210 1.3210 1.1187 1.1187 0.9565 0.9565
0.7937 0.7937 0.3964 0.3964 0.5995 0.5995 0.1237 0.1237 0.5122 0.5122
0.5889 0.5889 0.6140 0.6140 0.4768 0.4768 0.1997 0.1997 0.1514 0.1514
0.3727 0.3727 0.4486 0.4486 0.3920 0.3920 0.2507 0.2507 0.3514 0.3514
0.2444 0.3306 0.3393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2538.91006325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.47080891
PAW double counting = 10939568.68691995-10939021.41426150
entropy T*S EENTRO = 0.00760959
eigenvalues EBANDS = -700.23703852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.89722610 eV
energy without entropy = 785.88961651 energy(sigma->0) = 785.89468957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1117070E+01 (-0.1556963E+00)
number of electron 136.0000033 magnetization 5.5556951
augmentation part -7.5005923 magnetization 1.1127034
Broyden mixing:
rms(total) = 0.23260E+02 rms(broyden)= 0.23260E+02
rms(prec ) = 0.23291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6624
1.9510 1.9510 2.0824 2.0824 1.4825 1.4825 1.0538 1.0538 0.9933 0.9933
0.4751 0.4751 0.6360 0.6360 0.7273 0.7273 0.1009 0.5332 0.5332 0.1677
0.1677 0.4996 0.4996 0.6002 0.6002 0.5953 0.5953 0.1105 0.1105 0.3995
0.3995 0.1310 0.2612 0.2612 0.4585 0.4585 0.3718 0.3718 0.4067 0.4067
0.2778 0.3468 0.3468 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2540.72912442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.07601718
PAW double counting = 10917821.11267386-10917273.86333185
entropy T*S EENTRO = 0.01290547
eigenvalues EBANDS = -697.91181903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.78015561 eV
energy without entropy = 784.76725014 energy(sigma->0) = 784.77585379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5461344E+00 (-0.2670520E-01)
number of electron 136.0000033 magnetization 4.5713568
augmentation part -7.5035239 magnetization 0.1100321
Broyden mixing:
rms(total) = 0.23596E+02 rms(broyden)= 0.23596E+02
rms(prec ) = 0.23628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6551
1.7924 1.7924 1.7123 1.5491 1.5491 1.2628 1.2628 0.9814 0.8905 0.8905
0.7349 0.7349 0.6983 0.6983 0.7734 0.2336 0.2336 0.5669 0.5669 0.1977
0.1977 0.3736 0.3736 0.5462 0.5462 0.0752 0.3768 0.3768 0.4082 0.4082
0.4296 0.4296 0.4280 0.4280 0.2481 0.2481 0.2650 0.2650 0.3541 0.3046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2540.29930780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.32477780
PAW double counting = 10921365.96946396-10920818.71577413
entropy T*S EENTRO = 0.01037500
eigenvalues EBANDS = -698.54855802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.32628997 eV
energy without entropy = 785.31591497 energy(sigma->0) = 785.32283163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4221099E+01 (-0.6370571E+01)
number of electron 136.0000032 magnetization 4.1830776
augmentation part -7.5629437 magnetization -0.2335049
Broyden mixing:
rms(total) = 0.18178E+02 rms(broyden)= 0.18178E+02
rms(prec ) = 0.18203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
1.8599 1.8599 1.7249 1.4482 1.4482 1.2040 1.2040 0.9773 0.9773 1.0320
0.7939 0.7939 0.6786 0.6786 0.2207 0.2207 0.2016 0.2016 0.6572 0.5732
0.5732 0.5050 0.5050 0.4345 0.4345 0.1561 0.2079 0.2079 0.3175 0.3175
0.3664 0.3664 0.4102 0.4102 0.4452 0.4452 0.4147 0.4147 0.2942 0.2942
0.3633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2530.70980770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.24798446
PAW double counting = 10512728.85847800-10512181.69187226
entropy T*S EENTRO = -0.02185266
eigenvalues EBANDS = -708.31663894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 781.10519073 eV
energy without entropy = 781.12704340 energy(sigma->0) = 781.11247496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4691654E+00 (-0.1508522E+01)
number of electron 136.0000032 magnetization 4.0301808
augmentation part -7.6084460 magnetization -0.0775699
Broyden mixing:
rms(total) = 0.17782E+02 rms(broyden)= 0.17782E+02
rms(prec ) = 0.17801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
1.8705 1.8705 1.7217 1.4838 1.4838 1.2038 1.2038 1.1499 0.8391 0.8391
0.8725 0.8725 0.7463 0.7463 0.2395 0.2395 0.5015 0.5015 0.5852 0.5852
0.2050 0.2050 0.0275 0.6119 0.3356 0.3356 0.4195 0.4195 0.4311 0.4311
0.3536 0.3536 0.4487 0.4487 0.2243 0.2243 0.3876 0.3876 0.2866 0.2866
0.3216 0.3758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2526.05820884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.85589232
PAW double counting = 10181274.44891135-10180727.30254518
entropy T*S EENTRO = 0.01252974
eigenvalues EBANDS = -712.84363821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.63602529 eV
energy without entropy = 780.62349555 energy(sigma->0) = 780.63184871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.2246391E+00 (-0.2549389E+00)
number of electron 136.0000032 magnetization 4.0245654
augmentation part -7.6077889 magnetization -0.2177726
Broyden mixing:
rms(total) = 0.20171E+02 rms(broyden)= 0.20171E+02
rms(prec ) = 0.20186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
1.8755 1.8755 1.6566 1.5041 1.5041 1.1634 1.1634 1.1897 0.9162 0.9162
0.8885 0.8885 0.7392 0.7392 0.4534 0.4534 0.2584 0.2584 0.5730 0.5730
0.1765 0.1765 0.0558 0.0558 0.3349 0.3349 0.4913 0.4913 0.5854 0.3065
0.3065 0.3887 0.3887 0.3877 0.3877 0.4561 0.4561 0.4164 0.4164 0.2441
0.2441 0.3281 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2526.85989070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.07667141
PAW double counting = 10132577.77162644-10132030.64631322
entropy T*S EENTRO = 0.00534717
eigenvalues EBANDS = -712.01758082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.41138621 eV
energy without entropy = 780.40603904 energy(sigma->0) = 780.40960382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.4302979E-01 (-0.2175322E-01)
number of electron 136.0000032 magnetization 3.8800242
augmentation part -7.6103143 magnetization -0.3563087
Broyden mixing:
rms(total) = 0.20548E+02 rms(broyden)= 0.20548E+02
rms(prec ) = 0.20563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
1.9300 1.9300 1.7564 1.4381 1.4381 1.1308 1.1308 0.9605 0.9605 1.1612
0.8044 0.8044 0.8644 0.8644 0.5265 0.5265 0.1325 0.2230 0.2230 0.0404
0.2051 0.2051 0.5506 0.5506 0.5371 0.5371 0.3413 0.3413 0.5820 0.2292
0.2292 0.3866 0.3866 0.4495 0.4495 0.3277 0.3277 0.3789 0.3789 0.4154
0.4154 0.2958 0.2958 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2526.91387986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.00922845
PAW double counting = 10133309.17297580-10132762.04768939
entropy T*S EENTRO = 0.00480590
eigenvalues EBANDS = -711.98743673
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 780.45441600 eV
energy without entropy = 780.44961010 energy(sigma->0) = 780.45281404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1301806E+01 (-0.3183573E-01)
number of electron 136.0000032 magnetization 2.7334400
augmentation part -7.6106238 magnetization -1.5021666
Broyden mixing:
rms(total) = 0.20990E+02 rms(broyden)= 0.20990E+02
rms(prec ) = 0.21005E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.5141 2.0560 2.0560 1.1333 1.1333 1.1315 0.9916 0.4994 0.4994 0.7557
0.7557 0.1405 0.4708 0.4708 0.6012 0.6012 0.2141 0.2141 0.6626 0.6626
0.2146 0.2146 0.5357 0.5357 0.5812 0.5259 0.5259 0.4499 0.4499 0.1552
0.4126 0.4126 0.2328 0.2328 0.3158 0.3158 0.2996 0.2996 0.3626 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2526.47858837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.03777575
PAW double counting = 10076690.20744504-10076143.06710707
entropy T*S EENTRO = 0.00685039
eigenvalues EBANDS = -712.71308282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.15261016 eV
energy without entropy = 779.14575977 energy(sigma->0) = 779.15032669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.2259125E+02 (-0.5174264E+01)
number of electron 136.0000034 magnetization 2.4387919
augmentation part -7.5899307 magnetization 0.8785026
Broyden mixing:
rms(total) = 0.22605E+02 rms(broyden)= 0.22605E+02
rms(prec ) = 0.22629E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
2.6291 2.1026 2.1026 1.1492 1.1492 1.1904 0.7621 0.7621 0.5791 0.5791
0.4186 0.4186 0.8079 0.1505 0.6843 0.6843 0.5286 0.5286 0.1795 0.1795
0.2848 0.2848 0.6438 0.5664 0.5664 0.3993 0.3993 0.5070 0.5070 0.1572
0.4151 0.4151 0.2339 0.2339 0.4316 0.4316 0.3138 0.3138 0.3424 0.3490
0.3490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2527.07233613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.93567348
PAW double counting = 10109191.98487661-10108644.57167501
entropy T*S EENTRO = -0.00223770
eigenvalues EBANDS = -718.07646389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 756.56135914 eV
energy without entropy = 756.56359685 energy(sigma->0) = 756.56210505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2130923E+01 (-0.1692580E+01)
number of electron 136.0000034 magnetization 2.3624317
augmentation part -7.6029157 magnetization 0.2604028
Broyden mixing:
rms(total) = 0.22609E+02 rms(broyden)= 0.22609E+02
rms(prec ) = 0.22625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.6215 2.0873 2.0873 1.0897 1.0897 1.0468 1.0468 0.7021 0.7021 0.8409
0.8409 0.7054 0.7054 0.3970 0.3970 0.1716 0.4574 0.4574 0.2116 0.2116
0.6889 0.5230 0.5230 0.4608 0.4608 0.0883 0.1889 0.1889 0.5318 0.5099
0.5099 0.4034 0.4034 0.1992 0.3994 0.3994 0.4125 0.2607 0.3318 0.3318
0.3357 0.3357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2526.74238165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.39213284
PAW double counting = 10217486.24084650-10216938.80315551
entropy T*S EENTRO = 0.02172091
eigenvalues EBANDS = -719.12933004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.43043610 eV
energy without entropy = 754.40871519 energy(sigma->0) = 754.42319580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4797433E+00 (-0.1138261E+01)
number of electron 136.0000033 magnetization 2.1992605
augmentation part -7.6062499 magnetization -0.6348167
Broyden mixing:
rms(total) = 0.23721E+02 rms(broyden)= 0.23721E+02
rms(prec ) = 0.23739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6268
2.7572 2.0760 2.0760 1.0581 1.0581 1.0051 1.0051 0.8119 0.8119 0.8880
0.8880 0.6852 0.6852 0.1707 0.3534 0.3534 0.4610 0.4610 0.1793 0.1793
0.5609 0.5609 0.2866 0.2866 0.4726 0.4726 0.5683 0.5683 0.1812 0.1812
0.1547 0.4842 0.4842 0.4109 0.4109 0.4039 0.4039 0.2883 0.3440 0.3440
0.3712 0.3756 0.3756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2524.64845827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.92504099
PAW double counting = 10079251.91306414-10078704.49030667
entropy T*S EENTRO = -0.00749481
eigenvalues EBANDS = -721.16645271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.91017943 eV
energy without entropy = 754.91767424 energy(sigma->0) = 754.91267770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9376995E+00 (-0.2181777E+00)
number of electron 136.0000033 magnetization 2.0760564
augmentation part -7.6138578 magnetization -0.7365201
Broyden mixing:
rms(total) = 0.23543E+02 rms(broyden)= 0.23543E+02
rms(prec ) = 0.23560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6300
2.7540 2.0983 2.0983 0.9152 0.9152 1.1054 1.1054 0.9521 0.9521 0.8724
0.8724 0.5883 0.5883 0.1613 0.2924 0.2924 0.6696 0.6696 0.1762 0.1762
0.3958 0.3958 0.4648 0.4648 0.4972 0.4972 0.4555 0.4555 0.5656 0.5656
0.1492 0.1970 0.1970 0.4802 0.4802 0.2491 0.4082 0.4082 0.3762 0.3762
0.3185 0.3185 0.3748 0.3748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2523.66312992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.69325937
PAW double counting = 10149694.29071600-10149146.82486649
entropy T*S EENTRO = -0.03523741
eigenvalues EBANDS = -722.33661160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.97247995 eV
energy without entropy = 754.00771736 energy(sigma->0) = 753.98422576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4720251E+00 (-0.1834107E+00)
number of electron 136.0000033 magnetization 2.9284237
augmentation part -7.6130045 magnetization 0.4014102
Broyden mixing:
rms(total) = 0.22639E+02 rms(broyden)= 0.22639E+02
rms(prec ) = 0.22653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
2.0138 2.0138 1.6288 1.6288 1.0357 1.0357 0.9722 0.9722 0.8057 0.8057
0.3157 0.3157 0.4583 0.4583 0.6716 0.6716 0.1171 0.7161 0.5443 0.5443
0.1280 0.1280 0.5572 0.5572 0.5117 0.5117 0.3897 0.3897 0.1988 0.1988
0.4017 0.4017 0.1588 0.1971 0.4440 0.4440 0.3093 0.3583 0.3583 0.3805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2524.88394016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.37315619
PAW double counting = 10173159.13268231-10172611.64813551
entropy T*S EENTRO = -0.03839366
eigenvalues EBANDS = -720.92347068
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.50045487 eV
energy without entropy = 753.53884852 energy(sigma->0) = 753.51325275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.1760380E+01 (-0.2291949E+01)
number of electron 136.0000033 magnetization 2.9998987
augmentation part -7.5736619 magnetization 0.8054305
Broyden mixing:
