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 2024.09.04 15:53:32
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 0.221 0.922 0.974- 22 2.57
2 0.119 0.279 0.677-
3 0.967 0.629 0.082- 11 2.46
4 0.662 0.946 0.584- 5 0.59 18 1.46 21 2.43 29 2.58
5 0.666 0.917 0.564- 4 0.59 18 1.13 21 2.46 10 2.51
6 0.686 0.804 0.130- 25 1.85 7 2.04
7 0.565 0.867 0.254- 25 1.62 10 2.02 6 2.04
8 0.038 0.290 0.064- 15 1.74 19 2.09
9 0.196 0.568 0.646- 16 0.83
10 0.487 0.842 0.426- 7 2.02 18 2.41 5 2.51
11 0.940 0.531 0.941- 32 2.24 3 2.46
12 0.777 0.499 0.612- 17 2.39
13 0.037 0.724 0.799-
14 0.468 0.231 0.398-
15 0.073 0.202 0.075- 8 1.74 19 2.56
16 0.113 0.548 0.612- 9 0.83 17 2.38
17 0.872 0.602 0.512- 16 2.38 12 2.39
18 0.592 0.881 0.625- 5 1.13 4 1.46 10 2.41
19 0.016 0.283 0.256- 8 2.09 15 2.56
20 0.274 0.442 0.362-
21 0.962 0.929 0.649- 29 2.27 4 2.43 5 2.46
22 0.331 0.945 0.754- 1 2.57
23 0.521 0.087 0.664-
24 0.177 0.697 0.485-
25 0.660 0.897 0.133- 7 1.62 6 1.85
26 0.372 0.635 0.219-
27 0.749 0.966 0.834- 29 0.61
28 0.679 0.447 0.019- 32 2.22
29 0.794 0.979 0.795- 27 0.61 21 2.27 4 2.58
30 0.347 0.405 0.754- 33 1.88
31 0.567 0.179 0.922-
32 0.955 0.448 0.082- 28 2.22 11 2.24
33 0.346 0.357 0.603- 30 1.88
34 0.449 0.440 0.096-
35 0.691 0.364 0.605-
-----------------------------------------------------------------------------
| |
| 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)
0.221307020 0.922197070 0.973845840
0.118854640 0.279403270 0.676609480
0.967003010 0.629010180 0.082111830
0.662453580 0.945611970 0.584052390
0.665807430 0.917461620 0.564228840
0.686084300 0.803693990 0.130050270
0.565170880 0.866647360 0.253532900
0.038355590 0.289730550 0.064400630
0.195666630 0.567719210 0.645872860
0.487281680 0.842421700 0.426215380
0.939626490 0.531383050 0.941266230
0.776921840 0.499399950 0.611548660
0.037101450 0.724081900 0.798821830
0.467905930 0.231443500 0.398361790
0.073208840 0.202445360 0.075254400
0.112630590 0.548484790 0.612011670
0.871725720 0.601701220 0.512355410
0.591904300 0.880642680 0.624630640
0.016140110 0.282823320 0.256102710
0.274463330 0.442324050 0.361899870
0.962245280 0.928565400 0.648796400
0.330890920 0.944953720 0.753899850
0.520732670 0.086835430 0.664428520
0.176911660 0.696813220 0.484698400
0.659903920 0.897462760 0.132525570
0.371641520 0.635078750 0.218875370
0.749057900 0.966202760 0.834184610
0.679484460 0.447220090 0.018935130
0.793826820 0.979495260 0.794568070
0.346567890 0.404685190 0.753520240
0.566738330 0.179419430 0.921880090
0.954576950 0.448281800 0.081686570
0.345670290 0.356997420 0.603206490
0.449051810 0.439888100 0.096121980
0.690623240 0.363714410 0.605071910
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: 3 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.025428340 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.025428340 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.500000 0.000000 1.000000
0.333333 0.500000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
0.000000 0.500000 0.500000 1.000000
0.333333 0.500000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.025428 0.000000 1.000000
0.043498 0.025428 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
0.000000 0.025428 0.046137 1.000000
0.043498 0.025428 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 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 0.083
0.04349850 0.00000000 0.00000000 0.167
0.00000000 0.02542834 0.00000000 0.083
0.04349850 0.02542834 0.00000000 0.167
0.00000000 0.00000000 0.04613712 0.083
0.04349850 0.00000000 0.04613712 0.167
0.00000000 0.02542834 0.04613712 0.083
0.04349850 0.02542834 0.04613712 0.167
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.083
0.33333333 0.00000000 0.00000000 0.167
0.00000000 0.50000000 0.00000000 0.083
0.33333333 0.50000000 0.00000000 0.167
0.00000000 0.00000000 0.50000000 0.083
0.33333333 0.00000000 0.50000000 0.167
0.00000000 0.50000000 0.50000000 0.083
0.33333333 0.50000000 0.50000000 0.167
position of ions in fractional coordinates (direct lattice)
0.22130702 0.92219707 0.97384584
0.11885464 0.27940327 0.67660948
0.96700301 0.62901018 0.08211183
0.66245358 0.94561197 0.58405239
0.66580743 0.91746162 0.56422884
0.68608430 0.80369399 0.13005027
0.56517088 0.86664736 0.25353290
0.03835559 0.28973055 0.06440063
0.19566663 0.56771921 0.64587286
0.48728168 0.84242170 0.42621538
0.93962649 0.53138305 0.94126623
0.77692184 0.49939995 0.61154866
0.03710145 0.72408190 0.79882183
0.46790593 0.23144350 0.39836179
0.07320884 0.20244536 0.07525440
0.11263059 0.54848479 0.61201167
0.87172572 0.60170122 0.51235541
0.59190430 0.88064268 0.62463064
0.01614011 0.28282332 0.25610271
0.27446333 0.44232405 0.36189987
0.96224528 0.92856540 0.64879640
0.33089092 0.94495372 0.75389985
0.52073267 0.08683543 0.66442852
0.17691166 0.69681322 0.48469840
0.65990392 0.89746276 0.13252557
0.37164152 0.63507875 0.21887537
0.74905790 0.96620276 0.83418461
0.67948446 0.44722009 0.01893513
0.79382682 0.97949526 0.79456807
0.34656789 0.40468519 0.75352024
0.56673833 0.17941943 0.92188009
0.95457695 0.44828180 0.08168657
0.34567029 0.35699742 0.60320649
0.44905181 0.43988810 0.09612198
0.69062324 0.36371441 0.60507191
position of ions in cartesian coordinates (Angst):
1.69589782 18.13325321 10.55382057
0.91079499 5.49393444 7.33259285
7.41024077 12.36829007 0.88986725
5.07644803 18.59366273 6.32952760
5.10214892 18.04013958 6.11469464
5.25753260 15.80311529 1.40938859
4.33096097 17.04097370 2.74760196
0.29392272 5.69700078 0.69792637
1.49941295 11.16311960 6.99949211
3.73408824 16.56462213 4.61900689
7.20045176 10.44863805 10.20074686
5.95362975 9.81975116 6.62751183
0.28431212 14.23769481 8.65703987
3.58560993 4.55089668 4.31715029
0.56100666 3.98070336 0.81555150
0.86309947 10.78491127 6.63252959
6.68012136 11.83131126 5.55252879
4.53582184 17.31616508 6.76928465
0.12368328 5.56118322 2.77545165
2.10323994 8.69746203 3.92200299
7.37378181 18.25847432 7.03117527
2.53565021 18.58071949 8.17020869
3.99042652 1.70745374 7.20058462
1.35569174 13.70150803 5.25280258
5.05690973 17.64690000 1.43621406
2.84792613 12.48761697 2.37200929
5.74010559 18.99854149 9.04027551
5.20695737 8.79373335 0.20520493
6.08317430 19.25991325 8.61094076
2.65578440 7.95736536 8.16609476
4.34297250 3.52794219 9.99065422
7.31501863 8.81460986 0.88525860
2.64890600 7.01967597 6.53710557
3.44112893 8.64956370 1.04169889
5.29231495 7.15175282 6.55732161
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 29649
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 29696
k-point 4 : 0.3333 0.5000 0.0000 plane waves: 29692
k-point 5 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 6 : 0.3333 0.0000 0.5000 plane waves: 29646
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 29736
k-point 8 : 0.3333 0.5000 0.5000 plane waves: 29656
maximum and minimum number of plane-waves per node : 29736 29646
maximum number of plane-waves: 29736
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 271187. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 169027. 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 1361
Maximum index for augmentation-charges 1056 (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 : 2816
total energy-change (2. order) : 0.1110114E+04 (-0.3868177E+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 = -953.10166741
-Hartree energ DENC = -1794.77585246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.37237793
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00631256
eigenvalues EBANDS = -186.88611739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1110.11406254 eV
energy without entropy = 1110.12037511 energy(sigma->0) = 1110.11616673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.6174899E+03 (-0.5944744E+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 = -953.10166741
-Hartree energ DENC = -1794.77585246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.37237793
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01090499
eigenvalues EBANDS = -804.37146614
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.62412136 eV
energy without entropy = 492.63502636 energy(sigma->0) = 492.62775636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) :-0.1389286E+03 (-0.1346119E+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 = -953.10166741
-Hartree energ DENC = -1794.77585246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.37237793
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.02689892
eigenvalues EBANDS = -943.28411774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.69547584 eV
energy without entropy = 353.72237476 energy(sigma->0) = 353.70444214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.1615449E+02 (-0.1567232E+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 = -953.10166741
-Hartree energ DENC = -1794.77585246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.37237793
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.06340619
eigenvalues EBANDS = -959.40210343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.54098287 eV
energy without entropy = 337.60438906 energy(sigma->0) = 337.56211827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.1163835E+01 (-0.1143456E+01)
number of electron 136.0000017 magnetization 0.0949746
augmentation part -8.7255914 magnetization 0.0692696
Broyden mixing:
rms(total) = 0.12016E+03 rms(broyden)= 0.12016E+03
rms(prec ) = 0.12023E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1794.77585246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -296.37237793
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.05205923
eigenvalues EBANDS = -960.57728521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.37714806 eV
energy without entropy = 336.42920728 energy(sigma->0) = 336.39450113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) :-0.1591516E+01 (-0.1337399E+03)
number of electron 136.0000013 magnetization 0.0619134
augmentation part -7.0605875 magnetization 0.2350154
Broyden mixing:
rms(total) = 0.25428E+02 rms(broyden)= 0.25427E+02
rms(prec ) = 0.26336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2074.94497920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.00163118
PAW double counting = 1143804.42622661 -1143249.40238489
entropy T*S EENTRO = 0.00111404
eigenvalues EBANDS = -685.27883399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 334.78563168 eV
energy without entropy = 334.78451763 energy(sigma->0) = 334.78526033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.6497908E+02 (-0.2474373E+03)
number of electron 136.0000003 magnetization 0.0438838
augmentation part -8.2922660 magnetization 0.1094379
Broyden mixing:
rms(total) = 0.38465E+02 rms(broyden)= 0.38464E+02
rms(prec ) = 0.39530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
1.2801 0.4714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1928.58845696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.14609504
PAW double counting = 882937.97913238 -882382.09524220
entropy T*S EENTRO = 0.03271102
eigenvalues EBANDS = -896.36161841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.80655108 eV
energy without entropy = 269.77384006 energy(sigma->0) = 269.79564740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.1635933E+03 (-0.1536412E+03)
number of electron 136.0000013 magnetization 0.0337921
augmentation part -7.4569663 magnetization 0.1135567
Broyden mixing:
rms(total) = 0.20945E+02 rms(broyden)= 0.20945E+02
rms(prec ) = 0.21076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
1.4480 0.4909 0.2521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1920.51875873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.74853485
PAW double counting = 1274748.17849265 -1274192.49317411
entropy T*S EENTRO = 0.00132658
eigenvalues EBANDS = -739.00564808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.39982375 eV
energy without entropy = 433.39849716 energy(sigma->0) = 433.39938155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.3324759E+02 (-0.4135379E+02)
number of electron 136.0000020 magnetization 0.0345823
augmentation part -7.5227828 magnetization 0.0375572
Broyden mixing:
rms(total) = 0.17167E+02 rms(broyden)= 0.17167E+02
rms(prec ) = 0.17351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6793
1.5078 0.5112 0.3492 0.3492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1920.87680501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -289.22959348
PAW double counting = 1415932.24703210 -1415376.87551085
entropy T*S EENTRO = 0.00036928
eigenvalues EBANDS = -772.09937836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.15223396 eV
energy without entropy = 400.15186468 energy(sigma->0) = 400.15211087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.9892541E+00 (-0.4372343E+01)
number of electron 136.0000018 magnetization 0.0314279
augmentation part -7.5464548 magnetization 0.1628624
Broyden mixing:
rms(total) = 0.15474E+02 rms(broyden)= 0.15474E+02
rms(prec ) = 0.15780E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6528
1.6296 0.5469 0.4368 0.4368 0.2138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1937.24109515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.48546033
PAW double counting = 1438733.50455056 -1438178.58236501
entropy T*S EENTRO = -0.02548288
eigenvalues EBANDS = -756.99328758
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.16297989 eV
energy without entropy = 399.18846277 energy(sigma->0) = 399.17147418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.5439746E+00 (-0.4653531E+00)
number of electron 136.0000018 magnetization 0.0315085
augmentation part -7.5855846 magnetization 0.1318254
Broyden mixing:
rms(total) = 0.15396E+02 rms(broyden)= 0.15396E+02
rms(prec ) = 0.15697E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
1.6784 0.5427 0.4830 0.4830 0.2627 0.2627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1939.54250946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.28662715
PAW double counting = 1452362.70032115 -1451807.92725305
entropy T*S EENTRO = -0.01696607
eigenvalues EBANDS = -754.20613118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.70695452 eV
energy without entropy = 399.72392059 energy(sigma->0) = 399.71260988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.5223851E+00 (-0.9288041E-01)
number of electron 136.0000018 magnetization 0.0666372
augmentation part -7.5776333 magnetization 0.1212453
Broyden mixing:
rms(total) = 0.15128E+02 rms(broyden)= 0.15128E+02
rms(prec ) = 0.15446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
1.7124 0.7917 0.7917 0.5545 0.3943 0.3943 0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1940.44720303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -288.25045086
PAW double counting = 1462114.66029933 -1461559.93702368
entropy T*S EENTRO = -0.04046880
eigenvalues EBANDS = -753.78670377
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.18456946 eV
energy without entropy = 399.22503826 energy(sigma->0) = 399.19805906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.1661441E+01 (-0.2216022E+01)
number of electron 136.0000019 magnetization 0.1849027
augmentation part -7.6439880 magnetization 0.1715878
Broyden mixing:
rms(total) = 0.13511E+02 rms(broyden)= 0.13511E+02
rms(prec ) = 0.13759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8517
2.5550 1.0086 1.0086 0.5234 0.5234 0.5751 0.3684 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1941.10706253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -287.34833304
PAW double counting = 1530734.32808972 -1530180.32569861
entropy T*S EENTRO = 0.05217109
eigenvalues EBANDS = -751.73927596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.84601095 eV
energy without entropy = 400.79383986 energy(sigma->0) = 400.82862059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.1052092E+02 (-0.5195651E+01)
number of electron 136.0000017 magnetization 0.1671643
augmentation part -7.6953498 magnetization 0.0784577
Broyden mixing:
rms(total) = 0.94169E+01 rms(broyden)= 0.94168E+01
rms(prec ) = 0.95086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8215
2.2186 1.2121 1.2121 0.5708 0.5708 0.4649 0.4649 0.4402 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2004.39491679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.47666829
PAW double counting = 1808953.56652342 -1808402.74452171
entropy T*S EENTRO = -0.02139707
eigenvalues EBANDS = -679.54820464
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.36693521 eV
energy without entropy = 411.38833228 energy(sigma->0) = 411.37406756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.1240429E+01 (-0.6137637E+01)
number of electron 136.0000011 magnetization 0.1671849
augmentation part -8.0687019 magnetization 0.1444514
Broyden mixing:
rms(total) = 0.11518E+02 rms(broyden)= 0.11518E+02
rms(prec ) = 0.11718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7476
2.1136 1.2534 1.2534 0.5735 0.5735 0.4413 0.4388 0.4388 0.2395 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2022.16905675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.40548763
PAW double counting = 1802984.08844356 -1802433.80926911
entropy T*S EENTRO = -0.00467427
eigenvalues EBANDS = -663.55957020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.12650588 eV
energy without entropy = 410.13118015 energy(sigma->0) = 410.12806397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1453322E+01 (-0.1416777E+01)
number of electron 136.0000010 magnetization 0.1671716
augmentation part -8.2162350 magnetization 0.1357901
Broyden mixing:
rms(total) = 0.14258E+02 rms(broyden)= 0.14258E+02
rms(prec ) = 0.14439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6797
