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 2024.08.31 03:38:04
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 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
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
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 = 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
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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.924 0.528 0.105- 19 2.32 14 2.40 3 2.43
2 0.856 0.234 0.430- 4 2.35 13 2.38 20 2.44
3 0.134 0.450 0.196- 8 2.32 17 2.35 7 2.38 1 2.43
4 0.097 0.287 0.337- 18 2.31 7 2.35 2 2.35 8 2.52
5 0.823 0.332 0.027- 14 2.34 7 2.34 23 2.35 10 2.37
6 0.957 0.422 0.518- 8 2.34 13 2.37 24 2.38 11 2.41 9 2.63
7 0.085 0.335 0.138- 21 2.33 5 2.34 4 2.35 3 2.38
8 0.198 0.406 0.389- 3 2.32 6 2.34 22 2.38 4 2.52
9 0.832 0.547 0.525- 11 2.35 27 2.35 6 2.63
10 0.775 0.244 0.881- 5 2.37 28 2.37 12 2.40 31 2.47
11 0.060 0.510 0.654- 9 2.35 16 2.35 6 2.41 25 2.43
12 0.020 0.207 0.762- 26 2.35 10 2.40 15 2.52
13 0.904 0.311 0.596- 31 2.33 6 2.37 2 2.38 15 2.40
14 0.865 0.442 0.953- 16 2.32 5 2.34 32 2.36 1 2.40
15 0.144 0.325 0.737- 29 2.33 16 2.37 13 2.40 26 2.50 12 2.52
16 0.101 0.435 0.820- 14 2.32 30 2.33 11 2.35 15 2.37
17 0.417 0.470 0.120- 19 2.28 30 2.33 3 2.35 23 2.62
18 0.372 0.282 0.424- 4 2.31 29 2.33 20 2.36
19 0.689 0.477 0.205- 17 2.28 1 2.32 24 2.34
20 0.646 0.315 0.346- 24 2.35 18 2.36 23 2.37 2 2.44
21 0.330 0.321 0.014- 7 2.33 26 2.35 30 2.36 23 2.40
22 0.435 0.436 0.520- 24 2.36 8 2.38 29 2.40 25 2.46 27 2.53
23 0.569 0.351 0.145- 5 2.35 20 2.37 21 2.40 17 2.62
24 0.693 0.429 0.402- 19 2.34 20 2.35 22 2.36 6 2.38
25 0.315 0.552 0.543- 35 1.69 11 2.43 22 2.46 27 2.55
26 0.277 0.234 0.868- 12 2.35 21 2.35 28 2.40 15 2.50
27 0.596 0.520 0.655- 35 1.67 9 2.35 32 2.37 22 2.53 25 2.55
28 0.539 0.209 0.756- 10 2.37 26 2.40 31 2.54
29 0.399 0.328 0.620- 15 2.33 18 2.33 31 2.36 22 2.40
30 0.369 0.429 0.922- 32 2.31 17 2.33 16 2.33 21 2.36
31 0.668 0.327 0.727- 13 2.33 29 2.36 32 2.41 10 2.47 28 2.54
32 0.628 0.438 0.814- 30 2.31 14 2.36 27 2.37 31 2.41
33 0.651 0.693 0.627- 34 0.71
34 0.642 0.700 0.563- 33 0.71
35 0.449 0.583 0.653- 27 1.67 25 1.69
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)
0.923676290 0.527793160 0.104871230
0.855610990 0.234370240 0.429784600
0.134072720 0.449875220 0.196187450
0.096883950 0.287181660 0.336712060
0.822836100 0.331806100 0.027213580
0.957012380 0.421917630 0.517733820
0.085076250 0.334864960 0.138234210
0.198456180 0.405579760 0.389128680
0.832106600 0.546682540 0.525254140
0.774994170 0.244163100 0.881453350
0.060229980 0.509916590 0.653779210
0.020181190 0.206836530 0.761555360
0.904066860 0.311398080 0.595578760
0.864729470 0.442320050 0.953014700
0.143865210 0.324525490 0.736642360
0.101025640 0.434616230 0.820180050
0.416602740 0.469898610 0.120114390
0.371518820 0.281727540 0.423809840
0.688737980 0.477355390 0.204984220
0.645522820 0.315348840 0.345934900
0.330271400 0.320649610 0.013688860
0.434926950 0.436400920 0.520233070
0.569492020 0.351420910 0.144741930
0.693026130 0.429117150 0.402467430
0.314633240 0.551503660 0.543442780
0.277152380 0.234265310 0.868483680
0.596130240 0.520158610 0.655313950
0.538537850 0.209122770 0.755586220
0.398766100 0.328476830 0.620366030
0.368568230 0.428573740 0.921931720
0.667658090 0.326786350 0.727153110
0.627646270 0.438493570 0.814069180
0.650553460 0.692521690 0.626589650
0.641867590 0.699892250 0.562550970
0.449023950 0.583111060 0.653106680
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
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 2 1
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 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
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 = 0.24E-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 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.92367629 0.52779316 0.10487123
0.85561099 0.23437024 0.42978460
0.13407272 0.44987522 0.19618745
0.09688395 0.28718166 0.33671206
0.82283610 0.33180610 0.02721358
0.95701238 0.42191763 0.51773382
0.08507625 0.33486496 0.13823421
0.19845618 0.40557976 0.38912868
0.83210660 0.54668254 0.52525414
0.77499417 0.24416310 0.88145335
0.06022998 0.50991659 0.65377921
0.02018119 0.20683653 0.76155536
0.90406686 0.31139808 0.59557876
0.86472947 0.44232005 0.95301470
0.14386521 0.32452549 0.73664236
0.10102564 0.43461623 0.82018005
0.41660274 0.46989861 0.12011439
0.37151882 0.28172754 0.42380984
0.68873798 0.47735539 0.20498422
0.64552282 0.31534884 0.34593490
0.33027140 0.32064961 0.01368886
0.43492695 0.43640092 0.52023307
0.56949202 0.35142091 0.14474193
0.69302613 0.42911715 0.40246743
0.31463324 0.55150366 0.54344278
0.27715238 0.23426531 0.86848368
0.59613024 0.52015861 0.65531395
0.53853785 0.20912277 0.75558622
0.39876610 0.32847683 0.62036603
0.36856823 0.42857374 0.92193172
0.66765809 0.32678635 0.72715311
0.62764627 0.43849357 0.81406918
0.65055346 0.69252169 0.62658965
0.64186759 0.69989225 0.56255097
0.44902395 0.58311106 0.65310668
position of ions in cartesian coordinates (Angst):
7.07822378 10.37804968 1.13651679
6.55663258 4.60844547 4.65768745
1.02741266 8.84594144 2.12613440
0.74243140 5.64688170 3.64903614
6.30547532 6.52433652 0.29492064
7.33368157 8.29620855 5.61081602
0.65194781 6.58448319 1.49808007
1.52078955 7.97495538 4.21708868
6.37651609 10.74947345 5.69231568
5.93885782 4.80100345 9.55253913
0.46154836 10.02654090 7.08517528
0.15465048 4.06704737 8.25317344
6.92795475 6.12305159 6.45444187
6.62650840 8.69738338 10.32806809
1.10245349 6.38117716 7.98318478
0.77416958 8.54590239 8.88850445
3.19246846 9.23966336 1.30171087
2.84698587 5.53963679 4.59293743
5.27786801 9.38628677 2.22146729
4.94670592 6.20073578 3.74898645
2.53090277 6.30496535 0.14834973
3.33288871 8.58099493 5.63790104
4.36407430 6.91002450 1.56860593
5.31072854 8.43777343 4.36164418
2.41106598 10.84427162 5.88943070
2.12384640 4.60638222 9.41198345
4.56820564 10.22793076 7.10180766
4.12686940 4.11200194 8.18848432
3.05578450 6.45887276 6.72306796
2.82437520 8.42708831 9.99121375
5.11633071 6.42563268 7.88034731
4.80971613 8.62214292 8.82227936
4.98525622 13.61712324 6.79051495
4.91869553 13.76205130 6.09651113
3.44091543 11.46577108 7.07788690
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254504. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. 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 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1363
Maximum index for augmentation-charges 1458 (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 : 1680
total energy-change (2. order) : 0.6014231E+03 (-0.3893007E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12310.27538455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94337408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00524666
eigenvalues EBANDS = -198.22083322
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 601.42312086 eV
energy without entropy = 601.42836752 energy(sigma->0) = 601.42486974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6897507E+03 (-0.6550986E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12310.27538455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94337408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00319186
eigenvalues EBANDS = -887.97356228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.32755339 eV
energy without entropy = -88.32436154 energy(sigma->0) = -88.32648944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7384341E+02 (-0.7210579E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12310.27538455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94337408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01842449
eigenvalues EBANDS = -961.80173942
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.17096317 eV
energy without entropy = -162.15253868 energy(sigma->0) = -162.16482168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.2972802E+01 (-0.2954060E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12310.27538455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94337408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01957785
eigenvalues EBANDS = -964.77338812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.14376523 eV
energy without entropy = -165.12418738 energy(sigma->0) = -165.13723928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1405501E+00 (-0.1404748E+00)
number of electron 135.9999984 magnetization 30.3261300
augmentation part -6.9883557 magnetization 26.8966044
Broyden mixing:
rms(total) = 0.25409E+01 rms(broyden)= 0.25407E+01
rms(prec ) = 0.26776E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12310.27538455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.94337408
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01961202
eigenvalues EBANDS = -964.91390403
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.28431531 eV
energy without entropy = -165.26470329 energy(sigma->0) = -165.27777797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.2141015E+04 (-0.1993921E+04)
number of electron 136.0000002 magnetization 30.1423448
augmentation part -6.7808901 magnetization 28.7032770
Broyden mixing:
rms(total) = 0.82933E+01 rms(broyden)= 0.82344E+01
rms(prec ) = 0.85325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0304
0.0304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12416.96026127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.97156393
PAW double counting = 6225.67953588 -5665.92771639
entropy T*S EENTRO = -0.03007304
eigenvalues EBANDS = -3015.58653776
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2306.29893765 eV
energy without entropy = -2306.26886461 energy(sigma->0) = -2306.28891330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) : 0.2043646E+04 (-0.4637918E+03)
number of electron 135.9999977 magnetization 29.8259360
augmentation part -6.9833298 magnetization 24.1477393
Broyden mixing:
rms(total) = 0.58929E+01 rms(broyden)= 0.57615E+01
rms(prec ) = 0.60383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0797
0.1240 0.0354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12414.94279147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.36414835
PAW double counting = 6441.76043692 -5882.07532619
entropy T*S EENTRO = -0.03008846
eigenvalues EBANDS = -978.49824713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -262.65248582 eV
energy without entropy = -262.62239736 energy(sigma->0) = -262.64245633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.8904968E+02 (-0.2801723E+03)
number of electron 135.9999997 magnetization 28.6958052
augmentation part -7.0605030 magnetization 29.1504820
Broyden mixing:
rms(total) = 0.35961E+01 rms(broyden)= 0.34586E+01
rms(prec ) = 0.36315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0985
0.1655 0.0650 0.0650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12413.49192417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.03752609
PAW double counting = 6792.49914350 -6233.02768309
entropy T*S EENTRO = -0.02369968
eigenvalues EBANDS = -888.01879121
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60280188 eV
energy without entropy = -173.57910220 energy(sigma->0) = -173.59490198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.4356428E+02 (-0.1454960E+03)
number of electron 135.9999989 magnetization 23.6894110
augmentation part -7.0808337 magnetization 21.0383944
Broyden mixing:
rms(total) = 0.16651E+01 rms(broyden)= 0.15887E+01
rms(prec ) = 0.16304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3447
1.0195 0.1879 0.1241 0.0473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12414.50780122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.78676111
PAW double counting = 7212.48846638 -6652.58538901
entropy T*S EENTRO = -0.01606066
eigenvalues EBANDS = -850.12865171
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.03851847 eV
energy without entropy = -130.02245781 energy(sigma->0) = -130.03316492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.8120684E+00 (-0.1965878E+01)
number of electron 135.9999990 magnetization 18.9723540
augmentation part -7.0497679 magnetization 16.1698932
Broyden mixing:
rms(total) = 0.11287E+01 rms(broyden)= 0.11241E+01
rms(prec ) = 0.11426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5193
1.6011 0.6371 0.0472 0.1775 0.1336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12462.07979234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -232.80562849
PAW double counting = 10398.75091411 -9839.94344534
entropy T*S EENTRO = -0.01099104
eigenvalues EBANDS = -805.63518582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.22645008 eV
energy without entropy = -129.21545903 energy(sigma->0) = -129.22278640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.1012396E+02 (-0.2685751E+01)
number of electron 135.9999987 magnetization 16.7274451
augmentation part -6.9777765 magnetization 14.1463691
Broyden mixing:
rms(total) = 0.11231E+01 rms(broyden)= 0.11226E+01
rms(prec ) = 0.11343E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5522
1.7000 0.0472 0.1347 0.1726 0.6293 0.6293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12500.94375377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.26219233
PAW double counting = 12498.75628414 -11940.46287232
entropy T*S EENTRO = -0.00784284
eigenvalues EBANDS = -774.92770847
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.35040673 eV
energy without entropy = -139.34256389 energy(sigma->0) = -139.34779245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.3201816E-01 (-0.1670930E+01)
number of electron 135.9999989 magnetization 13.3340427