rms(total) = 0.22351E+02 rms(broyden)= 0.22351E+02
rms(prec ) = 0.22368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
2.0168 2.0168 1.6048 1.6048 0.8349 0.8349 0.9901 0.9901 1.0365 1.0365
0.3264 0.3264 0.6496 0.6496 0.3725 0.3725 0.0753 0.0753 0.5017 0.5017
0.6962 0.5509 0.5509 0.6147 0.6147 0.1553 0.1553 0.5157 0.5157 0.4666
0.4666 0.3462 0.3462 0.2216 0.2216 0.1804 0.2014 0.4318 0.3666 0.3666
0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2534.76759926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.23989651
PAW double counting = 10350582.13469123-10350034.76192927
entropy T*S EENTRO = 0.00466979
eigenvalues EBANDS = -710.34396936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.26083536 eV
energy without entropy = 755.25616558 energy(sigma->0) = 755.25927877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3661794E+00 (-0.4186349E+00)
number of electron 136.0000033 magnetization 3.1648813
augmentation part -7.5797173 magnetization 0.9480210
Broyden mixing:
rms(total) = 0.22031E+02 rms(broyden)= 0.22031E+02
rms(prec ) = 0.22050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.0465 2.0465 1.6976 1.5184 1.0479 1.0479 0.9679 0.9679 0.8290 0.8290
0.3131 0.2140 0.6552 0.6552 0.3429 0.3429 0.7133 0.7133 0.5852 0.5852
0.5123 0.5123 0.1385 0.1385 0.3234 0.3234 0.4048 0.4048 0.4642 0.4642
0.4567 0.4567 0.4148 0.4148 0.4115 0.2722 0.2722 0.1882 0.1882 0.3244
0.3244 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.97682876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44717296
PAW double counting = 10393404.67427021-10392857.29749757
entropy T*S EENTRO = 0.00143237
eigenvalues EBANDS = -709.29441609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.89465595 eV
energy without entropy = 754.89322358 energy(sigma->0) = 754.89417849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1055626E+01 (-0.5580505E+00)
number of electron 136.0000033 magnetization 3.3871581
augmentation part -7.5745118 magnetization 1.0509625
Broyden mixing:
rms(total) = 0.19063E+02 rms(broyden)= 0.19063E+02
rms(prec ) = 0.19071E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6275
2.1124 2.1124 1.7947 1.4998 0.8975 0.8975 1.0513 1.0513 0.9326 0.9326
0.4777 0.4777 0.6541 0.6541 0.2251 0.2251 0.5153 0.5153 0.6847 0.6847
0.1036 0.1036 0.6012 0.6012 0.5236 0.5236 0.5061 0.5061 0.3087 0.3087
0.5009 0.5009 0.4442 0.4442 0.3043 0.3043 0.3568 0.3568 0.1902 0.1902
0.3344 0.2864 0.2864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2538.20419156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.92489013
PAW double counting = 10447271.84958583-10446724.43743048
entropy T*S EENTRO = -0.00697517
eigenvalues EBANDS = -705.56068511
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.95028213 eV
energy without entropy = 755.95725730 energy(sigma->0) = 755.95260718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3390077E+01 (-0.2325562E+01)
number of electron 136.0000033 magnetization 3.5635438
augmentation part -7.5947289 magnetization 0.7996184
Broyden mixing:
rms(total) = 0.19959E+02 rms(broyden)= 0.19959E+02
rms(prec ) = 0.19965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
2.1270 2.1270 1.6513 1.5064 0.9455 0.9455 1.0991 1.0991 0.9376 0.9376
0.5350 0.5350 0.6851 0.6851 0.2124 0.2124 0.7153 0.7153 0.1002 0.1002
0.6130 0.6130 0.5608 0.5608 0.5009 0.5009 0.5197 0.5197 0.2779 0.2779
0.4050 0.4050 0.1386 0.4974 0.4271 0.4271 0.4392 0.4392 0.2956 0.2956
0.2142 0.2787 0.2787 0.3116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.33938862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.01550405
PAW double counting = 10396913.53111474-10396366.06423356
entropy T*S EENTRO = -0.01962391
eigenvalues EBANDS = -706.98687421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 759.34035914 eV
energy without entropy = 759.35998304 energy(sigma->0) = 759.34690044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.4472373E+01 (-0.1080722E+01)
number of electron 136.0000033 magnetization 3.4220546
augmentation part -7.5979518 magnetization 0.4170195
Broyden mixing:
rms(total) = 0.23159E+02 rms(broyden)= 0.23159E+02
rms(prec ) = 0.23166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
2.1969 1.9734 1.8301 1.3180 1.0441 1.0441 0.5808 0.5808 0.8769 0.8769
0.2644 0.6925 0.6925 0.8550 0.2400 0.2400 0.7251 0.7251 0.7372 0.0408
0.0408 0.6347 0.4308 0.4308 0.3469 0.3469 0.4531 0.4531 0.4770 0.4770
0.2628 0.2628 0.2158 0.2158 0.3130 0.3130 0.4389 0.3925 0.3925 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2534.27983753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.44159807
PAW double counting = 10349736.35471835-10349188.90783794
entropy T*S EENTRO = -0.02312066
eigenvalues EBANDS = -707.12446051
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.81273238 eV
energy without entropy = 763.83585304 energy(sigma->0) = 763.82043926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.6723217E+01 (-0.2847756E+01)
number of electron 136.0000034 magnetization 3.3913972
augmentation part -7.6123684 magnetization 0.0832830
Broyden mixing:
rms(total) = 0.24520E+02 rms(broyden)= 0.24520E+02
rms(prec ) = 0.24533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6214
2.2280 1.8652 1.8652 1.5947 1.0966 1.0966 1.0802 0.5846 0.5846 0.7124
0.7124 0.8138 0.8138 0.1543 0.2141 0.2141 0.7609 0.7196 0.7196 0.0405
0.0405 0.4674 0.4674 0.5593 0.5593 0.4414 0.4414 0.4746 0.4746 0.3519
0.3519 0.2348 0.2348 0.3469 0.3469 0.4229 0.4229 0.1823 0.2458 0.2458
0.2919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2523.83552158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.68076102
PAW double counting = 9892643.11012434 -9892095.63610573
entropy T*S EENTRO = -0.03085216
eigenvalues EBANDS = -720.07223716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 757.08951544 eV
energy without entropy = 757.12036760 energy(sigma->0) = 757.09979949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2133583E+00 (-0.4382995E+00)
number of electron 136.0000034 magnetization 3.4075646
augmentation part -7.6195926 magnetization 0.1813361
Broyden mixing:
rms(total) = 0.26925E+02 rms(broyden)= 0.26925E+02
rms(prec ) = 0.26935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
2.1826 1.8656 1.8656 1.6317 1.0501 1.0501 0.5540 0.5540 0.7649 0.7649
0.9302 0.9302 0.8213 0.8213 0.1785 0.7167 0.7167 0.2134 0.2134 0.4631
0.4631 0.0492 0.0492 0.3570 0.3570 0.5503 0.5503 0.4436 0.4436 0.4918
0.4918 0.3877 0.3877 0.1941 0.1941 0.2827 0.2827 0.2005 0.2005 0.2965
0.4027 0.4271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2523.90032013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.71568834
PAW double counting = 9836712.91805703 -9836165.44261387
entropy T*S EENTRO = -0.02284953
eigenvalues EBANDS = -720.19529675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 756.87615714 eV
energy without entropy = 756.89900667 energy(sigma->0) = 756.88377365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.9266725E+00 (-0.1245392E+00)
number of electron 136.0000034 magnetization 3.4022074
augmentation part -7.6147509 magnetization -0.0699549
Broyden mixing:
rms(total) = 0.26478E+02 rms(broyden)= 0.26478E+02
rms(prec ) = 0.26487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6072
2.1224 2.1224 1.7952 1.4900 1.0081 1.0081 0.8372 0.8372 0.4147 0.4147
0.2295 0.8995 0.8995 0.4046 0.4046 0.8311 0.8311 0.6948 0.6948 0.0353
0.0353 0.4622 0.4622 0.5635 0.5635 0.3964 0.3964 0.5062 0.5062 0.4542
0.4542 0.1371 0.1371 0.4029 0.4029 0.2395 0.2395 0.4263 0.3882 0.1767
0.2427 0.2427 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2524.40248473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.26429546
PAW double counting = 9811295.36033410 -9810747.88137287
entropy T*S EENTRO = -0.02718773
eigenvalues EBANDS = -719.21703237
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 757.80282969 eV
energy without entropy = 757.83001741 energy(sigma->0) = 757.81189226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2192945E+00 (-0.2564842E-01)
number of electron 136.0000034 magnetization 3.4010530
augmentation part -7.6168925 magnetization -0.0204462
Broyden mixing:
rms(total) = 0.26908E+02 rms(broyden)= 0.26908E+02
rms(prec ) = 0.26918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6027
2.1883 1.9249 1.9249 1.5055 1.0324 1.0324 0.8110 0.8110 0.3937 0.3937
0.2311 0.8597 0.8597 0.8424 0.8424 0.3905 0.3905 0.6951 0.6951 0.2559
0.2559 0.0500 0.0500 0.4696 0.4696 0.5617 0.5617 0.2923 0.2923 0.4544
0.4544 0.4941 0.4941 0.3706 0.3706 0.4068 0.4068 0.4264 0.3893 0.1865
0.1865 0.2409 0.2409 0.3111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2524.80155844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38267153
PAW double counting = 9828028.19222133 -9827480.71947586
entropy T*S EENTRO = -0.03283733
eigenvalues EBANDS = -718.90701176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 757.58353516 eV
energy without entropy = 757.61637248 energy(sigma->0) = 757.59448093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2472
total energy-change (2. order) :-0.8756010E-02 (-0.3016400E-02)
number of electron 136.0000034 magnetization 2.8954062
augmentation part -7.6174656 magnetization -0.5258341
Broyden mixing:
rms(total) = 0.26957E+02 rms(broyden)= 0.26957E+02
rms(prec ) = 0.26966E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5889
1.9084 1.9084 1.6059 1.5347 1.0023 1.0023 1.0637 1.0637 0.2987 0.2987
0.7603 0.7277 0.7277 0.0859 0.0859 0.5019 0.5019 0.2211 0.2211 0.5793
0.5793 0.6134 0.6134 0.5455 0.5455 0.4596 0.4596 0.1031 0.1031 0.1701
0.1701 0.4244 0.4244 0.2931 0.2931 0.3335 0.3335 0.2359 0.2988 0.4560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2524.81610870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.38956403
PAW double counting = 9828393.01728737 -9827845.54462558
entropy T*S EENTRO = -0.03291492
eigenvalues EBANDS = -718.89416374
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 757.57477915 eV
energy without entropy = 757.60769407 energy(sigma->0) = 757.58575079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3835560E+01 (-0.1191534E+01)
number of electron 136.0000034 magnetization 2.8035974
augmentation part -7.6114257 magnetization 0.0961927
Broyden mixing:
rms(total) = 0.24271E+02 rms(broyden)= 0.24271E+02
rms(prec ) = 0.24295E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.9124 1.9124 1.5709 1.5141 1.0670 1.0670 1.0844 1.0844 0.3064 0.3064
0.1148 0.1148 0.7550 0.7550 0.2663 0.2663 0.5161 0.5161 0.5921 0.5921
0.7005 0.5572 0.5572 0.5925 0.5925 0.4399 0.4399 0.0835 0.2920 0.2920
0.1366 0.1811 0.1811 0.4767 0.4200 0.4200 0.3524 0.3524 0.2695 0.3069
0.3069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2530.06235526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.44777942
PAW double counting = 10065791.97025703-10065244.58340646
entropy T*S EENTRO = -0.04021828
eigenvalues EBANDS = -715.33214714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.73921921 eV
energy without entropy = 753.77943749 energy(sigma->0) = 753.75262531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.7486844E+00 (-0.8852068E+00)
number of electron 136.0000034 magnetization 2.7020994
augmentation part -7.5978208 magnetization 0.3771772
Broyden mixing:
rms(total) = 0.22384E+02 rms(broyden)= 0.22384E+02
rms(prec ) = 0.22391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
1.9269 1.9269 1.6075 1.5341 1.0980 1.0980 1.0923 1.0923 0.3079 0.3079
0.1164 0.1164 0.8537 0.7902 0.7902 0.5982 0.5982 0.2831 0.2831 0.2468
0.2468 0.1003 0.1003 0.5464 0.5464 0.5248 0.5248 0.6031 0.6031 0.6044
0.5815 0.2071 0.2071 0.4015 0.4015 0.2226 0.2905 0.2905 0.3567 0.3567
0.3899 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2530.05131163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.53775307
PAW double counting = 10077365.34164881-10076818.06851822
entropy T*S EENTRO = 0.00052759
eigenvalues EBANDS = -714.43155866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.48790357 eV
energy without entropy = 754.48737598 energy(sigma->0) = 754.48772770
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1490722E+00 (-0.3091029E+00)
number of electron 136.0000034 magnetization 2.5417064
augmentation part -7.6114646 magnetization 0.1357587
Broyden mixing:
rms(total) = 0.22553E+02 rms(broyden)= 0.22553E+02
rms(prec ) = 0.22560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
1.8975 1.8975 1.1331 1.1331 1.5545 1.4950 1.3957 0.3111 0.3111 0.9826
0.8636 0.8636 0.1313 0.1313 0.8200 0.2632 0.2632 0.5490 0.5490 0.6140
0.6140 0.7150 0.6002 0.5856 0.5856 0.5212 0.5212 0.3585 0.3585 0.4190
0.4190 0.1477 0.1477 0.0977 0.1192 0.4744 0.3405 0.3405 0.4021 0.2641
0.2641 0.3226 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2528.12602646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.43275363
PAW double counting = 10075241.08061105-10074693.86794558
entropy T*S EENTRO = -0.02668048
eigenvalues EBANDS = -716.52324231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.33883134 eV
energy without entropy = 754.36551182 energy(sigma->0) = 754.34772483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1344315E+01 (-0.3561844E+00)