1.8742 1.6135 1.0991 0.5758 0.5758 0.4513 0.4346 0.4346 0.2388 0.1787
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2022.16910074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.39589038
PAW double counting = 1803011.12043564 -1802460.84131664
entropy T*S EENTRO = 0.00374318
eigenvalues EBANDS = -665.03080734
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.67318400 eV
energy without entropy = 408.66944082 energy(sigma->0) = 408.67193628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.2383172E-01 (-0.9031174E-01)
number of electron 136.0000010 magnetization 0.1702126
augmentation part -8.2159688 magnetization 0.1354208
Broyden mixing:
rms(total) = 0.14744E+02 rms(broyden)= 0.14744E+02
rms(prec ) = 0.14920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6256
1.8575 1.7529 1.0480 0.5669 0.5669 0.4443 0.4443 0.4338 0.2389 0.1039
0.0415 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2022.18530014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.38836336
PAW double counting = 1800302.88584820 -1799752.60151393
entropy T*S EENTRO = 0.00484721
eigenvalues EBANDS = -665.00462255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.69701572 eV
energy without entropy = 408.69216851 energy(sigma->0) = 408.69539999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.2102717E+01 (-0.9657542E-01)
number of electron 136.0000010 magnetization 0.1584849
augmentation part -8.2368301 magnetization 0.0718108
Broyden mixing:
rms(total) = 0.14732E+02 rms(broyden)= 0.14732E+02
rms(prec ) = 0.14938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
1.8426 1.7681 1.0454 0.5703 0.5703 0.4494 0.4494 0.4310 0.2385 0.1786
0.1786 0.1488 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2024.91356380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.25195198
PAW double counting = 1802547.12750625 -1801996.81202974
entropy T*S EENTRO = 0.01691306
eigenvalues EBANDS = -664.55869503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.59429904 eV
energy without entropy = 406.57738599 energy(sigma->0) = 406.58866136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.4829953E+00 (-0.1877626E+00)
number of electron 136.0000010 magnetization 0.1783268
augmentation part -8.2271025 magnetization 0.2000545
Broyden mixing:
rms(total) = 0.14611E+02 rms(broyden)= 0.14611E+02
rms(prec ) = 0.14842E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
1.9166 1.7756 1.0164 0.5735 0.5735 0.3237 0.3237 0.4507 0.4507 0.4272
0.2373 0.2584 0.2584 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2022.64081374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.44699043
PAW double counting = 1803549.69916762 -1802999.36879866
entropy T*S EENTRO = -0.01033820
eigenvalues EBANDS = -666.14105252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.07729435 eV
energy without entropy = 407.08763255 energy(sigma->0) = 407.08074041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) :-0.3141014E+01 (-0.2405052E+00)
number of electron 136.0000010 magnetization 0.1887003
augmentation part -8.2604684 magnetization -0.0585053
Broyden mixing:
rms(total) = 0.14537E+02 rms(broyden)= 0.14537E+02
rms(prec ) = 0.14813E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5754
1.9200 1.7744 1.0159 0.5739 0.5739 0.3331 0.3331 0.4506 0.4506 0.4270
0.2374 0.2586 0.2586 0.0066 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.22272361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.22645789
PAW double counting = 1803869.67537493 -1803319.36849336
entropy T*S EENTRO = -0.02230349
eigenvalues EBANDS = -666.88523656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.93628030 eV
energy without entropy = 403.95858379 energy(sigma->0) = 403.94371480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.4024878E+00 (-0.3179255E-01)
number of electron 136.0000009 magnetization 0.1936036
augmentation part -8.2725100 magnetization -0.1636005
Broyden mixing:
rms(total) = 0.14898E+02 rms(broyden)= 0.14898E+02
rms(prec ) = 0.15169E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5782
2.0792 1.5937 1.0350 0.4739 0.4739 0.5845 0.5845 0.4507 0.4507 0.4207
0.2372 0.2715 0.2715 0.1587 0.1587 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.62844960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.18328022
PAW double counting = 1802509.74352591 -1801959.43534950
entropy T*S EENTRO = -0.01929850
eigenvalues EBANDS = -666.92947591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.53379246 eV
energy without entropy = 403.55309096 energy(sigma->0) = 403.54022530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.2628818E+00 (-0.3776275E-02)
number of electron 136.0000009 magnetization 0.1897828
augmentation part -8.2759917 magnetization -0.2304528
Broyden mixing:
rms(total) = 0.15076E+02 rms(broyden)= 0.15076E+02
rms(prec ) = 0.15345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
2.1420 1.5965 1.0122 0.5843 0.5843 0.4354 0.4354 0.4432 0.4432 0.4206
0.2359 0.2661 0.2661 0.2243 0.2243 0.1662 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.72667805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.16861650
PAW double counting = 1801796.62076371 -1801246.31235456
entropy T*S EENTRO = -0.01862657
eigenvalues EBANDS = -667.10969761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.27091070 eV
energy without entropy = 403.28953727 energy(sigma->0) = 403.27711955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.2300534E+00 (-0.3338548E-02)
number of electron 136.0000009 magnetization 0.1766903
augmentation part -8.2780128 magnetization -0.1563619
Broyden mixing:
rms(total) = 0.15126E+02 rms(broyden)= 0.15126E+02
rms(prec ) = 0.15396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5533
2.1114 1.6110 1.0143 0.4706 0.4706 0.5830 0.5830 0.4415 0.4415 0.4193
0.2618 0.2618 0.2739 0.2739 0.2349 0.2504 0.2504 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.81179111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.14928845
PAW double counting = 1804939.70802299 -1804389.42685552
entropy T*S EENTRO = -0.02360698
eigenvalues EBANDS = -666.78163716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.50096406 eV
energy without entropy = 403.52457104 energy(sigma->0) = 403.50883305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.1756049E+00 (-0.5620623E-02)
number of electron 136.0000009 magnetization 0.2683718
augmentation part -8.2713724 magnetization 0.1445708
Broyden mixing:
rms(total) = 0.15108E+02 rms(broyden)= 0.15108E+02
rms(prec ) = 0.15375E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5693
2.0433 1.6587 1.0088 0.6057 0.6057 0.5796 0.5796 0.3942 0.3942 0.4387
0.4387 0.4252 0.3176 0.3176 0.2797 0.2797 0.2386 0.2044 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.54863412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.17187057
PAW double counting = 1806712.79744265 -1806162.52287544
entropy T*S EENTRO = -0.02135199
eigenvalues EBANDS = -666.84226186
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.67656896 eV
energy without entropy = 403.69792094 energy(sigma->0) = 403.68368629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.1304075E+00 (-0.1763367E+00)
number of electron 136.0000009 magnetization 0.2885556
augmentation part -8.2819108 magnetization -0.8789526
Broyden mixing:
rms(total) = 0.14954E+02 rms(broyden)= 0.14954E+02
rms(prec ) = 0.15217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5632
1.9564 1.7428 0.9959 0.5934 0.5934 0.4238 0.5848 0.5848 0.3825 0.3825
0.4346 0.4346 0.4229 0.3467 0.3467 0.2868 0.2868 0.2421 0.2169 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2026.61872639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.12180371
PAW double counting = 1796399.07378741 -1795848.77277689
entropy T*S EENTRO = 0.03498870
eigenvalues EBANDS = -665.77461296
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.80697645 eV
energy without entropy = 403.77198775 energy(sigma->0) = 403.79531355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.1753849E+00 (-0.7628533E-02)
number of electron 136.0000009 magnetization 0.2062038
augmentation part -8.2808624 magnetization -1.0115211
Broyden mixing:
rms(total) = 0.14750E+02 rms(broyden)= 0.14750E+02
rms(prec ) = 0.15016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5450
1.8626 1.8626 0.9780 0.5632 0.5632 0.5872 0.5872 0.3502 0.3502 0.3540
0.3540 0.4377 0.4377 0.4220 0.3466 0.3466 0.2873 0.2873 0.2423 0.2181
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2026.28368738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.12914141
PAW double counting = 1797224.18705353 -1796673.88922623
entropy T*S EENTRO = 0.03495597
eigenvalues EBANDS = -665.92371339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 403.98236137 eV
energy without entropy = 403.94740540 energy(sigma->0) = 403.97070938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.1068791E+00 (-0.1641947E-01)
number of electron 136.0000009 magnetization 0.4759057
augmentation part -8.2747672 magnetization -0.3251713
Broyden mixing:
rms(total) = 0.14633E+02 rms(broyden)= 0.14633E+02
rms(prec ) = 0.14898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.8219 1.8219 0.8290 0.8290 1.0113 0.6121 0.6121 0.6009 0.6009 0.4022
0.4022 0.4210 0.4210 0.4207 0.3856 0.3856 0.3111 0.3111 0.2299 0.2395
0.2395 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.90281280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.19998694
PAW double counting = 1802339.29267373 -1801788.99050319
entropy T*S EENTRO = 0.02297339
eigenvalues EBANDS = -666.11922397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.08924049 eV
energy without entropy = 404.06626710 energy(sigma->0) = 404.08158270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3176
total energy-change (2. order) : 0.1044750E+01 (-0.5469896E+00)
number of electron 136.0000010 magnetization 0.9565689
augmentation part -8.2589917 magnetization -0.6755900
Broyden mixing:
rms(total) = 0.14791E+02 rms(broyden)= 0.14791E+02
rms(prec ) = 0.15049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
1.9681 1.6662 0.9210 0.9210 1.0261 0.6887 0.6887 0.5982 0.5982 0.4247
0.4247 0.4023 0.4023 0.4242 0.4242 0.4186 0.3126 0.3126 0.2860 0.2860
0.2487 0.2236 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2024.81906998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.14695847
PAW double counting = 1791026.61452099 -1790476.28454451
entropy T*S EENTRO = 0.03001104
eigenvalues EBANDS = -666.24608892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.13399043 eV
energy without entropy = 405.10397939 energy(sigma->0) = 405.12398675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.6366129E+01 (-0.2856884E+01)
number of electron 136.0000010 magnetization 1.5692065
augmentation part -8.2589454 magnetization -0.4487523
Broyden mixing:
rms(total) = 0.14946E+02 rms(broyden)= 0.14946E+02
rms(prec ) = 0.15200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
2.0129 1.5262 1.0988 1.0988 1.0689 0.8228 0.8228 0.5750 0.5750 0.4575
0.4575 0.4704 0.4704 0.4557 0.4557 0.4212 0.3551 0.3551 0.3336 0.3336
0.2654 0.2633 0.2249 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.17373587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.43229401
PAW double counting = 1799926.25849783 -1799375.97658443
entropy T*S EENTRO = 0.00943843
eigenvalues EBANDS = -663.17132267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.50011957 eV
energy without entropy = 411.49068113 energy(sigma->0) = 411.49697342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.1289165E+02 (-0.2054308E+01)
number of electron 136.0000011 magnetization -0.0940675
augmentation part -8.2146943 magnetization -1.9484480
Broyden mixing:
rms(total) = 0.15219E+02 rms(broyden)= 0.15219E+02
rms(prec ) = 0.15460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6301
2.0310 1.0711 1.4077 0.9539 0.9539 1.1669 0.7440 0.7440 0.6066 0.6066
0.4445 0.4445 0.5192 0.5192 0.4797 0.4797 0.4259 0.3463 0.3463 0.3444
0.3444 0.2860 0.2561 0.2247 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2024.78171780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -268.18234966
PAW double counting = 1795120.14338008 -1794569.83448432
entropy T*S EENTRO = 0.01047856
eigenvalues EBANDS = -659.94965436
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 424.39177279 eV
energy without entropy = 424.38129423 energy(sigma->0) = 424.38827994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) :-0.1322493E+02 (-0.1090568E+02)
number of electron 136.0000011 magnetization 0.4390871
augmentation part -8.2009978 magnetization 0.6724226
Broyden mixing:
rms(total) = 0.14791E+02 rms(broyden)= 0.14791E+02
rms(prec ) = 0.15069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
2.0310 1.4080 1.0698 0.9532 0.9532 1.1667 0.7438 0.7438 0.6066 0.6066
0.4445 0.4445 0.5191 0.5191 0.4797 0.4797 0.4259 0.3463 0.3463 0.3444
0.3444 0.2860 0.2561 0.2247 0.0015 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.17141526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.76851334
PAW double counting = 1823860.75653449 -1823310.40848323
entropy T*S EENTRO = -0.00924207
eigenvalues EBANDS = -667.21816020
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.16684067 eV
energy without entropy = 411.17608275 energy(sigma->0) = 411.16992136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3184
total energy-change (2. order) :-0.4011159E+01 (-0.1728396E+01)
number of electron 136.0000011 magnetization 0.4321239
augmentation part -8.2186506 magnetization -0.0922127
Broyden mixing:
rms(total) = 0.15015E+02 rms(broyden)= 0.15015E+02
rms(prec ) = 0.15283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6107
2.0962 1.3821 0.8946 0.8941 0.8941 1.1492 0.6696 0.7380 0.7380 0.6165
0.6165 0.4449 0.4449 0.5335 0.5335 0.4840 0.4840 0.4164 0.3485 0.3485
0.3569 0.3569 0.2812 0.2812 0.2533 0.2246 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.15312143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.71722761
PAW double counting = 1812477.25391984 -1811926.90880434
entropy T*S EENTRO = -0.00443699
eigenvalues EBANDS = -668.30076797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.15568179 eV
energy without entropy = 407.16011878 energy(sigma->0) = 407.15716079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.8940165E-01 (-0.6662280E-01)
number of electron 136.0000011 magnetization 0.5108574
augmentation part -8.2219561 magnetization -0.0208962
Broyden mixing:
rms(total) = 0.14972E+02 rms(broyden)= 0.14972E+02
rms(prec ) = 0.15241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5907
2.1697 1.2438 1.2438 0.8521 0.8521 0.7711 0.7711 0.7429 0.7429 0.6206
0.6206 0.4445 0.4445 0.5342 0.5342 0.4845 0.4845 0.4160 0.3482 0.3482
0.3654 0.3654 0.2892 0.2892 0.2540 0.2247 0.0767 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.96013137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.77749028
PAW double counting = 1811838.87653019 -1811288.52726081
entropy T*S EENTRO = -0.00435409
eigenvalues EBANDS = -668.52713379
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.06628014 eV
energy without entropy = 407.07063423 energy(sigma->0) = 407.06773150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) : 0.5170819E+00 (-0.5966597E-01)
number of electron 136.0000011 magnetization 0.5341356
augmentation part -8.2272724 magnetization -0.1165849
Broyden mixing:
rms(total) = 0.14961E+02 rms(broyden)= 0.14961E+02
rms(prec ) = 0.15232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6102
2.0638 1.4031 1.0758 1.0758 1.1492 0.9064 0.9064 0.7331 0.7331 0.6038
0.6038 0.5371 0.5371 0.4470 0.4470 0.4928 0.4928 0.4179 0.3786 0.3786
0.3454 0.3454 0.2956 0.2956 0.2545 0.2247 0.2731 0.2731 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.60932039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.33006931
PAW double counting = 1814422.65287819 -1813872.32339614
entropy T*S EENTRO = -0.01087589
eigenvalues EBANDS = -667.78197468
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.58336206 eV
energy without entropy = 407.59423795 energy(sigma->0) = 407.58698736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.1355522E+01 (-0.2352812E+00)
number of electron 136.0000011 magnetization -0.0041380
augmentation part -8.2262391 magnetization -0.6354238
Broyden mixing:
rms(total) = 0.15043E+02 rms(broyden)= 0.15043E+02
rms(prec ) = 0.15315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.0207 1.2442 1.3879 1.0443 1.0443 1.1770 0.7255 0.7255 0.6011 0.6011
0.5933 0.5933 0.5447 0.5447 0.4505 0.4505 0.5005 0.5005 0.3567 0.3567
0.4194 0.3860 0.3860 0.3440 0.3440 0.2993 0.2993 0.2547 0.2247 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.63576903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -281.00956059
PAW double counting = 1804013.18207811 -1803462.81709986
entropy T*S EENTRO = -0.00970985
eigenvalues EBANDS = -668.46821909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.22783998 eV
energy without entropy = 406.23754983 energy(sigma->0) = 406.23107660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3392
total energy-change (2. order) :-0.1336460E+00 (-0.1266309E+01)
number of electron 136.0000010 magnetization 0.5040371
augmentation part -8.2246216 magnetization 0.4433636
Broyden mixing:
rms(total) = 0.14735E+02 rms(broyden)= 0.14735E+02
rms(prec ) = 0.15012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6020
2.0189 1.2892 1.3857 1.0746 1.0746 1.1781 0.7130 0.7130 0.6397 0.6397
0.5899 0.5899 0.5443 0.5443 0.4523 0.4523 0.5005 0.5005 0.3624 0.3624
0.4191 0.3856 0.3856 0.3440 0.3440 0.2990 0.2990 0.2547 0.2247 0.0066
0.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.67143534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.69793605