augmentation part -6.9685037 magnetization 11.0887886
Broyden mixing:
rms(total) = 0.87462E+00 rms(broyden)= 0.87448E+00
rms(prec ) = 0.88512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6921
2.4253 0.9795 0.6424 0.0472 0.1344 0.1743 0.4420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12514.06304311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.29122819
PAW double counting = 12992.60756497 -12434.84160320
entropy T*S EENTRO = -0.00755168
eigenvalues EBANDS = -759.28424254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.38242488 eV
energy without entropy = -139.37487321 energy(sigma->0) = -139.37990766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.5513803E+01 (-0.1833897E+00)
number of electron 135.9999989 magnetization 8.5677833
augmentation part -6.9578742 magnetization 6.8219528
Broyden mixing:
rms(total) = 0.76734E+00 rms(broyden)= 0.76733E+00
rms(prec ) = 0.77852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
2.7414 1.2361 0.8611 0.0472 0.1344 0.1743 0.5558 0.5558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12531.53180315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.00653157
PAW double counting = 13664.65587421 -13106.86095360
entropy T*S EENTRO = -0.00973592
eigenvalues EBANDS = -744.64075674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.89622791 eV
energy without entropy = -144.88649199 energy(sigma->0) = -144.89298260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) :-0.1047951E+02 (-0.5619758E+00)
number of electron 135.9999989 magnetization 4.2305743
augmentation part -6.9390732 magnetization 3.3691866
Broyden mixing:
rms(total) = 0.62234E+00 rms(broyden)= 0.62234E+00
rms(prec ) = 0.63045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
3.7527 2.0081 0.0472 0.1344 0.1743 0.9168 0.7746 0.6729 0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12539.88967717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.52625114
PAW double counting = 13636.60184566 -13078.64978420
entropy T*S EENTRO = 0.00373506
eigenvalues EBANDS = -740.41328190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.37573484 eV
energy without entropy = -155.37946989 energy(sigma->0) = -155.37697986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.9499463E+01 (-0.7680305E+00)
number of electron 135.9999988 magnetization 2.8632078
augmentation part -6.9083926 magnetization 2.7087604
Broyden mixing:
rms(total) = 0.47325E+00 rms(broyden)= 0.47324E+00
rms(prec ) = 0.48098E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1148
4.7029 2.3835 1.0307 0.0472 0.1344 0.1743 0.7926 0.7926 0.5448 0.5448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12540.55665048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.77080987
PAW double counting = 13379.40917600 -12821.18114793
entropy T*S EENTRO = 0.00406933
eigenvalues EBANDS = -743.27751392
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.87519802 eV
energy without entropy = -164.87926735 energy(sigma->0) = -164.87655446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.3398846E+01 (-0.2864392E+00)
number of electron 135.9999987 magnetization 2.0089930
augmentation part -6.8961163 magnetization 2.0210248
Broyden mixing:
rms(total) = 0.42168E+00 rms(broyden)= 0.42167E+00
rms(prec ) = 0.42750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1651
5.2473 2.4711 1.0669 0.9482 0.9482 0.0472 0.1344 0.1743 0.6336 0.6336
0.5116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12536.35072839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.79978615
PAW double counting = 13165.71238207 -12607.38446007
entropy T*S EENTRO = 0.02639594
eigenvalues EBANDS = -748.97552656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.27404430 eV
energy without entropy = -168.30044024 energy(sigma->0) = -168.28284294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2312608E+01 (-0.1907498E+00)
number of electron 135.9999988 magnetization 1.4550938
augmentation part -6.9023178 magnetization 1.4534929
Broyden mixing:
rms(total) = 0.38821E+00 rms(broyden)= 0.38819E+00
rms(prec ) = 0.39165E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
5.8236 2.4283 1.5306 1.5306 0.0472 0.1344 0.1743 0.7930 0.7930 0.7073
0.5283 0.5596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12530.83946420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.16245188
PAW double counting = 13048.06345071 -12489.70036277
entropy T*S EENTRO = 0.03340962
eigenvalues EBANDS = -755.47891245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.58665211 eV
energy without entropy = -170.62006173 energy(sigma->0) = -170.59778865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2586
total energy-change (2. order) :-0.6568039E+04 (-0.6206867E+04)
number of electron 136.0000017 magnetization 1.5056504
augmentation part -6.7978997 magnetization -1.6189941
Broyden mixing:
rms(total) = 0.67611E+01 rms(broyden)= 0.65803E+01
rms(prec ) = 0.68516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
5.8529 2.3535 1.5823 1.5823 0.0472 0.1344 0.1743 0.7960 0.7960 0.5193
0.6121 0.6121 0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12525.34039649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.08724461
PAW double counting = 12944.51945159 -12386.07898575
entropy T*S EENTRO = -0.01131823
eigenvalues EBANDS = -7328.12480835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6738.62562299 eV
energy without entropy = -6738.61430476 energy(sigma->0) = -6738.62185025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.6582615E+04 (-0.4934594E+03)
number of electron 135.9999988 magnetization 1.4824624
augmentation part -6.8104673 magnetization 0.2190273
Broyden mixing:
rms(total) = 0.14337E+01 rms(broyden)= 0.72401E+00
rms(prec ) = 0.73145E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0863
5.9732 2.2781 1.6025 1.6025 0.8174 0.8174 0.0472 0.1344 0.1743 0.5998
0.5998 0.5119 0.0385 0.0111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12525.58738749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.70791731
PAW double counting = 12972.14775022 -12413.67947474
entropy T*S EENTRO = -0.01348844
eigenvalues EBANDS = -750.66812890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.01096780 eV
energy without entropy = -155.99747936 energy(sigma->0) = -156.00647166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.4362840E+03 (-0.3762581E+03)
number of electron 136.0000006 magnetization 1.5171036
augmentation part -6.8270365 magnetization 1.7527530
Broyden mixing:
rms(total) = 0.72616E+01 rms(broyden)= 0.71783E+01
rms(prec ) = 0.74265E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0139
5.9726 2.2771 1.6032 1.6032 0.8171 0.8171 0.5998 0.5998 0.5118 0.1743
0.1344 0.0472 0.0390 0.0004 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12524.93457853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.62339873
PAW double counting = 13065.33702911 -12506.76933661
entropy T*S EENTRO = -0.00031738
eigenvalues EBANDS = -1182.80202494
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -592.29494823 eV
energy without entropy = -592.29463084 energy(sigma->0) = -592.29484243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1005224E+04 (-0.4180985E+03)
number of electron 135.9999984 magnetization 1.4608682
augmentation part -6.9007936 magnetization 3.7171108
Broyden mixing:
rms(total) = 0.11101E+02 rms(broyden)= 0.11073E+02
rms(prec ) = 0.11265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9536
6.0438 2.3175 1.5807 1.5807 0.8075 0.8075 0.5896 0.5896 0.5133 0.1743
0.1344 0.0472 0.0414 0.0092 0.0092 0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12524.67996614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.23046454
PAW double counting = 13076.98505636 -12518.91042358
entropy T*S EENTRO = -0.03191679
eigenvalues EBANDS = -2191.14903350
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1597.51906934 eV
energy without entropy = -1597.48715255 energy(sigma->0) = -1597.50843041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.1436028E+04 (-0.7118262E+03)
number of electron 135.9999988 magnetization 1.1305430
augmentation part -6.9108288 magnetization 1.1139624
Broyden mixing:
rms(total) = 0.14117E+01 rms(broyden)= 0.44673E+00
rms(prec ) = 0.45005E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9188
6.0965 2.4124 1.5577 1.5577 0.7484 0.7484 0.7494 0.5287 0.5287 0.1743
0.1344 0.0472 0.1566 0.1566 0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12524.99595170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.14707082
PAW double counting = 13071.46574135 -12513.01605626
entropy T*S EENTRO = 0.02656024
eigenvalues EBANDS = -758.32177519
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.49087353 eV
energy without entropy = -161.51743376 energy(sigma->0) = -161.49972694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5922181E+02 (-0.2612409E+02)
number of electron 136.0000014 magnetization 1.1237437
augmentation part -6.8042780 magnetization 1.0147972
Broyden mixing:
rms(total) = 0.32862E+01 rms(broyden)= 0.32687E+01
rms(prec ) = 0.33399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
6.1168 2.4310 1.5491 1.5491 0.7746 0.7375 0.7375 0.5273 0.5273 0.1743
0.1344 0.0472 0.1624 0.1624 0.0304 0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12519.14803780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.53339678
PAW double counting = 12970.93690667 -12412.48588183
entropy T*S EENTRO = 0.03130179
eigenvalues EBANDS = -817.01125561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.71268472 eV
energy without entropy = -220.74398650 energy(sigma->0) = -220.72311864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.5482345E+02 (-0.2660562E+03)
number of electron 135.9999988 magnetization 0.9637234
augmentation part -6.9137684 magnetization 0.9709427
Broyden mixing:
rms(total) = 0.49987E+00 rms(broyden)= 0.45422E+00
rms(prec ) = 0.48565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
6.2458 2.5120 1.4808 1.4808 0.8134 0.7040 0.7040 0.5288 0.5288 0.3542
0.3542 0.1743 0.1344 0.0472 0.0938 0.0108 0.0057 0.0057 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12519.14682235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.02641737
PAW double counting = 12971.62066818 -12412.97327517
entropy T*S EENTRO = 0.03539214
eigenvalues EBANDS = -761.89646018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.88923588 eV
energy without entropy = -165.92462803 energy(sigma->0) = -165.90103326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.6383405E+01 (-0.4411399E+01)
number of electron 135.9999988 magnetization 0.9277153
augmentation part -6.9107502 magnetization 0.9202632
Broyden mixing:
rms(total) = 0.36756E+00 rms(broyden)= 0.36533E+00
rms(prec ) = 0.36743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8752
6.4194 2.6606 1.2604 1.2604 1.0868 1.0868 0.7364 0.7364 0.5336 0.5336
0.5051 0.1743 0.1344 0.2050 0.0472 0.0967 0.0041 0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12518.41144290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.61555004
PAW double counting = 12943.20552569 -12384.69536130
entropy T*S EENTRO = 0.02693269
eigenvalues EBANDS = -768.28042429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.27264128 eV
energy without entropy = -172.29957397 energy(sigma->0) = -172.28161885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.3458787E+01 (-0.5506606E+01)
number of electron 135.9999987 magnetization 0.9213231
augmentation part -6.9166098 magnetization 0.9113496
Broyden mixing:
rms(total) = 0.38470E+00 rms(broyden)= 0.38440E+00
rms(prec ) = 0.39763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8573
6.4732 2.6265 1.7100 1.0665 1.0665 1.0948 0.7301 0.7301 0.5152 0.5152
0.4156 0.4156 0.1743 0.1344 0.0472 0.1665 0.0961 0.0041 0.0057 0.0057
0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12516.58173615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.84580686
PAW double counting = 12960.89135077 -12402.46495895
entropy T*S EENTRO = 0.02587985
eigenvalues EBANDS = -766.33626211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.81385460 eV
energy without entropy = -168.83973445 energy(sigma->0) = -168.82248122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.1768430E+02 (-0.8969255E+01)
number of electron 135.9999995 magnetization 0.9352044
augmentation part -6.8350321 magnetization 0.0012001
Broyden mixing:
rms(total) = 0.18142E+01 rms(broyden)= 0.18078E+01
rms(prec ) = 0.18348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
6.4696 2.6212 1.7005 1.0972 1.0972 1.0981 0.7289 0.7289 0.5183 0.5183
0.4346 0.4346 0.1344 0.1743 0.1782 0.0472 0.0962 0.0186 0.0041 0.0057
0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12515.34662500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89283097
PAW double counting = 12958.45997769 -12399.95640479
entropy T*S EENTRO = -0.02024954
eigenvalues EBANDS = -785.23969644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.49815019 eV
energy without entropy = -186.47790065 energy(sigma->0) = -186.49140034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.1203975E+02 (-0.8466813E+01)
number of electron 135.9999990 magnetization 0.9724729
augmentation part -6.8841750 magnetization 0.3594878
Broyden mixing:
rms(total) = 0.72702E+00 rms(broyden)= 0.72241E+00
rms(prec ) = 0.73431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7983
6.4528 2.6375 1.3989 1.3989 1.1007 1.1007 0.7612 0.7612 0.5154 0.5154
0.4263 0.4263 0.1743 0.1344 0.2347 0.0472 0.1201 0.0954 0.0326 0.0041
0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12515.05921220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88117026
PAW double counting = 12956.52662119 -12398.01763745
entropy T*S EENTRO = -0.00803686