number of electron 136.0000034 magnetization 2.5233328
augmentation part -7.6110568 magnetization 0.2648292
Broyden mixing:
rms(total) = 0.21805E+02 rms(broyden)= 0.21805E+02
rms(prec ) = 0.21812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6236
2.0143 2.0143 1.5754 1.5754 1.0850 1.0850 1.2217 1.0923 1.0180 1.0180
0.3370 0.3370 0.1435 0.1435 0.7408 0.7408 0.5983 0.5983 0.2743 0.2743
0.6780 0.6780 0.5677 0.5677 0.5953 0.5809 0.5809 0.4722 0.4722 0.0892
0.0892 0.1568 0.1568 0.2844 0.2844 0.3940 0.3940 0.4853 0.4289 0.3953
0.3953 0.2690 0.2690 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2529.57790364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.44821021
PAW double counting = 10168898.61485260-10168351.58351989
entropy T*S EENTRO = 0.00590605
eigenvalues EBANDS = -714.56284683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.68314683 eV
energy without entropy = 755.67724078 energy(sigma->0) = 755.68117815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2645718E+01 (-0.7657931E+00)
number of electron 136.0000034 magnetization 2.5017617
augmentation part -7.6138289 magnetization -0.1587588
Broyden mixing:
rms(total) = 0.19543E+02 rms(broyden)= 0.19543E+02
rms(prec ) = 0.19552E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.4843 1.9389 1.6030 1.6030 1.1072 1.1072 0.9506 0.9506 0.9114 0.9114
0.8075 0.8075 0.1342 0.2468 0.2468 0.1514 0.1514 0.6442 0.6442 0.2996
0.2996 0.0321 0.5823 0.5823 0.5518 0.5518 0.4576 0.4576 0.4663 0.4663
0.1617 0.1617 0.3206 0.3206 0.3060 0.3060 0.2239 0.2611 0.3759 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2529.59911053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.53667841
PAW double counting = 10274634.06902865-10274087.16908344
entropy T*S EENTRO = -0.00446315
eigenvalues EBANDS = -713.66569700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 758.32886486 eV
energy without entropy = 758.33332801 energy(sigma->0) = 758.33035258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.6745087E+01 (-0.2491877E+01)
number of electron 136.0000033 magnetization 2.3691194
augmentation part -7.5564690 magnetization 1.0234581
Broyden mixing:
rms(total) = 0.18580E+02 rms(broyden)= 0.18580E+02
rms(prec ) = 0.18627E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.1582 2.1582 1.8650 1.1616 1.1616 1.2282 1.2282 0.7757 0.7757 0.9020
0.9020 0.1349 0.2534 0.2534 0.1541 0.1541 0.8152 0.8152 0.2998 0.2998
0.6304 0.6304 0.0345 0.6335 0.6335 0.1609 0.1609 0.3430 0.3430 0.4658
0.4658 0.5426 0.5426 0.2389 0.2389 0.4172 0.4172 0.3205 0.3205 0.3273
0.4054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2531.70818619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.26619258
PAW double counting = 10495586.51113863-10495039.41992854
entropy T*S EENTRO = 0.02928311
eigenvalues EBANDS = -714.79720495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 751.58377822 eV
energy without entropy = 751.55449510 energy(sigma->0) = 751.57401718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.2539350E+01 (-0.1666121E+01)
number of electron 136.0000035 magnetization 2.2853477
augmentation part -7.6097930 magnetization 0.8068048
Broyden mixing:
rms(total) = 0.19739E+02 rms(broyden)= 0.19739E+02
rms(prec ) = 0.19746E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6324
2.2149 1.9745 1.9745 1.4433 1.4433 1.1050 1.1050 0.9157 0.9157 0.7511
0.7511 0.8676 0.8676 0.1266 0.2456 0.2456 0.1245 0.1245 0.2997 0.2997
0.0281 0.6362 0.6362 0.6493 0.6493 0.1842 0.1842 0.2145 0.2145 0.4139
0.4139 0.3605 0.3605 0.5228 0.5228 0.3022 0.3022 0.4437 0.4437 0.5159
0.3934 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.52438228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.66299516
PAW double counting = 10548898.73515281-10548351.61547734
entropy T*S EENTRO = 0.02449107
eigenvalues EBANDS = -709.06852944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.12312841 eV
energy without entropy = 754.09863734 energy(sigma->0) = 754.11496472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2750554E+00 (-0.2549293E+00)
number of electron 136.0000034 magnetization 2.2342776
augmentation part -7.6122511 magnetization 1.2990593
Broyden mixing:
rms(total) = 0.19478E+02 rms(broyden)= 0.19478E+02
rms(prec ) = 0.19485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6358
2.2285 2.2285 1.8466 1.4614 1.4614 1.0840 1.0840 0.7931 0.7931 0.9343
0.9343 0.8454 0.8454 0.2939 0.2939 0.1094 0.0865 0.0865 0.2941 0.2941
0.6251 0.6251 0.6447 0.6447 0.6653 0.0637 0.1054 0.4420 0.4420 0.2914
0.2914 0.1849 0.2242 0.3027 0.3027 0.3713 0.3713 0.4233 0.4233 0.4816
0.4816 0.5098 0.4240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.50403725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.77187557
PAW double counting = 10582848.56614628-10582301.43069924
entropy T*S EENTRO = 0.02409639
eigenvalues EBANDS = -709.27042632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.84807304 eV
energy without entropy = 753.82397665 energy(sigma->0) = 753.84004091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.1783388E+00 (-0.3915196E-01)
number of electron 136.0000034 magnetization 2.3062080
augmentation part -7.6170027 magnetization 1.5335175
Broyden mixing:
rms(total) = 0.19517E+02 rms(broyden)= 0.19517E+02
rms(prec ) = 0.19524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
2.1822 1.9112 1.9112 1.8739 1.2385 0.9737 0.9737 1.0239 1.0239 0.9383
0.9383 0.1829 0.7357 0.7357 0.1785 0.1785 0.7718 0.7718 0.0669 0.0306
0.2884 0.2884 0.7051 0.6247 0.6247 0.1080 0.1080 0.2750 0.2750 0.4557
0.4557 0.3461 0.3461 0.2351 0.3020 0.3020 0.3594 0.3594 0.5019 0.5019
0.5147 0.4415 0.4415 0.4226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2536.01860522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.66394277
PAW double counting = 10578191.06258215-10577643.92706664
entropy T*S EENTRO = 0.02566768
eigenvalues EBANDS = -708.68709210
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.02641186 eV
energy without entropy = 754.00074417 energy(sigma->0) = 754.01785596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.9377293E-01 (-0.1002984E-01)
number of electron 136.0000034 magnetization 2.5151990
augmentation part -7.6161053 magnetization 1.7683169
Broyden mixing:
rms(total) = 0.19400E+02 rms(broyden)= 0.19400E+02
rms(prec ) = 0.19406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
2.2168 1.8040 1.8040 1.6237 1.1087 1.1087 1.2045 0.9153 0.9153 0.9387
0.6804 0.6804 0.1297 0.0914 0.1447 0.1447 0.0132 0.2821 0.2821 0.3687
0.3687 0.1064 0.7149 0.2699 0.2699 0.6526 0.6526 0.6119 0.6119 0.5095
0.5095 0.5141 0.5141 0.4984 0.4197 0.4197 0.3080 0.3080 0.3469 0.3171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.49851946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.74989083
PAW double counting = 10595790.31072030-10595243.15099322
entropy T*S EENTRO = 0.02080084
eigenvalues EBANDS = -709.23434744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.93263893 eV
energy without entropy = 753.91183809 energy(sigma->0) = 753.92570531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.8774522E-01 (-0.5204252E-01)
number of electron 136.0000034 magnetization 2.5201100
augmentation part -7.6180696 magnetization 1.7634405
Broyden mixing:
rms(total) = 0.18785E+02 rms(broyden)= 0.18785E+02
rms(prec ) = 0.18791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6465
2.2279 1.9951 1.7903 1.7903 1.3021 1.1305 1.1305 0.9576 0.9576 0.6855
0.6855 0.1223 0.1223 0.8121 0.8121 0.0771 0.0771 0.0061 0.2815 0.2815
0.3813 0.3813 0.1164 0.6986 0.6620 0.6620 0.2446 0.2446 0.4983 0.4983
0.5804 0.5804 0.4085 0.4085 0.5624 0.3132 0.3132 0.3313 0.4070 0.4980
0.4702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.40049176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.87278421
PAW double counting = 10572319.26593536-10571772.05409991
entropy T*S EENTRO = 0.01512810
eigenvalues EBANDS = -709.16817217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.02038414 eV
energy without entropy = 754.00525604 energy(sigma->0) = 754.01534144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8657127E-01 (-0.1276538E-01)
number of electron 136.0000034 magnetization 2.5190878
augmentation part -7.6185612 magnetization 1.8383468
Broyden mixing:
rms(total) = 0.18712E+02 rms(broyden)= 0.18712E+02
rms(prec ) = 0.18718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6403
2.2277 2.0034 1.7104 1.7104 1.4108 1.1744 1.1744 0.8048 0.8048 0.7000
0.7000 0.1191 0.1191 0.0382 0.0660 0.0660 0.8146 0.8146 0.7538 0.7538
0.3739 0.3739 0.2251 0.2251 0.1119 0.7131 0.2279 0.2279 0.6020 0.6020
0.5036 0.5036 0.3010 0.3010 0.4124 0.4124 0.3312 0.3875 0.5650 0.5650
0.4958 0.4663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.10969637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.79991898
PAW double counting = 10569471.36371006-10568924.15400308
entropy T*S EENTRO = 0.01721776
eigenvalues EBANDS = -709.44522272
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.10695542 eV
energy without entropy = 754.08973766 energy(sigma->0) = 754.10121617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.1712589E-01 (-0.1171996E-02)
number of electron 136.0000034 magnetization 2.3134590
augmentation part -7.6181227 magnetization 1.6187529
Broyden mixing:
rms(total) = 0.18704E+02 rms(broyden)= 0.18704E+02
rms(prec ) = 0.18711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6371
2.3314 2.0566 1.6684 1.6684 1.4740 1.1263 1.1263 0.9554 0.9554 0.6705
0.6705 0.1076 0.1076 0.8341 0.8341 0.0870 0.0870 0.1959 0.1959 0.0257
0.3837 0.3837 0.7542 0.7542 0.1466 0.1466 0.2505 0.2505 0.6649 0.6034
0.6034 0.5157 0.5157 0.3055 0.3055 0.4134 0.4134 0.5713 0.5713 0.5001
0.3252 0.4017 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.10389693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.80860275
PAW double counting = 10570382.93580721-10569835.72639291
entropy T*S EENTRO = 0.01667767
eigenvalues EBANDS = -709.45863151
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.08982953 eV
energy without entropy = 754.07315186 energy(sigma->0) = 754.08427030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.4611918E+00 (-0.1113656E+00)
number of electron 136.0000035 magnetization 2.1496304
augmentation part -7.6189169 magnetization 1.8897547
Broyden mixing:
rms(total) = 0.18830E+02 rms(broyden)= 0.18830E+02
rms(prec ) = 0.18838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
2.5702 2.3038 1.6453 1.6453 1.4715 1.2107 1.2107 1.1571 1.1571 0.1067
0.1034 0.0645 0.0645 0.5972 0.5972 0.8220 0.8220 0.2342 0.2342 0.4438
0.4438 0.0774 0.7472 0.7472 0.5613 0.5613 0.7141 0.2198 0.2198 0.2710
0.2710 0.2412 0.5089 0.5089 0.5867 0.5867 0.3478 0.3478 0.3446 0.3876
0.5975 0.4520 0.5374 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.03290648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.54425587
PAW double counting = 10548823.80597733-10548276.61660048
entropy T*S EENTRO = 0.03603757
eigenvalues EBANDS = -709.33209953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.55102128 eV
energy without entropy = 754.51498372 energy(sigma->0) = 754.53900876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1005526E+01 (-0.1322995E+00)
number of electron 136.0000035 magnetization 1.6643640
augmentation part -7.6191195 magnetization 1.6377604
Broyden mixing:
rms(total) = 0.19003E+02 rms(broyden)= 0.19003E+02
rms(prec ) = 0.19010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.6881 1.8153 1.8153 1.2047 1.2047 1.1353 1.1353 1.0813 0.8635 0.8635
0.9388 0.7731 0.7731 0.0870 0.0870 0.0642 0.0642 0.2680 0.2680 0.7246
0.7246 0.7038 0.5636 0.5636 0.1056 0.1056 0.5689 0.5689 0.4023 0.4023
0.2459 0.2459 0.4911 0.2941 0.2941 0.2655 0.4236 0.4236 0.3567 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.84805458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.81619809
PAW double counting = 10538380.67331576-10537833.48413854
entropy T*S EENTRO = 0.04381206
eigenvalues EBANDS = -708.24705835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.55654699 eV
energy without entropy = 755.51273494 energy(sigma->0) = 755.54194297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.5337148E+01 (-0.1252413E+01)
number of electron 136.0000035 magnetization 1.7193023
augmentation part -7.6076159 magnetization 1.6741419
Broyden mixing:
rms(total) = 0.18216E+02 rms(broyden)= 0.18216E+02
rms(prec ) = 0.18223E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.8074 1.8536 1.8536 1.2214 1.2214 1.2674 1.2674 1.0500 1.0500 0.8232
0.8232 0.0876 0.0876 0.2981 0.2981 0.0750 0.0750 0.6003 0.6003 0.7839
0.6921 0.6921 0.7174 0.7174 0.6521 0.0919 0.1398 0.1398 0.3855 0.3855
0.5434 0.5434 0.2256 0.3933 0.3933 0.2751 0.3411 0.3411 0.4525 0.3917
0.3917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2538.52199657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.12602278
PAW double counting = 10396805.42697426-10396258.35845984
entropy T*S EENTRO = 0.02638002
eigenvalues EBANDS = -703.78804852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 760.89369532 eV