PAW double counting = 1816212.04402617 -1815661.64223570
entropy T*S EENTRO = -0.00598886
eigenvalues EBANDS = -669.91835651
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.09419400 eV
energy without entropy = 406.10018286 energy(sigma->0) = 406.09619029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2816
total energy-change (2. order) : 0.1031233E+01 (-0.1332183E+01)
number of electron 136.0000011 magnetization 0.4759698
augmentation part -8.2188454 magnetization -0.1696166
Broyden mixing:
rms(total) = 0.14843E+02 rms(broyden)= 0.14843E+02
rms(prec ) = 0.15120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6038
2.0296 1.3685 1.0115 1.0115 1.0202 0.9221 1.1841 0.7523 0.7523 0.5130
0.5130 0.5883 0.5883 0.5481 0.5481 0.4468 0.4468 0.5033 0.5033 0.4171
0.4171 0.4161 0.3862 0.3862 0.3437 0.3437 0.2981 0.2981 0.2247 0.2551
0.2782 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.13617049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.68996269
PAW double counting = 1806277.36192112 -1805726.98008457
entropy T*S EENTRO = -0.00613321
eigenvalues EBANDS = -668.41026351
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.12542693 eV
energy without entropy = 407.13156015 energy(sigma->0) = 407.12747134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) :-0.3461312E+00 (-0.3915089E-01)
number of electron 136.0000011 magnetization 0.3639090
augmentation part -8.2202310 magnetization -0.2170731
Broyden mixing:
rms(total) = 0.14940E+02 rms(broyden)= 0.14940E+02
rms(prec ) = 0.15217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5904
2.0429 1.3381 1.0126 1.0126 0.9783 0.9783 1.2015 0.7457 0.7457 0.5417
0.5417 0.5897 0.5897 0.5484 0.5484 0.4516 0.4516 0.5031 0.5031 0.3916
0.3916 0.4168 0.3873 0.3873 0.3438 0.3438 0.2995 0.2995 0.2547 0.2247
0.0066 0.2065 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.02363733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.80919504
PAW double counting = 1806429.59185461 -1805879.20888893
entropy T*S EENTRO = -0.00309759
eigenvalues EBANDS = -668.75386029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.77929571 eV
energy without entropy = 406.78239330 energy(sigma->0) = 406.78032824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.3314444E+00 (-0.2833893E-01)
number of electron 136.0000011 magnetization 0.6790223
augmentation part -8.2218967 magnetization 0.2187557
Broyden mixing:
rms(total) = 0.14927E+02 rms(broyden)= 0.14927E+02
rms(prec ) = 0.15203E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6250
2.0272 1.1358 1.1358 1.3605 1.0340 1.0340 1.1740 0.8080 0.8080 0.7241
0.7241 0.6239 0.6239 0.5579 0.5579 0.4326 0.4326 0.4241 0.4241 0.5050
0.5050 0.4226 0.4226 0.3426 0.3426 0.3976 0.3976 0.4121 0.3608 0.3069
0.3069 0.2548 0.2247 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.98960934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.98676996
PAW double counting = 1806944.81121025 -1806394.42532815
entropy T*S EENTRO = 0.00120741
eigenvalues EBANDS = -668.94897920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.44785131 eV
energy without entropy = 406.44664389 energy(sigma->0) = 406.44744884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) : 0.1752806E+01 (-0.4475510E+00)
number of electron 136.0000011 magnetization 0.8965811
augmentation part -8.2118781 magnetization -0.3951593
Broyden mixing:
rms(total) = 0.15155E+02 rms(broyden)= 0.15155E+02
rms(prec ) = 0.15421E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
1.8141 1.3620 1.3620 1.5768 1.1028 1.1028 0.9643 0.9643 1.1552 0.8128
0.8128 0.6642 0.6642 0.5852 0.5852 0.4469 0.4469 0.4283 0.4283 0.5041
0.5041 0.5112 0.5112 0.4094 0.4094 0.4207 0.4109 0.4109 0.3422 0.3422
0.3050 0.3050 0.2247 0.2548 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2019.29797231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -280.50342884
PAW double counting = 1794893.62157423 -1794343.17198503
entropy T*S EENTRO = -0.02203645
eigenvalues EBANDS = -669.41161487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.20065701 eV
energy without entropy = 408.22269346 energy(sigma->0) = 408.20800249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.1576138E+01 (-0.8678687E+00)
number of electron 136.0000011 magnetization 1.7964690
augmentation part -8.1894254 magnetization -0.1932257
Broyden mixing:
rms(total) = 0.15251E+02 rms(broyden)= 0.15251E+02
rms(prec ) = 0.15498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.5362 1.5362 1.7091 1.7091 1.0860 1.0860 1.0610 1.0610 1.1707 0.8536
0.8536 0.6845 0.6845 0.6077 0.6077 0.4511 0.4511 0.4272 0.4272 0.5310
0.5310 0.4861 0.4861 0.4445 0.4445 0.4126 0.4126 0.3422 0.3422 0.4120
0.3989 0.3054 0.3054 0.2548 0.2247 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2017.86361868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.88584361
PAW double counting = 1789609.65822150 -1789059.12993703
entropy T*S EENTRO = -0.03483614
eigenvalues EBANDS = -669.95331134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.77679499 eV
energy without entropy = 409.81163113 energy(sigma->0) = 409.78840704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2912
total energy-change (2. order) : 0.1353570E+02 (-0.3262438E+01)
number of electron 136.0000011 magnetization 2.5793253
augmentation part -8.1828408 magnetization 0.0393429
Broyden mixing:
rms(total) = 0.15622E+02 rms(broyden)= 0.15622E+02
rms(prec ) = 0.15853E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.5547 1.5547 1.7100 1.7100 1.0813 1.0813 1.0747 1.0747 1.1722 0.8542
0.8542 0.6840 0.6840 0.6078 0.6078 0.4515 0.4515 0.4271 0.4271 0.5320
0.5320 0.4817 0.4817 0.4449 0.4449 0.4088 0.4088 0.3422 0.3422 0.4155
0.3865 0.3055 0.3055 0.2548 0.2247 0.0066 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2015.55176894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.67131882
PAW double counting = 1776817.09156259 -1776266.45069933
entropy T*S EENTRO = -0.01645065
eigenvalues EBANDS = -668.07495486
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 423.31249028 eV
energy without entropy = 423.32894093 energy(sigma->0) = 423.31797383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.1312688E+02 (-0.2171069E+01)
number of electron 136.0000012 magnetization 2.6152995
augmentation part -8.1800042 magnetization -0.0422382
Broyden mixing:
rms(total) = 0.15434E+02 rms(broyden)= 0.15434E+02
rms(prec ) = 0.15654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
1.8810 1.6188 1.6188 1.4634 1.1110 1.1110 1.0596 1.0596 1.2287 0.8556
0.8556 0.6887 0.6887 0.5979 0.5979 0.4538 0.4538 0.5306 0.5306 0.4274
0.4274 0.4933 0.4933 0.4389 0.4389 0.4188 0.4188 0.4133 0.4133 0.3422
0.3422 0.3053 0.3053 0.2548 0.2247 0.3439 0.3439 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2016.78653320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.32207618
PAW double counting = 1761961.43335516 -1761410.74846133
entropy T*S EENTRO = -0.00350031
eigenvalues EBANDS = -663.11953853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.43936589 eV
energy without entropy = 436.44286620 energy(sigma->0) = 436.44053266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.2781160E+00 (-0.1740475E+00)
number of electron 136.0000012 magnetization 2.5401960
augmentation part -8.1719116 magnetization -0.1159691
Broyden mixing:
rms(total) = 0.15283E+02 rms(broyden)= 0.15283E+02
rms(prec ) = 0.15503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
1.8707 1.6086 1.6086 1.4559 1.0990 1.0990 1.0644 1.0644 1.2360 0.8518
0.8518 0.6880 0.6880 0.6003 0.6003 0.4537 0.4537 0.5310 0.5310 0.4274
0.4274 0.4928 0.4928 0.4422 0.4422 0.4212 0.4212 0.4157 0.4157 0.3422
0.3422 0.3053 0.3053 0.2548 0.2247 0.3418 0.3418 0.0156 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2016.88863381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.98481780
PAW double counting = 1761109.17254496 -1760558.48848259
entropy T*S EENTRO = -0.00254447
eigenvalues EBANDS = -663.07670470
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.71748186 eV
energy without entropy = 436.72002633 energy(sigma->0) = 436.71833002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.5131563E+00 (-0.1754529E-01)
number of electron 136.0000012 magnetization 2.5492278
augmentation part -8.1775781 magnetization -0.1491915
Broyden mixing:
rms(total) = 0.15228E+02 rms(broyden)= 0.15228E+02
rms(prec ) = 0.15452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
1.8874 1.6053 1.6053 1.4341 1.0947 1.0947 1.0662 1.0662 1.2433 0.8509
0.8509 0.6877 0.6877 0.5999 0.5999 0.4537 0.4537 0.5310 0.5310 0.4275
0.4275 0.4927 0.4927 0.4420 0.4420 0.4209 0.4209 0.4153 0.4153 0.3422
0.3422 0.3053 0.3053 0.2548 0.2247 0.3429 0.3429 0.0715 0.0066 0.0513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2016.83773974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.28409945
PAW double counting = 1763045.62824749 -1762494.93876791
entropy T*S EENTRO = -0.00384952
eigenvalues EBANDS = -663.34558558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.20432557 eV
energy without entropy = 436.20817510 energy(sigma->0) = 436.20560875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.7743050E-01 (-0.1627166E-02)
number of electron 136.0000012 magnetization 2.3155275
augmentation part -8.1783896 magnetization -0.3797609
Broyden mixing:
rms(total) = 0.15266E+02 rms(broyden)= 0.15266E+02
rms(prec ) = 0.15490E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
1.6145 1.6145 1.6979 1.6979 1.1382 1.1382 1.0300 1.0300 1.1668 0.8440
0.8440 0.6850 0.6850 0.6434 0.6434 0.4145 0.4532 0.4532 0.5412 0.5412
0.4266 0.4266 0.4721 0.4721 0.4873 0.4873 0.4254 0.4003 0.4003 0.3425
0.3425 0.3747 0.3063 0.3063 0.2548 0.3008 0.2247 0.2193 0.2193 0.0066
0.2120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2016.84821028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.21951888
PAW double counting = 1762679.57539844 -1762128.88551233
entropy T*S EENTRO = -0.00370294
eigenvalues EBANDS = -663.32281822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 436.28175607 eV
energy without entropy = 436.28545901 energy(sigma->0) = 436.28299038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.2205790E+01 (-0.1283760E+01)
number of electron 136.0000012 magnetization 2.4024453
augmentation part -8.1369464 magnetization -0.0081861
Broyden mixing:
rms(total) = 0.15603E+02 rms(broyden)= 0.15603E+02
rms(prec ) = 0.15825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.6150 1.6150 1.6797 1.6797 1.1301 1.1301 1.0400 1.0400 1.1933 0.8479
0.8479 0.6910 0.6910 0.6417 0.6417 0.4528 0.4528 0.5419 0.5419 0.4267
0.4267 0.2824 0.2824 0.4794 0.4794 0.4905 0.4905 0.4048 0.4048 0.4266
0.3423 0.3423 0.3673 0.3673 0.3048 0.3048 0.2548 0.2247 0.2252 0.2252
0.0066 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2011.23241526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.56688048
PAW double counting = 1748402.04979968 -1747851.26401195
entropy T*S EENTRO = -0.00268505
eigenvalues EBANDS = -667.48238130
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.48754591 eV
energy without entropy = 438.49023096 energy(sigma->0) = 438.48844093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1348252E+01 (-0.2901239E+00)
number of electron 136.0000012 magnetization 2.4010027
augmentation part -8.1196048 magnetization -0.0235972
Broyden mixing:
rms(total) = 0.15668E+02 rms(broyden)= 0.15668E+02
rms(prec ) = 0.15890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6189
1.6099 1.6099 1.6553 1.6553 1.1258 1.1258 1.0421 1.0421 1.2352 0.8465
0.8465 0.6908 0.6908 0.6468 0.6468 0.4143 0.4143 0.4527 0.4527 0.5424
0.5424 0.4267 0.4267 0.4792 0.4792 0.4921 0.4921 0.4016 0.4016 0.4264
0.3424 0.3424 0.2208 0.2208 0.3748 0.0066 0.2247 0.3050 0.3050 0.3054
0.2546 0.2542 0.1442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2011.19142791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.30902903
PAW double counting = 1752009.51573013 -1751458.75730996
entropy T*S EENTRO = -0.00058975
eigenvalues EBANDS = -668.10420027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.13929350 eV
energy without entropy = 437.13988324 energy(sigma->0) = 437.13949008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.6275896E-01 (-0.1938072E-01)
number of electron 136.0000012 magnetization 2.2526752
augmentation part -8.1171770 magnetization -0.1833501
Broyden mixing:
rms(total) = 0.15609E+02 rms(broyden)= 0.15609E+02
rms(prec ) = 0.15832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6082
1.5880 1.5880 1.5620 1.5620 1.3589 1.1067 1.1067 1.0647 1.0647 0.8467
0.8467 0.6905 0.6905 0.6443 0.6443 0.4490 0.4490 0.4530 0.4530 0.5462
0.5462 0.4266 0.4266 0.4799 0.4799 0.4951 0.4951 0.4020 0.4020 0.4258
0.3424 0.3424 0.3675 0.3675 0.3048 0.3048 0.2548 0.2247 0.2177 0.2177
0.0066 0.1663 0.1663 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2011.15394115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.28040772
PAW double counting = 1751728.96639696 -1751178.20594706
entropy T*S EENTRO = -0.00076721
eigenvalues EBANDS = -668.10940165
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.20205246 eV
energy without entropy = 437.20281967 energy(sigma->0) = 437.20230820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) :-0.2623685E+01 (-0.1291229E+00)
number of electron 136.0000012 magnetization 21.0305952
augmentation part -8.1039865 magnetization 18.5943608
Broyden mixing:
rms(total) = 0.15597E+02 rms(broyden)= 0.15597E+02
rms(prec ) = 0.15826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6176
2.1612 1.6605 1.6605 0.9463 0.9463 1.0537 1.0537 0.8768 0.8768 0.9285
0.9285 0.8451 0.8451 0.5424 0.5424 0.3313 0.4198 0.4198 0.6404 0.6404
0.3455 0.3455 0.1651 0.1651 0.0030 0.4731 0.4731 0.3889 0.3889 0.4289
0.4289 0.4294 0.4294 0.4186 0.1728 0.1728 0.2827 0.2827 0.2404 0.3491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2009.54531498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.07155111
PAW double counting = 1757950.96608975 -1757400.19285120
entropy T*S EENTRO = -0.00218313
eigenvalues EBANDS = -670.56194260
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.57836701 eV
energy without entropy = 434.58055014 energy(sigma->0) = 434.57909472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 3104
total energy-change (2. order) : 0.1948163E+03 (-0.5507468E+02)
number of electron 136.0000014 magnetization 21.6352874
augmentation part -7.6031754 magnetization 22.7534847
Broyden mixing:
rms(total) = 0.28716E+02 rms(broyden)= 0.28715E+02
rms(prec ) = 0.28796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6058
1.9329 1.5738 1.5738 1.7234 0.9350 0.9350 0.9415 0.9415 0.8464 0.8464
0.5955 0.5955 0.7970 0.7970 0.3484 0.7256 0.6673 0.6673 0.4315 0.4315
0.3137 0.3137 0.1645 0.1645 0.4626 0.4626 0.0030 0.3917 0.3917 0.4327
0.4327 0.4414 0.4298 0.4298 0.1667 0.1667 0.3315 0.2868 0.2868 0.2284
0.2284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2035.09277603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -84.71669633
PAW double counting = 1382114.34329744 -1381560.12363289
entropy T*S EENTRO = -0.01480021
eigenvalues EBANDS = -631.98687745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.39463481 eV
energy without entropy = 629.40943502 energy(sigma->0) = 629.39956821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) : 0.2192985E+04 (-0.2434978E+02)
number of electron 136.0000016 magnetization 21.2765076
augmentation part -7.7726134 magnetization 21.1109616
Broyden mixing:
rms(total) = 0.21592E+03 rms(broyden)= 0.21592E+03
rms(prec ) = 0.21594E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
1.9576 1.5776 1.5776 1.7323 0.9269 0.9269 0.8593 0.8593 0.9046 0.9046
0.8079 0.8079 0.5965 0.5965 0.3488 0.6707 0.6707 0.7038 0.4504 0.4504
0.3104 0.3104 0.4607 0.4607 0.1600 0.1600 0.3916 0.3916 0.4350 0.4350
0.4485 0.4325 0.4325 0.0030 0.0000 0.1683 0.1683 0.3204 0.2895 0.2895
0.2274 0.2274
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2031.53293272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -84.58583231
PAW double counting = 1358738.58558461 -1355939.62396354
entropy T*S EENTRO = -0.03297580
eigenvalues EBANDS = -687.41610644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2822.37989407 eV
energy without entropy = 2822.41286987 energy(sigma->0) = 2822.39088600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 4112
total energy-change (2. order) :-0.2186504E+04 (-0.3130460E+02)
number of electron 136.0000020 magnetization 19.9056079
augmentation part -7.6383040 magnetization 20.3097923
Broyden mixing:
rms(total) = 0.38572E+02 rms(broyden)= 0.38572E+02
rms(prec ) = 0.38686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5779
1.5735 1.5735 1.8575 1.8575 0.8928 0.8928 0.9352 0.9352 0.8566 0.8566
0.7912 0.7912 0.6030 0.6030 0.3812 0.6762 0.6762 0.4430 0.4430 0.6483
0.3286 0.3286 0.4411 0.4411 0.1502 0.1502 0.3888 0.3888 0.4375 0.4375
0.4521 0.4417 0.4417 0.0030 0.0018 0.1170 0.1170 0.3315 0.2877 0.2877
0.2426 0.1724 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2030.98208491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -85.08966009
PAW double counting = 1357382.39354763 -1356811.17083200
entropy T*S EENTRO = -0.02674174
eigenvalues EBANDS = -646.23428749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.87606169 eV
energy without entropy = 635.90280343 energy(sigma->0) = 635.88497561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.5017986E+01 (-0.4554627E+01)
number of electron 136.0000019 magnetization 18.3400047
augmentation part -7.6396033 magnetization 21.4285910
Broyden mixing:
rms(total) = 0.38630E+02 rms(broyden)= 0.38630E+02
rms(prec ) = 0.38688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.8967 1.8967 1.5279 1.5279 1.1291 1.1291 0.8186 0.8186 0.8295 0.8295