eigenvalues EBANDS = -773.51664509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.45840181 eV
energy without entropy = -174.45036495 energy(sigma->0) = -174.45572285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.3011349E+02 (-0.7797033E+01)
number of electron 135.9999995 magnetization 1.0141302
augmentation part -6.8458490 magnetization 0.9521256
Broyden mixing:
rms(total) = 0.20774E+01 rms(broyden)= 0.20736E+01
rms(prec ) = 0.21023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7778
6.4090 2.7152 1.4961 1.4961 1.0543 1.0543 0.7376 0.7376 0.5366 0.5366
0.5002 0.3918 0.1743 0.2790 0.1344 0.0472 0.1323 0.0831 0.0958 0.0287
0.0041 0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12514.52620648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.02933604
PAW double counting = 12950.89782760 -12392.49202895
entropy T*S EENTRO = 0.03448465
eigenvalues EBANDS = -803.95431013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.57189049 eV
energy without entropy = -204.60637514 energy(sigma->0) = -204.58338538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.1205996E+01 (-0.9452494E+00)
number of electron 135.9999996 magnetization 1.0155634
augmentation part -6.8456409 magnetization 0.9371249
Broyden mixing:
rms(total) = 0.21584E+01 rms(broyden)= 0.21580E+01
rms(prec ) = 0.21863E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7569
6.4139 2.7421 1.5854 1.5854 1.0354 1.0354 0.6775 0.6775 0.5310 0.5310
0.5051 0.5051 0.2556 0.1743 0.1344 0.1216 0.0472 0.1320 0.0945 0.0842
0.0041 0.0057 0.0057 0.0108 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12514.31250006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83975563
PAW double counting = 12946.46217791 -12387.88319119
entropy T*S EENTRO = 0.02527296
eigenvalues EBANDS = -803.31557746
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -203.36589462 eV
energy without entropy = -203.39116757 energy(sigma->0) = -203.37431894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.3238684E+02 (-0.1935539E+02)
number of electron 135.9999988 magnetization 0.7947002
augmentation part -6.9104579 magnetization 0.7800127
Broyden mixing:
rms(total) = 0.34648E+00 rms(broyden)= 0.29400E+00
rms(prec ) = 0.29502E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7805
6.6086 2.9314 2.1695 1.2887 1.0459 1.0459 0.7245 0.7245 0.7146 0.5648
0.5648 0.4908 0.3268 0.1743 0.2181 0.1344 0.1157 0.0472 0.1308 0.1204
0.0966 0.0276 0.0041 0.0057 0.0057 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12513.91717171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.70202367
PAW double counting = 12943.78963347 -12385.31014456
entropy T*S EENTRO = 0.02518131
eigenvalues EBANDS = -771.36220815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.97905446 eV
energy without entropy = -171.00423577 energy(sigma->0) = -170.98744823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.2270497E+01 (-0.5117758E+01)
number of electron 135.9999987 magnetization 0.7419728
augmentation part -6.9196140 magnetization 0.7412627
Broyden mixing:
rms(total) = 0.40557E+00 rms(broyden)= 0.40314E+00
rms(prec ) = 0.41666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7794
6.6839 2.8709 2.3308 1.2126 0.9790 0.9790 0.9027 0.8252 0.8252 0.5877
0.5877 0.4978 0.4231 0.1344 0.1743 0.2042 0.2042 0.2007 0.1153 0.0472
0.1074 0.0967 0.0041 0.0057 0.0057 0.0108 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.56817171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.21068098
PAW double counting = 12949.31065055 -12391.10482512
entropy T*S EENTRO = 0.02520011
eigenvalues EBANDS = -770.65840898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.70855727 eV
energy without entropy = -168.73375738 energy(sigma->0) = -168.71695731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6470192E+01 (-0.4019103E+01)
number of electron 135.9999989 magnetization 0.6315768
augmentation part -6.9066763 magnetization 0.6187249
Broyden mixing:
rms(total) = 0.50401E+00 rms(broyden)= 0.50372E+00
rms(prec ) = 0.50993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7806
6.7302 2.9938 2.4577 1.1585 1.1585 0.9082 0.9082 0.7986 0.7986 0.5861
0.5861 0.5153 0.5153 0.4077 0.2452 0.1743 0.1344 0.1800 0.1800 0.1154
0.0472 0.1068 0.0966 0.0041 0.0108 0.0057 0.0057 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.84628599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23923655
PAW double counting = 12951.46465357 -12392.99995386
entropy T*S EENTRO = 0.02497065
eigenvalues EBANDS = -778.08057550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.17874882 eV
energy without entropy = -175.20371948 energy(sigma->0) = -175.18707237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.2799269E+01 (-0.1315527E+01)
number of electron 135.9999988 magnetization 0.5708028
augmentation part -6.9122763 magnetization 0.5641873
Broyden mixing:
rms(total) = 0.25638E+00 rms(broyden)= 0.25600E+00
rms(prec ) = 0.25702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7766
6.8104 2.7988 2.7988 1.1703 1.1703 0.9128 0.9128 0.7996 0.7996 0.5839
0.5839 0.5254 0.5254 0.4991 0.3185 0.1743 0.1344 0.2211 0.1814 0.1814
0.0472 0.1154 0.1067 0.0966 0.0276 0.0041 0.0108 0.0057 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.79884946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34996907
PAW double counting = 12944.47387114 -12386.03901293
entropy T*S EENTRO = 0.02489763
eigenvalues EBANDS = -776.18809550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.37947934 eV
energy without entropy = -172.40437698 energy(sigma->0) = -172.38777855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.1093087E+01 (-0.1174954E+00)
number of electron 135.9999988 magnetization 0.5220672
augmentation part -6.9105538 magnetization 0.5147754
Broyden mixing:
rms(total) = 0.28838E+00 rms(broyden)= 0.28838E+00
rms(prec ) = 0.28955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7932
6.8653 2.8795 2.8795 1.2301 1.2301 1.1129 1.1129 0.7789 0.7789 0.5669
0.5669 0.6400 0.5156 0.5156 0.4021 0.4021 0.1743 0.2270 0.1344 0.1809
0.1809 0.1154 0.0472 0.1067 0.0966 0.0041 0.0057 0.0057 0.0108 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.67208761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.36470524
PAW double counting = 12963.15238900 -12404.74838278
entropy T*S EENTRO = 0.02490941
eigenvalues EBANDS = -777.36236835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.47256671 eV
energy without entropy = -173.49747613 energy(sigma->0) = -173.48086985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1884
total energy-change (2. order) : 0.1091075E+01 (-0.1477959E+00)
number of electron 135.9999988 magnetization 0.4955837
augmentation part -6.9129753 magnetization 0.4914959
Broyden mixing:
rms(total) = 0.22833E+00 rms(broyden)= 0.22829E+00
rms(prec ) = 0.22982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
6.8742 3.0009 3.0009 1.3448 1.3448 1.1796 1.1796 0.8640 0.6345 0.6345
0.7231 0.7231 0.5067 0.5067 0.4709 0.4709 0.3663 0.1743 0.2272 0.1344
0.1804 0.1804 0.1154 0.0472 0.1067 0.0966 0.0276 0.0041 0.0057 0.0057
0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.68241413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38732726
PAW double counting = 12984.39175084 -12426.00524903
entropy T*S EENTRO = 0.02496366
eigenvalues EBANDS = -776.22089482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.38149188 eV
energy without entropy = -172.40645554 energy(sigma->0) = -172.38981310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) : 0.5104178E+01 (-0.3185702E+02)
number of electron 135.9999988 magnetization 0.4959181
augmentation part -6.9567341 magnetization -0.1661395
Broyden mixing:
rms(total) = 0.60167E+00 rms(broyden)= 0.60146E+00
rms(prec ) = 0.70391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7847
6.8752 2.9898 2.9898 1.3311 1.3311 1.1758 1.1758 0.7995 0.7995 0.6406
0.6406 0.7040 0.5072 0.5072 0.4738 0.4738 0.3667 0.1743 0.2275 0.1344
0.1804 0.1804 0.0472 0.1154 0.1067 0.0966 0.0276 0.0041 0.0057 0.0057
0.0108 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.23202904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42326793
PAW double counting = 12999.21295368 -12440.53520702
entropy T*S EENTRO = -0.03046937
eigenvalues EBANDS = -771.76697261
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.27731343 eV
energy without entropy = -167.24684406 energy(sigma->0) = -167.26715697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.1932780E+03 (-0.1723093E+03)
number of electron 135.9999996 magnetization 0.4876887
augmentation part -6.8399024 magnetization 3.2034249
Broyden mixing:
rms(total) = 0.65262E+01 rms(broyden)= 0.64223E+01
rms(prec ) = 0.66893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
6.8751 2.9921 2.9921 1.3294 1.3294 1.1764 1.1764 0.8036 0.8036 0.6382
0.6382 0.6978 0.5067 0.5067 0.4733 0.4733 0.3671 0.1743 0.2274 0.1344
0.1804 0.1804 0.1154 0.0472 0.1067 0.0966 0.0276 0.0041 0.0004 0.0057
0.0057 0.0108 0.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.26077308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38109339
PAW double counting = 12998.33753951 -12439.99734568
entropy T*S EENTRO = -0.02509355
eigenvalues EBANDS = -964.72625081
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.55533814 eV
energy without entropy = -360.53024459 energy(sigma->0) = -360.54697362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.1927260E+03 (-0.3083971E+03)
number of electron 135.9999990 magnetization 0.3041173
augmentation part -6.8823936 magnetization 0.2703544
Broyden mixing:
rms(total) = 0.10453E+01 rms(broyden)= 0.45418E+00
rms(prec ) = 0.45578E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7401
6.8861 3.0000 3.0000 1.3182 1.3182 1.1962 1.1962 0.7983 0.7983 0.6369
0.6369 0.6842 0.5086 0.5086 0.4796 0.4796 0.3648 0.1743 0.2272 0.1344
0.1805 0.1805 0.1154 0.0472 0.1067 0.0966 0.0276 0.0241 0.0057 0.0057
0.0041 0.0043 0.0108 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.51968082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.51994985
PAW double counting = 12998.57492040 -12440.23255996
entropy T*S EENTRO = 0.02462203
eigenvalues EBANDS = -775.65436738
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.82933672 eV
energy without entropy = -167.85395875 energy(sigma->0) = -167.83754407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.4562836E+01 (-0.1426199E+01)
number of electron 135.9999988 magnetization 0.3243513
augmentation part -6.9130140 magnetization 0.3218910
Broyden mixing:
rms(total) = 0.28301E+00 rms(broyden)= 0.21678E+00
rms(prec ) = 0.21744E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7380
6.9089 3.0470 3.0470 1.3508 1.3508 1.1242 1.1242 0.7819 0.7819 0.6772
0.6772 0.6769 0.5267 0.5267 0.4948 0.4371 0.3950 0.2867 0.2867 0.2276
0.1743 0.1344 0.1803 0.1803 0.1154 0.0472 0.1067 0.0966 0.0276 0.0041
0.0057 0.0057 0.0035 0.0108 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.18871424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10212861
PAW double counting = 13022.11397113 -12463.77546671
entropy T*S EENTRO = 0.02503148
eigenvalues EBANDS = -777.96254512
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.39217321 eV
energy without entropy = -172.41720469 energy(sigma->0) = -172.40051703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.5115462E+01 (-0.3683626E+02)
number of electron 135.9999989 magnetization 0.3544791
augmentation part -6.9632572 magnetization -0.4861119
Broyden mixing:
rms(total) = 0.65437E+00 rms(broyden)= 0.65362E+00
rms(prec ) = 0.77081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
6.9192 3.0447 3.0447 1.3600 1.3600 1.0956 1.0956 0.7857 0.7857 0.6947
0.6947 0.6843 0.5221 0.5221 0.4034 0.4034 0.4978 0.4476 0.3768 0.1154
0.2262 0.1743 0.1344 0.1805 0.1805 0.0472 0.1693 0.1067 0.0966 0.0276
0.0041 0.0057 0.0057 0.0035 0.0108 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.08551322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47391951
PAW double counting = 13028.99403249 -12470.39300553
entropy T*S EENTRO = -0.03217705
eigenvalues EBANDS = -772.78380744
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.27671140 eV
energy without entropy = -167.24453436 energy(sigma->0) = -167.26598572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1977
total energy-change (2. order) :-0.8017279E+01 (-0.4559941E+01)
number of electron 135.9999990 magnetization 0.3161384
augmentation part -6.9081281 magnetization 0.3075601
Broyden mixing:
rms(total) = 0.55769E+00 rms(broyden)= 0.55669E+00
rms(prec ) = 0.56744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
6.9498 3.1700 3.1700 1.3773 1.3773 0.9714 0.9714 0.9456 0.9456 0.6084
0.6084 0.6154 0.6154 0.5893 0.5893 0.5187 0.5187 0.4216 0.4216 0.1154
0.2704 0.2704 0.2291 0.1743 0.1344 0.1802 0.1802 0.0472 0.1067 0.0966
0.0276 0.0108 0.0094 0.0057 0.0057 0.0041 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.40112203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44188161
PAW double counting = 13029.71338004 -12471.39235976
entropy T*S EENTRO = 0.02509955
eigenvalues EBANDS = -780.29478507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.29399002 eV
energy without entropy = -175.31908957 energy(sigma->0) = -175.30235654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1875
total energy-change (2. order) : 0.2016570E+01 (-0.1989673E+01)
number of electron 135.9999988 magnetization 0.3100373
augmentation part -6.9129370 magnetization 0.3078599
Broyden mixing:
rms(total) = 0.21281E+00 rms(broyden)= 0.21248E+00
rms(prec ) = 0.21295E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
7.0473 3.2978 3.2978 1.6777 1.6777 0.9509 0.9509 1.0785 0.8915 0.8915
0.6573 0.6573 0.7574 0.5702 0.5702 0.5727 0.5143 0.3755 0.3755 0.3942