energy without entropy = 760.86731530 energy(sigma->0) = 760.88490198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.5464056E+01 (-0.9471903E+00)
number of electron 136.0000034 magnetization 1.6997918
augmentation part -7.6088190 magnetization 1.3963278
Broyden mixing:
rms(total) = 0.17660E+02 rms(broyden)= 0.17660E+02
rms(prec ) = 0.17669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.7422 1.9855 1.7621 1.3937 1.3937 1.2159 1.2159 1.1652 0.9527 0.9527
1.0427 0.0893 0.0893 0.3401 0.3401 0.6581 0.6581 0.0714 0.0714 0.6975
0.6975 0.7072 0.7072 0.1006 0.1006 0.6943 0.6717 0.3871 0.3871 0.1919
0.1919 0.4239 0.4239 0.2624 0.3151 0.3151 0.3499 0.3499 0.5345 0.5345
0.4957 0.5376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.21322567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.00769525
PAW double counting = 10291505.69873054-10290958.60615379
entropy T*S EENTRO = 0.03581675
eigenvalues EBANDS = -708.71270228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.42963904 eV
energy without entropy = 755.39382229 energy(sigma->0) = 755.41770013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1257184E+01 (-0.3172957E+00)
number of electron 136.0000034 magnetization 1.5826078
augmentation part -7.6055226 magnetization 0.8973854
Broyden mixing:
rms(total) = 0.18499E+02 rms(broyden)= 0.18499E+02
rms(prec ) = 0.18509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.8209 2.0157 1.7191 1.4534 1.4534 1.2269 1.2269 1.2115 1.0135 1.0135
1.0289 0.0910 0.0910 0.6440 0.6440 0.7106 0.7106 0.6496 0.6496 0.6970
0.6702 0.5664 0.5664 0.2699 0.2699 0.0917 0.0917 0.0470 0.3648 0.3648
0.1608 0.1897 0.1897 0.5609 0.5609 0.4504 0.4504 0.2655 0.3394 0.3394
0.4324 0.3763 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.47425783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -276.89783572
PAW double counting = 10310902.13990247-10310355.02315999
entropy T*S EENTRO = 0.04400947
eigenvalues EBANDS = -708.85107204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.17245511 eV
energy without entropy = 754.12844564 energy(sigma->0) = 754.15778529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1659431E+00 (-0.1778764E+00)
number of electron 136.0000034 magnetization 1.4267170
augmentation part -7.6053554 magnetization 0.8845906
Broyden mixing:
rms(total) = 0.19706E+02 rms(broyden)= 0.19706E+02
rms(prec ) = 0.19711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.9060 2.0128 1.7767 1.5400 1.5400 1.2359 1.2359 1.2720 1.0500 1.0500
0.9932 0.1024 0.1024 0.3447 0.3447 0.0198 0.1316 0.1316 0.6174 0.6174
0.6792 0.6792 0.1551 0.1551 0.6637 0.6637 0.7027 0.6859 0.6305 0.6305
0.4575 0.4575 0.3212 0.3212 0.5650 0.5650 0.2172 0.2622 0.3225 0.3225
0.4125 0.4125 0.4379 0.4379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2537.07525191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.06549138
PAW double counting = 10339085.09791119-10338537.97297039
entropy T*S EENTRO = 0.01359850
eigenvalues EBANDS = -707.22615274
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.00651201 eV
energy without entropy = 753.99291351 energy(sigma->0) = 754.00197918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4116066E+00 (-0.1147299E+00)
number of electron 136.0000034 magnetization 1.0745492
augmentation part -7.6087447 magnetization 0.3924547
Broyden mixing:
rms(total) = 0.20193E+02 rms(broyden)= 0.20193E+02
rms(prec ) = 0.20198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6858
2.8773 1.8843 1.4363 1.4363 1.4708 1.3310 1.3310 1.1875 0.9097 0.9097
0.7589 0.7589 0.7992 0.7992 0.5942 0.5942 0.0908 0.0908 0.7426 0.7426
0.0595 0.0595 0.1150 0.1150 0.2272 0.2272 0.1869 0.1869 0.6659 0.3506
0.3506 0.5893 0.5893 0.5213 0.5213 0.4536 0.3928 0.3928 0.3403 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2537.71998441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.27682400
PAW double counting = 10372876.86387604-10372329.69485273
entropy T*S EENTRO = 0.03251031
eigenvalues EBANDS = -706.84468858
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.59490537 eV
energy without entropy = 753.56239506 energy(sigma->0) = 753.58406860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2378078E+00 (-0.2201884E+00)
number of electron 136.0000035 magnetization 1.2026672
augmentation part -7.6157120 magnetization 1.1005122
Broyden mixing:
rms(total) = 0.20705E+02 rms(broyden)= 0.20705E+02
rms(prec ) = 0.20709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
2.8797 1.8844 1.4413 1.4413 1.6050 1.4350 1.4350 1.1811 0.8914 0.8914
0.6853 0.6853 0.0844 0.0844 0.6140 0.6140 0.8024 0.8024 0.7846 0.7846
0.0656 0.0656 0.1064 0.1064 0.2421 0.2421 0.1905 0.1905 0.7182 0.3423
0.3423 0.6375 0.5717 0.5717 0.5532 0.5532 0.4457 0.3978 0.3978 0.3446
0.3446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2538.97631274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.16628207
PAW double counting = 10404998.91882575-10404451.71988969
entropy T*S EENTRO = 0.04919709
eigenvalues EBANDS = -705.98330954
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 753.35709755 eV
energy without entropy = 753.30790046 energy(sigma->0) = 753.34069852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.7439668E+00 (-0.4315750E+00)
number of electron 136.0000035 magnetization 1.1614787
augmentation part -7.6115587 magnetization 0.8592144
Broyden mixing:
rms(total) = 0.18554E+02 rms(broyden)= 0.18554E+02
rms(prec ) = 0.18559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.8822 1.9334 1.4424 1.4424 1.6530 1.4626 1.4626 1.2031 0.9766 0.9766
0.7012 0.7012 0.9155 0.9155 0.1180 0.5984 0.5984 0.7684 0.7684 0.0440
0.1221 0.1221 0.7196 0.0836 0.1157 0.1157 0.2367 0.2367 0.6147 0.6147
0.6285 0.5779 0.5303 0.5303 0.3468 0.3468 0.2883 0.2883 0.4391 0.3810
0.3810 0.3503
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2538.03396539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.00496514
PAW double counting = 10400179.48537930-10399632.33602927
entropy T*S EENTRO = 0.05194921
eigenvalues EBANDS = -706.29617315
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 754.10106431 eV
energy without entropy = 754.04911510 energy(sigma->0) = 754.08374791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.1894733E+01 (-0.1092449E+01)
number of electron 136.0000034 magnetization 1.1448681
augmentation part -7.6067516 magnetization 0.6666875
Broyden mixing:
rms(total) = 0.18231E+02 rms(broyden)= 0.18231E+02
rms(prec ) = 0.18236E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
2.9417 1.8710 1.4660 1.4660 1.6654 1.4564 1.4564 1.4115 0.7667 0.7667
1.0303 0.9127 0.9127 0.9737 0.6058 0.6058 0.0766 0.1311 0.1311 0.0314
0.7319 0.7319 0.0994 0.0994 0.2881 0.2881 0.1882 0.1882 0.7210 0.3172
0.3172 0.6320 0.6320 0.6211 0.5136 0.5136 0.5589 0.5589 0.3421 0.3421
0.4006 0.4006 0.4462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2537.63097980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -275.63145105
PAW double counting = 10326441.66308954-10325894.51449852
entropy T*S EENTRO = 0.04129717
eigenvalues EBANDS = -706.16652871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 755.99579738 eV
energy without entropy = 755.95450021 energy(sigma->0) = 755.98203166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5329120E+01 (-0.1315021E+01)
number of electron 136.0000035 magnetization 0.9419565
augmentation part -7.6160316 magnetization 0.6855939
Broyden mixing:
rms(total) = 0.18678E+02 rms(broyden)= 0.18678E+02
rms(prec ) = 0.18682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7244
2.9897 2.1235 1.7698 1.4498 1.4498 1.4695 1.3738 1.3738 0.8326 0.8326
1.0559 1.0559 0.9030 0.9030 0.6543 0.6543 0.0782 0.1180 0.1180 0.0261
0.3311 0.3311 0.1064 0.1064 0.7457 0.7457 0.2105 0.2105 0.5751 0.5751
0.7038 0.7038 0.3354 0.3354 0.6007 0.6007 0.3446 0.3446 0.3586 0.3586
0.5688 0.5034 0.5034 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2535.05652545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.24155825
PAW double counting = 10288773.17819521-10288226.00563155
entropy T*S EENTRO = 0.04676142
eigenvalues EBANDS = -706.83119289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 761.32491725 eV
energy without entropy = 761.27815582 energy(sigma->0) = 761.30933011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5776729E+01 (-0.6740083E+00)
number of electron 136.0000034 magnetization -0.0918318
augmentation part -7.6105815 magnetization -0.1190975
Broyden mixing:
rms(total) = 0.17756E+02 rms(broyden)= 0.17756E+02
rms(prec ) = 0.17762E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
2.4995 2.1098 1.4065 1.4065 1.6129 1.6129 1.3797 1.3797 0.1935 0.9952
0.9952 0.8896 0.8151 0.8151 0.0284 0.7672 0.7672 0.1741 0.1741 0.1218
0.1218 0.1093 0.3804 0.3804 0.5029 0.5029 0.6371 0.6371 0.6092 0.5176
0.5176 0.3355 0.3355 0.5610 0.5127 0.4491 0.3869 0.3869 0.3210 0.3431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2536.53477432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.54645575
PAW double counting = 10288891.31788930-10288344.16140359
entropy T*S EENTRO = 0.03539910
eigenvalues EBANDS = -704.24387718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.10164630 eV
energy without entropy = 767.06624721 energy(sigma->0) = 767.08984660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.2799711E+02 (-0.5366640E+01)
number of electron 136.0000034 magnetization -0.0737580
augmentation part -7.5786667 magnetization 0.0390185
Broyden mixing:
rms(total) = 0.15169E+02 rms(broyden)= 0.15169E+02
rms(prec ) = 0.15175E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.5207 2.0800 1.4164 1.4164 1.6381 1.6381 1.3976 1.3976 0.9966 0.9966
0.1953 0.7888 0.7888 0.8538 0.0303 0.1835 0.1835 0.4515 0.4515 0.1046
0.1046 0.7493 0.7493 0.5558 0.5558 0.6578 0.6578 0.1534 0.6109 0.3334
0.3334 0.2845 0.2845 0.5354 0.5354 0.3598 0.4152 0.4152 0.4944 0.4944
0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2536.31214634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.19824589
PAW double counting = 10260484.17652022-10259937.59961291
entropy T*S EENTRO = 0.00059575
eigenvalues EBANDS = -700.20321913
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 795.09876044 eV
energy without entropy = 795.09816469 energy(sigma->0) = 795.09856185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1903861E+02 (-0.1962528E+01)
number of electron 136.0000033 magnetization -0.3042792
augmentation part -7.5262309 magnetization -0.4778459
Broyden mixing:
rms(total) = 0.13499E+02 rms(broyden)= 0.13499E+02
rms(prec ) = 0.13509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7165
2.4384 2.0797 1.3761 1.3761 1.6423 1.6423 1.4467 1.4467 1.0016 1.0016
0.7609 0.7609 0.1907 0.7639 0.7639 0.7996 0.7996 0.7630 0.0293 0.2028
0.2028 0.7149 0.5787 0.5787 0.1128 0.1128 0.4314 0.4314 0.1485 0.3154
0.3154 0.5628 0.5628 0.5561 0.2756 0.2986 0.4873 0.4873 0.3555 0.4157
0.4157 0.4445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2541.79342135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.66374658
PAW double counting = 10321614.72861044-10321067.95391055
entropy T*S EENTRO = 0.01719783
eigenvalues EBANDS = -697.50945065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 776.06014790 eV
energy without entropy = 776.04295006 energy(sigma->0) = 776.05441529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1019267E+02 (-0.1089487E+01)
number of electron 136.0000033 magnetization -0.4571692
augmentation part -7.5526403 magnetization -0.6887955
Broyden mixing:
rms(total) = 0.12127E+02 rms(broyden)= 0.12127E+02
rms(prec ) = 0.12133E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.5170 2.0298 1.6441 1.6441 1.5314 1.5314 1.3115 1.3115 1.2996 0.8083
0.8083 0.1318 0.9156 0.9156 0.8829 0.0264 0.7553 0.7553 0.2218 0.2218
0.1094 0.1094 0.4863 0.4863 0.5067 0.5067 0.1565 0.6598 0.6598 0.2730
0.2730 0.6472 0.2457 0.6015 0.3975 0.3975 0.5471 0.5091 0.5091 0.3157
0.4006 0.4006 0.4794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2544.24106401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.28714933
PAW double counting = 10384201.56682603-10383654.74476034
entropy T*S EENTRO = -0.00922392
eigenvalues EBANDS = -696.65201846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.86747872 eV
energy without entropy = 765.87670264 energy(sigma->0) = 765.87055336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3173039E+01 (-0.1017298E+01)
number of electron 136.0000033 magnetization -0.5399295
augmentation part -7.5523582 magnetization -0.4903794
Broyden mixing:
rms(total) = 0.13449E+02 rms(broyden)= 0.13449E+02
rms(prec ) = 0.13455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.5316 2.0118 1.7104 1.3360 1.3360 1.4933 1.4933 1.5726 1.3757 0.8789
0.8789 0.9440 0.9440 0.8747 0.1883 0.1883 0.7338 0.7338 0.0275 0.0991
0.0991 0.1657 0.1657 0.5569 0.5569 0.6804 0.6804 0.4478 0.4478 0.6377
0.2587 0.2587 0.5819 0.5225 0.5225 0.2454 0.3387 0.3387 0.5074 0.5074
0.3812 0.3812 0.3810 0.3810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2544.40587536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.67165436
PAW double counting = 10377147.37220614-10376600.51032290