0.4200 0.6003 0.6003 0.7448 0.7448 0.6204 0.6204 0.6881 0.6881 0.6635
0.1751 0.3278 0.3278 0.4040 0.4040 0.1865 0.1865 0.0030 0.0017 0.0348
0.4135 0.4135 0.4372 0.4372 0.4291 0.4103 0.4103 0.1753 0.1753 0.2602
0.2602 0.2657 0.3084 0.3084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2026.69090635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -85.50044677
PAW double counting = 1259747.76768767 -1259196.33080837
entropy T*S EENTRO = -0.02684847
eigenvalues EBANDS = -635.34672184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.85807617 eV
energy without entropy = 630.88492463 energy(sigma->0) = 630.86702566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.2138913E+03 (-0.1513303E+03)
number of electron 136.0000016 magnetization 20.3763240
augmentation part -7.6395126 magnetization 22.7161720
Broyden mixing:
rms(total) = 0.65086E+03 rms(broyden)= 0.65086E+03
rms(prec ) = 0.65086E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
1.4594 1.4594 1.7184 1.7184 0.7495 0.7495 0.4874 0.9025 0.9025 0.7426
0.7426 0.8489 0.7826 0.7826 0.2468 0.4333 0.4333 0.3504 0.3504 0.5314
0.5314 0.4563 0.4563 0.1281 0.1281 0.0041 0.0017 0.0003 0.4177 0.4177
0.4557 0.4557 0.2253 0.2253 0.3531 0.3531 0.1592 0.2245 0.2245 0.2958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2026.65996054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -104.30000496
PAW double counting = 1210816.92432568 -1210271.52770338
entropy T*S EENTRO = 0.00380835
eigenvalues EBANDS = -824.45977988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 416.96680556 eV
energy without entropy = 416.96299721 energy(sigma->0) = 416.96553611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.2288953E+03 (-0.1433790E+03)
number of electron 136.0000016 magnetization 20.4550766
augmentation part -7.6711072 magnetization 19.1326329
Broyden mixing:
rms(total) = 0.28833E+02 rms(broyden)= 0.28831E+02
rms(prec ) = 0.28877E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5363
1.4604 1.4604 1.6399 1.6399 0.7493 0.7493 0.9282 0.9282 0.8722 0.7796
0.7796 0.6819 0.6819 0.4077 0.4292 0.4292 0.2720 0.2720 0.5241 0.5241
0.3578 0.3578 0.1695 0.1695 0.4503 0.4503 0.4287 0.4287 0.4565 0.4565
0.0044 0.0017 0.0004 0.3314 0.3314 0.2750 0.2750 0.1566 0.1955 0.1955
0.2853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2031.64356606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -103.60360693
PAW double counting = 1291078.53595582 -1290513.22812029
entropy T*S EENTRO = 0.02912478
eigenvalues EBANDS = -611.21383607
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 645.86207154 eV
energy without entropy = 645.83294677 energy(sigma->0) = 645.85236328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.7117113E+01 (-0.1157515E+02)
number of electron 136.0000016 magnetization 21.3939187
augmentation part -7.9754594 magnetization 21.9081009
Broyden mixing:
rms(total) = 0.21605E+02 rms(broyden)= 0.21605E+02
rms(prec ) = 0.21628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5396
1.4408 1.4408 1.6141 1.6141 0.6645 0.9401 0.9401 0.5630 0.5630 0.4670
0.4670 0.5756 0.5756 0.8714 0.7840 0.7840 0.6576 0.6576 0.3618 0.3618
0.5262 0.5262 0.1309 0.1309 0.4613 0.4613 0.4562 0.4562 0.4220 0.4220
0.0045 0.0004 0.0017 0.2938 0.2938 0.3344 0.3344 0.2986 0.1436 0.1641
0.2123 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2040.00946796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -126.73886462
PAW double counting = 1285408.44806930 -1284824.29298132
entropy T*S EENTRO = -0.03330578
eigenvalues EBANDS = -605.61461174
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.74495816 eV
energy without entropy = 638.77826394 energy(sigma->0) = 638.75606009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 3624
total energy-change (2. order) :-0.2157523E+02 (-0.4766557E+01)
number of electron 136.0000014 magnetization 21.6638988
augmentation part -8.0679401 magnetization 25.0746699
Broyden mixing:
rms(total) = 0.19973E+02 rms(broyden)= 0.19973E+02
rms(prec ) = 0.20001E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5449
1.4250 1.4250 1.6318 1.6318 0.7905 0.9476 0.9476 0.5675 0.5675 0.5317
0.5317 0.8733 0.7552 0.7552 0.5701 0.5701 0.7408 0.7408 0.3416 0.3416
0.5453 0.5453 0.1315 0.1315 0.4523 0.4523 0.4587 0.4587 0.4191 0.4191
0.3222 0.3222 0.0044 0.0017 0.0004 0.3334 0.3334 0.3188 0.3188 0.1530
0.1905 0.1905 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2048.05034452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -110.83691256
PAW double counting = 1308531.36571801 -1307980.55408380
entropy T*S EENTRO = 0.00775465
eigenvalues EBANDS = -601.74852596
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.16972610 eV
energy without entropy = 617.16197145 energy(sigma->0) = 617.16714122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.3849254E+02 (-0.1350407E+03)
number of electron 136.0000014 magnetization 21.6627205
augmentation part -7.7319952 magnetization 24.4722278
Broyden mixing:
rms(total) = 0.18602E+03 rms(broyden)= 0.18602E+03
rms(prec ) = 0.18602E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
1.4227 1.4227 1.6307 1.6307 0.8276 0.9495 0.9495 0.5507 0.5507 0.5375
0.5375 0.8675 0.7618 0.7618 0.5812 0.5812 0.7367 0.7367 0.5493 0.5493
0.3427 0.3427 0.1312 0.1312 0.4551 0.4551 0.4593 0.4593 0.4194 0.4194
0.3307 0.3307 0.0068 0.0044 0.0017 0.0004 0.3376 0.3376 0.1546 0.1842
0.1842 0.3195 0.3195 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2049.05382242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -101.96774756
PAW double counting = 1301632.13295338 -1300890.17167645
entropy T*S EENTRO = -0.02242197
eigenvalues EBANDS = -762.24113764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.66226763 eV
energy without entropy = 655.68468960 energy(sigma->0) = 655.66974162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.1996118E+03 (-0.3821207E+02)
number of electron 136.0000014 magnetization 24.6477128
augmentation part -7.8770749 magnetization 26.3879779
Broyden mixing:
rms(total) = 0.29538E+02 rms(broyden)= 0.29538E+02
rms(prec ) = 0.29558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5460
2.2210 1.6616 1.6616 1.2606 1.2606 0.9192 0.9536 0.9536 0.5936 0.5936
0.3947 0.6615 0.6615 0.6599 0.5890 0.5890 0.2063 0.2063 0.4686 0.4686
0.5263 0.3975 0.3975 0.2661 0.2661 0.4502 0.3899 0.3899 0.3978 0.1726
0.1726 0.0371 0.2683 0.2683 0.1845 0.1845 0.0808 0.0048 0.0003 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2048.97288659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -100.24890262
PAW double counting = 1302001.99522032 -1301233.19913602
entropy T*S EENTRO = -0.02918784
eigenvalues EBANDS = -591.25712416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 855.27410337 eV
energy without entropy = 855.30329122 energy(sigma->0) = 855.28383265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1732899E+03 (-0.2409289E+02)
number of electron 136.0000015 magnetization 23.3352591
augmentation part -7.7527852 magnetization 30.7393685
Broyden mixing:
rms(total) = 0.22243E+02 rms(broyden)= 0.22243E+02
rms(prec ) = 0.22319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5495
2.2288 1.6461 1.6461 1.2440 1.2440 0.9551 0.9453 0.9453 0.6013 0.6013
0.4452 0.6577 0.6577 0.6231 0.6231 0.6517 0.2736 0.2736 0.4378 0.4378
0.2649 0.2649 0.4510 0.4510 0.2788 0.2788 0.5009 0.4340 0.4340 0.3838
0.3838 0.2668 0.2668 0.1861 0.1861 0.1818 0.1582 0.0123 0.0061 0.0017
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2049.79774563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -68.69608547
PAW double counting = 1266949.00526878 -1266384.21470997
entropy T*S EENTRO = -0.02543897
eigenvalues EBANDS = -591.27323067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.98417836 eV
energy without entropy = 682.00961732 energy(sigma->0) = 681.99265801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.4611269E+02 (-0.7031577E+01)
number of electron 136.0000015 magnetization 21.0836741
augmentation part -7.8189840 magnetization 28.5214950
Broyden mixing:
rms(total) = 0.33250E+02 rms(broyden)= 0.33250E+02
rms(prec ) = 0.33294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5467
2.2357 1.6525 1.6525 1.2672 1.2672 0.9875 0.9371 0.9371 0.6371 0.6371
0.4383 0.6567 0.6567 0.6965 0.6283 0.6283 0.2684 0.2684 0.4483 0.4483
0.2868 0.2868 0.4566 0.4566 0.3056 0.3056 0.4758 0.4415 0.4415 0.3784
0.3784 0.2706 0.2706 0.2037 0.2037 0.1518 0.1518 0.1341 0.0081 0.0016
0.0010 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2046.95605266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -89.18317835
PAW double counting = 1259736.66900647 -1259187.62303020
entropy T*S EENTRO = 0.00205938
eigenvalues EBANDS = -604.02343668
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.87148825 eV
energy without entropy = 635.86942888 energy(sigma->0) = 635.87080179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.2379192E+02 (-0.4424081E+01)
number of electron 136.0000015 magnetization 17.6632835
augmentation part -7.7943047 magnetization 21.9093818
Broyden mixing:
rms(total) = 0.22604E+02 rms(broyden)= 0.22604E+02
rms(prec ) = 0.22663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.2280 1.1890 1.6690 1.6690 1.2841 1.2841 0.9332 0.9332 0.6826 0.6826
0.4504 0.7784 0.6863 0.6863 0.2615 0.2615 0.5018 0.5018 0.5945 0.5945
0.2669 0.2669 0.3366 0.3366 0.4690 0.4690 0.4771 0.4146 0.4146 0.4264
0.4264 0.1849 0.1849 0.2768 0.2768 0.2491 0.2491 0.2185 0.1402 0.0106
0.0001 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2042.59004013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -115.37267409
PAW double counting = 1255582.41260691 -1255032.26049097
entropy T*S EENTRO = -0.03157863
eigenvalues EBANDS = -607.06437148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.07957190 eV
energy without entropy = 612.11115052 energy(sigma->0) = 612.09009811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1049690E+04 (-0.1990664E+03)
number of electron 136.0000016 magnetization 17.4831405
augmentation part -7.7818350 magnetization 20.1341278
Broyden mixing:
rms(total) = 0.17650E+03 rms(broyden)= 0.17650E+03
rms(prec ) = 0.17650E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
2.2319 1.1724 1.6676 1.6676 1.2833 1.2833 0.9333 0.9333 0.6836 0.6836
0.4503 0.7757 0.6871 0.6871 0.2634 0.2634 0.4981 0.4981 0.5946 0.5946
0.2653 0.2653 0.3398 0.3398 0.4689 0.4689 0.4774 0.4129 0.4129 0.4260
0.4260 0.1859 0.1859 0.2773 0.2773 0.2489 0.2489 0.2184 0.1384 0.0463
0.0079 0.0057 0.0017 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.67330902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -142.99939469
PAW double counting = 1259594.57310879 -1257954.63217203
entropy T*S EENTRO = -0.01590859
eigenvalues EBANDS = -624.46876104
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1661.76968372 eV
energy without entropy = 1661.78559230 energy(sigma->0) = 1661.77498658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.1132229E+04 (-0.4316785E+02)
number of electron 136.0000009 magnetization 11.8524885
augmentation part -8.6272335 magnetization 16.8661056
Broyden mixing:
rms(total) = 0.16384E+03 rms(broyden)= 0.16384E+03
rms(prec ) = 0.16386E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4973
1.8264 1.4509 1.4509 1.1314 1.1314 1.0853 0.5420 0.6468 0.6468 0.7459
0.7459 0.3394 0.6146 0.6146 0.5267 0.5267 0.2375 0.2375 0.2749 0.2749
0.3087 0.3087 0.5211 0.5211 0.4132 0.4132 0.4495 0.4014 0.2341 0.2341
0.2805 0.2805 0.2230 0.1614 0.0646 0.0108 0.0108 0.0023 0.0015 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.86576868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.37421991
PAW double counting = 1263946.29496197 -1263422.08941964
entropy T*S EENTRO = -0.01356860
eigenvalues EBANDS = -640.39723861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 529.54086681 eV
energy without entropy = 529.55443541 energy(sigma->0) = 529.54538968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.6037575E+02 (-0.2047218E+03)
number of electron 136.0000014 magnetization 8.4147876
augmentation part -7.8069687 magnetization 8.6761496
Broyden mixing:
rms(total) = 0.14805E+02 rms(broyden)= 0.14805E+02
rms(prec ) = 0.14868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
1.8393 1.4801 1.4801 1.0973 1.0973 1.1416 0.5849 0.8182 0.8182 0.7544
0.7544 0.3222 0.2634 0.2634 0.5167 0.5167 0.6038 0.6038 0.5617 0.4625
0.4625 0.3151 0.3151 0.2632 0.2632 0.4425 0.4425 0.4557 0.2760 0.2760
0.3027 0.3027 0.2898 0.1390 0.1390 0.0641 0.0641 0.0041 0.0007 0.0018
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2043.29235536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -155.01216714
PAW double counting = 1328168.45296197 -1327599.82383384
entropy T*S EENTRO = -0.00034801
eigenvalues EBANDS = -607.39376342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.91661448 eV
energy without entropy = 589.91696249 energy(sigma->0) = 589.91673048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.4953152E+02 (-0.5846839E+01)
number of electron 136.0000013 magnetization 4.9713422
augmentation part -7.9200469 magnetization 5.4985987
Broyden mixing:
rms(total) = 0.15674E+02 rms(broyden)= 0.15674E+02
rms(prec ) = 0.15713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.8655 1.4997 1.4073 1.4073 1.0566 1.0566 0.8819 0.8819 0.5240 0.7644
0.7644 0.3418 0.5420 0.5420 0.2648 0.2648 0.5925 0.5925 0.4998 0.4998
0.2800 0.2800 0.3280 0.3280 0.5087 0.5087 0.4377 0.4377 0.4480 0.3747
0.2989 0.2989 0.2452 0.2452 0.2568 0.1615 0.0501 0.0501 0.0042 0.0007
0.0012 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2032.06345852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -185.02988700
PAW double counting = 1321431.79568158 -1320878.00190714
entropy T*S EENTRO = -0.03136371
eigenvalues EBANDS = -623.27008902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 540.38509648 eV
energy without entropy = 540.41646019 energy(sigma->0) = 540.39555105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 3008
total energy-change (2. order) : 0.1321725E+03 (-0.9047839E+02)
number of electron 136.0000015 magnetization 3.1767768
augmentation part -7.8212855 magnetization 2.7080147
Broyden mixing:
rms(total) = 0.13581E+02 rms(broyden)= 0.13581E+02
rms(prec ) = 0.13604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
1.8778 1.4568 1.4362 1.4362 1.0769 1.0769 0.8197 0.8197 0.5055 0.7792
0.7792 0.6871 0.6871 0.3386 0.2656 0.2656 0.5508 0.5508 0.5970 0.5970
0.5111 0.5111 0.2834 0.2834 0.3122 0.3122 0.5273 0.4876 0.4253 0.4253
0.3475 0.3137 0.3137 0.2557 0.2557 0.1806 0.1806 0.0496 0.0496 0.0042
0.0007 0.0017 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2023.91933127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -203.38433799
PAW double counting = 1361482.58407764 -1360777.38776220
entropy T*S EENTRO = -0.02184961
eigenvalues EBANDS = -632.29931137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 672.55760547 eV
energy without entropy = 672.57945508 energy(sigma->0) = 672.56488867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.7564514E+07 (-0.3577404E+07)
number of electron 136.0083209 magnetization 3.1230990
augmentation part -9.1840641 magnetization 12.3783388
Broyden mixing:
rms(total) = 0.99373E+03 rms(broyden)= 0.99373E+03
rms(prec ) = 0.99373E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5145
1.8790 1.4580 1.4343 1.4343 1.0795 1.0795 0.8185 0.8185 0.4965 0.7793
0.7793 0.6863 0.6863 0.3452 0.2670 0.2670 0.5516 0.5516 0.5969 0.5969
0.5114 0.5114 0.2834 0.2834 0.3113 0.3113 0.5264 0.4880 0.4252 0.4252
0.3474 0.3135 0.3135 0.2561 0.2561 0.1806 0.1806 0.0499 0.0499 0.0061
0.0012 0.0017 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.14830498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -216.64374060
PAW double counting = 1383131.09649609 -1381538.61849178
entropy T*S EENTRO = 0.03442161
eigenvalues EBANDS = -7566024.14871965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7563841.44221903 eV
energy without entropy = -7563841.47664064 energy(sigma->0) = -7563841.45369290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.7564379E+07 (-0.5582088E+03)
number of electron 135.9999529 magnetization 1.6166434
augmentation part -7.6606451 magnetization -13.7083594
Broyden mixing:
rms(total) = 0.13754E+02 rms(broyden)= 0.13752E+02
rms(prec ) = 0.13798E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
1.8852 1.6868 0.8308 1.1473 1.1473 0.9519 0.9519 0.7571 0.7571 0.7091
0.7091 0.4501 0.4501 0.2642 0.6086 0.6086 0.4690 0.4690 0.4679 0.4679
0.4108 0.3897 0.3897 0.2639 0.2639 0.1720 0.1720 0.2271 0.2271 0.2694
0.2694 0.1640 0.0693 0.0693 0.0726 0.0483 0.0008 0.0018 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2017.89641622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.22213047
PAW double counting = 1386344.97521495 -1385793.67519972
entropy T*S EENTRO = -0.02345968
eigenvalues EBANDS = -609.88051911
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 537.26361002 eV
energy without entropy = 537.28706970 energy(sigma->0) = 537.27142991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 3312
total energy-change (2. order) :-0.6102797E+02 (-0.2445953E+02)
number of electron 136.0000105 magnetization 2.7520667
augmentation part -7.8723680 magnetization -1.2998522
Broyden mixing:
rms(total) = 0.14847E+02 rms(broyden)= 0.14847E+02
rms(prec ) = 0.14918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
1.8749 1.7801 0.8235 1.2156 1.2156 0.7714 0.7714 0.8339 0.8339 0.4606
0.4606 0.7159 0.7159 0.7062 0.2669 0.4857 0.4857 0.3174 0.3174 0.5424
0.4756 0.4756 0.3934 0.3934 0.4308 0.3945 0.3945 0.2727 0.2191 0.2191
0.1031 0.1031 0.2044 0.1252 0.1252 0.0845 0.0311 0.0019 0.0008 0.0008