0.1154 0.1743 0.2456 0.2456 0.2297 0.1344 0.1802 0.1802 0.0472 0.1067
0.0966 0.0276 0.0041 0.0057 0.0057 0.0108 0.0094 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.53767192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56487574
PAW double counting = 13023.28231017 -12464.96108971
entropy T*S EENTRO = 0.02511429
eigenvalues EBANDS = -779.01888600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.27742006 eV
energy without entropy = -173.30253434 energy(sigma->0) = -173.28579148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.7710606E+04 (-0.7164798E+04)
number of electron 135.9999559 magnetization 0.4007351
augmentation part -6.7345799 magnetization -9.7734774
Broyden mixing:
rms(total) = 0.78801E+01 rms(broyden)= 0.77521E+01
rms(prec ) = 0.80217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
7.0364 3.2985 3.2985 1.6761 1.6761 0.9551 0.9551 1.0845 0.8871 0.8871
0.6570 0.6570 0.7471 0.5733 0.5733 0.5813 0.5124 0.3908 0.3766 0.3766
0.1154 0.1344 0.1743 0.2448 0.2448 0.2296 0.1802 0.1802 0.0472 0.1067
0.0966 0.0276 0.0041 0.0108 0.0094 0.0057 0.0057 0.0007 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.46878874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57125134
PAW double counting = 13022.27967675 -12464.60481435
entropy T*S EENTRO = -0.00326544
eigenvalues EBANDS = -8489.01309624
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7883.88386051 eV
energy without entropy = -7883.88059507 energy(sigma->0) = -7883.88277203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.7722845E+04 (-0.1253646E+03)
number of electron 136.0000108 magnetization 0.3991191
augmentation part -6.7738344 magnetization -3.8792675
Broyden mixing:
rms(total) = 0.16481E+01 rms(broyden)= 0.11780E+01
rms(prec ) = 0.11961E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7263
7.0367 3.3052 3.3052 1.6709 1.6709 1.0877 0.9522 0.9522 0.8825 0.8825
0.6600 0.6600 0.7371 0.5854 0.5854 0.5907 0.5107 0.3896 0.3741 0.3741
0.1154 0.2465 0.2465 0.2298 0.1743 0.1344 0.1802 0.1802 0.0472 0.1067
0.0966 0.0276 0.0041 0.0108 0.0094 0.0073 0.0073 0.0057 0.0057 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.67438862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.56181910
PAW double counting = 13023.24997186 -12464.97067301
entropy T*S EENTRO = 0.01806615
eigenvalues EBANDS = -771.59789637
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.03906024 eV
energy without entropy = -161.05712639 energy(sigma->0) = -161.04508229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2454
total energy-change (2. order) :-0.2257095E+04 (-0.1957725E+04)
number of electron 135.9999500 magnetization 0.3592261
augmentation part -6.8864643 magnetization 0.3285951
Broyden mixing:
rms(total) = 0.72635E+01 rms(broyden)= 0.71602E+01
rms(prec ) = 0.74256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7091
7.0380 3.3046 3.3046 1.6751 1.6751 1.0880 0.9533 0.9533 0.8835 0.8835
0.6597 0.6597 0.7304 0.5855 0.5855 0.5926 0.5104 0.3895 0.3736 0.3736
0.1154 0.2462 0.2462 0.2297 0.1743 0.1344 0.1802 0.1802 0.0472 0.1067
0.0966 0.0276 0.0118 0.0118 0.0041 0.0057 0.0057 0.0108 0.0094 0.0035
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.01646938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.02665856
PAW double counting = 13092.85108852 -12533.77915329
entropy T*S EENTRO = 0.02176784
eigenvalues EBANDS = -3023.68239802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2418.13414403 eV
energy without entropy = -2418.15591187 energy(sigma->0) = -2418.14139998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.2255273E+04 (-0.5160269E+03)
number of electron 135.9999500 magnetization -0.2855873
augmentation part -6.8729353 magnetization -0.3122576
Broyden mixing:
rms(total) = 0.12276E+01 rms(broyden)= 0.33792E+00
rms(prec ) = 0.34137E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6966
7.0786 3.3105 3.3105 1.6729 1.6729 0.9578 0.9578 1.0504 0.8672 0.8672
0.6635 0.6635 0.7266 0.6092 0.6092 0.5992 0.5107 0.3821 0.3743 0.3743
0.1154 0.2463 0.2463 0.2301 0.1743 0.1344 0.1802 0.1802 0.0658 0.0658
0.0472 0.1067 0.0966 0.0276 0.0208 0.0208 0.0108 0.0094 0.0057 0.0057
0.0041 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.07036684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.26805700
PAW double counting = 13108.70420524 -12550.41321780
entropy T*S EENTRO = 0.02360998
eigenvalues EBANDS = -772.33515710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.86130466 eV
energy without entropy = -162.88491464 energy(sigma->0) = -162.86917465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.9209635E+01 (-0.2324166E+01)
number of electron 135.9999936 magnetization 0.0483570
augmentation part -6.9173185 magnetization 0.0532694
Broyden mixing:
rms(total) = 0.28794E+00 rms(broyden)= 0.16721E+00
rms(prec ) = 0.17039E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
7.1299 3.3097 3.3097 1.6805 1.6805 1.0415 1.0415 1.0078 0.8062 0.8062
0.7589 0.6513 0.6513 0.6100 0.6100 0.5736 0.5162 0.3846 0.3692 0.3692
0.2239 0.2239 0.1154 0.2417 0.2417 0.2285 0.1743 0.1344 0.1802 0.1802
0.0472 0.1211 0.1067 0.0966 0.0372 0.0276 0.0172 0.0041 0.0057 0.0057
0.0108 0.0094 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.17618142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.95740063
PAW double counting = 13216.22323265 -12657.95363185
entropy T*S EENTRO = 0.02548495
eigenvalues EBANDS = -777.73012211
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.07093955 eV
energy without entropy = -172.09642450 energy(sigma->0) = -172.07943454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1335201E+01 (-0.2865035E+00)
number of electron 135.9999997 magnetization 0.1393935
augmentation part -6.9142215 magnetization 0.1331396
Broyden mixing:
rms(total) = 0.20848E+00 rms(broyden)= 0.20231E+00
rms(prec ) = 0.20293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
7.1883 3.3342 3.3342 1.6838 1.6838 1.0922 1.0922 1.0622 0.7920 0.7920
0.7282 0.6361 0.6361 0.5741 0.5741 0.6261 0.6261 0.5845 0.5166 0.3745
0.3745 0.3659 0.1154 0.2690 0.2389 0.2389 0.1667 0.1667 0.1743 0.1344
0.1803 0.1803 0.0472 0.1067 0.0966 0.0365 0.0276 0.0172 0.0041 0.0057
0.0057 0.0094 0.0108 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.93964152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49436948
PAW double counting = 13174.21422449 -12615.93634880
entropy T*S EENTRO = 0.02506502
eigenvalues EBANDS = -778.77274864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.40614008 eV
energy without entropy = -173.43120510 energy(sigma->0) = -173.41449509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.1736119E+00 (-0.8330807E-02)
number of electron 135.9999988 magnetization -0.5686308
augmentation part -6.9146056 magnetization -0.5748333
Broyden mixing:
rms(total) = 0.19834E+00 rms(broyden)= 0.19806E+00
rms(prec ) = 0.19870E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6380
5.3374 2.7211 2.7211 1.1896 1.1896 1.0645 1.0645 0.9116 0.9116 0.7102
0.7102 0.5653 0.5653 0.6191 0.6191 0.5600 0.5600 0.4821 0.4442 0.4442
0.3477 0.3477 0.2124 0.2124 0.1624 0.1624 0.1084 0.1906 0.1085 0.0848
0.0481 0.0481 0.0381 0.0124 0.0124 0.0126 0.0126 0.0044 0.0005 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.40295687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57745231
PAW double counting = 13154.97950394 -12596.71541707
entropy T*S EENTRO = 0.02504705
eigenvalues EBANDS = -779.38615561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.57975201 eV
energy without entropy = -173.60479905 energy(sigma->0) = -173.58810102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.1983323E+00 (-0.1652023E-01)
number of electron 135.9999987 magnetization -0.3854283
augmentation part -6.9197265 magnetization -0.3650206
Broyden mixing:
rms(total) = 0.94474E-01 rms(broyden)= 0.94436E-01
rms(prec ) = 0.98687E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
5.8650 2.7292 2.7292 1.2747 1.2747 1.1532 1.1532 0.7180 0.7180 0.8926
0.8926 0.6192 0.6192 0.7279 0.4868 0.4868 0.5681 0.5681 0.5494 0.5494
0.4214 0.3855 0.3855 0.2392 0.2392 0.1116 0.2425 0.1377 0.1377 0.0918
0.0918 0.0361 0.0361 0.0421 0.0300 0.0187 0.0040 0.0072 0.0072 0.0034
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12501.49432412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85364274
PAW double counting = 13087.61209717 -12529.35993296
entropy T*S EENTRO = 0.02580254
eigenvalues EBANDS = -785.20576307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.77808432 eV
energy without entropy = -173.80388686 energy(sigma->0) = -173.78668517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.2130815E-01 (-0.2202615E-02)
number of electron 135.9999987 magnetization -0.2246622
augmentation part -6.9162090 magnetization -0.2140330
Broyden mixing:
rms(total) = 0.85612E-01 rms(broyden)= 0.85608E-01
rms(prec ) = 0.88555E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6877
6.2906 2.7687 2.7687 1.2927 1.2927 1.2619 1.2619 0.8088 0.8088 0.8774
0.8774 0.7788 0.7064 0.7064 0.5506 0.5506 0.5837 0.5837 0.5710 0.4568
0.4568 0.4401 0.4401 0.3287 0.1116 0.2086 0.2086 0.2016 0.1384 0.1384
0.1449 0.0853 0.0404 0.0404 0.0391 0.0210 0.0210 0.0041 0.0075 0.0075
0.0033 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12503.73206281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79895835
PAW double counting = 13081.46637328 -12523.22903179
entropy T*S EENTRO = 0.02509588
eigenvalues EBANDS = -783.02848754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.79939247 eV
energy without entropy = -173.82448835 energy(sigma->0) = -173.80775777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.1669989E-01 (-0.8732961E-03)
number of electron 135.9999988 magnetization -0.0910435
augmentation part -6.9128492 magnetization -0.0872488
Broyden mixing:
rms(total) = 0.77919E-01 rms(broyden)= 0.77918E-01
rms(prec ) = 0.80449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
6.5641 2.9215 2.9215 1.3589 1.3589 1.1778 1.1778 1.2063 1.2063 0.8284
0.8284 0.7989 0.7989 0.5561 0.5561 0.6998 0.6313 0.6313 0.5570 0.5570
0.4639 0.4639 0.4335 0.4335 0.3359 0.1116 0.2022 0.2022 0.2004 0.1391
0.1391 0.1476 0.0850 0.0407 0.0407 0.0392 0.0213 0.0213 0.0041 0.0076
0.0076 0.0032 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.65951049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75425585
PAW double counting = 13042.29811913 -12484.07201906
entropy T*S EENTRO = 0.02496037
eigenvalues EBANDS = -781.15106532
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.81609236 eV
energy without entropy = -173.84105273 energy(sigma->0) = -173.82441248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.9946496E-02 (-0.5786460E-03)
number of electron 135.9999989 magnetization -0.0418145
augmentation part -6.9114741 magnetization -0.0405407
Broyden mixing:
rms(total) = 0.73792E-01 rms(broyden)= 0.73791E-01
rms(prec ) = 0.75817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7370
6.6336 3.0495 3.0495 1.7019 1.3906 1.3906 1.1681 1.1681 0.8447 0.8447
0.9296 0.9296 0.7797 0.7797 0.7149 0.7149 0.5518 0.5518 0.5779 0.5593
0.5593 0.4516 0.4516 0.4518 0.4518 0.3264 0.1115 0.1997 0.1997 0.1774
0.1774 0.1339 0.1339 0.0829 0.0423 0.0423 0.0393 0.0214 0.0214 0.0041
0.0075 0.0075 0.0031 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.73435992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69228982
PAW double counting = 13010.18623618 -12451.96802681
entropy T*S EENTRO = 0.02488420
eigenvalues EBANDS = -779.14016154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82603886 eV
energy without entropy = -173.85092305 energy(sigma->0) = -173.83433359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2678965E-02 (-0.1985224E-03)
number of electron 135.9999988 magnetization -0.0376319
augmentation part -6.9116940 magnetization -0.0376684
Broyden mixing:
rms(total) = 0.73930E-01 rms(broyden)= 0.73930E-01
rms(prec ) = 0.75771E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5948
3.2289 2.4415 2.4415 1.3670 1.3670 1.2997 1.0367 1.0367 0.7429 0.7429
0.7977 0.7977 0.5576 0.5576 0.6479 0.6121 0.6121 0.5490 0.3909 0.3909
0.4087 0.3543 0.1153 0.2005 0.2005 0.2179 0.1671 0.1126 0.1126 0.1042
0.0391 0.0391 0.0357 0.0232 0.0232 0.0040 0.0067 0.0067 0.0001 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.96621967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65411927
PAW double counting = 13001.50461843 -12443.28803688
entropy T*S EENTRO = 0.02486692
eigenvalues EBANDS = -777.94750622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82871782 eV
energy without entropy = -173.85358474 energy(sigma->0) = -173.83700679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1136710E-02 (-0.3966013E-04)
number of electron 135.9999987 magnetization -0.0072164
augmentation part -6.9115788 magnetization -0.0076830
Broyden mixing:
rms(total) = 0.75230E-01 rms(broyden)= 0.75230E-01
rms(prec ) = 0.77004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
3.1606 3.1606 1.8285 1.3742 1.3742 1.2640 1.2640 1.0334 1.0334 0.7548
0.7548 0.9321 0.7007 0.7007 0.5586 0.5586 0.6499 0.5807 0.5265 0.4314
0.3755 0.3755 0.3464 0.1192 0.1945 0.1945 0.2128 0.1677 0.1227 0.1227
0.1077 0.0372 0.0372 0.0352 0.0237 0.0237 0.0040 0.0067 0.0067 0.0001
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.42600731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64140668
PAW double counting = 13000.00378161 -12441.78522727
entropy T*S EENTRO = 0.02485958
eigenvalues EBANDS = -777.50353332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82985453 eV
energy without entropy = -173.85471411 energy(sigma->0) = -173.83814106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.1595385E-03 (-0.6953503E-04)
number of electron 135.9999988 magnetization 0.0182250