entropy T*S EENTRO = -0.00711121
eigenvalues EBANDS = -698.31767150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.69443955 eV
energy without entropy = 762.70155076 energy(sigma->0) = 762.69680996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) : 0.1554015E+00 (-0.8026470E-01)
number of electron 136.0000033 magnetization -1.2789735
augmentation part -7.5585645 magnetization -1.1930596
Broyden mixing:
rms(total) = 0.13655E+02 rms(broyden)= 0.13655E+02
rms(prec ) = 0.13660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6838
2.5981 1.7769 1.6013 1.6013 1.3712 1.3712 1.1394 1.1394 1.0049 1.0049
0.1485 0.6688 0.6688 0.2642 0.2642 0.8411 0.7594 0.7594 0.0239 0.6952
0.1187 0.1187 0.1975 0.1975 0.5800 0.5800 0.5967 0.5967 0.3881 0.3881
0.5047 0.5047 0.2807 0.2978 0.2978 0.3386 0.3386 0.4902 0.4165 0.4165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2544.37298231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.47741549
PAW double counting = 10383968.45575027-10383421.59008551
entropy T*S EENTRO = -0.00870859
eigenvalues EBANDS = -698.39158608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 762.84984102 eV
energy without entropy = 762.85854961 energy(sigma->0) = 762.85274388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1600
total energy-change (2. order) : 0.5778072E+01 (-0.1146143E+01)
number of electron 136.0000033 magnetization -1.1818068
augmentation part -7.5602678 magnetization -0.5152943
Broyden mixing:
rms(total) = 0.12969E+02 rms(broyden)= 0.12969E+02
rms(prec ) = 0.12974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6824
2.3725 1.7568 1.6226 1.6226 1.3947 1.3947 1.2441 1.2441 0.9138 0.9138
0.2520 0.8753 0.8753 0.2683 0.2683 0.6195 0.6195 0.0276 0.4334 0.4334
0.1252 0.1252 0.1631 0.1631 0.7162 0.7162 0.5323 0.5323 0.5941 0.5941
0.5609 0.5609 0.2793 0.2793 0.2637 0.4251 0.4251 0.4693 0.4693 0.3840
0.4468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2545.84198466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.02576542
PAW double counting = 10489620.99860093-10489074.01955973
entropy T*S EENTRO = -0.00010024
eigenvalues EBANDS = -695.71814666
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.62791297 eV
energy without entropy = 768.62801321 energy(sigma->0) = 768.62794638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1136750E+02 (-0.1957868E+01)
number of electron 136.0000033 magnetization -1.1837866
augmentation part -7.5688884 magnetization -0.5314457
Broyden mixing:
rms(total) = 0.13923E+02 rms(broyden)= 0.13923E+02
rms(prec ) = 0.13927E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
2.2635 1.8550 1.8550 1.4001 1.4001 1.3929 1.3929 1.4574 0.8897 0.8897
0.6056 0.6056 0.0894 0.2804 0.2804 0.8620 0.8620 0.0257 0.6041 0.6041
0.1115 0.1115 0.7102 0.7102 0.2380 0.2380 0.2118 0.2118 0.4598 0.4598
0.6084 0.6084 0.6089 0.5696 0.5696 0.4878 0.4878 0.2507 0.4166 0.4166
0.3399 0.3807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2546.21570808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.18614425
PAW double counting = 10640261.84775509-10639714.68764227
entropy T*S EENTRO = -0.01462512
eigenvalues EBANDS = -692.98309562
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.99540850 eV
energy without entropy = 780.01003362 energy(sigma->0) = 780.00028354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.2884519E+00 (-0.1553454E+00)
number of electron 136.0000033 magnetization -1.2692915
augmentation part -7.5647725 magnetization -0.6214174
Broyden mixing:
rms(total) = 0.13207E+02 rms(broyden)= 0.13207E+02
rms(prec ) = 0.13212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6769
2.4632 1.8726 1.6678 1.4426 1.4426 1.5191 1.3684 1.3684 0.7670 0.7670
0.3005 0.3005 0.8520 0.8520 0.6915 0.6915 0.0887 0.6555 0.6555 0.0272
0.0272 0.7439 0.1117 0.1117 0.6965 0.6409 0.5889 0.5889 0.5958 0.5958
0.4891 0.4891 0.3924 0.3924 0.2154 0.2154 0.2832 0.2832 0.2456 0.4342
0.4342 0.3690 0.3690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2546.19255790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.27252912
PAW double counting = 10636661.11951893-10636113.96221719
entropy T*S EENTRO = -0.01497628
eigenvalues EBANDS = -693.20515064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 779.70695655 eV
energy without entropy = 779.72193283 energy(sigma->0) = 779.71194864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1412314E+01 (-0.9454521E-01)
number of electron 136.0000033 magnetization -1.2121945
augmentation part -7.5632445 magnetization -0.5260782
Broyden mixing:
rms(total) = 0.13496E+02 rms(broyden)= 0.13496E+02
rms(prec ) = 0.13501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
2.5058 1.8481 1.6246 1.6246 1.4456 1.4456 1.3573 1.3573 0.7104 0.7104
0.9377 0.9377 0.1256 0.7456 0.7456 0.2804 0.2804 0.0211 0.6512 0.6512
0.7849 0.0690 0.0690 0.0880 0.2393 0.2393 0.4820 0.4820 0.6310 0.6310
0.6621 0.2650 0.2650 0.2086 0.6278 0.4571 0.4571 0.5338 0.5338 0.4054
0.4054 0.4594 0.4594 0.3673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2546.00185794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39764301
PAW double counting = 10606370.53611238-10605823.37722726
entropy T*S EENTRO = -0.01512908
eigenvalues EBANDS = -693.68448120
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 778.29464264 eV
energy without entropy = 778.30977172 energy(sigma->0) = 778.29968567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1122444E+01 (-0.2293484E+00)
number of electron 136.0000033 magnetization -2.0476615
augmentation part -7.5688721 magnetization -1.3337145
Broyden mixing:
rms(total) = 0.13055E+02 rms(broyden)= 0.13055E+02
rms(prec ) = 0.13060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6606
1.9473 1.2617 1.2617 1.5834 1.5834 0.8928 0.8928 1.1912 1.1912 1.1613
1.1613 0.8966 0.5297 0.5297 0.6890 0.6890 0.0673 0.0426 0.0118 0.1805
0.1805 0.2301 0.2301 0.1308 0.2113 0.2113 0.7056 0.7056 0.5305 0.5305
0.5870 0.5870 0.5133 0.5133 0.5485 0.5485 0.4296 0.4296 0.3705 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2546.45186054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.58630404
PAW double counting = 10655169.38669397-10654622.21663802
entropy T*S EENTRO = -0.01589869
eigenvalues EBANDS = -693.17866300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 777.17219842 eV
energy without entropy = 777.18809711 energy(sigma->0) = 777.17749798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3719842E+01 (-0.3014907E+01)
number of electron 136.0000033 magnetization -1.9184752
augmentation part -7.5877548 magnetization -0.1851271
Broyden mixing:
rms(total) = 0.14666E+02 rms(broyden)= 0.14666E+02
rms(prec ) = 0.14678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
1.9400 1.5949 1.5949 1.3071 1.3071 1.1971 1.1971 0.9428 0.9428 1.1354
1.1354 0.1022 0.8968 0.3119 0.3119 0.5845 0.5845 0.0265 0.0085 0.1534
0.1534 0.6629 0.6629 0.1264 0.2136 0.2136 0.4509 0.4509 0.6801 0.6801
0.6778 0.6778 0.5219 0.5219 0.4360 0.4360 0.5447 0.5447 0.5403 0.3705
0.4364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2545.24610367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.59509937
PAW double counting = 10753980.17538802-10753432.87968002
entropy T*S EENTRO = 0.03697869
eigenvalues EBANDS = -695.27399613
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.45235627 eV
energy without entropy = 773.41537758 energy(sigma->0) = 773.44003004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1151690E+01 (-0.5238547E+00)
number of electron 136.0000033 magnetization -1.4592406
augmentation part -7.5937369 magnetization -0.3800136
Broyden mixing:
rms(total) = 0.15551E+02 rms(broyden)= 0.15551E+02
rms(prec ) = 0.15558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
1.9010 1.9010 1.4175 1.4175 1.4787 1.2228 1.2228 0.9810 0.9810 1.1438
1.1438 1.0131 0.1373 0.5249 0.5249 0.0215 0.0037 0.1475 0.1475 0.6939
0.6939 0.5779 0.5779 0.2829 0.2829 0.1272 0.6806 0.6806 0.2096 0.2848
0.6761 0.6761 0.3691 0.4218 0.4218 0.5267 0.5267 0.4398 0.5586 0.5586
0.5173 0.5173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2543.12811316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.71866708
PAW double counting = 10834508.11265670-10833960.75617224
entropy T*S EENTRO = -0.00692367
eigenvalues EBANDS = -697.43698294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.30066636 eV
energy without entropy = 772.30759004 energy(sigma->0) = 772.30297425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.1528295E+01 (-0.1590783E+01)
number of electron 136.0000033 magnetization -0.9402077
augmentation part -7.5923730 magnetization -0.4452656
Broyden mixing:
rms(total) = 0.17827E+02 rms(broyden)= 0.17827E+02
rms(prec ) = 0.17834E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6943
2.1315 2.1315 1.3925 1.3925 1.3468 1.3468 0.9398 0.9398 1.2297 1.1372
1.1178 1.1178 0.1389 0.8404 0.8404 0.1592 0.1592 0.0147 0.0044 0.6007
0.6007 0.2198 0.2198 0.6671 0.6671 0.1657 0.1958 0.4495 0.4495 0.6626
0.6626 0.3111 0.5339 0.5339 0.5940 0.3840 0.5210 0.5210 0.4962 0.4962
0.5316 0.5316 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2544.93193443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.70386453
PAW double counting = 11063570.61307730-11063023.22196758
entropy T*S EENTRO = -0.01345151
eigenvalues EBANDS = -695.14776695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.82896104 eV
energy without entropy = 773.84241255 energy(sigma->0) = 773.83344488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4821043E+00 (-0.9758005E+00)
number of electron 136.0000033 magnetization -0.8209096
augmentation part -7.5917469 magnetization -0.8144207
Broyden mixing:
rms(total) = 0.19371E+02 rms(broyden)= 0.19371E+02
rms(prec ) = 0.19376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.1672 2.1672 1.3617 1.3617 1.5761 1.5761 1.1766 1.1766 0.9131 0.9131
1.0483 1.0483 0.1325 0.6711 0.6711 0.8450 0.8450 0.0104 0.0104 0.1397
0.1397 0.6503 0.6503 0.1296 0.2051 0.2051 0.6408 0.6408 0.4962 0.4962
0.6688 0.6688 0.2754 0.4040 0.4040 0.3500 0.5977 0.5174 0.5174 0.4745
0.4745 0.5247 0.5002 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2544.05265429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.36571816
PAW double counting = 11215987.92315915-11215440.58993765
entropy T*S EENTRO = -0.02370202
eigenvalues EBANDS = -695.77915899
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.34685678 eV
energy without entropy = 773.37055880 energy(sigma->0) = 773.35475745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.2857885E+01 (-0.3009897E+00)
number of electron 136.0000034 magnetization -2.2457471
augmentation part -7.5875572 magnetization -2.3263693
Broyden mixing:
rms(total) = 0.19853E+02 rms(broyden)= 0.19853E+02
rms(prec ) = 0.19858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.0370 1.6571 1.5489 1.5489 1.2237 1.2237 1.2915 1.0951 1.0951 0.6296
0.6296 0.0389 0.0389 0.6909 0.6909 0.8114 0.8114 0.8733 0.0683 0.0683
0.8280 0.1935 0.2447 0.2447 0.3049 0.3049 0.5199 0.5199 0.6919 0.6919
0.4732 0.4732 0.6285 0.5707 0.5707 0.4204 0.5474 0.5158 0.5158 0.4607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2545.55576705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.59870883
PAW double counting = 11252486.28735620-11251939.02012186
entropy T*S EENTRO = 0.00022024
eigenvalues EBANDS = -694.85887551
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.48897194 eV
energy without entropy = 770.48875169 energy(sigma->0) = 770.48889852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1658395E+01 (-0.1473264E+02)
number of electron 136.0000034 magnetization -2.1399956
augmentation part -7.5769512 magnetization -0.5422176
Broyden mixing:
rms(total) = 0.11692E+02 rms(broyden)= 0.11692E+02
rms(prec ) = 0.11713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
1.9908 1.7161 1.7161 1.3586 1.3586 1.5231 1.2810 1.1015 1.1015 0.6393
0.6393 0.0446 0.0446 0.6771 0.6771 0.8011 0.8011 0.8470 0.8360 0.7360
0.7360 0.0401 0.0832 0.1980 0.3013 0.3013 0.2753 0.2753 0.5116 0.5116
0.4722 0.4722 0.6430 0.4110 0.4378 0.5737 0.5737 0.5285 0.5285 0.5473
0.5358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2546.65666935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.67206132
PAW double counting = 10029361.24913494-10028814.28556148
entropy T*S EENTRO = -0.04696532
eigenvalues EBANDS = -692.99216938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.83057684 eV
energy without entropy = 768.87754216 energy(sigma->0) = 768.84623195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.4391689E+01 (-0.8967002E+01)
number of electron 136.0000034 magnetization -1.8989235
augmentation part -7.6169235 magnetization -0.5328497
Broyden mixing:
rms(total) = 0.18427E+02 rms(broyden)= 0.18427E+02
rms(prec ) = 0.18437E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.8916 1.8916 1.6088 1.6088 1.3964 1.3964 1.3114 0.6706 0.6706 1.0218
1.0218 0.9792 0.9792 0.7008 0.7008 0.0468 0.0468 0.7885 0.7885 0.0361
0.0830 0.8203 0.3148 0.3148 0.1853 0.2767 0.2767 0.5114 0.5114 0.6769
0.6769 0.6532 0.4777 0.4777 0.3978 0.4845 0.4845 0.5343 0.5343 0.4569