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2004.40399878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.05984651
PAW double counting = 1421725.79514040 -1421172.76585887
entropy T*S EENTRO = -0.00168112
eigenvalues EBANDS = -654.31423669
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.23563871 eV
energy without entropy = 476.23731983 energy(sigma->0) = 476.23619908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.9787446E+01 (-0.1653800E+02)
number of electron 136.0000041 magnetization 4.0323264
augmentation part -7.9899194 magnetization 3.5998277
Broyden mixing:
rms(total) = 0.17236E+02 rms(broyden)= 0.17236E+02
rms(prec ) = 0.17276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5070
1.8770 1.7872 0.8266 1.3033 1.3033 0.9465 0.9465 0.6114 0.6114 0.5126
0.5126 0.7834 0.7834 0.7229 0.7229 0.2596 0.6818 0.4389 0.4389 0.5504
0.4741 0.4741 0.2761 0.2761 0.1519 0.1519 0.4336 0.3663 0.3663 0.3473
0.3098 0.3098 0.2430 0.2430 0.1308 0.0538 0.0292 0.0292 0.0023 0.0005
0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2006.27706366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.89299721
PAW double counting = 1341328.38741796 -1340775.18806145
entropy T*S EENTRO = -0.00852141
eigenvalues EBANDS = -655.98381019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 486.02308432 eV
energy without entropy = 486.03160573 energy(sigma->0) = 486.02592479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) : 0.1944223E+02 (-0.5115947E+01)
number of electron 136.0000061 magnetization 3.7455915
augmentation part -7.9931651 magnetization 3.7111513
Broyden mixing:
rms(total) = 0.18069E+02 rms(broyden)= 0.18069E+02
rms(prec ) = 0.18092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5074
1.8671 1.7752 0.8263 1.2510 1.2510 1.0499 1.0499 0.7809 0.7809 0.7889
0.7889 0.6313 0.6313 0.5048 0.5048 0.6967 0.2118 0.4260 0.4260 0.1827
0.1827 0.5012 0.5012 0.2605 0.2605 0.5504 0.4312 0.3499 0.3499 0.3659
0.3480 0.3480 0.2689 0.2689 0.1478 0.1478 0.0553 0.0245 0.0245 0.0050
0.0012 0.0012 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2011.12325597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.93307585
PAW double counting = 1352063.86409497 -1351510.98570407
entropy T*S EENTRO = -0.02495015
eigenvalues EBANDS = -649.31791539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.46531383 eV
energy without entropy = 505.49026398 energy(sigma->0) = 505.47363054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.8914394E+01 (-0.2025527E+01)
number of electron 136.0000025 magnetization 3.7912004
augmentation part -7.9622913 magnetization 4.0954820
Broyden mixing:
rms(total) = 0.18819E+02 rms(broyden)= 0.18819E+02
rms(prec ) = 0.18845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5109
1.8221 1.8221 0.8701 1.2443 1.2443 1.0356 1.0356 0.6867 0.6867 0.8166
0.8166 0.8092 0.8092 0.5062 0.5062 0.2803 0.7094 0.5284 0.5284 0.4108
0.4108 0.1599 0.1599 0.2899 0.2899 0.5192 0.3907 0.3907 0.3795 0.3795
0.4446 0.4038 0.2871 0.2871 0.1482 0.1482 0.1254 0.0600 0.0188 0.0054
0.0038 0.0047 0.0020 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2012.61144004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -221.78926955
PAW double counting = 1387052.44256313 -1386499.78646915
entropy T*S EENTRO = -0.00847235
eigenvalues EBANDS = -648.68211275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.55091958 eV
energy without entropy = 496.55939193 energy(sigma->0) = 496.55374370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.6800207E+00 (-0.4723830E+00)
number of electron 136.0000010 magnetization 2.5650076
augmentation part -7.9422148 magnetization 3.1445910
Broyden mixing:
rms(total) = 0.18788E+02 rms(broyden)= 0.18788E+02
rms(prec ) = 0.18816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4719
1.9004 1.3265 1.3265 1.1891 1.1891 0.7471 0.7471 0.3504 0.7822 0.7822
0.5912 0.5912 0.6672 0.5793 0.5793 0.2141 0.2141 0.1358 0.3228 0.3228
0.5564 0.4402 0.4402 0.4436 0.4436 0.3566 0.3566 0.2299 0.2299 0.2545
0.1890 0.0842 0.0842 0.0372 0.0984 0.0671 0.0059 0.0016 0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2012.90558394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -220.97161290
PAW double counting = 1391399.19127310 -1390846.74520798
entropy T*S EENTRO = -0.00643618
eigenvalues EBANDS = -649.67765354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 495.87089885 eV
energy without entropy = 495.87733502 energy(sigma->0) = 495.87304424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4725590E+02 (-0.1377615E+02)
number of electron 136.0000021 magnetization 2.4962739
augmentation part -7.8560284 magnetization 2.8908996
Broyden mixing:
rms(total) = 0.42736E+03 rms(broyden)= 0.42736E+03
rms(prec ) = 0.42736E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4612
1.8987 1.3272 1.3272 1.1912 1.1912 0.7225 0.7225 0.7801 0.7801 0.3570
0.6219 0.6219 0.6695 0.5787 0.5787 0.5568 0.4416 0.4416 0.4457 0.4457
0.3326 0.3326 0.2062 0.2062 0.3315 0.3315 0.1343 0.2591 0.2591 0.2637
0.1888 0.0719 0.0719 0.0999 0.0457 0.0655 0.0058 0.0016 0.0001 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2010.21172346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.38441698
PAW double counting = 1432798.01765379 -1432245.72127852
entropy T*S EENTRO = -0.01320196
eigenvalues EBANDS = -674.05814993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.61500322 eV
energy without entropy = 448.62820518 energy(sigma->0) = 448.61940387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.6031958E+04 (-0.3968008E+04)
number of electron 136.0000012 magnetization 2.4726012
augmentation part -7.6451736 magnetization 16.7444802
Broyden mixing:
rms(total) = 0.12509E+04 rms(broyden)= 0.12509E+04
rms(prec ) = 0.12509E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4505
1.9006 1.3298 1.3298 1.1898 1.1898 0.7223 0.7223 0.3570 0.7862 0.7862
0.6231 0.6231 0.6664 0.5774 0.5774 0.5570 0.2066 0.2066 0.3324 0.3324
0.4421 0.4421 0.4450 0.4450 0.1348 0.3322 0.3322 0.2571 0.2571 0.2638
0.1896 0.0722 0.0722 0.0999 0.0655 0.0453 0.0058 0.0016 0.0006 0.0006
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2010.21349856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.27642541
PAW double counting = 1436005.41171959 -1435460.44422675
entropy T*S EENTRO = -0.02278703
eigenvalues EBANDS = -6698.78363855
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5583.34273643 eV
energy without entropy = -5583.31994940 energy(sigma->0) = -5583.33514075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.4131173E+04 (-0.2609006E+03)
number of electron 136.0000012 magnetization 2.4688614
augmentation part -7.7697297 magnetization 8.7642389
Broyden mixing:
rms(total) = 0.13257E+04 rms(broyden)= 0.13257E+04
rms(prec ) = 0.13257E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4400
1.9006 1.3298 1.3298 1.1898 1.1898 0.7226 0.7226 0.7863 0.7863 0.3570
0.6229 0.6229 0.6664 0.5773 0.5773 0.5570 0.4422 0.4422 0.4450 0.4450
0.3324 0.3324 0.2064 0.2064 0.3318 0.3318 0.2575 0.2575 0.1348 0.2640
0.1896 0.0999 0.0721 0.0721 0.0655 0.0454 0.0058 0.0016 0.0006 0.0006
0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2010.25201442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.16110422
PAW double counting = 1436375.62946899 -1435825.53869760
entropy T*S EENTRO = 0.00359436
eigenvalues EBANDS = -2578.83693586
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1452.16956847 eV
energy without entropy = -1452.17316283 energy(sigma->0) = -1452.17076659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) :-0.1175761E+06 (-0.1020140E+06)
number of electron 136.0033708 magnetization 2.4669329
augmentation part -7.8666225 magnetization 3.9101004
Broyden mixing:
rms(total) = 0.48738E+02 rms(broyden)= 0.48727E+02
rms(prec ) = 0.48751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4300
1.8964 1.3297 1.3297 1.1870 1.1870 0.7265 0.7265 0.7817 0.7817 0.3490
0.6224 0.6224 0.6663 0.5793 0.5793 0.5539 0.4407 0.4407 0.4476 0.4476
0.3347 0.3347 0.2055 0.2055 0.1438 0.3304 0.3304 0.2578 0.2578 0.2653
0.1894 0.0729 0.0729 0.0998 0.0653 0.0355 0.0102 0.0076 0.0017 0.0017
0.0002 0.0002 0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2010.32488430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.59657013
PAW double counting = 1436069.84930895 -1435473.96244712
entropy T*S EENTRO = -0.01466727
eigenvalues EBANDS = -120207.19946680
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119028.26260637 eV
energy without entropy = -119028.24793910 energy(sigma->0) = -119028.25771728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1195247E+06 (-0.2669050E+03)
number of electron 135.9999986 magnetization -1.8135324
augmentation part -7.8854422 magnetization 9.5389916
Broyden mixing:
rms(total) = 0.26225E+02 rms(broyden)= 0.26224E+02
rms(prec ) = 0.26262E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
1.6807 1.2079 1.2079 0.9322 0.9322 1.0453 0.8068 0.8068 0.7241 0.1877
0.1877 0.4780 0.4780 0.5592 0.5592 0.4756 0.4756 0.2851 0.2851 0.4834
0.4149 0.4149 0.1943 0.1943 0.2769 0.2611 0.2230 0.2230 0.0900 0.1229
0.0656 0.0626 0.0069 0.0039 0.0039 0.0043 0.0002 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1972.33564230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.12355946
PAW double counting = 1452879.05845250 -1452325.41292903
entropy T*S EENTRO = 0.01482448
eigenvalues EBANDS = -670.77943231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.40783417 eV
energy without entropy = 496.39300968 energy(sigma->0) = 496.40289267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) :-0.3747191E+04 (-0.2568149E+04)
number of electron 135.9998889 magnetization -2.0651698
augmentation part -7.5302307 magnetization 22.3634333
Broyden mixing:
rms(total) = 0.47038E+03 rms(broyden)= 0.47038E+03
rms(prec ) = 0.47038E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3993
1.6820 1.2082 1.2082 0.9320 0.9320 1.0452 0.8083 0.8083 0.7235 0.4794
0.4794 0.5586 0.5586 0.4742 0.4742 0.4834 0.4153 0.4153 0.2889 0.2889
0.1893 0.1893 0.2758 0.2618 0.2247 0.2247 0.1869 0.1869 0.1014 0.1234
0.0538 0.0625 0.0084 0.0055 0.0055 0.0047 0.0020 0.0006 0.0001 0.0001
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1960.87740614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -204.66984336
PAW double counting = 1566408.46959694 -1565922.23068308
entropy T*S EENTRO = 0.00817308
eigenvalues EBANDS = -4398.46941495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3250.78345723 eV
energy without entropy = -3250.79163031 energy(sigma->0) = -3250.78618159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) : 0.2815192E+04 (-0.8778645E+03)
number of electron 136.0002061 magnetization -2.6788122
augmentation part -7.9343755 magnetization 10.7740918
Broyden mixing:
rms(total) = 0.11411E+04 rms(broyden)= 0.11411E+04
rms(prec ) = 0.11411E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3924
1.6808 1.2120 1.2120 0.9485 0.9485 1.0457 0.8108 0.8108 0.7267 0.5514
0.5514 0.4717 0.4717 0.4794 0.4794 0.4816 0.2969 0.2969 0.4142 0.4142
0.1908 0.1908 0.2826 0.2334 0.2334 0.2419 0.1852 0.1852 0.0929 0.0919
0.1246 0.0620 0.0216 0.0216 0.0094 0.0030 0.0022 0.0022 0.0002 0.0001
0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1960.35848807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -196.38457783
PAW double counting = 1570855.41599323 -1570305.58622507
entropy T*S EENTRO = -0.01870440
eigenvalues EBANDS = -1655.64537818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.59126003 eV
energy without entropy = -435.57255564 energy(sigma->0) = -435.58502523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) :-0.4393111E+06 (-0.4082219E+06)
number of electron 136.5823333 magnetization -2.7417129
augmentation part -8.1747414 magnetization 29.3961894
Broyden mixing:
rms(total) = 0.14692E+04 rms(broyden)= 0.14692E+04
rms(prec ) = 0.14692E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
1.6494 1.2338 1.2338 0.9663 0.9663 1.0548 0.7748 0.7748 0.7248 0.6027
0.4688 0.4688 0.4767 0.4767 0.4801 0.4801 0.4344 0.4344 0.2979 0.2979
0.1952 0.1952 0.2876 0.2368 0.2368 0.2497 0.1750 0.1750 0.0942 0.0902
0.1233 0.0646 0.0188 0.0188 0.0097 0.0025 0.0025 0.0035 0.0033 0.0003
0.0003 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1959.57165544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -166.37466381
PAW double counting = 1548703.87329184 -1548298.21500530
entropy T*S EENTRO = 0.00025955
eigenvalues EBANDS = -440853.38827056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439746.68992343 eV
energy without entropy = -439746.69018298 energy(sigma->0) = -439746.69000995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.4395758E+06 (-0.1260102E+04)
number of electron 136.4202698 magnetization -13.3749523
augmentation part -7.0438427 magnetization 13.0385772
Broyden mixing:
rms(total) = 0.20296E+03 rms(broyden)= 0.20296E+03
rms(prec ) = 0.20297E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3767
1.6824 1.2036 1.2036 0.9424 0.9424 1.0839 0.7821 0.7821 0.7195 0.3809
0.3809 0.6088 0.4238 0.4238 0.4847 0.4847 0.4732 0.4732 0.4342 0.4342
0.2189 0.2189 0.2443 0.2443 0.2760 0.2760 0.1065 0.0794 0.0794 0.1245
0.1245 0.1130 0.0331 0.0385 0.0281 0.0088 0.0044 0.0044 0.0041 0.0006
0.0003 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1959.84160793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -165.15384245
PAW double counting = 1544340.25765832 -1543813.43181201
entropy T*S EENTRO = -0.00512518
eigenvalues EBANDS = -1399.73746656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.92607554 eV
energy without entropy = -170.92095035 energy(sigma->0) = -170.92436714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) : 0.3083969E+03 (-0.2112982E+04)
number of electron 136.0570950 magnetization -9.5214469
augmentation part -7.6899139 magnetization 9.7866900
Broyden mixing:
rms(total) = 0.40496E+02 rms(broyden)= 0.40494E+02
rms(prec ) = 0.40566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
1.6686 1.1102 1.1102 0.8505 0.8505 0.8396 0.7553 0.7553 0.7125 0.5847
0.5847 0.4537 0.4537 0.4610 0.2646 0.2646 0.1944 0.1944 0.1313 0.2839
0.2839 0.2712 0.2712 0.1707 0.1707 0.1966 0.0886 0.0577 0.0577 0.0283
0.0283 0.0153 0.0022 0.0025 0.0013 0.0013 0.0002 0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1931.32012849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.66416395
PAW double counting = 1672577.56983907 -1671912.61257298
entropy T*S EENTRO = -0.00676941
eigenvalues EBANDS = -1429.80984907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.47080335 eV
energy without entropy = 137.47757276 energy(sigma->0) = 137.47305982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.4254709E+03 (-0.1030433E+04)
number of electron 136.0806113 magnetization -7.4974062
augmentation part -7.8213178 magnetization -0.2907510
Broyden mixing:
rms(total) = 0.94710E+03 rms(broyden)= 0.94710E+03
rms(prec ) = 0.94711E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3547
1.6708 1.0971 1.0971 0.8341 0.8341 0.8291 0.8291 0.7322 0.7322 0.5854
0.5854 0.3089 0.3089 0.4640 0.4440 0.4440 0.2115 0.2115 0.1409 0.3187
0.3187 0.2373 0.2373 0.2515 0.2515 0.1915 0.0871 0.0871 0.0816 0.0367
0.0367 0.0311 0.0046 0.0046 0.0022 0.0012 0.0012 0.0009 0.0005 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1943.75338590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -172.93961522
PAW double counting = 1509194.28728453 -1508642.18828379
entropy T*S EENTRO = -0.00082731
eigenvalues EBANDS = -1550.39143864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288.00014604 eV
energy without entropy = -287.99931873 energy(sigma->0) = -287.99987027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) :-0.9822983E+05 (-0.9540243E+05)
number of electron 135.9274117 magnetization -7.4718939
augmentation part -6.8411293 magnetization -46.8356809
Broyden mixing:
rms(total) = 0.14242E+04 rms(broyden)= 0.14242E+04
rms(prec ) = 0.14242E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3462
1.6711 1.1559 1.0484 0.8305 0.8305 0.8365 0.8365 0.7278 0.7278 0.5747
0.5747 0.3062 0.3062 0.4492 0.4492 0.4630 0.2118 0.2118 0.3173 0.3173
0.2343 0.2343 0.1412 0.2498 0.2498 0.1934 0.0896 0.0896 0.0816 0.0402
0.0309 0.0309 0.0076 0.0069 0.0069 0.0025 0.0020 0.0007 0.0007 0.0003
0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1966.75661537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -180.78093499
PAW double counting = 1463128.36479475 -1462737.03768732
entropy T*S EENTRO = -0.00981522
eigenvalues EBANDS = -99588.59561565
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -98517.82975351 eV
energy without entropy = -98517.81993829 energy(sigma->0) = -98517.82648177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 3832
total energy-change (2. order) : 0.9920185E+05 (-0.7560106E+03)
number of electron 136.0114591 magnetization -1.9447613
augmentation part -7.1147109 magnetization -30.6473019
Broyden mixing:
rms(total) = 0.36992E+02 rms(broyden)= 0.36984E+02
rms(prec ) = 0.37042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3578
1.6701 1.1745 1.0438 0.8515 0.8515 0.8413 0.8413 0.7169 0.7169 0.4972
0.4972 0.6386 0.4980 0.4980 0.4382 0.4382 0.4410 0.3902 0.1563 0.2019
0.2019 0.2586 0.2586 0.3156 0.1971 0.0802 0.1569 0.1273 0.1273 0.0691
0.0631 0.0631 0.0259 0.0259 0.0022 0.0022 0.0018 0.0013 0.0013 0.0003
0.0006 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1966.72759218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -173.54890704
PAW double counting = 1459534.79216798 -1458982.21897690
entropy T*S EENTRO = -0.00452377
eigenvalues EBANDS = -555.26197765
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.01631073 eV