augmentation part -6.9111027 magnetization 0.0167851
Broyden mixing:
rms(total) = 0.79091E-01 rms(broyden)= 0.79091E-01
rms(prec ) = 0.80808E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6418
3.4169 3.4169 1.8756 1.8756 1.3740 1.3740 1.1407 1.1407 0.8688 0.8688
0.8618 0.8618 0.7399 0.7399 0.5998 0.5998 0.6462 0.6034 0.5250 0.3848
0.3848 0.4354 0.4354 0.3441 0.2319 0.2319 0.2265 0.1062 0.1441 0.1071
0.1071 0.0914 0.0470 0.0470 0.0367 0.0221 0.0221 0.0040 0.0072 0.0072
0.0002 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.97880806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62559864
PAW double counting = 12989.83632463 -12431.61566555
entropy T*S EENTRO = 0.02480281
eigenvalues EBANDS = -776.96874812
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83001407 eV
energy without entropy = -173.85481688 energy(sigma->0) = -173.83828167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.5742568E-03 (-0.3799556E-04)
number of electron 135.9999988 magnetization 0.0294320
augmentation part -6.9110562 magnetization 0.0271472
Broyden mixing:
rms(total) = 0.82882E-01 rms(broyden)= 0.82882E-01
rms(prec ) = 0.84590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6541
3.4361 3.4361 1.8445 1.8445 1.5758 1.5758 1.0217 1.0217 1.1907 1.1907
0.8622 0.8622 0.5345 0.5345 0.7095 0.7095 0.6443 0.5428 0.5428 0.5611
0.4176 0.4176 0.4586 0.4586 0.3335 0.2568 0.2568 0.2325 0.0680 0.0977
0.0977 0.1257 0.0997 0.0336 0.0336 0.0350 0.0227 0.0227 0.0038 0.0056
0.0056 0.0028 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.35964786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61293698
PAW double counting = 12984.08882476 -12425.86779082
entropy T*S EENTRO = 0.02474478
eigenvalues EBANDS = -776.60031254
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82943981 eV
energy without entropy = -173.85418459 energy(sigma->0) = -173.83768807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.6364713E-03 (-0.1443252E-04)
number of electron 135.9999988 magnetization 0.0299876
augmentation part -6.9114373 magnetization 0.0273567
Broyden mixing:
rms(total) = 0.85043E-01 rms(broyden)= 0.85042E-01
rms(prec ) = 0.86744E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
3.3240 3.3240 2.1348 1.5259 1.5259 1.5198 1.5198 0.8857 0.9507 0.9507
1.0755 0.5666 0.5666 0.7635 0.7635 0.7759 0.7759 0.5578 0.5578 0.6463
0.5977 0.5296 0.3851 0.3851 0.4505 0.3494 0.1478 0.1954 0.1954 0.1951
0.1951 0.1075 0.1075 0.0950 0.0452 0.0452 0.0358 0.0225 0.0225 0.0069
0.0069 0.0040 0.0002 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.46716259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60908958
PAW double counting = 12981.14285683 -12422.92164461
entropy T*S EENTRO = 0.02471212
eigenvalues EBANDS = -776.49615437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82880334 eV
energy without entropy = -173.85351546 energy(sigma->0) = -173.83704071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1335
total energy-change (2. order) : 0.3620264E-04 (-0.1897465E-05)
number of electron 135.9999988 magnetization -0.0215256
augmentation part -6.9115120 magnetization -0.0241902
Broyden mixing:
rms(total) = 0.85203E-01 rms(broyden)= 0.85203E-01
rms(prec ) = 0.86901E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
3.6748 1.7196 1.7196 1.2558 1.0144 1.0144 1.1042 1.1042 0.9520 0.8319
0.8319 0.5387 0.5387 0.6537 0.6537 0.6152 0.6152 0.6291 0.5465 0.4265
0.4265 0.3839 0.2698 0.2698 0.1165 0.1165 0.2011 0.0832 0.0832 0.1092
0.1092 0.0927 0.0287 0.0287 0.0086 0.0086 0.0071 0.0071 0.0039 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.47016822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60902246
PAW double counting = 12980.89715020 -12422.67589343
entropy T*S EENTRO = 0.02471068
eigenvalues EBANDS = -776.49322277
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82876714 eV
energy without entropy = -173.85347782 energy(sigma->0) = -173.83700403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.7165337E-03 (-0.1042111E-03)
number of electron 135.9999988 magnetization -0.0105459
augmentation part -6.9116129 magnetization -0.0129489
Broyden mixing:
rms(total) = 0.83037E-01 rms(broyden)= 0.83037E-01
rms(prec ) = 0.84668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
3.6876 1.6940 1.6940 1.3985 1.1320 1.1320 1.0771 1.0771 0.9499 0.8223
0.8223 0.7355 0.7355 0.5649 0.5649 0.6439 0.6439 0.5897 0.4290 0.4290
0.4274 0.4171 0.4171 0.1526 0.1526 0.2395 0.2395 0.1681 0.1681 0.1169
0.0589 0.0589 0.0643 0.0643 0.0241 0.0241 0.0027 0.0000 0.0012 0.0086
0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.60607541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60781485
PAW double counting = 12984.54057927 -12426.32041838
entropy T*S EENTRO = 0.02477889
eigenvalues EBANDS = -776.35821205
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82948367 eV
energy without entropy = -173.85426256 energy(sigma->0) = -173.83774330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.3641172E-03 (-0.2664683E-04)
number of electron 135.9999988 magnetization -0.0112392
augmentation part -6.9118456 magnetization -0.0141064
Broyden mixing:
rms(total) = 0.83991E-01 rms(broyden)= 0.83991E-01
rms(prec ) = 0.85643E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5953
3.6745 1.6171 1.6171 1.2658 1.2658 1.4320 1.4320 0.9821 0.9821 0.8215
0.8215 0.8047 0.8047 0.5762 0.5762 0.6912 0.4715 0.4715 0.6429 0.6280
0.5903 0.4316 0.4036 0.4036 0.1673 0.1673 0.2367 0.2367 0.1830 0.1830
0.1076 0.0553 0.0553 0.0619 0.0619 0.0292 0.0292 0.0026 0.0085 0.0085
0.0002 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.69606138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60651652
PAW double counting = 12982.24653640 -12424.02642760
entropy T*S EENTRO = 0.02476067
eigenvalues EBANDS = -776.26908998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82911956 eV
energy without entropy = -173.85388022 energy(sigma->0) = -173.83737311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.1763968E-03 (-0.2322711E-04)
number of electron 135.9999988 magnetization -0.0150489
augmentation part -6.9123076 magnetization -0.0182251
Broyden mixing:
rms(total) = 0.83681E-01 rms(broyden)= 0.83681E-01
rms(prec ) = 0.85375E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
3.6819 2.0182 1.6240 1.6240 1.4419 1.4419 1.0215 1.0215 1.0818 1.0818
0.8205 0.8205 0.8125 0.8125 0.5736 0.5736 0.5097 0.5097 0.6647 0.6457
0.6422 0.5920 0.4439 0.4439 0.3821 0.1652 0.1652 0.2454 0.2454 0.1690
0.1328 0.1328 0.0547 0.0547 0.0638 0.0638 0.0264 0.0264 0.0023 0.0001
0.0003 0.0082 0.0082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.88803115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60104005
PAW double counting = 12985.79692658 -12427.57760884
entropy T*S EENTRO = 0.02475690
eigenvalues EBANDS = -776.08162545
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82894316 eV
energy without entropy = -173.85370006 energy(sigma->0) = -173.83719546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.1031980E-02 (-0.7627019E-05)
number of electron 135.9999988 magnetization -0.0081606
augmentation part -6.9124969 magnetization -0.0113137
Broyden mixing:
rms(total) = 0.81479E-01 rms(broyden)= 0.81479E-01
rms(prec ) = 0.83219E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
3.7821 1.9243 1.8222 1.8222 1.5503 1.5503 0.9984 0.9984 1.0452 1.0452
0.8826 0.8551 0.8551 0.7934 0.7934 0.5894 0.5894 0.5454 0.5454 0.6478
0.6478 0.6229 0.5947 0.4441 0.4441 0.1919 0.1919 0.3478 0.2540 0.2540
0.1713 0.1239 0.1239 0.0556 0.0556 0.0567 0.0567 0.0264 0.0264 0.0010
0.0010 0.0002 0.0046 0.0094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.06024400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59641778
PAW double counting = 12995.33915825 -12437.11964112
entropy T*S EENTRO = 0.02477805
eigenvalues EBANDS = -775.91528740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82997514 eV
energy without entropy = -173.85475319 energy(sigma->0) = -173.83823449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.5431111E-03 (-0.8106607E-05)
number of electron 135.9999988 magnetization -0.0557063
augmentation part -6.9126182 magnetization -0.0589761
Broyden mixing:
rms(total) = 0.79563E-01 rms(broyden)= 0.79563E-01
rms(prec ) = 0.81340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6532
3.0626 1.8694 1.5715 1.5715 1.3822 1.3822 1.1720 1.1720 0.9211 0.9211
0.9507 0.9507 0.7474 0.7474 0.6124 0.6124 0.6691 0.6691 0.6379 0.6174
0.5825 0.4562 0.4562 0.4036 0.4036 0.2869 0.2869 0.2892 0.1767 0.1767
0.1441 0.0713 0.0449 0.0449 0.0232 0.0232 0.0080 0.0080 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.26175687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59023509
PAW double counting = 13002.26252092 -12444.04295910
entropy T*S EENTRO = 0.02478421
eigenvalues EBANDS = -775.72055118
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83051825 eV
energy without entropy = -173.85530246 energy(sigma->0) = -173.83877965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) : 0.1197871E-02 (-0.4167157E-03)
number of electron 135.9999989 magnetization -0.0670141
augmentation part -6.9136924 magnetization -0.0686751
Broyden mixing:
rms(total) = 0.65627E-01 rms(broyden)= 0.65627E-01
rms(prec ) = 0.67500E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6676
3.0400 1.8541 1.7168 1.7168 1.4887 1.4887 1.1755 1.1755 0.9150 0.9150
0.9570 0.9570 0.1493 0.1493 0.0704 0.0424 0.0424 0.0265 0.0244 0.0001
0.0025 0.0054 0.0054 0.1798 0.2624 0.2624 0.6504 0.6504 0.2523 0.4107
0.4107 0.4803 0.4803 0.7804 0.7804 0.5844 0.6718 0.6718 0.6591 0.6386
0.6282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.33942428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62275744
PAW double counting = 13026.06345602 -12467.84575970
entropy T*S EENTRO = 0.02500306
eigenvalues EBANDS = -776.60751689
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82932038 eV
energy without entropy = -173.85432344 energy(sigma->0) = -173.83765473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) :-0.3080894E-02 (-0.8717275E-04)
number of electron 135.9999987 magnetization -0.0488001
augmentation part -6.9134488 magnetization -0.0505931
Broyden mixing:
rms(total) = 0.64097E-01 rms(broyden)= 0.64097E-01
rms(prec ) = 0.66011E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
3.1022 1.8236 1.8236 1.7195 1.7195 1.4734 1.4734 1.1785 1.1785 0.9162
0.9162 0.9473 0.9473 0.8174 0.6448 0.6448 0.7182 0.6654 0.6654 0.6206
0.6396 0.6440 0.5852 0.4419 0.4419 0.4133 0.4133 0.2873 0.2873 0.2595
0.1507 0.1507 0.1794 0.0676 0.0435 0.0435 0.0264 0.0264 0.0001 0.0047
0.0047 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.52218230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62030245
PAW double counting = 13025.97121882 -12467.75272465
entropy T*S EENTRO = 0.02513926
eigenvalues EBANDS = -776.43122882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83240127 eV
energy without entropy = -173.85754053 energy(sigma->0) = -173.84078103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.1026286E-03 (-0.3751676E-04)
number of electron 135.9999988 magnetization -0.0413094
augmentation part -6.9125103 magnetization -0.0437422
Broyden mixing:
rms(total) = 0.62488E-01 rms(broyden)= 0.62488E-01
rms(prec ) = 0.64504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
3.1331 2.4425 1.8542 1.7245 1.7245 1.4507 1.4507 1.1919 1.1919 0.9073
0.9073 0.9687 0.9687 0.1481 0.1481 0.0449 0.0449 0.0001 0.0027 0.0027
0.0130 0.0130 0.0357 0.0685 0.2793 0.2793 0.1795 0.8460 0.6379 0.6379
0.2588 0.4229 0.4229 0.4346 0.4346 0.7787 0.7160 0.5844 0.6604 0.6604
0.6315 0.6315 0.6393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.80139216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61555941
PAW double counting = 13022.56872379 -12464.34984370
entropy T*S EENTRO = 0.02521061
eigenvalues EBANDS = -776.15732188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83250390 eV
energy without entropy = -173.85771451 energy(sigma->0) = -173.84090744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1938
total energy-change (2. order) :-0.2863396E-03 (-0.8208348E-05)
number of electron 135.9999988 magnetization -0.0343658
augmentation part -6.9124123 magnetization -0.0367830
Broyden mixing:
rms(total) = 0.61911E-01 rms(broyden)= 0.61911E-01
rms(prec ) = 0.63993E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
3.2181 2.5253 1.8718 1.7098 1.7098 1.4159 1.4159 1.5545 0.9121 0.9121
1.1781 1.1781 0.9453 0.9453 0.2980 0.2980 0.1526 0.1526 0.0654 0.0654
0.0470 0.0262 0.0262 0.0055 0.0055 0.0020 0.0001 0.1644 0.6590 0.6590
0.2551 0.3147 0.4304 0.4304 0.7865 0.4746 0.7362 0.6695 0.6695 0.5871
0.6547 0.6234 0.6367 0.6367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.85558645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61486649
PAW double counting = 13021.74478904 -12463.52622650
entropy T*S EENTRO = 0.02521043
eigenvalues EBANDS = -776.10378914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83279024 eV
energy without entropy = -173.85800067 energy(sigma->0) = -173.84119372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.8528582E-03 (-0.7938754E-05)
number of electron 135.9999988 magnetization -0.0592436
augmentation part -6.9125986 magnetization -0.0615501
Broyden mixing:
rms(total) = 0.61205E-01 rms(broyden)= 0.61205E-01
rms(prec ) = 0.63369E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7320
2.4368 2.3471 1.9925 1.6413 1.5178 1.5178 1.2221 1.2221 1.1550 1.1550
0.7989 0.7989 1.0642 0.9547 0.1037 0.1037 0.0452 0.0452 0.0125 0.0050
0.0050 0.0018 0.0001 0.1849 0.1849 0.2867 0.4160 0.4160 0.4431 0.5739