0.5501 0.5344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2550.47589801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.26140953
PAW double counting = 10053905.61095689-10053358.50049389
entropy T*S EENTRO = -0.01461140
eigenvalues EBANDS = -688.37114669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.22226612 eV
energy without entropy = 773.23687752 energy(sigma->0) = 773.22713658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.9511423E+01 (-0.4578362E+01)
number of electron 136.0000033 magnetization -2.1032685
augmentation part -7.6357620 magnetization -0.2671177
Broyden mixing:
rms(total) = 0.18350E+02 rms(broyden)= 0.18350E+02
rms(prec ) = 0.18365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7257
2.6138 1.9637 1.6775 1.6775 1.1644 1.1644 1.3530 1.2487 0.7337 0.7337
1.0354 1.0354 0.8386 0.8386 0.6627 0.6627 0.0470 0.0470 0.0341 0.0830
0.8186 0.7486 0.7486 0.2623 0.2623 0.1910 0.5221 0.5221 0.2998 0.2998
0.7136 0.5745 0.5745 0.4347 0.4347 0.6345 0.4963 0.4963 0.4584 0.4584
0.5642 0.5295 0.5462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2547.80986701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.91044757
PAW double counting = 10339015.89309026-10338468.67698223
entropy T*S EENTRO = 0.00668890
eigenvalues EBANDS = -689.00366214
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 782.73368895 eV
energy without entropy = 782.72700005 energy(sigma->0) = 782.73145932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1066058E+02 (-0.5031217E+01)
number of electron 136.0000033 magnetization -2.0892222
augmentation part -7.5922501 magnetization 0.2217434
Broyden mixing:
rms(total) = 0.17448E+02 rms(broyden)= 0.17448E+02
rms(prec ) = 0.17466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7345
2.6664 2.0005 1.6503 1.6503 1.0697 1.0697 1.3278 1.3278 1.2682 0.6204
0.6204 1.0314 1.0314 0.8010 0.8010 0.8667 0.8667 0.0042 0.0177 0.0683
0.1964 0.1964 0.8492 0.8492 0.1633 0.2032 0.2891 0.2891 0.7610 0.6183
0.6183 0.4798 0.4798 0.6653 0.5017 0.5017 0.4316 0.4316 0.5291 0.5291
0.5390 0.5390 0.4771 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2559.30798560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.67188225
PAW double counting = 10572069.85440573-10571522.70957671
entropy T*S EENTRO = 0.01193837
eigenvalues EBANDS = -675.01750354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.39426473 eV
energy without entropy = 793.38232637 energy(sigma->0) = 793.39028528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1179514E+01 (-0.5221655E+00)
number of electron 136.0000033 magnetization -1.6146528
augmentation part -7.5996376 magnetization 0.6425363
Broyden mixing:
rms(total) = 0.16674E+02 rms(broyden)= 0.16674E+02
rms(prec ) = 0.16693E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
2.6257 1.6430 1.6430 1.5836 1.2936 1.2936 0.9452 0.9452 0.7365 0.7365
1.0687 0.9540 0.7834 0.7834 0.8030 0.8030 0.0132 0.1642 0.1642 0.0245
0.0612 0.1425 0.1425 0.7470 0.5989 0.5989 0.3579 0.3579 0.4500 0.4500
0.5802 0.5802 0.6436 0.5866 0.5866 0.5915 0.3748 0.4246 0.4246 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2559.05523023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.17793415
PAW double counting = 10569456.23210664-10568909.08686614
entropy T*S EENTRO = 0.01602751
eigenvalues EBANDS = -675.94822136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 792.21475101 eV
energy without entropy = 792.19872350 energy(sigma->0) = 792.20940851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3820605E+01 (-0.9520755E+00)
number of electron 136.0000033 magnetization -1.4811362
augmentation part -7.5773953 magnetization 0.8802910
Broyden mixing:
rms(total) = 0.15756E+02 rms(broyden)= 0.15756E+02
rms(prec ) = 0.15778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.6342 1.6566 1.6566 1.5844 1.2833 1.2833 0.9850 0.9850 1.1438 0.7435
0.7435 0.9776 0.8173 0.8173 0.0124 0.0248 0.1598 0.1598 0.1301 0.1301
0.1429 0.1429 0.7640 0.7640 0.7432 0.6030 0.6030 0.3570 0.3570 0.4524
0.4524 0.6439 0.5667 0.5667 0.5693 0.5693 0.5933 0.4163 0.4163 0.4510
0.4498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2562.15076212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.25912140
PAW double counting = 10701988.08695883-10701440.97991869
entropy T*S EENTRO = -0.02588195
eigenvalues EBANDS = -673.51199775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.39414567 eV
energy without entropy = 788.42002762 energy(sigma->0) = 788.40277298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8570534E+00 (-0.2259672E+00)
number of electron 136.0000033 magnetization -1.3844438
augmentation part -7.5859624 magnetization 0.8388717
Broyden mixing:
rms(total) = 0.15642E+02 rms(broyden)= 0.15642E+02
rms(prec ) = 0.15658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7013
2.6336 1.8642 1.4960 1.4960 1.4706 1.4706 0.9897 0.9897 0.7376 0.7376
0.9854 0.9854 0.0110 0.0231 0.1726 0.1726 0.0705 0.7962 0.7962 0.1406
0.1406 0.7916 0.7916 0.3011 0.3011 0.4765 0.4765 0.7425 0.5860 0.5860
0.6419 0.6419 0.3442 0.4978 0.4978 0.6098 0.5948 0.5487 0.5487 0.4095
0.4442 0.4442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2561.20389802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.10324503
PAW double counting = 10705415.13207270-10704868.01816037
entropy T*S EENTRO = -0.01319127
eigenvalues EBANDS = -674.49135447
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 787.53709229 eV
energy without entropy = 787.55028356 energy(sigma->0) = 787.54148938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2405064E+01 (-0.1499146E+00)
number of electron 136.0000033 magnetization -1.1970927
augmentation part -7.5917282 magnetization 1.0967821
Broyden mixing:
rms(total) = 0.16033E+02 rms(broyden)= 0.16033E+02
rms(prec ) = 0.16047E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
2.5699 1.9064 1.7104 1.7104 1.3939 1.3939 1.0250 1.0250 0.7725 0.7725
0.9817 0.9817 0.7813 0.7813 0.7742 0.7742 0.7483 0.7483 0.0140 0.0198
0.1561 0.1561 0.0545 0.6215 0.6215 0.1530 0.1530 0.1894 0.7391 0.4586
0.4586 0.5919 0.5919 0.6208 0.5590 0.5590 0.5884 0.3584 0.3584 0.4214
0.4214 0.4351 0.4755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2560.59270275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.20622208
PAW double counting = 10660062.60311863-10659515.49089925
entropy T*S EENTRO = -0.00589742
eigenvalues EBANDS = -675.41023775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 785.13202812 eV
energy without entropy = 785.13792554 energy(sigma->0) = 785.13399393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.9337116E+00 (-0.3820207E+00)
number of electron 136.0000033 magnetization -1.1318069
augmentation part -7.5961144 magnetization 1.4961653
Broyden mixing:
rms(total) = 0.16217E+02 rms(broyden)= 0.16217E+02
rms(prec ) = 0.16231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.4675 2.0082 1.7442 1.7442 1.1048 1.1048 1.3913 1.3913 0.7164 0.7164
1.0585 0.8559 0.8559 0.9583 0.8289 0.8289 0.0164 0.0212 0.1114 0.1114
0.1879 0.1879 0.1439 0.1439 0.7294 0.7294 0.4232 0.4232 0.2757 0.7381
0.6129 0.6129 0.4467 0.4467 0.6205 0.6205 0.4294 0.4294 0.4362 0.6196
0.5463 0.5463 0.5146 0.5741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2560.82635614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.48301597
PAW double counting = 10648626.46553662-10648079.35225866
entropy T*S EENTRO = -0.02891303
eigenvalues EBANDS = -674.94412186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.06573969 eV
energy without entropy = 786.09465272 energy(sigma->0) = 786.07537737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1511060E+01 (-0.2439806E+00)
number of electron 136.0000033 magnetization -0.1662895
augmentation part -7.5972385 magnetization 2.4494264
Broyden mixing:
rms(total) = 0.16248E+02 rms(broyden)= 0.16248E+02
rms(prec ) = 0.16262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7155
2.4450 2.0741 1.5305 1.5305 1.2161 1.2161 1.3760 1.3760 1.0947 0.6984
0.6984 0.0096 0.0196 0.1674 0.1674 0.8509 0.8509 0.0990 0.1483 0.5384
0.5384 0.7037 0.7037 0.6448 0.6448 0.2759 0.2759 0.3757 0.3757 0.4860
0.4860 0.6946 0.6377 0.6377 0.5369 0.5369 0.3930 0.4505 0.5322 0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2561.63235307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.53062337
PAW double counting = 10660776.75787372-10660229.64374969
entropy T*S EENTRO = -0.02023362
eigenvalues EBANDS = -674.61110297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 784.55467975 eV
energy without entropy = 784.57491337 energy(sigma->0) = 784.56142429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.9421338E+01 (-0.2264105E+01)
number of electron 136.0000033 magnetization -0.3586779
augmentation part -7.6024535 magnetization 2.2101718
Broyden mixing:
rms(total) = 0.18029E+02 rms(broyden)= 0.18029E+02
rms(prec ) = 0.18050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7144
2.4421 2.0642 1.3034 1.3034 1.4178 1.4178 1.4166 1.4020 1.1161 0.7239
0.7239 0.7799 0.7799 0.8333 0.8333 0.0088 0.0209 0.0585 0.1784 0.1784
0.1332 0.5574 0.5574 0.6342 0.6342 0.2655 0.2655 0.6899 0.6377 0.6377
0.6517 0.4784 0.4784 0.4216 0.4216 0.5279 0.5279 0.5496 0.4039 0.4039
0.4116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.24831495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.90754288
PAW double counting = 10724370.74256196-10723823.61104025
entropy T*S EENTRO = -0.01145520
eigenvalues EBANDS = -671.22305953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 793.97601789 eV
energy without entropy = 793.98747310 energy(sigma->0) = 793.97983629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.4947825E+01 (-0.6889161E+00)
number of electron 136.0000033 magnetization -0.4595854
augmentation part -7.6149668 magnetization 1.4749506
Broyden mixing:
rms(total) = 0.18414E+02 rms(broyden)= 0.18414E+02
rms(prec ) = 0.18433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
2.5673 2.0592 1.3157 1.3157 1.5226 1.5226 1.4156 1.4156 1.2057 0.7506
0.7506 0.7590 0.7590 0.8650 0.8650 0.0166 0.0231 0.0231 0.1748 0.1748
0.1533 0.7260 0.7260 0.6322 0.6322 0.2548 0.2548 0.4695 0.4695 0.5425
0.5425 0.6747 0.3895 0.3895 0.6014 0.6014 0.4901 0.4901 0.3825 0.5234
0.5234 0.4841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.37683902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.45498990
PAW double counting = 10744385.93009077-10743838.75785643
entropy T*S EENTRO = 0.01243501
eigenvalues EBANDS = -670.55951632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 789.02819285 eV
energy without entropy = 789.01575784 energy(sigma->0) = 789.02404784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.2741997E+01 (-0.2765250E+00)
number of electron 136.0000033 magnetization -0.4857844
augmentation part -7.6266739 magnetization 1.4871782
Broyden mixing:
rms(total) = 0.18337E+02 rms(broyden)= 0.18337E+02
rms(prec ) = 0.18357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7362
2.7983 2.0437 1.3220 1.3220 1.4369 1.4369 1.5424 1.5424 1.0874 1.0874
0.7696 0.7696 0.8756 0.8756 0.0071 0.0210 0.1257 0.1257 0.1485 0.1485
0.2125 0.5381 0.5381 0.7215 0.7215 0.7197 0.7020 0.7020 0.3898 0.3898
0.5482 0.5482 0.6288 0.6288 0.4925 0.4925 0.3485 0.3485 0.3832 0.5834
0.5272 0.5272 0.4763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.90924779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.32133683
PAW double counting = 10711943.89315583-10711396.72513422
entropy T*S EENTRO = 0.02180106
eigenvalues EBANDS = -672.90791047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 786.28619633 eV
energy without entropy = 786.26439527 energy(sigma->0) = 786.27892931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.1816752E+01 (-0.1896784E+01)
number of electron 136.0000033 magnetization -0.4713478
augmentation part -7.6139432 magnetization 1.3900977
Broyden mixing:
rms(total) = 0.18016E+02 rms(broyden)= 0.18016E+02
rms(prec ) = 0.18035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7510
2.8242 2.2222 1.3038 1.3038 1.5942 1.5942 1.3398 1.3398 1.3706 1.3706
0.7184 0.7184 0.1560 0.1560 0.0055 0.0210 0.7933 0.7933 0.8698 0.8698
0.0986 0.5870 0.5870 0.2553 0.2553 0.2457 0.6429 0.6429 0.6806 0.6806
0.5780 0.5780 0.3609 0.3609 0.4860 0.4860 0.4442 0.4442 0.6079 0.6079
0.5440 0.5267 0.5267 0.4499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.62586186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.47079122
PAW double counting = 10651840.57843116-10651293.41391466
entropy T*S EENTRO = 0.01925963
eigenvalues EBANDS = -670.21904307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 788.10294872 eV
energy without entropy = 788.08368910 energy(sigma->0) = 788.09652885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4207410E+03 (-0.3838282E+03)
number of electron 136.0000028 magnetization -0.7445929
augmentation part -7.4148377 magnetization 0.0498226
Broyden mixing:
rms(total) = 0.63629E+03 rms(broyden)= 0.63629E+03
rms(prec ) = 0.63629E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7097
2.8946 1.7832 1.4280 1.4280 1.0873 1.0873 1.2131 1.2131 0.9075 0.9075