energy without entropy = 684.02083450 energy(sigma->0) = 684.01781865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.4668142E+04 (-0.3947398E+04)
number of electron 139.7320659 magnetization -2.3641923
augmentation part -8.0615693 magnetization -1.2406216
Broyden mixing:
rms(total) = 0.18895E+04 rms(broyden)= 0.18895E+04
rms(prec ) = 0.18895E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
1.6707 1.1535 1.0502 0.8508 0.8508 0.8545 0.8545 0.4986 0.4986 0.7102
0.7102 0.6406 0.4987 0.4987 0.4393 0.4393 0.1560 0.1989 0.1989 0.4405
0.3893 0.2566 0.2566 0.3156 0.1983 0.1567 0.1250 0.1250 0.0849 0.0415
0.0429 0.0429 0.0381 0.0193 0.0193 0.0037 0.0014 0.0012 0.0012 0.0007
0.0007 0.0006 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1921.20301079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -225.69214411
PAW double counting = 1569016.36805277 -1568465.14431594
entropy T*S EENTRO = -0.00389982
eigenvalues EBANDS = -5215.43669994
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3984.12589754 eV
energy without entropy = -3984.12199772 energy(sigma->0) = -3984.12459760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) : 0.4468500E+04 (-0.5858955E+03)
number of electron 140.5896246 magnetization 0.5662994
augmentation part -7.4468266 magnetization 4.5050327
Broyden mixing:
rms(total) = 0.24123E+02 rms(broyden)= 0.24114E+02
rms(prec ) = 0.24205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
1.6682 1.2999 1.0330 0.8900 0.8900 0.8676 0.8096 0.5449 0.5449 0.6007
0.6007 0.4722 0.4722 0.4715 0.4715 0.4635 0.3559 0.3559 0.2861 0.2861
0.1578 0.1578 0.0849 0.1675 0.1370 0.0700 0.0700 0.0469 0.0469 0.0412
0.0152 0.0037 0.0037 0.0021 0.0018 0.0006 0.0004 0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1925.43539710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -213.65004591
PAW double counting = 1575798.51658629 -1575239.04789600
entropy T*S EENTRO = -0.01389374
eigenvalues EBANDS = -762.98178000
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.37369382 eV
energy without entropy = 484.38758756 energy(sigma->0) = 484.37832507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.8977303E+02 (-0.9549950E+02)
number of electron 140.4972426 magnetization 1.1631425
augmentation part -7.6908764 magnetization -0.2644991
Broyden mixing:
rms(total) = 0.15766E+02 rms(broyden)= 0.15765E+02
rms(prec ) = 0.16331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3761
1.6505 1.1672 1.1672 1.0116 1.0116 0.8996 0.8207 0.5156 0.5156 0.7363
0.6093 0.5677 0.5677 0.4740 0.4740 0.4493 0.4493 0.3397 0.3397 0.2919
0.2919 0.0958 0.1592 0.1592 0.2107 0.1378 0.0693 0.0693 0.0482 0.0482
0.0418 0.0191 0.0034 0.0034 0.0017 0.0016 0.0007 0.0003 0.0006 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2003.25467814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.76795540
PAW double counting = 1840611.85847683 -1840058.98068314
entropy T*S EENTRO = -0.00004748
eigenvalues EBANDS = -725.24056547
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.60066749 eV
energy without entropy = 394.60071497 energy(sigma->0) = 394.60068332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.5646326E+02 (-0.3242275E+02)
number of electron 140.2364524 magnetization 1.5752845
augmentation part -8.0511167 magnetization -0.7570007
Broyden mixing:
rms(total) = 0.10300E+02 rms(broyden)= 0.10300E+02
rms(prec ) = 0.10429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3913
1.6358 1.2945 1.2945 1.0995 1.0995 0.9016 0.8403 0.5079 0.5079 0.7278
0.5730 0.5730 0.5527 0.5527 0.4885 0.4885 0.4451 0.4235 0.4235 0.3323
0.3323 0.2738 0.0856 0.1687 0.1687 0.2115 0.1198 0.0541 0.0541 0.0656
0.0656 0.0378 0.0258 0.0028 0.0028 0.0016 0.0014 0.0009 0.0003 0.0006
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1984.55773855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.55948493
PAW double counting = 1842805.52435092 -1842252.28017084
entropy T*S EENTRO = 0.03080101
eigenvalues EBANDS = -698.07995539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.06392250 eV
energy without entropy = 451.03312150 energy(sigma->0) = 451.05365550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.1949292E+02 (-0.5945836E+01)
number of electron 138.4809658 magnetization 1.8257858
augmentation part -8.1033851 magnetization 0.6464099
Broyden mixing:
rms(total) = 0.79789E+01 rms(broyden)= 0.79788E+01
rms(prec ) = 0.82376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3997
1.6353 1.4168 1.4168 1.0675 1.0675 0.9118 0.8391 0.7257 0.7257 0.7082
0.5055 0.5055 0.5187 0.5187 0.5316 0.5316 0.3541 0.3541 0.4726 0.4317
0.4317 0.1093 0.2631 0.2031 0.2031 0.0972 0.0972 0.1936 0.0919 0.0919
0.0518 0.0518 0.0261 0.0261 0.0023 0.0023 0.0016 0.0016 0.0007 0.0004
0.0006 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -1997.83516102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -229.80186467
PAW double counting = 1844441.46377321 -1843889.82212047
entropy T*S EENTRO = 0.01773299
eigenvalues EBANDS = -680.45163993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.55684039 eV
energy without entropy = 470.53910741 energy(sigma->0) = 470.55092940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.7916335E+01 (-0.4758440E+01)
number of electron 137.7378220 magnetization 1.7674281
augmentation part -8.0240985 magnetization 0.9001060
Broyden mixing:
rms(total) = 0.81351E+01 rms(broyden)= 0.81351E+01
rms(prec ) = 0.82376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4170
1.6625 1.4965 1.4965 1.0624 1.0624 0.8753 0.8753 0.9096 0.8281 0.5266
0.5266 0.6989 0.5245 0.5245 0.3514 0.3514 0.5357 0.5357 0.4308 0.4308
0.4520 0.4520 0.4538 0.2569 0.2569 0.1440 0.1440 0.1159 0.0677 0.0677
0.0628 0.0628 0.0261 0.0438 0.0250 0.0018 0.0018 0.0014 0.0014 0.0013
0.0008 0.0003 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2014.84872758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -226.29528578
PAW double counting = 1882211.17453652 -1881660.69352308
entropy T*S EENTRO = -0.02155565
eigenvalues EBANDS = -657.82838917
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.47317554 eV
energy without entropy = 478.49473119 energy(sigma->0) = 478.48036076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.5994712E+01 (-0.3908333E+01)
number of electron 137.0279034 magnetization 1.6814753
augmentation part -8.0035200 magnetization 0.8330687
Broyden mixing:
rms(total) = 0.61852E+01 rms(broyden)= 0.61851E+01
rms(prec ) = 0.64077E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4030
1.8418 1.2859 1.2859 1.1719 0.8799 0.8799 0.8096 0.8096 0.5315 0.5315
0.5893 0.5893 0.5621 0.5020 0.5020 0.4525 0.4525 0.3295 0.3295 0.3867
0.0935 0.1916 0.1916 0.2572 0.2572 0.1606 0.0774 0.0774 0.0282 0.0282
0.0137 0.0137 0.0018 0.0018 0.0013 0.0009 0.0007 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.06369954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -222.48990005
PAW double counting = 1955706.64286262 -1955155.88911105
entropy T*S EENTRO = 0.04405099
eigenvalues EBANDS = -633.76243553
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.46788772 eV
energy without entropy = 484.42383673 energy(sigma->0) = 484.45320406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.6397436E+01 (-0.6147855E+01)
number of electron 138.3068116 magnetization 1.6296458
augmentation part -7.9591637 magnetization -2.6900971
Broyden mixing:
rms(total) = 0.89688E+01 rms(broyden)= 0.89687E+01
rms(prec ) = 0.90872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4056
1.7147 1.2967 1.2967 1.1763 0.8289 0.8289 0.8764 0.8764 0.5234 0.5234
0.4802 0.4802 0.5453 0.5453 0.5857 0.5857 0.5595 0.3495 0.3495 0.4811
0.3843 0.1108 0.2600 0.2293 0.1550 0.1550 0.1475 0.0938 0.0938 0.0334
0.0334 0.0178 0.0024 0.0024 0.0022 0.0022 0.0006 0.0006 0.0003 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2043.88717793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -227.15245355
PAW double counting = 1955985.93979805 -1955436.22995379
entropy T*S EENTRO = 0.01925675
eigenvalues EBANDS = -627.60513830
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 478.07045152 eV
energy without entropy = 478.05119477 energy(sigma->0) = 478.06403261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1271137E+02 (-0.2111270E+01)
number of electron 136.7302005 magnetization 1.7121909
augmentation part -8.0133629 magnetization 0.7413688
Broyden mixing:
rms(total) = 0.63023E+01 rms(broyden)= 0.63022E+01
rms(prec ) = 0.64196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4125
1.4796 1.4796 1.4711 1.2889 0.8560 0.8560 0.8774 0.8774 0.5297 0.5297
0.7063 0.6170 0.5530 0.5530 0.4834 0.4834 0.5472 0.3226 0.3226 0.4814
0.4076 0.0979 0.2925 0.2824 0.1882 0.1882 0.1634 0.1634 0.0718 0.0718
0.0215 0.0215 0.0171 0.0171 0.0013 0.0013 0.0013 0.0016 0.0003 0.0003
0.0003 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2032.25161051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.90331837
PAW double counting = 1922935.20885831 -1922387.37645979
entropy T*S EENTRO = -0.02076260
eigenvalues EBANDS = -642.28375001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.35907731 eV
energy without entropy = 465.37983991 energy(sigma->0) = 465.36599817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.5223347E+01 (-0.2487728E+01)
number of electron 136.4326220 magnetization 1.9093482
augmentation part -7.9236672 magnetization 0.7350111
Broyden mixing:
rms(total) = 0.68344E+01 rms(broyden)= 0.68344E+01
rms(prec ) = 0.68892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4220
1.6057 1.6057 1.1392 1.1392 1.1656 0.8970 0.8970 0.8727 0.8727 0.5281
0.5281 0.5968 0.5968 0.6160 0.4765 0.4765 0.3219 0.3219 0.5404 0.4511
0.4511 0.4479 0.3381 0.0924 0.2574 0.1754 0.1754 0.1670 0.1524 0.0781
0.0781 0.0217 0.0217 0.0205 0.0114 0.0025 0.0025 0.0014 0.0007 0.0006
0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2031.35334931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.65102654
PAW double counting = 1895269.58263594 -1894718.80139698
entropy T*S EENTRO = -0.00039212
eigenvalues EBANDS = -636.18016688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 470.58242440 eV
energy without entropy = 470.58281652 energy(sigma->0) = 470.58255510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.5507181E+02 (-0.3834447E+02)
number of electron 136.4315660 magnetization 2.1924437
augmentation part -7.8434471 magnetization -0.5632054
Broyden mixing:
rms(total) = 0.69009E+01 rms(broyden)= 0.69009E+01
rms(prec ) = 0.69208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4227
1.6243 1.6243 1.3090 1.1337 1.1337 0.8690 0.8690 0.8678 0.8678 0.5130
0.5130 0.6012 0.6012 0.6007 0.3268 0.3268 0.4772 0.4772 0.5340 0.4639
0.4639 0.4684 0.3631 0.0929 0.3178 0.2592 0.1613 0.1613 0.1637 0.1369
0.1369 0.0698 0.0192 0.0192 0.0184 0.0046 0.0030 0.0030 0.0007 0.0003
0.0002 0.0002 0.0010 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2030.85985208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.34651753
PAW double counting = 1888478.94464912 -1887873.29182636
entropy T*S EENTRO = -0.01248912
eigenvalues EBANDS = -634.76585076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.65423357 eV
energy without entropy = 525.66672269 energy(sigma->0) = 525.65839661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.6318552E+02 (-0.1455351E+01)
number of electron 136.3647678 magnetization 2.1780740
augmentation part -7.9101198 magnetization 1.1191442
Broyden mixing:
rms(total) = 0.71186E+01 rms(broyden)= 0.71186E+01
rms(prec ) = 0.71673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4236
1.4437 1.3532 1.3532 0.9626 0.9626 0.9014 0.9014 0.4876 0.4876 0.7358
0.6659 0.6659 0.3243 0.3243 0.5667 0.5667 0.5711 0.5711 0.4866 0.4866
0.1140 0.4579 0.3489 0.3489 0.2002 0.2002 0.1466 0.1073 0.1073 0.0293
0.0293 0.0212 0.0099 0.0012 0.0006 0.0006 0.0005 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2031.73493306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.99483301
PAW double counting = 1881201.00377607 -1880650.35720767
entropy T*S EENTRO = 0.00116672
eigenvalues EBANDS = -639.43537719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.46871214 eV
energy without entropy = 462.46754542 energy(sigma->0) = 462.46832323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.2965328E+01 (-0.2509375E+00)
number of electron 136.5452793 magnetization 2.2325127
augmentation part -7.9148669 magnetization 0.5830969
Broyden mixing:
rms(total) = 0.69343E+01 rms(broyden)= 0.69343E+01
rms(prec ) = 0.69813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4304
1.4995 1.3562 1.3562 0.9809 0.9809 0.9008 0.9008 0.4812 0.4812 0.3239
0.3239 0.6571 0.6571 0.6950 0.6950 0.5614 0.5614 0.5827 0.5827 0.4871
0.4871 0.4430 0.1119 0.3404 0.3404 0.2002 0.2002 0.1483 0.1083 0.1083
0.0294 0.0294 0.0205 0.0113 0.0012 0.0006 0.0006 0.0005 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2030.63122630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.84717679
PAW double counting = 1879465.44333351 -1878914.79511395
entropy T*S EENTRO = -0.00133204
eigenvalues EBANDS = -641.65122068
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.50338405 eV
energy without entropy = 459.50471609 energy(sigma->0) = 459.50382806
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) :-0.2374896E+01 (-0.4086196E+00)
number of electron 136.3737642 magnetization 2.1434984
augmentation part -7.9190578 magnetization 0.5882181
Broyden mixing:
rms(total) = 0.68296E+01 rms(broyden)= 0.68296E+01
rms(prec ) = 0.68765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
1.8028 1.3404 1.2109 1.2109 1.0656 1.0656 0.8213 0.8213 0.4822 0.4822
0.7454 0.6477 0.6477 0.3286 0.3286 0.5676 0.5676 0.6202 0.5832 0.5832
0.4786 0.4786 0.1114 0.4044 0.3841 0.2844 0.1997 0.1997 0.1544 0.1080
0.1080 0.0293 0.0293 0.0189 0.0140 0.0012 0.0005 0.0005 0.0005 0.0005
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2030.39771642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.72347941
PAW double counting = 1867931.60146574 -1867381.58316390
entropy T*S EENTRO = 0.00207468
eigenvalues EBANDS = -642.75681324
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.12848774 eV
energy without entropy = 457.12641306 energy(sigma->0) = 457.12779618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.9857161E+00 (-0.5221077E+00)
number of electron 136.4753796 magnetization 2.1222750
augmentation part -7.9432086 magnetization 0.5011889
Broyden mixing:
rms(total) = 0.68773E+01 rms(broyden)= 0.68773E+01
rms(prec ) = 0.69232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4574
1.9926 1.3213 1.3213 1.2951 1.0263 1.0263 0.5108 0.5108 0.7742 0.7742
0.7671 0.6261 0.6261 0.3504 0.3504 0.5838 0.5838 0.6224 0.6224 0.5350
0.5350 0.4526 0.4526 0.4601 0.1077 0.2845 0.2845 0.1933 0.1933 0.1636
0.1171 0.1010 0.0310 0.0310 0.0177 0.0177 0.0016 0.0011 0.0005 0.0004
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2029.95438640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.37012047
PAW double counting = 1863863.18688225 -1863313.84046910
entropy T*S EENTRO = -0.00052185
eigenvalues EBANDS = -643.86473302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.14277169 eV
energy without entropy = 456.14329354 energy(sigma->0) = 456.14294564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 4904
total energy-change (2. order) : 0.2239141E+00 (-0.1167195E+00)
number of electron 136.8504380 magnetization 2.1196227
augmentation part -7.9447478 magnetization -0.0104841
Broyden mixing:
rms(total) = 0.67415E+01 rms(broyden)= 0.67415E+01
rms(prec ) = 0.67864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4547
2.0860 1.3831 1.3831 1.1861 1.0437 1.0437 0.7833 0.7833 0.7832 0.5078
0.5078 0.6379 0.6379 0.6057 0.6057 0.6055 0.6055 0.3404 0.3404 0.5300
0.4978 0.4978 0.4578 0.4578 0.3059 0.3059 0.0959 0.2118 0.1876 0.1876
0.1294 0.0860 0.0860 0.0309 0.0309 0.0307 0.0051 0.0016 0.0005 0.0005
0.0005 0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2029.65479303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.62937779
PAW double counting = 1861787.67826979 -1861237.18218865
entropy T*S EENTRO = -0.00396415
eigenvalues EBANDS = -644.82738069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.36668576 eV
energy without entropy = 456.37064991 energy(sigma->0) = 456.36800715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) :-0.2388866E+00 ( 0.4786515E+00)
number of electron 136.8405714 magnetization 1.8079920
augmentation part -7.9293398 magnetization -0.6530269
Broyden mixing:
rms(total) = 0.68799E+01 rms(broyden)= 0.68799E+01
rms(prec ) = 0.69220E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4643
2.0332 1.4242 1.4242 1.1398 0.9712 0.9712 0.9492 0.9492 0.6114 0.6114
0.4444 0.4444 0.6153 0.6153 0.6311 0.5991 0.4693 0.4693 0.4614 0.4614
0.3120 0.3120 0.0942 0.3249 0.3249 0.2267 0.2267 0.1273 0.1273 0.1361
0.0316 0.0129 0.0129 0.0013 0.0013 0.0004 0.0003 0.0003 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2031.57967928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.77227457
PAW double counting = 1862681.26274076 -1862130.54119110
entropy T*S EENTRO = -0.00380757
eigenvalues EBANDS = -643.22410934
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.12779920 eV
energy without entropy = 456.13160677 energy(sigma->0) = 456.12906839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.3628827E+01 (-0.4271757E+00)
number of electron 136.3997442 magnetization 1.9379018
augmentation part -7.9127160 magnetization -1.0629895
Broyden mixing:
rms(total) = 0.76611E+01 rms(broyden)= 0.76611E+01
rms(prec ) = 0.77106E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.0198 1.4087 1.4087 1.2628 0.9930 0.9930 0.8940 0.8940 0.6722 0.6722
0.4848 0.4848 0.6608 0.6381 0.6381 0.6056 0.5213 0.5213 0.4599 0.4599