0.5739 0.7634 0.7634 0.7175 0.7175 0.5847 0.6184 0.6184 0.6316 0.6390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.95395572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61250114
PAW double counting = 13021.48327698 -12463.26561771
entropy T*S EENTRO = 0.02519645
eigenvalues EBANDS = -776.00772082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83364310 eV
energy without entropy = -173.85883955 energy(sigma->0) = -173.84204192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.5233634E-02 (-0.4379008E-03)
number of electron 135.9999989 magnetization -0.0598390
augmentation part -6.9125890 magnetization -0.0602584
Broyden mixing:
rms(total) = 0.56910E-01 rms(broyden)= 0.56910E-01
rms(prec ) = 0.59875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7388
2.5217 2.3673 1.9321 1.7428 1.5615 1.5615 1.2929 1.2929 1.1419 1.1419
1.0530 0.7799 0.7799 0.9710 0.0928 0.0928 0.0651 0.0380 0.0070 0.0070
0.0001 0.0020 0.0082 0.1916 0.1916 0.3237 0.4200 0.4200 0.5000 0.5000
0.7548 0.7548 0.5213 0.7394 0.7204 0.6883 0.5910 0.6118 0.6286 0.6405
0.6405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.16654991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61450153
PAW double counting = 13037.44629123 -12479.23262171
entropy T*S EENTRO = 0.02526898
eigenvalues EBANDS = -775.79444265
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83887673 eV
energy without entropy = -173.86414572 energy(sigma->0) = -173.84729973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.7902938E-03 (-0.7611181E-04)
number of electron 135.9999988 magnetization -0.0509758
augmentation part -6.9125420 magnetization -0.0517175
Broyden mixing:
rms(total) = 0.52957E-01 rms(broyden)= 0.52957E-01
rms(prec ) = 0.55869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7672
2.4826 2.4826 2.0380 2.0380 1.5358 1.5358 1.5710 1.2790 1.2790 1.1501
1.1501 1.0686 0.7672 0.7672 0.9734 0.0931 0.0931 0.0701 0.0391 0.0060
0.0060 0.0092 0.0001 0.0025 0.1892 0.1892 0.3295 0.4063 0.4916 0.4916
0.4784 0.4784 0.7639 0.7639 0.7279 0.7279 0.5902 0.6465 0.6465 0.6143
0.6276 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.42244066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61051976
PAW double counting = 13036.97119287 -12478.75583439
entropy T*S EENTRO = 0.02526746
eigenvalues EBANDS = -775.54501141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.83966703 eV
energy without entropy = -173.86493449 energy(sigma->0) = -173.84808952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1057384E-02 (-0.7105032E-04)
number of electron 135.9999988 magnetization -0.0373851
augmentation part -6.9120433 magnetization -0.0380727
Broyden mixing:
rms(total) = 0.50317E-01 rms(broyden)= 0.50317E-01
rms(prec ) = 0.53268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7851
2.5753 2.5753 2.3164 1.9518 1.8109 1.5943 1.5943 1.2849 1.2849 1.1650
1.1650 1.0650 0.7623 0.7623 0.9633 0.0072 0.0072 0.0001 0.0051 0.0027
0.0320 0.0881 0.0881 0.1451 0.1451 0.1980 0.3285 0.4161 0.4161 0.5066
0.5066 0.7827 0.7547 0.7547 0.5178 0.7203 0.7203 0.6433 0.6433 0.5986
0.6274 0.6188 0.6128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.72904248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61235259
PAW double counting = 13028.40814263 -12470.19096808
entropy T*S EENTRO = 0.02522750
eigenvalues EBANDS = -775.23941026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84072441 eV
energy without entropy = -173.86595192 energy(sigma->0) = -173.84913358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1932
total energy-change (2. order) :-0.3539019E-03 (-0.1970400E-04)
number of electron 135.9999988 magnetization -0.0184190
augmentation part -6.9115877 magnetization -0.0192817
Broyden mixing:
rms(total) = 0.48584E-01 rms(broyden)= 0.48584E-01
rms(prec ) = 0.51534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7953
2.5710 2.5710 2.2918 2.0078 1.9130 1.6692 1.6692 1.2672 1.2672 1.1716
1.1716 1.0799 0.0737 0.0737 0.0325 0.0072 0.0072 0.0001 0.0053 0.0025
0.1504 0.1504 0.9587 0.9587 0.7322 0.7322 0.2874 0.3270 0.3870 0.3870
0.8179 0.8179 0.5401 0.5401 0.5298 0.7179 0.7179 0.6622 0.5935 0.6322
0.6322 0.6202 0.6246 0.6246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.82307742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61344958
PAW double counting = 13021.24617931 -12463.02985391
entropy T*S EENTRO = 0.02519694
eigenvalues EBANDS = -775.14375251
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84107831 eV
energy without entropy = -173.86627525 energy(sigma->0) = -173.84947729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2463695E-03 (-0.9723725E-05)
number of electron 135.9999988 magnetization 0.0042179
augmentation part -6.9114556 magnetization 0.0030031
Broyden mixing:
rms(total) = 0.46441E-01 rms(broyden)= 0.46441E-01
rms(prec ) = 0.49395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8170
2.4449 2.2862 2.2862 2.1727 1.9075 1.6019 1.6019 1.2011 1.2011 1.1676
0.7443 0.7443 0.0445 0.0445 0.0415 0.0106 0.0106 0.0000 0.0011 0.9845
0.9845 0.9762 0.1711 0.2716 0.2716 0.3153 0.8341 0.7509 0.7509 0.5489
0.5489 0.5763 0.6861 0.6780 0.6527 0.6527 0.6413 0.6259 0.6259 0.6220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.89995037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61443417
PAW double counting = 13014.90048268 -12456.68455273
entropy T*S EENTRO = 0.02516599
eigenvalues EBANDS = -775.06571495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84132468 eV
energy without entropy = -173.86649068 energy(sigma->0) = -173.84971335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) :-0.3637787E-03 (-0.3117169E-04)
number of electron 135.9999988 magnetization 0.0079610
augmentation part -6.9112416 magnetization 0.0061145
Broyden mixing:
rms(total) = 0.42805E-01 rms(broyden)= 0.42805E-01
rms(prec ) = 0.45876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
2.4832 2.2991 2.2991 2.1648 1.8997 1.6630 1.4277 1.2782 1.2782 0.8278
0.8278 0.0272 0.0272 0.0263 0.0035 0.0035 0.0000 0.0726 0.1700 0.1700
1.1068 1.0349 0.9911 0.9911 0.4041 0.4041 0.8497 0.5048 0.5994 0.5994
0.7357 0.7357 0.6031 0.6183 0.6183 0.6276 0.6276 0.6667 0.6667 0.6743
0.6914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.14324874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61432320
PAW double counting = 13006.78570466 -12448.56826160
entropy T*S EENTRO = 0.02512051
eigenvalues EBANDS = -774.82435894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84168846 eV
energy without entropy = -173.86680897 energy(sigma->0) = -173.85006197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.2192538E-03 (-0.6683879E-05)
number of electron 135.9999988 magnetization 0.0108297
augmentation part -6.9111154 magnetization 0.0091914
Broyden mixing:
rms(total) = 0.42235E-01 rms(broyden)= 0.42235E-01
rms(prec ) = 0.45364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.5438 2.3091 2.3091 2.1528 2.0123 1.4646 1.4646 1.5123 1.5123 1.2137
0.8630 0.8630 1.0807 1.0807 0.0268 0.0268 0.0293 0.0000 0.0037 0.0037
0.0790 0.1813 0.1813 0.9850 0.3721 0.3721 0.9020 0.4429 0.7317 0.7317
0.7290 0.7290 0.5654 0.6852 0.6852 0.6420 0.6420 0.6509 0.6159 0.6274
0.6274 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.15861782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61566378
PAW double counting = 13000.82184779 -12442.60352955
entropy T*S EENTRO = 0.02511410
eigenvalues EBANDS = -774.80873732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84190772 eV
energy without entropy = -173.86702182 energy(sigma->0) = -173.85027908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) :-0.1533208E-03 (-0.9965850E-05)
number of electron 135.9999988 magnetization 0.0137696
augmentation part -6.9112134 magnetization 0.0122170
Broyden mixing:
rms(total) = 0.40611E-01 rms(broyden)= 0.40611E-01
rms(prec ) = 0.43886E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8706
2.9075 2.4770 2.3036 2.3036 2.1590 1.6430 1.4492 1.4492 1.4782 1.3866
1.3866 0.8293 0.8293 1.1048 0.0276 0.0276 0.0033 0.0033 0.0000 0.0389
0.0615 0.1747 0.1747 0.9842 0.3750 0.3750 0.9090 0.5142 0.5142 0.7899
0.7899 0.7497 0.7497 0.7176 0.5972 0.6762 0.6762 0.6452 0.6452 0.6271
0.6271 0.6253 0.6311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.25835712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61556706
PAW double counting = 12989.71346262 -12431.49395411
entropy T*S EENTRO = 0.02511228
eigenvalues EBANDS = -774.71043650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84206104 eV
energy without entropy = -173.86717332 energy(sigma->0) = -173.85043180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.3030353E-04 (-0.4116041E-05)
number of electron 135.9999988 magnetization 0.0132607
augmentation part -6.9112302 magnetization 0.0117496
Broyden mixing:
rms(total) = 0.39290E-01 rms(broyden)= 0.39290E-01
rms(prec ) = 0.42665E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
3.0261 2.5448 2.3047 2.3047 2.1690 1.6559 1.6559 1.6022 1.3820 1.3820
1.4064 0.8269 0.8269 0.0285 0.0285 0.0000 0.0031 0.0031 0.0502 0.0502
0.1765 0.1765 0.3520 0.3520 1.0471 1.0471 0.9857 0.5318 0.5318 0.8200
0.8200 0.7519 0.7519 0.6791 0.6791 0.6850 0.6655 0.6655 0.6010 0.6266
0.6266 0.6194 0.6236 0.6302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.35154429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61452525
PAW double counting = 12980.61601598 -12422.39662988
entropy T*S EENTRO = 0.02510854
eigenvalues EBANDS = -774.61813469
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84203073 eV
energy without entropy = -173.86713928 energy(sigma->0) = -173.85040025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) : 0.7415970E-04 (-0.2073501E-05)
number of electron 135.9999988 magnetization 0.0063048
augmentation part -6.9111564 magnetization 0.0049630
Broyden mixing:
rms(total) = 0.38630E-01 rms(broyden)= 0.38630E-01
rms(prec ) = 0.42053E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
2.5336 2.1850 2.1850 2.1736 1.7666 1.7666 1.6940 1.5407 1.5407 0.0122
0.0122 0.0071 0.0071 0.0003 0.2678 0.2678 1.1981 1.1981 1.1440 0.5015
0.5015 0.8915 0.8915 0.8866 0.8232 0.7597 0.7597 0.6644 0.6644 0.7034
0.7034 0.6944 0.6657 0.6657 0.6233 0.6233 0.6331 0.6331 0.6258 0.6275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.37787098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61414000
PAW double counting = 12974.34438914 -12416.12562753
entropy T*S EENTRO = 0.02511044
eigenvalues EBANDS = -774.59149649
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84195657 eV
energy without entropy = -173.86706702 energy(sigma->0) = -173.85032672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1635
total energy-change (2. order) :-0.9689983E-04 (-0.3183884E-05)
number of electron 135.9999988 magnetization 0.0078405
augmentation part -6.9112666 magnetization 0.0064904
Broyden mixing:
rms(total) = 0.39312E-01 rms(broyden)= 0.39312E-01
rms(prec ) = 0.42692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9035
2.5863 2.2173 2.2173 2.1731 2.0503 1.8019 1.6317 1.4926 1.4926 0.0138
0.0138 0.0066 0.0066 0.0001 1.2551 1.2551 0.2795 0.2795 1.1105 0.4824
0.4824 0.9401 0.8831 0.8831 0.8127 0.7724 0.7724 0.6513 0.6513 0.7067
0.7067 0.6707 0.6707 0.6669 0.6669 0.6161 0.6161 0.6187 0.6343 0.6273
0.6273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.27149671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61647793
PAW double counting = 12980.51716827 -12422.29826575
entropy T*S EENTRO = 0.02510265
eigenvalues EBANDS = -774.69576286
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84205347 eV
energy without entropy = -173.86715613 energy(sigma->0) = -173.85042103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.7031485E-04 (-0.2167478E-05)
number of electron 135.9999988 magnetization 0.0077614
augmentation part -6.9112514 magnetization 0.0065253
Broyden mixing:
rms(total) = 0.38576E-01 rms(broyden)= 0.38576E-01
rms(prec ) = 0.42005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9149
2.6355 2.2668 2.2668 2.1704 2.0470 1.8697 1.6205 1.6205 1.5608 1.2771
1.2771 0.0139 0.0139 0.0061 0.0061 0.0003 0.2960 0.2960 1.1299 1.1066
0.9351 0.9351 0.4721 0.4721 0.8083 0.7743 0.7743 0.6778 0.6778 0.7212
0.7212 0.6109 0.6109 0.6715 0.6715 0.6404 0.6404 0.6378 0.6187 0.6228
0.6228 0.6299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.34484074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61468369
PAW double counting = 12975.62126786 -12417.40276459
entropy T*S EENTRO = 0.02510640
eigenvalues EBANDS = -774.62374725
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84198316 eV
energy without entropy = -173.86708956 energy(sigma->0) = -173.85035196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) : 0.3008610E-03 (-0.6166393E-05)
number of electron 135.9999988 magnetization 0.0088125
augmentation part -6.9110278 magnetization 0.0078380
Broyden mixing:
rms(total) = 0.37347E-01 rms(broyden)= 0.37347E-01
rms(prec ) = 0.40857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.9495 2.4399 2.1807 2.0973 2.0973 1.8277 1.8277 1.8725 1.4486 1.4486
1.4458 1.2939 0.0146 0.0146 0.0001 0.0065 0.0065 1.1193 0.3468 0.3468
0.9355 0.9355 0.8191 0.8191 0.4811 0.4811 0.8111 0.8111 0.7471 0.7051
0.7051 0.6494 0.6494 0.6861 0.6704 0.6125 0.6125 0.6469 0.6469 0.6237
0.6237 0.6284 0.6376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.40473409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61417965
PAW double counting = 12964.15798197 -12405.94007091
entropy T*S EENTRO = 0.02511912
eigenvalues EBANDS = -774.56347759
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84168230 eV
energy without entropy = -173.86680142 energy(sigma->0) = -173.85005534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) : 0.6317970E-03 (-0.9612817E-05)