1.1774 1.1774 0.0015 0.0015 0.0972 0.0972 0.0417 0.6473 0.6473 0.1886
0.4989 0.4989 0.7406 0.7406 0.6708 0.6708 0.2910 0.2910 0.3458 0.3458
0.5612 0.5612 0.6144 0.6144 0.4296 0.4296 0.5078 0.5078 0.5496 0.4919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2572.99944017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.03071553
PAW double counting = 10480516.84895863-10479973.78178785
entropy T*S EENTRO = 0.01641103
eigenvalues EBANDS = -1086.92635611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.36193875 eV
energy without entropy = 367.34552772 energy(sigma->0) = 367.35646841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.4345824E+03 (-0.1794793E+03)
number of electron 136.0000032 magnetization -0.9319025
augmentation part -7.4518418 magnetization 1.0830410
Broyden mixing:
rms(total) = 0.25501E+02 rms(broyden)= 0.25498E+02
rms(prec ) = 0.25506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7003
2.8881 1.8480 1.4333 1.4333 1.1134 1.1134 1.2220 1.2220 0.8758 0.8758
1.1620 1.0289 1.0289 0.0924 0.0924 0.0019 0.0019 0.0255 0.0840 0.6359
0.6359 0.6165 0.6165 0.6837 0.6837 0.2150 0.2818 0.2818 0.4184 0.4184
0.3751 0.3751 0.5351 0.5351 0.5984 0.5984 0.4676 0.4676 0.5883 0.5883
0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2577.43050249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.25401276
PAW double counting = 10597472.60114377-10596925.53269265
entropy T*S EENTRO = 0.02632516
eigenvalues EBANDS = -647.70079620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 801.94433358 eV
energy without entropy = 801.91800842 energy(sigma->0) = 801.93555853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1873666E+02 (-0.3185366E+02)
number of electron 136.0000035 magnetization -0.7558696
augmentation part -7.4685842 magnetization -0.8400115
Broyden mixing:
rms(total) = 0.18329E+02 rms(broyden)= 0.18328E+02
rms(prec ) = 0.18411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7145
2.9745 1.8684 1.4030 1.4030 1.4465 1.4465 1.1830 1.1830 1.3536 0.8130
0.8130 0.9982 0.9982 0.6353 0.6353 0.0022 0.0008 0.0772 0.0772 0.0530
0.6997 0.6997 0.6385 0.6385 0.1641 0.2387 0.2387 0.3773 0.3773 0.6463
0.6463 0.5361 0.5361 0.5837 0.5837 0.3254 0.3761 0.3761 0.4769 0.4769
0.4542 0.5527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.96474363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.81775411
PAW double counting = 9197751.93938155 -9197204.99985197
entropy T*S EENTRO = -0.00711924
eigenvalues EBANDS = -673.17710385
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 783.20767750 eV
energy without entropy = 783.21479674 energy(sigma->0) = 783.21005058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1549590E+02 (-0.9069101E+01)
number of electron 136.0000035 magnetization -1.0086447
augmentation part -7.5118361 magnetization 2.5480280
Broyden mixing:
rms(total) = 0.24209E+02 rms(broyden)= 0.24209E+02
rms(prec ) = 0.24220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7243
2.9464 1.9098 1.6423 1.6423 1.4305 1.4305 1.1717 1.1717 1.2947 0.8107
0.8107 0.9944 0.9944 0.6260 0.6260 0.0017 0.0017 0.0642 0.0642 0.1094
0.1094 0.7486 0.7486 0.3546 0.3546 0.6318 0.6318 0.6795 0.6795 0.3391
0.3391 0.5749 0.5749 0.3323 0.3866 0.3866 0.5622 0.5622 0.5435 0.4810
0.4810 0.4506 0.4506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2555.99366676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.50239001
PAW double counting = 9340264.21247212 -9339717.21223119
entropy T*S EENTRO = 0.01869786
eigenvalues EBANDS = -685.04597494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.71177583 eV
energy without entropy = 767.69307797 energy(sigma->0) = 767.70554321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3533775E+01 (-0.3838356E+01)
number of electron 136.0000035 magnetization -1.4641610
augmentation part -7.5095840 magnetization 2.2067809
Broyden mixing:
rms(total) = 0.19271E+02 rms(broyden)= 0.19271E+02
rms(prec ) = 0.19276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7266
2.9234 1.9044 1.6738 1.6738 1.2008 1.2008 1.3859 1.3859 1.3799 0.9958
0.9958 1.0172 0.7810 0.7810 0.6380 0.6380 0.0023 0.0023 0.0525 0.0525
0.1265 0.1265 0.3806 0.3806 0.1972 0.6435 0.6435 0.7263 0.4129 0.4129
0.6752 0.6752 0.5935 0.5935 0.3563 0.3563 0.3343 0.5605 0.5605 0.5604
0.5086 0.5086 0.4766 0.4766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2561.59308041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.73749724
PAW double counting = 9782108.12572989 -9781561.08518114
entropy T*S EENTRO = -0.00078300
eigenvalues EBANDS = -680.76605558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 764.17800128 eV
energy without entropy = 764.17878427 energy(sigma->0) = 764.17826227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1216981E+01 (-0.7908949E+00)
number of electron 136.0000034 magnetization -1.5683701
augmentation part -7.5321036 magnetization 1.9671166
Broyden mixing:
rms(total) = 0.16740E+02 rms(broyden)= 0.16740E+02
rms(prec ) = 0.16743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.9439 2.0576 1.5178 1.5178 1.3220 1.3220 1.2930 1.2930 0.8092 0.8092
1.0241 1.0241 0.1233 0.1233 0.0010 0.0024 0.0375 0.8556 0.7074 0.7074
0.1174 0.1491 0.2645 0.2645 0.5365 0.5365 0.5129 0.5129 0.4465 0.4465
0.5507 0.5507 0.6558 0.5907 0.5907 0.5917 0.3757 0.3757 0.4448 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2561.01357835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.64551477
PAW double counting = 9891838.37626655 -9891291.31921383
entropy T*S EENTRO = -0.00350805
eigenvalues EBANDS = -681.23433813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 765.39498216 eV
energy without entropy = 765.39849022 energy(sigma->0) = 765.39615151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.1728330E+01 (-0.6114775E+00)
number of electron 136.0000033 magnetization -1.5182309
augmentation part -7.5282491 magnetization 1.4730496
Broyden mixing:
rms(total) = 0.14892E+02 rms(broyden)= 0.14892E+02
rms(prec ) = 0.14896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
2.9473 2.0576 1.3315 1.3315 1.5040 1.5040 1.3926 1.3926 0.8148 0.8148
0.8854 0.8854 0.8318 0.8318 0.1206 0.1206 0.0018 0.0016 0.0333 0.6683
0.6683 0.1131 0.1560 0.2760 0.2760 0.7210 0.4679 0.4679 0.5651 0.5651
0.6578 0.5610 0.5610 0.3312 0.3312 0.5571 0.5571 0.4955 0.4955 0.4005
0.4409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.65257361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.20871728
PAW double counting = 10015248.00239763-10014700.88136684
entropy T*S EENTRO = 0.00443807
eigenvalues EBANDS = -678.37573492
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 767.12331179 eV
energy without entropy = 767.11887372 energy(sigma->0) = 767.12183243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3757250E+00 (-0.8101775E-01)
number of electron 136.0000033 magnetization -1.5277953
augmentation part -7.5332158 magnetization 1.5707029
Broyden mixing:
rms(total) = 0.13959E+02 rms(broyden)= 0.13959E+02
rms(prec ) = 0.13963E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
2.8693 2.0569 1.4984 1.4984 1.3292 1.3292 1.4205 1.4205 1.1485 1.1485
0.7478 0.7478 0.0336 0.2760 0.2760 0.0000 0.0232 0.0889 0.0889 0.0887
0.8479 0.1535 0.5691 0.5691 0.4821 0.4821 0.6373 0.6373 0.7220 0.7220
0.2765 0.5545 0.5545 0.6512 0.5385 0.5385 0.5962 0.5551 0.3560 0.4617
0.3879 0.4067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.55133873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.61556388
PAW double counting = 10034986.55382868-10034439.42965046
entropy T*S EENTRO = 0.00377121
eigenvalues EBANDS = -678.44832874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 766.74758683 eV
energy without entropy = 766.74381562 energy(sigma->0) = 766.74632976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.2868236E+01 (-0.1962823E+00)
number of electron 136.0000033 magnetization -1.6196910
augmentation part -7.5303977 magnetization 0.9278343
Broyden mixing:
rms(total) = 0.13793E+02 rms(broyden)= 0.13793E+02
rms(prec ) = 0.13798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
3.0113 2.0078 1.7170 1.7170 1.2908 1.2908 1.4559 1.4559 1.1214 1.0138
1.0138 0.7960 0.7960 0.9542 0.0304 0.0001 0.0095 0.0391 0.1274 0.1274
0.7283 0.7283 0.1531 0.3036 0.3036 0.4283 0.4283 0.6123 0.6123 0.3287
0.3287 0.5109 0.5109 0.4069 0.4105 0.5332 0.5332 0.6638 0.6060 0.6060
0.5649 0.5649 0.5708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.50184797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.87566883
PAW double counting = 10037090.13612440-10036542.99061936
entropy T*S EENTRO = -0.00595428
eigenvalues EBANDS = -678.38108033
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.61582238 eV
energy without entropy = 769.62177666 energy(sigma->0) = 769.61780714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.9901127E+00 (-0.3853466E+00)
number of electron 136.0000033 magnetization -1.5988425
augmentation part -7.5296102 magnetization 0.5940930
Broyden mixing:
rms(total) = 0.14371E+02 rms(broyden)= 0.14371E+02
rms(prec ) = 0.14377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7518
3.0615 2.0202 1.8882 1.8882 1.4014 1.4014 1.4276 1.4276 1.1922 1.1922
1.1679 0.8492 0.8492 0.8787 0.0207 0.0001 0.0149 0.0407 0.1094 0.1094
0.3061 0.3061 0.1598 0.7309 0.7309 0.7325 0.6242 0.6242 0.4360 0.4360
0.5279 0.5279 0.3213 0.3213 0.6217 0.6217 0.5515 0.5515 0.5719 0.5719
0.4106 0.4106 0.5215 0.5215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.22212628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.69951777
PAW double counting = 9968089.56452078 -9967542.44963889
entropy T*S EENTRO = 0.00333259
eigenvalues EBANDS = -678.82550405
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.60593512 eV
energy without entropy = 770.60260253 energy(sigma->0) = 770.60482426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.6113784E+00 (-0.1669520E+00)
number of electron 136.0000034 magnetization -1.8461200
augmentation part -7.5262129 magnetization 0.5604300
Broyden mixing:
rms(total) = 0.15214E+02 rms(broyden)= 0.15214E+02
rms(prec ) = 0.15220E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
3.0314 1.7566 1.7566 1.7344 1.2981 1.2981 1.2619 1.2619 1.1782 0.9140
0.9140 0.9603 0.8382 0.8382 0.0943 0.0943 0.5338 0.5338 0.6636 0.6636
0.0153 0.0002 0.0465 0.3171 0.3171 0.1810 0.1810 0.3468 0.3468 0.6508
0.6508 0.5760 0.5760 0.6280 0.5934 0.3741 0.4077 0.4600 0.4949 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.08436813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.92896455
PAW double counting = 9933252.99782167 -9932705.92575845
entropy T*S EENTRO = -0.00213282
eigenvalues EBANDS = -679.07415300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.21731347 eV
energy without entropy = 771.21944629 energy(sigma->0) = 771.21802441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.3225269E+01 (-0.1467493E+01)
number of electron 136.0000033 magnetization -1.9189743
augmentation part -7.5259899 magnetization 0.5198139
Broyden mixing:
rms(total) = 0.14617E+02 rms(broyden)= 0.14617E+02
rms(prec ) = 0.14623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7319
3.1721 1.6928 1.6928 1.8218 1.3762 1.3762 1.1670 1.1670 1.1752 1.0232
1.0232 0.9241 0.0892 0.0892 0.0001 0.0057 0.0269 0.8579 0.6218 0.6218
0.3207 0.3207 0.1829 0.1829 0.6202 0.6202 0.3414 0.3414 0.6486 0.6486
0.6618 0.6618 0.7052 0.5711 0.5711 0.5639 0.4909 0.4600 0.4284 0.3599
0.3834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.33731688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.56982982
PAW double counting = 9935779.77999970 -9935232.60757709
entropy T*S EENTRO = 0.00229169
eigenvalues EBANDS = -676.05985437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.44258199 eV
energy without entropy = 774.44029030 energy(sigma->0) = 774.44181809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1089725E+00 (-0.1083163E+00)
number of electron 136.0000033 magnetization -1.6980563
augmentation part -7.5317499 magnetization 0.6488842
Broyden mixing:
rms(total) = 0.14298E+02 rms(broyden)= 0.14298E+02
rms(prec ) = 0.14305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7284
3.1716 1.6821 1.6821 1.8447 1.4260 1.4260 1.1095 1.1095 1.1770 1.0612
1.0612 0.9490 0.0948 0.2122 0.2122 0.8801 0.0156 0.0002 0.0843 0.0843
0.6237 0.6237 0.3286 0.3286 0.2023 0.6260 0.6260 0.7027 0.7027 0.3858
0.3858 0.3188 0.6297 0.6297 0.6827 0.6121 0.6121 0.3744 0.4247 0.5351
0.4633 0.4904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.81402506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.58622326
PAW double counting = 9939237.74780496 -9938690.55251402
entropy T*S EENTRO = 0.01019644
eigenvalues EBANDS = -676.48855328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.55155452 eV
energy without entropy = 774.54135809 energy(sigma->0) = 774.54815571
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.4499042E+00 (-0.1397686E+00)
number of electron 136.0000033 magnetization -1.7512622
augmentation part -7.5280645 magnetization 0.6859076
Broyden mixing:
rms(total) = 0.14053E+02 rms(broyden)= 0.14053E+02