0.4488 0.3028 0.3028 0.0938 0.3593 0.2267 0.2267 0.2947 0.1225 0.1225
0.1435 0.0301 0.0125 0.0125 0.0015 0.0011 0.0004 0.0004 0.0006 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2036.99981440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.59767497
PAW double counting = 1884602.69275818 -1884052.52591284
entropy T*S EENTRO = -0.02456839
eigenvalues EBANDS = -636.77428207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.75662579 eV
energy without entropy = 459.78119418 energy(sigma->0) = 459.76481525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.6884841E+00 (-0.1140736E+01)
number of electron 136.2837222 magnetization 2.1146032
augmentation part -7.9168527 magnetization -0.9101752
Broyden mixing:
rms(total) = 0.71586E+01 rms(broyden)= 0.71586E+01
rms(prec ) = 0.72000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
1.7900 1.7900 1.5607 1.5607 0.9960 0.9960 0.9737 0.9737 0.8488 0.7548
0.6293 0.6293 0.6006 0.6006 0.6180 0.5890 0.5153 0.5153 0.0936 0.5197
0.3087 0.3087 0.4055 0.4055 0.3723 0.3723 0.2968 0.2190 0.2190 0.1264
0.1264 0.1447 0.0376 0.0096 0.0096 0.0013 0.0009 0.0006 0.0003 0.0003
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2036.38898487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.46631982
PAW double counting = 1859022.22173706 -1858471.43982517
entropy T*S EENTRO = -0.02115283
eigenvalues EBANDS = -634.82343294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 459.06814172 eV
energy without entropy = 459.08929455 energy(sigma->0) = 459.07519266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) :-0.9205510E+03 (-0.5863186E+03)
number of electron 137.1250494 magnetization 2.1154346
augmentation part -8.9113279 magnetization -1.0535860
Broyden mixing:
rms(total) = 0.48886E+02 rms(broyden)= 0.48886E+02
rms(prec ) = 0.48938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4876
1.7969 1.7969 1.5637 1.5637 0.9969 0.9969 0.9733 0.9733 0.8553 0.7572
0.6314 0.6314 0.6003 0.6003 0.5162 0.5162 0.6180 0.5899 0.0951 0.5214
0.4107 0.4107 0.3095 0.3095 0.3710 0.3710 0.2966 0.2161 0.2161 0.1242
0.1242 0.1447 0.0361 0.0092 0.0092 0.0063 0.0028 0.0013 0.0005 0.0003
0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2039.29178379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.06795441
PAW double counting = 1842637.25083874 -1842139.31923249
entropy T*S EENTRO = -0.02494893
eigenvalues EBANDS = -1500.01589775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.48285834 eV
energy without entropy = -461.45790941 energy(sigma->0) = -461.47454203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.9059592E+03 (-0.1268073E+03)
number of electron 137.0524890 magnetization 2.2579750
augmentation part -7.9137866 magnetization -2.3970653
Broyden mixing:
rms(total) = 0.70756E+01 rms(broyden)= 0.70755E+01
rms(prec ) = 0.71130E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4803
1.7815 1.7815 1.5754 1.5754 0.9938 0.9938 0.9813 0.9813 0.8409 0.7849
0.5987 0.5987 0.5502 0.5502 0.5818 0.5818 0.5996 0.6166 0.5186 0.3379
0.3379 0.4179 0.4179 0.1012 0.3611 0.3611 0.2991 0.2149 0.2149 0.1291
0.1291 0.1240 0.1240 0.0499 0.0096 0.0096 0.0017 0.0017 0.0005 0.0005
0.0002 0.0010 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2039.33501712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.00700546
PAW double counting = 1842736.12953162 -1842186.69870146
entropy T*S EENTRO = -0.02082546
eigenvalues EBANDS = -645.57776642
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.47633600 eV
energy without entropy = 444.49716146 energy(sigma->0) = 444.48327782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.7287104E+01 (-0.1478438E+02)
number of electron 137.1404997 magnetization 2.9762586
augmentation part -7.9549989 magnetization -0.3218052
Broyden mixing:
rms(total) = 0.70955E+01 rms(broyden)= 0.70955E+01
rms(prec ) = 0.71368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4714
1.8705 1.8705 1.3676 1.3676 0.9685 0.9685 0.9117 0.9117 0.3717 0.3717
0.5450 0.5450 0.6352 0.6352 0.6188 0.6188 0.5461 0.5461 0.4734 0.4734
0.2660 0.2660 0.3729 0.3211 0.2539 0.2539 0.1533 0.1533 0.1066 0.0432
0.0278 0.0087 0.0051 0.0023 0.0023 0.0005 0.0002 0.0001 0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.77565164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.16373436
PAW double counting = 1844035.09562418 -1843486.38477493
entropy T*S EENTRO = -0.04149602
eigenvalues EBANDS = -637.95264742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.76344010 eV
energy without entropy = 451.80493611 energy(sigma->0) = 451.77727210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.1327275E+03 (-0.8860480E+02)
number of electron 136.9714566 magnetization 2.9963621
augmentation part -7.8417321 magnetization -1.5232318
Broyden mixing:
rms(total) = 0.10151E+02 rms(broyden)= 0.10151E+02
rms(prec ) = 0.10173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4694
1.8145 1.8145 1.3917 1.3917 0.9875 0.9875 0.9133 0.9133 0.6347 0.6347
0.6364 0.6364 0.4211 0.4211 0.5343 0.5343 0.5779 0.2742 0.2742 0.5232
0.4633 0.4633 0.3181 0.3181 0.3947 0.2436 0.2436 0.1443 0.1443 0.0993
0.0375 0.0427 0.0093 0.0023 0.0023 0.0010 0.0010 0.0005 0.0001 0.0002
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2042.79137093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.75939616
PAW double counting = 1836524.15664092 -1835916.93073165
entropy T*S EENTRO = -0.01895507
eigenvalues EBANDS = -824.60634660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.03596080 eV
energy without entropy = 319.05491587 energy(sigma->0) = 319.04227916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 4864
total energy-change (2. order) : 0.1129949E+03 (-0.3181717E+02)
number of electron 137.3322774 magnetization 3.0351521
augmentation part -7.8736857 magnetization -1.8905473
Broyden mixing:
rms(total) = 0.80454E+01 rms(broyden)= 0.80454E+01
rms(prec ) = 0.80722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4649
1.8595 1.8595 1.3898 1.3898 0.9853 0.9853 0.9090 0.9090 0.5873 0.5873
0.6100 0.6100 0.6326 0.6326 0.5749 0.4063 0.4063 0.5227 0.4745 0.4745
0.2793 0.2793 0.3036 0.3036 0.3776 0.3094 0.2423 0.2423 0.1613 0.0993
0.0341 0.0556 0.0163 0.0066 0.0046 0.0017 0.0016 0.0006 0.0002 0.0004
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2042.89571626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.86283447
PAW double counting = 1836705.20601547 -1836153.97757329
entropy T*S EENTRO = -0.00595528
eigenvalues EBANDS = -655.41918271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.03087375 eV
energy without entropy = 432.03682903 energy(sigma->0) = 432.03285884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) : 0.7734710E+01 (-0.1975858E+02)
number of electron 137.2221365 magnetization 3.0275780
augmentation part -7.8505381 magnetization -1.0253111
Broyden mixing:
rms(total) = 0.81042E+01 rms(broyden)= 0.81042E+01
rms(prec ) = 0.81316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4584
1.9250 1.9250 1.3390 1.3390 0.9896 0.9896 0.9289 0.9289 0.6235 0.6235
0.6384 0.6384 0.5727 0.5727 0.5875 0.5013 0.5013 0.5229 0.3324 0.3324
0.4010 0.4010 0.3319 0.3319 0.2618 0.2618 0.2411 0.2411 0.1597 0.0878
0.0354 0.0508 0.0508 0.0245 0.0080 0.0060 0.0013 0.0008 0.0008 0.0006
0.0001 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2043.34789970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.62759202
PAW double counting = 1836549.55815798 -1835998.43020588
entropy T*S EENTRO = -0.01614897
eigenvalues EBANDS = -647.35684835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.76558336 eV
energy without entropy = 439.78173232 energy(sigma->0) = 439.77096634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 4832
total energy-change (2. order) :-0.3749740E+02 (-0.1922838E+02)
number of electron 137.0773768 magnetization 2.9980165
augmentation part -7.8831321 magnetization -3.2571888
Broyden mixing:
rms(total) = 0.83396E+01 rms(broyden)= 0.83396E+01
rms(prec ) = 0.83627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4491
1.9117 1.9117 1.3424 1.3424 0.9947 0.9947 0.9258 0.9258 0.6230 0.6230
0.3292 0.3292 0.6372 0.6372 0.5712 0.5712 0.5882 0.5035 0.5035 0.5238
0.2634 0.2634 0.4001 0.4001 0.3363 0.3363 0.2658 0.2293 0.1584 0.0597
0.0956 0.0611 0.0378 0.0225 0.0225 0.0086 0.0050 0.0017 0.0008 0.0001
0.0000 0.0007 0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2042.73872502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.05761395
PAW double counting = 1829888.96253680 -1829337.85601335
entropy T*S EENTRO = -0.02110400
eigenvalues EBANDS = -686.00701979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.26818097 eV
energy without entropy = 402.28928497 energy(sigma->0) = 402.27521564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.4208364E+02 (-0.2536109E+02)
number of electron 137.4043174 magnetization 3.2432585
augmentation part -7.8629420 magnetization -2.2837910
Broyden mixing:
rms(total) = 0.79093E+01 rms(broyden)= 0.79093E+01
rms(prec ) = 0.79332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4129
1.7307 1.7307 1.1347 1.1347 0.8899 0.8899 0.9026 0.6591 0.6591 0.5538
0.5538 0.6054 0.6054 0.3579 0.3579 0.4789 0.4789 0.3518 0.3518 0.4119
0.4119 0.2595 0.2300 0.1636 0.1636 0.0864 0.1449 0.0873 0.0477 0.0477
0.0180 0.0096 0.0046 0.0018 0.0009 0.0005 0.0002 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2042.65299895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.24550767
PAW double counting = 1830855.87339054 -1830304.77096705
entropy T*S EENTRO = -0.02492970
eigenvalues EBANDS = -643.81328947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 444.35181799 eV
energy without entropy = 444.37674769 energy(sigma->0) = 444.36012789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 3656
total energy-change (2. order) : 0.9866931E+02 (-0.4276000E+02)
number of electron 137.8739945 magnetization 2.8865747
augmentation part -7.9387742 magnetization -4.5113158
Broyden mixing:
rms(total) = 0.91440E+01 rms(broyden)= 0.91440E+01
rms(prec ) = 0.92460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4166
1.7034 1.7034 1.1179 1.1179 1.0148 0.8690 0.8690 0.6007 0.6007 0.6516
0.6516 0.6827 0.6106 0.3628 0.3628 0.4727 0.4727 0.3689 0.3689 0.4382
0.3919 0.3199 0.2415 0.2415 0.1902 0.1902 0.0837 0.1655 0.0809 0.0485
0.0485 0.0194 0.0096 0.0043 0.0017 0.0010 0.0005 0.0002 0.0003 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2064.80061487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.50839631
PAW double counting = 1844446.61139350 -1843817.42861080
entropy T*S EENTRO = 0.00293874
eigenvalues EBANDS = -613.84170485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 543.02112569 eV
energy without entropy = 543.01818695 energy(sigma->0) = 543.02014611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.8913703E+02 (-0.3343329E+00)
number of electron 137.2210852 magnetization 2.3883040
augmentation part -7.8804580 magnetization -1.1711034
Broyden mixing:
rms(total) = 0.84773E+01 rms(broyden)= 0.84773E+01
rms(prec ) = 0.85272E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4283
1.6562 1.4203 1.4203 1.2403 0.9678 0.9678 0.8380 0.7298 0.7298 0.6084
0.6084 0.6333 0.6333 0.6174 0.3534 0.3534 0.4389 0.4389 0.3298 0.3298
0.4638 0.4357 0.3819 0.2565 0.2565 0.2001 0.2001 0.0826 0.1690 0.0819
0.0537 0.0537 0.0198 0.0096 0.0046 0.0017 0.0010 0.0005 0.0002 0.0002
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2060.67730062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.60934917
PAW double counting = 1847242.69753960 -1846691.55521589
entropy T*S EENTRO = -0.01415569
eigenvalues EBANDS = -614.94354503
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 453.88409349 eV
energy without entropy = 453.89824917 energy(sigma->0) = 453.88881205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1844715E+02 (-0.1491127E+02)
number of electron 136.7327739 magnetization 2.2195687
augmentation part -7.9276419 magnetization -2.2068409
Broyden mixing:
rms(total) = 0.77083E+01 rms(broyden)= 0.77083E+01
rms(prec ) = 0.77605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4424
2.0146 1.5193 1.5193 1.0881 1.0087 1.0087 0.7939 0.7939 0.7347 0.6155
0.6155 0.6203 0.6203 0.3468 0.3468 0.6225 0.5253 0.5253 0.3309 0.3309
0.4669 0.4433 0.3965 0.3965 0.2413 0.2413 0.1948 0.1948 0.1705 0.0780
0.0826 0.0471 0.0471 0.0201 0.0113 0.0075 0.0017 0.0006 0.0003 0.0003
0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2055.06974105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56530393
PAW double counting = 1802182.54402875 -1801631.35480353
entropy T*S EENTRO = 0.00766737
eigenvalues EBANDS = -630.11102380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.43694410 eV
energy without entropy = 435.42927673 energy(sigma->0) = 435.43438831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 4144
total energy-change (2. order) : 0.2228051E+01 (-0.1991527E+02)
number of electron 136.9798370 magnetization 2.3758656
augmentation part -7.9287663 magnetization -1.2341351
Broyden mixing:
rms(total) = 0.62961E+01 rms(broyden)= 0.62961E+01
rms(prec ) = 0.63485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4545
2.0639 1.5503 1.5503 1.1654 1.0718 1.0718 0.7858 0.7858 0.7569 0.6580
0.6580 0.6059 0.6059 0.5982 0.5982 0.6125 0.3527 0.3527 0.3374 0.3374
0.4703 0.3894 0.3894 0.4436 0.3952 0.2449 0.2449 0.2016 0.2016 0.1827
0.0824 0.0821 0.0543 0.0543 0.0189 0.0102 0.0075 0.0018 0.0007 0.0004
0.0004 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2050.86979139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.14429472
PAW double counting = 1774945.17368379 -1774393.86893240
entropy T*S EENTRO = 0.00037669
eigenvalues EBANDS = -629.61216690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.66499536 eV
energy without entropy = 437.66461866 energy(sigma->0) = 437.66486979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.8456566E+02 (-0.4719882E+02)
number of electron 136.8887594 magnetization 2.4350685
augmentation part -8.0189968 magnetization -2.1120263
Broyden mixing:
rms(total) = 0.85859E+01 rms(broyden)= 0.85859E+01
rms(prec ) = 0.86119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
1.7708 1.4205 1.4205 1.1625 1.1625 0.8657 0.6426 0.6426 0.6825 0.6825
0.6841 0.6507 0.6507 0.5932 0.5932 0.6081 0.3353 0.3353 0.4358 0.4358
0.4980 0.4457 0.4457 0.0829 0.2752 0.2143 0.1451 0.1451 0.1632 0.0896
0.0896 0.0157 0.0157 0.0134 0.0032 0.0010 0.0002 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2044.42891014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.58648488
PAW double counting = 1756235.17364169 -1755683.72473499
entropy T*S EENTRO = 0.00130549
eigenvalues EBANDS = -714.32160125
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.09933620 eV
energy without entropy = 353.09803071 energy(sigma->0) = 353.09890104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.2821126E+03 (-0.3544279E+03)
number of electron 137.3437787 magnetization 2.3742649
augmentation part -7.9450036 magnetization -3.2811688
Broyden mixing:
rms(total) = 0.12156E+02 rms(broyden)= 0.12156E+02
rms(prec ) = 0.12165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4555
1.7720 1.4469 1.4469 1.1559 1.1559 0.8423 0.6572 0.6572 0.6750 0.6750
0.7022 0.6535 0.6535 0.5858 0.5858 0.6061 0.5091 0.4434 0.4434 0.4480
0.4480 0.3357 0.3357 0.2525 0.2525 0.0788 0.1913 0.1396 0.1396 0.1486
0.0947 0.0947 0.0153 0.0153 0.0142 0.0031 0.0011 0.0002 0.0003 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2040.33518832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.12640658
PAW double counting = 1766584.12463931 -1766032.60635975
entropy T*S EENTRO = -0.02200804
eigenvalues EBANDS = -997.03408328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.98671364 eV
energy without entropy = 71.00872167 energy(sigma->0) = 70.99404965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.2739933E+03 (-0.5329308E+03)
number of electron 137.4859538 magnetization 2.3680070
augmentation part -7.9353905 magnetization -3.6128084
Broyden mixing:
rms(total) = 0.13515E+02 rms(broyden)= 0.13515E+02
rms(prec ) = 0.13523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4464
1.8312 1.4433 1.4433 1.1336 1.1336 0.8608 0.6865 0.6865 0.6537 0.6537
0.7001 0.6539 0.6539 0.5795 0.5795 0.6072 0.4501 0.4501 0.4927 0.4506
0.4506 0.3151 0.3151 0.2388 0.2388 0.0694 0.1905 0.1621 0.1621 0.0887
0.0887 0.1262 0.1068 0.0147 0.0147 0.0146 0.0042 0.0007 0.0002 0.0003
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.49409517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.24166804
PAW double counting = 1775086.32444348 -1774534.75504703
entropy T*S EENTRO = -0.00940851
eigenvalues EBANDS = -1273.81696388
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.00661886 eV
energy without entropy = -202.99721036 energy(sigma->0) = -203.00348269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.9477623E+01 (-0.3151449E+03)
number of electron 137.8603860 magnetization 2.3673600
augmentation part -8.0129022 magnetization -4.7398807
Broyden mixing:
rms(total) = 0.13329E+02 rms(broyden)= 0.13329E+02
rms(prec ) = 0.13337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
1.8570 1.4363 1.4363 1.1328 1.1328 0.8420 0.6865 0.6865 0.6658 0.6658
0.6920 0.6650 0.6650 0.5885 0.5885 0.6078 0.4560 0.4560 0.4951 0.4373
0.4373 0.3232 0.3232 0.2390 0.2390 0.2198 0.0598 0.0598 0.1615 0.1615
0.0747 0.0747 0.1129 0.1129 0.0152 0.0102 0.0102 0.0048 0.0008 0.0008
0.0002 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.56852753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -270.21695854
PAW double counting = 1777118.22285890 -1776566.64336958
entropy T*S EENTRO = -0.01260164