number of electron 135.9999988 magnetization 0.0165158
augmentation part -6.9105895 magnetization 0.0158458
Broyden mixing:
rms(total) = 0.36188E-01 rms(broyden)= 0.36188E-01
rms(prec ) = 0.39792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
3.0969 2.6758 2.0598 2.0598 2.2037 2.1079 2.1079 1.8767 1.5288 1.3871
1.3871 1.3201 0.0158 0.0158 0.0001 0.0061 0.0061 0.7227 0.7227 0.2356
1.0854 0.9891 0.9891 0.9041 0.5067 0.5067 0.7447 0.7447 0.7797 0.7797
0.7884 0.6667 0.6667 0.6945 0.6875 0.6738 0.6179 0.6179 0.6229 0.6229
0.6373 0.6373 0.6409 0.6329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.39351537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61637334
PAW double counting = 12947.23100129 -12389.01398408
entropy T*S EENTRO = 0.02514152
eigenvalues EBANDS = -774.57099938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84105050 eV
energy without entropy = -173.86619202 energy(sigma->0) = -173.84943101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) : 0.9505123E-03 (-0.5513434E-05)
number of electron 135.9999988 magnetization 0.0986596
augmentation part -6.9103167 magnetization 0.0982493
Broyden mixing:
rms(total) = 0.35130E-01 rms(broyden)= 0.35130E-01
rms(prec ) = 0.38832E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
2.7264 2.2751 2.1134 2.1134 2.1314 2.1314 1.6832 1.6832 0.0038 0.0003
0.1305 1.4088 1.3368 1.3368 0.3357 0.3357 1.1010 1.0405 1.0405 0.9169
0.8668 0.7181 0.7181 0.7450 0.7450 0.7647 0.5638 0.6816 0.6816 0.6774
0.6651 0.6224 0.6224 0.6278 0.6278 0.6370 0.6370 0.6257 0.6257 0.6332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.40164088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61794563
PAW double counting = 12926.79448581 -12368.57902504
entropy T*S EENTRO = 0.02516676
eigenvalues EBANDS = -774.55881987
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84009999 eV
energy without entropy = -173.86526675 energy(sigma->0) = -173.84848891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.1473383E-01 (-0.3462577E-03)
number of electron 135.9999990 magnetization 0.1182169
augmentation part -6.9100673 magnetization 0.1163345
Broyden mixing:
rms(total) = 0.30053E-01 rms(broyden)= 0.30053E-01
rms(prec ) = 0.32705E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9863
2.7900 2.3228 2.1389 2.0980 2.0980 2.0272 2.0272 1.6178 0.0003 0.0038
0.1302 1.4335 1.2903 1.2903 1.2071 0.3084 1.0661 1.0184 0.3789 0.9140
0.8807 0.7961 0.7193 0.7193 0.7610 0.7397 0.7397 0.5615 0.6859 0.6749
0.6749 0.6666 0.6166 0.6166 0.6380 0.6380 0.6379 0.6301 0.6301 0.6250
0.6262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12512.31796771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60103559
PAW double counting = 12902.55379228 -12344.33948221
entropy T*S EENTRO = 0.02521073
eigenvalues EBANDS = -774.67303018
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.85483382 eV
energy without entropy = -173.88004455 energy(sigma->0) = -173.86323739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) :-0.3170469E-01 (-0.1893049E-03)
number of electron 135.9999989 magnetization 0.1118586
augmentation part -6.9104269 magnetization 0.1086746
Broyden mixing:
rms(total) = 0.30350E-01 rms(broyden)= 0.30349E-01
rms(prec ) = 0.32484E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0025
2.7845 2.3433 2.3433 2.1361 2.1361 2.0248 2.0248 1.7639 0.0003 0.0036
0.1301 1.3921 1.3921 1.3699 1.2142 1.2142 0.3142 1.0680 0.4016 0.9746
0.9147 0.8798 0.7932 0.5989 0.5989 0.6979 0.6979 0.7253 0.7253 0.7445
0.6841 0.6688 0.6688 0.6690 0.6037 0.6380 0.6332 0.6332 0.6235 0.6235
0.6256 0.6256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.81519089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59892974
PAW double counting = 12917.41193830 -12359.19251261
entropy T*S EENTRO = 0.02524204
eigenvalues EBANDS = -775.21476446
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.88653851 eV
energy without entropy = -173.91178055 energy(sigma->0) = -173.89495252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) :-0.2681091E+01 (-0.5628184E+00)
number of electron 135.9999992 magnetization 0.1119904
augmentation part -6.9113048 magnetization 0.1087637
Broyden mixing:
rms(total) = 0.27160E+00 rms(broyden)= 0.27084E+00
rms(prec ) = 0.27668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9840
2.7861 2.3603 2.3603 2.1514 2.1514 2.0258 2.0258 1.8153 0.0030 0.0010
0.0090 0.1362 1.5274 1.3498 1.3255 1.3255 0.3129 1.1062 1.1062 0.4116
0.9646 0.9025 0.9025 0.5955 0.5955 0.7738 0.7323 0.7323 0.7442 0.6827
0.6827 0.6855 0.6039 0.6683 0.6683 0.6682 0.6544 0.6168 0.6331 0.6331
0.6231 0.6297 0.6261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.00512717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59982753
PAW double counting = 12925.48862348 -12367.27405530
entropy T*S EENTRO = 0.02529554
eigenvalues EBANDS = -778.70021780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.56762993 eV
energy without entropy = -176.59292547 energy(sigma->0) = -176.57606177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) :-0.8310225E+05 (-0.2741925E+03)
number of electron 137.2751830 magnetization 0.1146602
augmentation part -7.0309284 magnetization 3.6096986
Broyden mixing:
rms(total) = 0.97433E+01 rms(broyden)= 0.94037E+01
rms(prec ) = 0.98318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9643
2.7847 2.3578 2.3578 2.1497 2.1497 2.0440 2.0440 1.8372 0.0092 0.0054
0.0004 0.0001 1.5279 0.1347 1.4452 1.3132 1.3132 0.3160 1.0721 1.0721
1.0249 0.4155 0.9032 0.9032 0.7274 0.7274 0.7749 0.5990 0.5990 0.6914
0.6914 0.7243 0.6850 0.6722 0.6722 0.6047 0.6591 0.6591 0.6171 0.6338
0.6338 0.6230 0.6286 0.6266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.00232007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.58697471
PAW double counting = 12925.58529079 -12367.37266718
entropy T*S EENTRO = -0.01645840
eigenvalues EBANDS = -83880.92233256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83278.81778327 eV
energy without entropy = -83278.80132486 energy(sigma->0) = -83278.81229713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.8296205E+05 (-0.7225414E+03)
number of electron 136.5551742 magnetization -0.0607752
augmentation part -6.9873957 magnetization 0.4135827
Broyden mixing:
rms(total) = 0.21515E+01 rms(broyden)= 0.66093E+00
rms(prec ) = 0.66707E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9785
2.3646 2.2792 2.2792 2.1257 1.9184 1.9184 1.6864 1.6864 0.0074 0.0016
0.0001 1.4186 1.4186 1.3614 0.1536 1.2291 1.0523 1.0523 0.9120 0.8529
0.7990 0.7990 0.7473 0.7473 0.5490 0.6982 0.6982 0.6943 0.6765 0.6602
0.6602 0.6622 0.6541 0.6392 0.6169 0.6180 0.6180 0.6246 0.6312 0.6298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.95615854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.25186481
PAW double counting = 12933.49304460 -12375.27428530
entropy T*S EENTRO = 0.01272636
eigenvalues EBANDS = -929.28919410
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -316.76805293 eV
energy without entropy = -316.78077928 energy(sigma->0) = -316.77229505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.3077854E+03 (-0.6831620E+01)
number of electron 137.8671139 magnetization -0.0799338
augmentation part -7.1016435 magnetization 2.6381212
Broyden mixing:
rms(total) = 0.78915E+00 rms(broyden)= 0.67509E+00
rms(prec ) = 0.70306E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9561
2.3732 2.2766 2.2766 2.1298 1.9277 1.9277 1.6807 1.6807 1.4065 1.3980
1.3980 0.0156 0.0163 0.0061 0.0001 0.1570 1.2290 1.0568 1.0568 0.9130
0.8531 0.7993 0.7993 0.5517 0.7440 0.7440 0.6995 0.6995 0.6919 0.6764
0.6587 0.6587 0.6631 0.6542 0.6404 0.6176 0.6176 0.6173 0.6240 0.6313
0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.44355689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.82755002
PAW double counting = 13114.32992981 -12556.10323074
entropy T*S EENTRO = -0.00694077
eigenvalues EBANDS = -1228.99981506
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -624.55348481 eV
energy without entropy = -624.54654404 energy(sigma->0) = -624.55117122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.9056683E+02 (-0.4496944E+01)
number of electron 136.5102722 magnetization -0.0975408
augmentation part -7.0276007 magnetization 1.9957791
Broyden mixing:
rms(total) = 0.56149E+00 rms(broyden)= 0.55395E+00
rms(prec ) = 0.57008E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
2.3720 2.2786 2.2786 2.1323 1.9303 1.9303 1.6827 1.6827 1.4210 1.3922
1.3922 0.0157 0.0125 0.0125 0.0001 0.0052 0.1583 1.2299 1.0549 1.0549
0.9137 0.8504 0.8006 0.8006 0.5548 0.7544 0.7007 0.7007 0.7280 0.6951
0.6795 0.6574 0.6574 0.6633 0.6542 0.6397 0.6171 0.6180 0.6180 0.6240
0.6307 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.39266854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.77644521
PAW double counting = 13140.73001682 -12582.50761531
entropy T*S EENTRO = -0.01438901
eigenvalues EBANDS = -1319.65688900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -715.12031139 eV
energy without entropy = -715.10592238 energy(sigma->0) = -715.11551505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.3324119E+04 (-0.1780915E+02)
number of electron 136.0270645 magnetization -0.0831608
augmentation part -6.9703260 magnetization 2.1592705
Broyden mixing:
rms(total) = 0.49707E+01 rms(broyden)= 0.49707E+01
rms(prec ) = 0.49728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9122
2.3661 2.2777 2.2777 2.1346 1.9310 1.9310 1.6786 1.6786 1.4036 1.4036
1.4035 0.0162 0.0147 0.0147 0.0053 0.0006 0.0006 0.1511 1.2294 1.0589
1.0589 0.9150 0.8530 0.7986 0.7986 0.5584 0.7511 0.6993 0.6993 0.7340
0.6944 0.6806 0.6555 0.6555 0.6626 0.6541 0.6158 0.6186 0.6186 0.6241
0.6388 0.6319 0.6319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.26777179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85962593
PAW double counting = 13152.51024360 -12594.28336303
entropy T*S EENTRO = -0.02118810
eigenvalues EBANDS = -4641.81552691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4039.23955330 eV
energy without entropy = -4039.21836520 energy(sigma->0) = -4039.23249060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.3098237E+04 (-0.3252024E+02)
number of electron 135.9910427 magnetization -0.0683903
augmentation part -7.0813642 magnetization 2.0566151
Broyden mixing:
rms(total) = 0.91567E+00 rms(broyden)= 0.91560E+00
rms(prec ) = 0.93018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8926
2.3571 2.2860 2.2860 2.1347 1.9322 1.9322 1.6843 1.6843 1.4333 1.3917
1.3917 1.2312 0.1516 0.0208 0.0173 0.0173 0.0095 0.0004 0.0062 0.0031
1.0587 1.0587 0.9150 0.8519 0.7982 0.7982 0.5584 0.7424 0.7424 0.6992
0.6992 0.6946 0.6808 0.6551 0.6551 0.6628 0.6541 0.6398 0.6319 0.6319
0.6145 0.6230 0.6193 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.66674011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.53587314
PAW double counting = 13118.80007009 -12560.57341725
entropy T*S EENTRO = -0.02045201
eigenvalues EBANDS = -1542.50359822
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -941.00233178 eV
energy without entropy = -940.98187977 energy(sigma->0) = -940.99551444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.6902161E+04 (-0.9587837E+03)
number of electron 135.8218706 magnetization -0.0963293
augmentation part -7.2381938 magnetization 1.6747121
Broyden mixing:
rms(total) = 0.63871E+01 rms(broyden)= 0.63871E+01
rms(prec ) = 0.63897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
2.3896 2.1697 2.1119 1.9789 1.7386 1.6391 1.6391 1.3850 1.3850 1.2591
1.1517 1.1517 0.1629 0.0203 0.0203 0.0159 0.0125 0.0125 0.0000 0.0066
0.0066 0.9807 0.7907 0.7705 0.7311 0.7311 0.7247 0.7247 0.5897 0.6943
0.6855 0.6102 0.6581 0.6491 0.6491 0.6184 0.6377 0.6377 0.6330 0.6330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.58135200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.58949112
PAW double counting = 13130.15612353 -12571.92271319
entropy T*S EENTRO = -0.01423712
eigenvalues EBANDS = -8444.70892052
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7843.16291155 eV
energy without entropy = -7843.14867443 energy(sigma->0) = -7843.15816585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.7258496E+04 (-0.4611954E+02)
number of electron 136.5145914 magnetization -0.0958370
augmentation part -7.3780248 magnetization 1.2011564
Broyden mixing:
rms(total) = 0.19510E+01 rms(broyden)= 0.19509E+01
rms(prec ) = 0.19605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8157
2.3898 2.1696 2.1120 1.9791 1.7391 1.6392 1.6392 1.3850 1.3850 1.2634
1.1509 1.1509 0.1628 0.0230 0.0230 0.0187 0.0187 0.0200 0.0001 0.0078
0.0057 0.0057 0.9827 0.7907 0.7699 0.7318 0.7318 0.7244 0.7244 0.6979
0.5916 0.6818 0.6581 0.6488 0.6488 0.6121 0.6176 0.6367 0.6367 0.6337
0.6337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.28845553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82284027
PAW double counting = 13116.17454400 -12557.94091849
entropy T*S EENTRO = -0.00368128
eigenvalues EBANDS = -1186.28371554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -584.66738826 eV
energy without entropy = -584.66370697 energy(sigma->0) = -584.66616116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.5966376E+04 (-0.6660959E+03)
number of electron 134.9918437 magnetization -0.0953663
augmentation part -7.3443115 magnetization -0.2045363
Broyden mixing:
rms(total) = 0.17383E+02 rms(broyden)= 0.17383E+02
rms(prec ) = 0.17384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7966
2.3896 2.1620 2.1140 1.9874 1.7458 1.6399 1.6399 1.3852 1.3852 1.2633
1.1540 1.1540 0.9842 0.1606 0.0199 0.0199 0.0211 0.0211 0.0184 0.0078
0.0048 0.0048 0.0000 0.0027 0.7934 0.7708 0.7286 0.7286 0.7242 0.7242
0.7007 0.5942 0.6759 0.6109 0.6582 0.6505 0.6505 0.6190 0.6369 0.6369