rms(prec ) = 0.14061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
3.1591 1.8586 1.5707 1.5707 1.4659 1.4659 1.2745 1.2745 1.1160 1.1160
1.0446 1.0446 0.8621 0.8621 0.0880 0.0880 0.0060 0.0002 0.0212 0.8737
0.3363 0.3363 0.1206 0.1778 0.5434 0.5434 0.6449 0.6449 0.6954 0.6795
0.6795 0.6120 0.6120 0.5952 0.5952 0.3418 0.3723 0.3723 0.4042 0.4513
0.4513 0.5294 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.32065267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.84166153
PAW double counting = 9942759.08358776 -9942211.90555170
entropy T*S EENTRO = -0.00149955
eigenvalues EBANDS = -677.14744075
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.10165030 eV
energy without entropy = 774.10314985 energy(sigma->0) = 774.10215015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) : 0.1350502E+00 (-0.3891105E-01)
number of electron 136.0000033 magnetization -1.6523236
augmentation part -7.5291062 magnetization 0.7315736
Broyden mixing:
rms(total) = 0.14271E+02 rms(broyden)= 0.14271E+02
rms(prec ) = 0.14279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7540
3.1007 1.6390 1.6390 1.8683 1.6117 1.6117 1.2864 1.2864 1.1192 1.1192
0.9779 0.9779 0.9126 0.9126 0.8463 0.8463 0.0506 0.2417 0.2417 0.0198
0.0002 0.0910 0.0910 0.8901 0.3085 0.3085 0.5795 0.5795 0.2365 0.4969
0.4969 0.6835 0.5428 0.5428 0.6278 0.6278 0.6181 0.6181 0.3133 0.3834
0.5197 0.4260 0.4260 0.4599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.72821381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.77965184
PAW double counting = 9938513.02758249 -9937965.84753875
entropy T*S EENTRO = -0.00057318
eigenvalues EBANDS = -676.66977319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.23670048 eV
energy without entropy = 774.23727365 energy(sigma->0) = 774.23689154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1935893E+01 (-0.2848719E+00)
number of electron 136.0000033 magnetization -1.2507051
augmentation part -7.5258014 magnetization 1.4772732
Broyden mixing:
rms(total) = 0.13423E+02 rms(broyden)= 0.13423E+02
rms(prec ) = 0.13430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7440
2.3949 2.3949 1.3684 1.3684 1.4975 1.4429 1.4429 1.3336 1.0753 1.0753
0.0883 0.0883 0.0001 0.0215 0.0574 0.9473 0.8861 0.8861 0.6161 0.6161
0.1677 0.3775 0.3775 0.7083 0.7083 0.5428 0.5428 0.7651 0.7550 0.2618
0.3205 0.5931 0.5931 0.5411 0.5411 0.5688 0.3986 0.4720 0.4720 0.4501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.78934727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.16215861
PAW double counting = 9972506.68470029 -9971959.49067848
entropy T*S EENTRO = 0.01314199
eigenvalues EBANDS = -678.18971877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.30080790 eV
energy without entropy = 772.28766591 energy(sigma->0) = 772.29642724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.7070235E+00 (-0.1234743E+01)
number of electron 136.0000033 magnetization -1.2648083
augmentation part -7.5310303 magnetization 1.8590319
Broyden mixing:
rms(total) = 0.13654E+02 rms(broyden)= 0.13654E+02
rms(prec ) = 0.13663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7445
2.4523 2.4523 1.4802 1.4802 1.5536 1.3893 1.3893 1.2772 1.0680 1.0680
0.0786 0.0786 0.0001 0.0258 0.0556 0.8912 0.8912 0.1387 0.6427 0.6427
0.3385 0.3385 0.8461 0.7214 0.7214 0.7742 0.7742 0.5756 0.5756 0.7211
0.2548 0.5945 0.5945 0.3198 0.3274 0.5280 0.5280 0.5324 0.4626 0.4626
0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.43987430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.30005793
PAW double counting = 9924605.91914032 -9924058.76426465
entropy T*S EENTRO = 0.00020001
eigenvalues EBANDS = -676.05622781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.59378439 eV
energy without entropy = 771.59358438 energy(sigma->0) = 771.59371772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.1107741E-01 (-0.1389996E+00)
number of electron 136.0000033 magnetization -1.4965686
augmentation part -7.5391161 magnetization 1.7333698
Broyden mixing:
rms(total) = 0.13636E+02 rms(broyden)= 0.13636E+02
rms(prec ) = 0.13644E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.4322 2.4322 1.5059 1.5059 1.2342 1.2342 1.3589 1.2898 1.2898 1.0922
1.0922 0.0769 0.0769 0.0001 0.0461 0.0461 0.7443 0.7443 0.4243 0.4243
0.8266 0.8266 0.1256 0.8093 0.6274 0.6274 0.2795 0.2795 0.5826 0.5826
0.7120 0.6778 0.6778 0.3016 0.6335 0.5290 0.5290 0.4044 0.4044 0.4787
0.4787 0.5191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.63453069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.17340668
PAW double counting = 9919306.08032245 -9918758.92632145
entropy T*S EENTRO = 0.00349436
eigenvalues EBANDS = -675.97956494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.60486180 eV
energy without entropy = 771.60136744 energy(sigma->0) = 771.60369701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2834323E+01 (-0.4963186E+00)
number of electron 136.0000034 magnetization -1.6242252
augmentation part -7.5426183 magnetization 1.6099977
Broyden mixing:
rms(total) = 0.15943E+02 rms(broyden)= 0.15943E+02
rms(prec ) = 0.15951E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7465
2.4176 2.4176 1.6612 1.6612 1.3261 1.3261 1.1664 1.1664 1.2696 1.1474
1.1474 0.7642 0.7642 0.0749 0.0749 0.8662 0.8662 0.0001 0.0426 0.0426
0.6202 0.6202 0.1409 0.8155 0.8155 0.5587 0.5587 0.2520 0.3423 0.3423
0.7243 0.5820 0.5820 0.6386 0.6386 0.5160 0.5160 0.3466 0.3918 0.3918
0.4931 0.4931 0.5178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2560.48515530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.29958832
PAW double counting = 9811389.59723707 -9810842.52169028
entropy T*S EENTRO = -0.02697413
eigenvalues EBANDS = -681.72815877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.77053901 eV
energy without entropy = 768.79751314 energy(sigma->0) = 768.77953039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.2251797E-01 (-0.4299412E+00)
number of electron 136.0000034 magnetization -1.8624964
augmentation part -7.5394767 magnetization 2.2368394
Broyden mixing:
rms(total) = 0.16912E+02 rms(broyden)= 0.16912E+02
rms(prec ) = 0.16919E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.3939 2.3939 1.9215 1.9215 1.2556 1.2556 1.4191 1.4191 0.9736 0.9736
1.1486 1.1128 0.0732 0.0732 0.8597 0.8597 0.8943 0.8943 0.0000 0.0409
0.0409 0.6300 0.6300 0.1073 0.7897 0.7897 0.3795 0.3795 0.6207 0.6207
0.2805 0.2805 0.2926 0.6401 0.6401 0.4919 0.4919 0.5796 0.4627 0.4627
0.5347 0.5179 0.4421 0.4421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2563.56912979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.90488144
PAW double counting = 9795798.79345429 -9795251.80922276
entropy T*S EENTRO = 0.01796970
eigenvalues EBANDS = -678.97000176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 768.79305698 eV
energy without entropy = 768.77508728 energy(sigma->0) = 768.78706708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1083976E+01 (-0.2129887E+00)
number of electron 136.0000034 magnetization -1.8050147
augmentation part -7.5316056 magnetization 2.0977704
Broyden mixing:
rms(total) = 0.17907E+02 rms(broyden)= 0.17907E+02
rms(prec ) = 0.17913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.1682 1.6483 1.6483 1.5315 1.3338 1.3338 1.2653 1.1400 0.9322 0.9322
0.9681 0.9681 0.0386 0.0001 0.0484 0.1542 0.1542 0.8212 0.7381 0.7381
0.7568 0.7568 0.6611 0.6611 0.4734 0.4734 0.2302 0.2969 0.2969 0.2733
0.6477 0.6477 0.5706 0.5706 0.4028 0.4028 0.4668 0.4668 0.5662 0.5343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2565.00188372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.40244925
PAW double counting = 9760940.61260278 -9760393.69335772
entropy T*S EENTRO = 0.01068409
eigenvalues EBANDS = -677.88343147
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.87703346 eV
energy without entropy = 769.86634937 energy(sigma->0) = 769.87347210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) : 0.4219296E+01 (-0.2555927E+01)
number of electron 136.0000034 magnetization -1.6269423
augmentation part -7.5068970 magnetization 2.5069868
Broyden mixing:
rms(total) = 0.14876E+02 rms(broyden)= 0.14876E+02
rms(prec ) = 0.14880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7157
2.1690 1.6620 1.6620 1.4278 1.4278 1.3097 1.3097 1.1439 0.9057 0.9057
0.9679 0.9679 0.0413 0.0001 0.0493 0.1420 0.1420 0.7341 0.7341 0.8263
0.7694 0.7694 0.5089 0.5089 0.6291 0.6291 0.2873 0.2873 0.2188 0.2395
0.6556 0.6556 0.5732 0.5732 0.6071 0.6071 0.5654 0.4187 0.4187 0.4214
0.4719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2570.47573376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.00965129
PAW double counting = 9994399.06770393 -9993852.03079036
entropy T*S EENTRO = 0.00944525
eigenvalues EBANDS = -670.69951352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 774.09632900 eV
energy without entropy = 774.08688375 energy(sigma->0) = 774.09318058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.1537669E+01 (-0.5285781E+00)
number of electron 136.0000034 magnetization -1.7504581
augmentation part -7.5353229 magnetization 3.1170301
Broyden mixing:
rms(total) = 0.13024E+02 rms(broyden)= 0.13024E+02
rms(prec ) = 0.13032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7304
2.1822 1.7060 1.7060 1.4922 1.4922 1.2559 1.2559 1.0539 1.0539 1.1676
1.1181 0.7874 0.7874 0.0452 0.8562 0.8562 0.0001 0.0501 0.1545 0.1545
0.5213 0.5213 0.7413 0.7413 0.7963 0.1878 0.6287 0.6287 0.3590 0.3590
0.6266 0.6266 0.3021 0.3021 0.5933 0.5933 0.4931 0.4931 0.4239 0.5450
0.5288 0.4898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2568.76010433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.25823200
PAW double counting = 10026119.74746884-10025572.66765551
entropy T*S EENTRO = 0.01578742
eigenvalues EBANDS = -672.75347297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 772.55866020 eV
energy without entropy = 772.54287278 energy(sigma->0) = 772.55339773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.2545142E+01 (-0.7419306E+00)
number of electron 136.0000033 magnetization -1.7678407
augmentation part -7.5436298 magnetization 1.8235754
Broyden mixing:
rms(total) = 0.12676E+02 rms(broyden)= 0.12676E+02
rms(prec ) = 0.12682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7433
2.0466 1.8117 1.8117 1.6220 1.6220 1.2417 1.2417 1.2783 1.2783 1.1471
0.8943 0.8943 0.0452 0.8964 0.8964 0.0001 0.0507 0.1413 0.1413 0.5485
0.5485 0.7604 0.7604 0.8244 0.2043 0.3372 0.3372 0.7154 0.7154 0.6001
0.6001 0.6314 0.6314 0.2944 0.2944 0.5409 0.5409 0.5889 0.4313 0.4517
0.5426 0.5183 0.4849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.53475398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.28988736
PAW double counting = 10031648.45492207-10031101.28194931
entropy T*S EENTRO = -0.00673429
eigenvalues EBANDS = -677.56294737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 770.01351850 eV
energy without entropy = 770.02025279 energy(sigma->0) = 770.01576327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.8176246E-01 (-0.2807989E+00)
number of electron 136.0000033 magnetization -1.5265813
augmentation part -7.5489226 magnetization 1.4055731
Broyden mixing:
rms(total) = 0.12376E+02 rms(broyden)= 0.12376E+02
rms(prec ) = 0.12383E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7502
2.0482 1.8351 1.8351 1.6736 1.6736 1.3556 1.3556 1.2332 1.2332 1.1380
0.9410 0.9410 0.9408 0.9408 0.0444 0.0000 0.0508 0.7226 0.7226 0.5474
0.5474 0.1784 0.1784 0.1722 0.1911 0.6079 0.6079 0.7799 0.7799 0.6729
0.6729 0.3681 0.3681 0.2891 0.5816 0.5816 0.6905 0.4057 0.4896 0.4896
0.4844 0.4844 0.5527 0.6008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.01752123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.99963944
PAW double counting = 10058307.19370058-10057759.99140787
entropy T*S EENTRO = 0.00523995
eigenvalues EBANDS = -678.49348469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 769.93175604 eV
energy without entropy = 769.92651609 energy(sigma->0) = 769.93000939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1466345E+01 (-0.2159712E+00)
number of electron 136.0000033 magnetization -1.5379470
augmentation part -7.5475143 magnetization 1.0501140
Broyden mixing:
rms(total) = 0.12157E+02 rms(broyden)= 0.12157E+02
rms(prec ) = 0.12163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.1808 2.1808 1.5859 1.5859 1.2087 1.2087 1.1529 1.1529 0.9771 0.9771
0.9482 0.9482 0.9729 0.7894 0.7894 0.0379 0.0002 0.1759 0.1759 0.0511
0.7264 0.7264 0.4900 0.4900 0.7578 0.7578 0.1657 0.6239 0.6239 0.5320
0.5320 0.3449 0.3449 0.3435 0.3435 0.6180 0.5375 0.4712 0.4712 0.5113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -51.85291895
-Hartree energ DENC = -2564.56597172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.71561194
PAW double counting = 10076421.24686782-10075874.06965419
entropy T*S EENTRO = 0.02054251
eigenvalues EBANDS = -677.75293978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 771.39810144 eV
energy without entropy = 771.37755893 energy(sigma->0) = 771.39125393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------