eigenvalues EBANDS = -1264.29651807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.52899616 eV
energy without entropy = -193.51639452 energy(sigma->0) = -193.52479562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.9530992E+03 (-0.1370355E+04)
number of electron 137.8735330 magnetization 2.3721414
augmentation part -8.0202190 magnetization -5.2966686
Broyden mixing:
rms(total) = 0.15060E+02 rms(broyden)= 0.15060E+02
rms(prec ) = 0.15066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4295
1.8528 1.4750 1.4750 1.1178 1.1178 0.8308 0.7340 0.7340 0.6404 0.6404
0.6671 0.6671 0.6510 0.5821 0.5821 0.6016 0.5058 0.4607 0.4607 0.4398
0.4398 0.3235 0.3235 0.2380 0.2380 0.2233 0.1610 0.1610 0.1376 0.0718
0.0718 0.0880 0.0467 0.0436 0.0436 0.0128 0.0128 0.0152 0.0080 0.0005
0.0005 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.58603702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.82705287
PAW double counting = 1777166.45790574 -1776614.87795592
entropy T*S EENTRO = -0.01731532
eigenvalues EBANDS = -2217.76388600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1146.62822110 eV
energy without entropy = -1146.61090578 energy(sigma->0) = -1146.62244933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.1016961E+04 (-0.3204451E+03)
number of electron 138.6355004 magnetization 1.8791817
augmentation part -8.0668439 magnetization -5.5962098
Broyden mixing:
rms(total) = 0.14360E+02 rms(broyden)= 0.14360E+02
rms(prec ) = 0.14368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4200
1.6508 1.0232 1.0232 0.9923 0.8880 0.8880 0.6744 0.6744 0.7102 0.7102
0.6303 0.6303 0.5868 0.5868 0.6061 0.5352 0.4289 0.4289 0.4339 0.4339
0.3023 0.3023 0.2712 0.2712 0.2366 0.1700 0.1300 0.1300 0.1378 0.0573
0.0689 0.0689 0.0314 0.0307 0.0307 0.0236 0.0007 0.0004 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2037.56410158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -269.95609321
PAW double counting = 1776219.33583002 -1775667.75004409
entropy T*S EENTRO = -0.01449169
eigenvalues EBANDS = -1200.70409321
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.66687348 eV
energy without entropy = -129.65238179 energy(sigma->0) = -129.66204292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) :-0.5154474E+03 (-0.8470053E+03)
number of electron 138.3353203 magnetization 1.7211140
augmentation part -8.0875837 magnetization -8.4073281
Broyden mixing:
rms(total) = 0.21652E+02 rms(broyden)= 0.21652E+02
rms(prec ) = 0.21659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
1.6433 1.0321 1.0321 1.0686 0.9009 0.8066 0.8066 0.6815 0.6815 0.6336
0.6336 0.6883 0.5839 0.5839 0.6004 0.5346 0.4311 0.4311 0.4346 0.4346
0.3015 0.3015 0.3013 0.2685 0.2685 0.2526 0.1984 0.1283 0.1283 0.1285
0.0614 0.0708 0.0708 0.0332 0.0314 0.0314 0.0237 0.0009 0.0003 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2029.02292936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.42876230
PAW double counting = 1834180.86940454 -1833629.00377787
entropy T*S EENTRO = -0.01570737
eigenvalues EBANDS = -1730.49862881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -645.11428089 eV
energy without entropy = -645.09857352 energy(sigma->0) = -645.10904510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.3610774E+03 (-0.5230680E+03)
number of electron 137.7080313 magnetization 1.9152995
augmentation part -8.0001432 magnetization -7.0177740
Broyden mixing:
rms(total) = 0.17169E+02 rms(broyden)= 0.17169E+02
rms(prec ) = 0.17180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4197
1.6367 1.0131 1.0131 1.0687 0.8767 0.8767 0.7087 0.7087 0.7524 0.7524
0.6078 0.6078 0.6302 0.5770 0.5770 0.5275 0.4287 0.4287 0.4383 0.4284
0.4284 0.3104 0.3104 0.2417 0.2417 0.2744 0.2515 0.2108 0.1282 0.1282
0.1352 0.0613 0.0647 0.0647 0.0224 0.0305 0.0305 0.0327 0.0006 0.0005
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2032.58316732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.15369855
PAW double counting = 1836571.31365581 -1836019.53215803
entropy T*S EENTRO = -0.02096810
eigenvalues EBANDS = -1367.04662440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -284.03684031 eV
energy without entropy = -284.01587221 energy(sigma->0) = -284.02985094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) :-0.7722622E+03 (-0.1443184E+04)
number of electron 138.2665610 magnetization 1.9764392
augmentation part -8.0436506 magnetization -7.2542464
Broyden mixing:
rms(total) = 0.19396E+02 rms(broyden)= 0.19396E+02
rms(prec ) = 0.19406E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4185
1.6478 1.1757 1.0122 1.0122 0.9032 0.9032 0.6910 0.6910 0.7302 0.7302
0.6128 0.6128 0.6167 0.5691 0.5691 0.5284 0.4316 0.4316 0.4695 0.4695
0.3270 0.3270 0.4094 0.2947 0.2432 0.2432 0.2578 0.1939 0.1939 0.1319
0.1319 0.0638 0.1200 0.0692 0.0692 0.0226 0.0282 0.0282 0.0314 0.0006
0.0004 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2026.69881935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.07834023
PAW double counting = 1812597.17930234 -1812045.33882092
entropy T*S EENTRO = -0.01530224
eigenvalues EBANDS = -2146.33316882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1056.29902894 eV
energy without entropy = -1056.28372670 energy(sigma->0) = -1056.29392819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.5163818E+04 (-0.3761124E+04)
number of electron 138.4337347 magnetization 2.0122057
augmentation part -8.0675393 magnetization -10.0159082
Broyden mixing:
rms(total) = 0.25401E+02 rms(broyden)= 0.25401E+02
rms(prec ) = 0.25411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4134
1.6421 1.0070 1.0070 1.0061 1.0061 1.0424 0.6880 0.6880 0.7151 0.7151
0.6054 0.6054 0.6639 0.5673 0.5673 0.5208 0.4392 0.4392 0.4496 0.4496
0.4210 0.3243 0.3243 0.3009 0.2696 0.2696 0.2555 0.1849 0.1849 0.1492
0.1492 0.0582 0.0953 0.0953 0.0966 0.0490 0.0490 0.0318 0.0276 0.0276
0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2025.10803246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.33962083
PAW double counting = 1797005.21290259 -1796453.38381784
entropy T*S EENTRO = -0.00036327
eigenvalues EBANDS = -7315.48452220
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6220.11733373 eV
energy without entropy = -6220.11697045 energy(sigma->0) = -6220.11721263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.3058135E+05 (-0.3715506E+05)
number of electron 138.2554712 magnetization 2.2497051
augmentation part -8.1468300 magnetization -8.7152519
Broyden mixing:
rms(total) = 0.44732E+02 rms(broyden)= 0.44732E+02
rms(prec ) = 0.44737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4329
1.5738 1.0263 1.0263 1.0202 1.0202 0.9811 0.6806 0.6806 0.7035 0.5610
0.5610 0.6291 0.6291 0.5180 0.5180 0.5286 0.4523 0.4523 0.4702 0.3056
0.3056 0.3911 0.2178 0.2178 0.1452 0.1452 0.3188 0.2932 0.2486 0.2486
0.2003 0.0689 0.0520 0.0520 0.0270 0.0315 0.0061 0.0061 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2024.92855489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.43418370
PAW double counting = 1796420.34559389 -1795868.52835481
entropy T*S EENTRO = -0.00478360
eigenvalues EBANDS = -37897.90314675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36801.46730958 eV
energy without entropy = -36801.46252598 energy(sigma->0) = -36801.46571504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 3616
total energy-change (2. order) : 0.3598602E+05 (-0.7619757E+03)
number of electron 138.3509097 magnetization 2.1702665
augmentation part -8.0149361 magnetization -6.3619179
Broyden mixing:
rms(total) = 0.27570E+02 rms(broyden)= 0.27570E+02
rms(prec ) = 0.27579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4334
1.5936 1.1078 1.1078 1.0044 1.0044 0.9642 0.6815 0.6815 0.7066 0.5675
0.5675 0.6298 0.6298 0.5216 0.5216 0.5199 0.4615 0.4615 0.4625 0.4151
0.3006 0.3006 0.3170 0.3170 0.3072 0.0697 0.2187 0.2187 0.0881 0.0881
0.1466 0.1466 0.2097 0.2097 0.1634 0.0269 0.0214 0.0040 0.0040 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2023.25676314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.03451853
PAW double counting = 1806261.66121309 -1805709.93771060
entropy T*S EENTRO = -0.00367893
eigenvalues EBANDS = -1918.86480285
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -815.45014068 eV
energy without entropy = -815.44646175 energy(sigma->0) = -815.44891437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.1206690E+05 (-0.5878846E+04)
number of electron 138.4921877 magnetization 2.1650169
augmentation part -8.2489666 magnetization -10.8668139
Broyden mixing:
rms(total) = 0.45195E+02 rms(broyden)= 0.45195E+02
rms(prec ) = 0.45204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4262
1.5890 1.1006 1.1006 1.0060 1.0060 0.9731 0.6750 0.6750 0.7110 0.5735
0.5735 0.6217 0.6217 0.5343 0.5343 0.5282 0.4536 0.4536 0.4719 0.4719
0.2880 0.2880 0.2617 0.2617 0.3017 0.3017 0.2777 0.1666 0.1666 0.1016
0.1016 0.0719 0.1702 0.1702 0.1816 0.0558 0.0274 0.0205 0.0069 0.0006
0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2023.84246537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.21865912
PAW double counting = 1804018.34073762 -1803468.48373042
entropy T*S EENTRO = -0.01685409
eigenvalues EBANDS = -13986.11347903
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12882.34833012 eV
energy without entropy = -12882.33147603 energy(sigma->0) = -12882.34271209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) :-0.3447000E+05 (-0.4681352E+05)
number of electron 138.9177100 magnetization 2.1158482
augmentation part -8.0703674 magnetization -7.0080380
Broyden mixing:
rms(total) = 0.40671E+02 rms(broyden)= 0.40671E+02
rms(prec ) = 0.40679E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
1.5752 1.0888 1.0888 1.0086 1.0086 0.9886 0.6749 0.6749 0.7717 0.5696
0.5696 0.6046 0.6046 0.5537 0.5230 0.5230 0.4598 0.4598 0.4595 0.4595
0.2886 0.2886 0.3266 0.3266 0.2680 0.2680 0.2771 0.1655 0.1655 0.1926
0.1926 0.1065 0.1065 0.0723 0.1876 0.0275 0.0335 0.0290 0.0285 0.0068
0.0010 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2023.96293052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.07269652
PAW double counting = 1804788.62026275 -1804237.44807430
entropy T*S EENTRO = -0.00063768
eigenvalues EBANDS = -48457.47152249
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47352.34947849 eV
energy without entropy = -47352.34884081 energy(sigma->0) = -47352.34926593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.9872365E+05 (-0.1353509E+06)
number of electron 138.6172969 magnetization 2.1898577
augmentation part -8.2291036 magnetization -10.7749621
Broyden mixing:
rms(total) = 0.62182E+02 rms(broyden)= 0.62182E+02
rms(prec ) = 0.62188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4121
1.6067 1.0796 1.0796 1.0100 1.0100 1.0208 0.6715 0.6715 0.7647 0.5675
0.5675 0.6138 0.6138 0.5616 0.5120 0.5120 0.4517 0.4517 0.4840 0.4840
0.2915 0.2915 0.3170 0.3170 0.1937 0.1937 0.2768 0.2571 0.2571 0.1935
0.1935 0.1655 0.0582 0.0582 0.0966 0.0966 0.0233 0.0457 0.0312 0.0312
0.0040 0.0040 0.0009 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2024.62727370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.41229156
PAW double counting = 1802848.74419283 -1802297.13899052
entropy T*S EENTRO = -0.02270096
eigenvalues EBANDS = -147180.53089866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146076.00184228 eV
energy without entropy = -146075.97914133 energy(sigma->0) = -146075.99427530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 3888
total energy-change (2. order) :-0.4902837E+06 (-0.6327617E+06)
number of electron 138.3655472 magnetization 1.8818058
augmentation part -8.2420143 magnetization -9.0693883
Broyden mixing:
rms(total) = 0.64682E+02 rms(broyden)= 0.64682E+02
rms(prec ) = 0.64688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
1.2372 1.0556 1.0556 0.9347 0.9347 0.7074 0.7074 0.7076 0.5542 0.5542
0.5944 0.5807 0.5044 0.5044 0.4102 0.4102 0.2829 0.2829 0.3176 0.3176
0.2133 0.2133 0.2547 0.2547 0.1940 0.1940 0.1965 0.0691 0.0691 0.0632
0.0632 0.0502 0.0502 0.0282 0.0383 0.0239 0.0239 0.0004 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2023.88377207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.44552630
PAW double counting = 1799438.70794162 -1798888.41768769
entropy T*S EENTRO = -0.00550767
eigenvalues EBANDS = -637462.61239891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -636359.67083074 eV
energy without entropy = -636359.66532306 energy(sigma->0) = -636359.66899485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.5394274E+06 (-0.8904113E+05)
number of electron 138.7745274 magnetization 1.8428200
augmentation part -8.1852954 magnetization -11.3059233
Broyden mixing:
rms(total) = 0.62662E+02 rms(broyden)= 0.62662E+02
rms(prec ) = 0.62668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
1.2139 1.0764 1.0764 0.8973 0.8973 0.7170 0.7170 0.7013 0.5536 0.5536
0.5898 0.5898 0.4928 0.4928 0.4456 0.3714 0.3714 0.2833 0.2833 0.3078
0.2615 0.2615 0.2002 0.2002 0.2127 0.1920 0.1920 0.1016 0.1016 0.0661
0.0661 0.0624 0.0433 0.0433 0.0375 0.0278 0.0295 0.0099 0.0037 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.77636284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91572715
PAW double counting = 1792163.51605408 -1791611.52635246
entropy T*S EENTRO = -0.01138869
eigenvalues EBANDS = -98032.56473322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96932.29238999 eV
energy without entropy = -96932.28100130 energy(sigma->0) = -96932.28859376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.3485071E+05 (-0.1231840E+06)
number of electron 138.9401482 magnetization 1.8897655
augmentation part -8.1894152 magnetization -8.2879698
Broyden mixing:
rms(total) = 0.65339E+02 rms(broyden)= 0.65339E+02
rms(prec ) = 0.65345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3533
1.2132 1.0762 1.0762 0.8974 0.8974 0.7179 0.7179 0.6916 0.5557 0.5557
0.5942 0.5653 0.4986 0.4986 0.4548 0.3750 0.3750 0.2822 0.2822 0.3115
0.2604 0.2604 0.1866 0.1866 0.2151 0.1914 0.1914 0.0751 0.0751 0.0906
0.0906 0.0777 0.0777 0.0493 0.0493 0.0556 0.0287 0.0269 0.0070 0.0044
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2021.43875175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76081910
PAW double counting = 1788518.92155295 -1787966.93880107
entropy T*S EENTRO = -0.00783687
eigenvalues EBANDS = -132882.76125804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131782.99979359 eV
energy without entropy = -131782.99195672 energy(sigma->0) = -131782.99718130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.7354630E+04 (-0.1365821E+06)
number of electron 138.2765832 magnetization 1.8757442
augmentation part -8.3697348 magnetization -12.5225792
Broyden mixing:
rms(total) = 0.94143E+02 rms(broyden)= 0.94143E+02
rms(prec ) = 0.94148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3452
1.2133 1.0748 1.0748 0.9025 0.9025 0.7190 0.7190 0.6971 0.5577 0.5577
0.5920 0.5653 0.4959 0.4959 0.4466 0.3759 0.3759 0.2813 0.2813 0.3095
0.2612 0.2612 0.2206 0.1812 0.1812 0.1842 0.1842 0.0715 0.0715 0.0636
0.0636 0.0812 0.0812 0.0661 0.0661 0.0727 0.0211 0.0331 0.0251 0.0077
0.0057 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.78359401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47671445
PAW double counting = 1789833.09089287 -1789281.09149944
entropy T*S EENTRO = -0.01295436
eigenvalues EBANDS = -140238.34224420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139137.62999331 eV
energy without entropy = -139137.61703895 energy(sigma->0) = -139137.62567519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.8647601E+05 (-0.5204953E+05)
number of electron 138.5412274 magnetization 1.8779718
augmentation part -8.1698200 magnetization -8.5807563
Broyden mixing:
rms(total) = 0.93165E+02 rms(broyden)= 0.93165E+02
rms(prec ) = 0.93171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3389
1.2066 1.0833 1.0833 0.8855 0.8855 0.7348 0.7348 0.7095 0.5531 0.5531
0.5866 0.5866 0.4602 0.4396 0.4396 0.4265 0.4265 0.2837 0.2837 0.2938
0.2731 0.2731 0.2333 0.1934 0.1934 0.1491 0.1491 0.1403 0.0714 0.0714
0.0583 0.0583 0.0851 0.0851 0.0529 0.0529 0.0244 0.0206 0.0206 0.0299
0.0194 0.0003 0.0000 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.35269056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.52634621
PAW double counting = 1791326.55494198 -1790774.55215650
entropy T*S EENTRO = -0.00461977
eigenvalues EBANDS = -53761.72752038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52661.62227115 eV
energy without entropy = -52661.61765138 energy(sigma->0) = -52661.62073123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) :-0.1654560E+05 (-0.6914557E+05)
number of electron 138.3066393 magnetization 2.0938235
augmentation part -8.2616786 magnetization -8.9051396
Broyden mixing:
rms(total) = 0.10717E+03 rms(broyden)= 0.10717E+03
rms(prec ) = 0.10717E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2945
0.9753 0.9617 0.9617 0.8680 0.8680 0.6816 0.6101 0.5468 0.5468 0.4957
0.4957 0.4432 0.4432 0.2736 0.2736 0.2919 0.2585 0.2585 0.2067 0.2067
0.1452 0.1452 0.1575 0.0728 0.0728 0.0642 0.0642 0.0794 0.0794 0.0565
0.0565 0.0265 0.0265 0.0211 0.0184 0.0082 0.0082 0.0079 0.0011 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -953.10166741
-Hartree energ DENC = -2020.45911825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02671139
PAW double counting = 1790059.72168234 -1789507.72452313
entropy T*S EENTRO = -0.00917395
eigenvalues EBANDS = -70307.71259489
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69207.22431900 eV
energy without entropy = -69207.21514505 energy(sigma->0) = -69207.22126101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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