0.6343 0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.44351973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88414298
PAW double counting = 13115.38006345 -12557.14700719
entropy T*S EENTRO = -0.00869016
eigenvalues EBANDS = -7153.43786866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6551.04348641 eV
energy without entropy = -6551.03479625 energy(sigma->0) = -6551.04058969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1368743E+05 (-0.5474992E+02)
number of electron 136.0028377 magnetization -0.0954507
augmentation part -7.3818558 magnetization 0.3654840
Broyden mixing:
rms(total) = 0.11431E+02 rms(broyden)= 0.11431E+02
rms(prec ) = 0.11433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7785
2.3893 2.1615 2.1169 1.9907 1.7539 1.6407 1.6407 1.3852 1.3852 1.2635
1.1547 1.1547 0.9843 0.1579 0.0232 0.0232 0.0186 0.0178 0.0178 0.0041
0.0041 0.0000 0.0078 0.0053 0.0053 0.7970 0.7720 0.7310 0.7310 0.7215
0.7215 0.5825 0.7012 0.6749 0.6508 0.6508 0.6585 0.6140 0.6192 0.6372
0.6372 0.6337 0.6349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.40666011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.85205010
PAW double counting = 13100.64843290 -12542.41336473
entropy T*S EENTRO = 0.01857234
eigenvalues EBANDS = -20838.96162419
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20238.46901503 eV
energy without entropy = -20238.48758737 energy(sigma->0) = -20238.47520581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1935
total energy-change (2. order) : 0.1959971E+05 (-0.1905457E+02)
number of electron 135.1252653 magnetization -0.1242160
augmentation part -7.5555904 magnetization -0.4074219
Broyden mixing:
rms(total) = 0.43109E+01 rms(broyden)= 0.43108E+01
rms(prec ) = 0.43172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
2.3890 2.1625 2.1168 1.9915 1.7521 1.6387 1.6387 1.3864 1.3864 1.2724
1.1579 1.1579 0.9854 0.1565 0.0231 0.0231 0.0199 0.0199 0.0185 0.0079
0.0051 0.0051 0.0034 0.0034 0.0003 0.0000 0.7985 0.7716 0.7309 0.7309
0.7213 0.7213 0.5857 0.7020 0.6749 0.6509 0.6509 0.6585 0.6163 0.6163
0.6368 0.6368 0.6337 0.6351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.38876237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59180400
PAW double counting = 13099.94139567 -12541.70661826
entropy T*S EENTRO = 0.01152270
eigenvalues EBANDS = -1240.52354531
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -638.76013272 eV
energy without entropy = -638.77165541 energy(sigma->0) = -638.76397362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.1017516E+07 (-0.7826812E+06)
number of electron 133.8102499 magnetization -0.0687583
augmentation part -7.0099610 magnetization -0.5604361
Broyden mixing:
rms(total) = 0.11860E+02 rms(broyden)= 0.11860E+02
rms(prec ) = 0.11902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7303
2.3436 2.1309 1.9888 1.7956 1.5718 1.5718 1.4459 1.3743 1.2155 1.1291
1.1095 1.0376 0.8657 0.8657 0.7423 0.7423 0.7099 0.6703 0.6703 0.6670
0.6320 0.6320 0.6182 0.6419 0.6419 0.6240 0.6298 0.0254 0.0254 0.0233
0.0233 0.0136 0.0070 0.0070 0.0063 0.0053 0.0053 0.0012 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.17607758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.72423073
PAW double counting = 13104.58844963 -12546.35039288
entropy T*S EENTRO = -0.01823889
eigenvalues EBANDS = -1018756.16754676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1018154.35035835 eV
energy without entropy = -1018154.33211947 energy(sigma->0) = -1018154.34427872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2115
total energy-change (2. order) : 0.1015354E+07 (-0.1446623E+03)
number of electron 133.1007806 magnetization -0.0085767
augmentation part -7.4402184 magnetization -3.7369300
Broyden mixing:
rms(total) = 0.25819E+01 rms(broyden)= 0.25818E+01
rms(prec ) = 0.26111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7136
2.3457 2.1314 1.9882 1.7959 1.5708 1.5708 1.4478 1.3801 1.2188 1.1267
1.1118 1.0407 0.8661 0.8661 0.7420 0.7420 0.7103 0.6678 0.6678 0.6639
0.6318 0.6318 0.6181 0.6415 0.6415 0.6242 0.6300 0.0322 0.0322 0.0225
0.0225 0.0178 0.0178 0.0125 0.0075 0.0053 0.0053 0.0000 0.0016 0.0016
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12511.53990702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.30771711
PAW double counting = 13061.69858152 -12503.46606134
entropy T*S EENTRO = -0.02885873
eigenvalues EBANDS = -3399.22050639
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2800.36679022 eV
energy without entropy = -2800.33793149 energy(sigma->0) = -2800.35717064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.1053213E+05 (-0.3316776E+03)
number of electron 131.6431128 magnetization -0.0205151
augmentation part -7.3008485 magnetization -3.9621449
Broyden mixing:
rms(total) = 0.19585E+02 rms(broyden)= 0.19585E+02
rms(prec ) = 0.19592E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.3458 2.1326 1.9869 1.7962 1.5733 1.5733 1.4489 1.3782 1.2135 1.1399
1.1088 1.0411 0.8659 0.8659 0.7431 0.7431 0.7095 0.6648 0.6648 0.6685
0.6327 0.6327 0.6182 0.6415 0.6415 0.6243 0.6298 0.0305 0.0305 0.0231
0.0231 0.0175 0.0175 0.0175 0.0109 0.0069 0.0055 0.0055 0.0044 0.0015
0.0015 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.88667672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.25616759
PAW double counting = 13057.81846798 -12499.57817646
entropy T*S EENTRO = 0.01442703
eigenvalues EBANDS = -13934.10707524
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13332.49752215 eV
energy without entropy = -13332.51194917 energy(sigma->0) = -13332.50233115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.4724269E+05 (-0.8995316E+02)
number of electron 132.8584558 magnetization -0.0209792
augmentation part -7.3754744 magnetization -3.4192879
Broyden mixing:
rms(total) = 0.36217E+02 rms(broyden)= 0.36217E+02
rms(prec ) = 0.36218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6812
2.3465 2.1325 1.9868 1.7972 1.5733 1.5733 1.4560 1.3739 1.2137 1.1397
1.1104 1.0412 0.8666 0.8666 0.7436 0.7436 0.7087 0.6655 0.6655 0.6662
0.6325 0.6325 0.6415 0.6415 0.6184 0.6239 0.6299 0.0310 0.0310 0.0239
0.0239 0.0164 0.0164 0.0196 0.0099 0.0072 0.0055 0.0055 0.0045 0.0021
0.0015 0.0015 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.38317162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.00327434
PAW double counting = 13043.00245759 -12484.76058772
entropy T*S EENTRO = -0.00405944
eigenvalues EBANDS = -61175.54040691
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60575.19136359 eV
energy without entropy = -60575.18730415 energy(sigma->0) = -60575.19001044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) : 0.5930420E+05 (-0.6788887E+02)
number of electron 133.4455316 magnetization 0.1225460
augmentation part -7.4804489 magnetization -3.0311972
Broyden mixing:
rms(total) = 0.30591E+01 rms(broyden)= 0.30590E+01
rms(prec ) = 0.30726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.3460 2.1327 1.9884 1.7958 1.5691 1.5691 1.4695 1.3538 1.2196 1.1395
1.1031 1.0473 0.8731 0.8731 0.7420 0.7420 0.7092 0.6682 0.6682 0.6591
0.6323 0.6323 0.6177 0.6416 0.6416 0.6240 0.6297 0.0355 0.0355 0.0275
0.0275 0.0269 0.0269 0.0244 0.0117 0.0105 0.0050 0.0050 0.0053 0.0030
0.0018 0.0018 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.39549030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.55996538
PAW double counting = 13043.96406870 -12485.72228447
entropy T*S EENTRO = -0.02697442
eigenvalues EBANDS = -1872.74813533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1270.99110235 eV
energy without entropy = -1270.96412793 energy(sigma->0) = -1270.98211088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3045738E+05 (-0.3929997E+02)
number of electron 132.9737208 magnetization 0.0288767
augmentation part -7.4226307 magnetization -3.0364934
Broyden mixing:
rms(total) = 0.19625E+02 rms(broyden)= 0.19625E+02
rms(prec ) = 0.19628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6008
2.3229 2.0756 1.7573 1.6917 1.5097 1.3521 1.3173 1.2319 1.1096 1.1096
0.8929 0.7539 0.7138 0.7138 0.7130 0.6559 0.6508 0.6408 0.6408 0.6254
0.6314 0.6314 0.0398 0.0403 0.0403 0.0280 0.0280 0.0263 0.0263 0.0201
0.0107 0.0090 0.0054 0.0049 0.0049 0.0025 0.0025 0.0019 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.82222708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.94406050
PAW double counting = 13077.67249430 -12519.43367411
entropy T*S EENTRO = -0.01135176
eigenvalues EBANDS = -32332.32786617
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31728.36900645 eV
energy without entropy = -31728.35765470 energy(sigma->0) = -31728.36522253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.3287952E+06 (-0.3399942E+06)
number of electron 134.7456938 magnetization 0.0763429
augmentation part -7.5453194 magnetization -0.5709887
Broyden mixing:
rms(total) = 0.24934E+02 rms(broyden)= 0.24934E+02
rms(prec ) = 0.24945E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5873
2.3262 2.0747 1.7713 1.6895 1.5087 1.3507 1.3137 1.2354 1.1147 1.1147
0.8933 0.7535 0.7130 0.7130 0.7119 0.6556 0.6508 0.6417 0.6417 0.6309
0.6309 0.6253 0.0392 0.0406 0.0406 0.0298 0.0298 0.0296 0.0284 0.0284
0.0113 0.0084 0.0084 0.0053 0.0053 0.0050 0.0025 0.0019 0.0019 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12504.19041993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.55659325
PAW double counting = 13106.81609613 -12548.57486672
entropy T*S EENTRO = 0.03130557
eigenvalues EBANDS = -361128.54494712
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360523.52174647 eV
energy without entropy = -360523.55305203 energy(sigma->0) = -360523.53218165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.1080102E+07 (-0.1441576E+07)
number of electron 134.4340652 magnetization -0.0629615
augmentation part -7.6347723 magnetization -1.1818575
Broyden mixing:
rms(total) = 0.73098E+01 rms(broyden)= 0.73098E+01
rms(prec ) = 0.73525E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
2.3262 2.0809 1.7756 1.6898 1.4976 1.3460 1.3350 1.2477 1.1167 1.1167
0.8934 0.7521 0.7153 0.7153 0.7119 0.6256 0.6311 0.6311 0.6415 0.6415
0.6499 0.6551 0.0463 0.0463 0.0363 0.0363 0.0364 0.0309 0.0309 0.0229
0.0114 0.0106 0.0058 0.0058 0.0072 0.0072 0.0039 0.0039 0.0013 0.0013
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12503.49738613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.43379974
PAW double counting = 13059.59684304 -12501.35737459
entropy T*S EENTRO = 0.01022325
eigenvalues EBANDS = -1441232.92777423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1440625.11158954 eV
energy without entropy = -1440625.12181279 energy(sigma->0) = -1440625.11499729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.5090854E+06 (-0.9071840E+06)
number of electron 133.0462227 magnetization -0.0583685
augmentation part -7.3004794 magnetization -2.5706244
Broyden mixing:
rms(total) = 0.15404E+02 rms(broyden)= 0.15403E+02
rms(prec ) = 0.15420E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5619
2.3287 2.0817 1.7761 1.6921 1.4912 1.3510 1.3365 1.2472 1.1165 1.1165
0.8935 0.7560 0.7105 0.7105 0.7122 0.6288 0.6288 0.6273 0.6430 0.6430
0.6504 0.6563 0.0498 0.0498 0.0360 0.0353 0.0353 0.0304 0.0304 0.0155
0.0155 0.0113 0.0115 0.0115 0.0092 0.0048 0.0044 0.0044 0.0023 0.0023
0.0024 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12501.93959962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.79624139
PAW double counting = 13081.14235434 -12522.87374693
entropy T*S EENTRO = 0.00850594
eigenvalues EBANDS = -932148.70530747
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -931539.66635627 eV
energy without entropy = -931539.67486220 energy(sigma->0) = -931539.66919158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1923
total energy-change (2. order) : 0.9251384E+06 (-0.9408075E+02)
number of electron 131.9985317 magnetization -0.0491723
augmentation part -7.5480420 magnetization -3.8080251
Broyden mixing:
rms(total) = 0.13166E+02 rms(broyden)= 0.13166E+02
rms(prec ) = 0.13178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5495
2.3286 2.0836 1.7770 1.6916 1.4932 1.3495 1.3365 1.2476 1.1194 1.1194
0.8936 0.7567 0.7107 0.7107 0.7125 0.6288 0.6288 0.6273 0.6429 0.6429
0.6504 0.6563 0.0509 0.0509 0.0360 0.0352 0.0352 0.0304 0.0304 0.0172
0.0172 0.0113 0.0111 0.0111 0.0096 0.0054 0.0045 0.0045 0.0025 0.0025
0.0011 0.0018 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12501.92832497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.48172486
PAW double counting = 13091.86975651 -12533.60188975
entropy T*S EENTRO = 0.00122147
eigenvalues EBANDS = -7008.65622571
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6401.29950846 eV
energy without entropy = -6401.30072993 energy(sigma->0) = -6401.29991562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.8781755E+06 (-0.7061676E+06)
number of electron 134.4202235 magnetization 0.1464936
augmentation part -7.1168393 magnetization -1.2653463
Broyden mixing:
rms(total) = 0.40375E+02 rms(broyden)= 0.40375E+02
rms(prec ) = 0.40384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
1.9170 1.7764 1.5072 1.5072 1.3189 1.1823 1.1071 1.1071 0.8275 0.7483
0.7331 0.7331 0.6531 0.6531 0.6332 0.6314 0.6314 0.0430 0.0430 0.0374
0.0374 0.0366 0.0300 0.0300 0.0171 0.0171 0.0108 0.0116 0.0116 0.0101
0.0022 0.0052 0.0044 0.0044 0.0029 0.0029 0.0014 0.0014 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12502.39355651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.71867447
PAW double counting = 13081.40985714 -12523.14851750
entropy T*S EENTRO = 0.02333300
eigenvalues EBANDS = -885182.50618921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -884576.83606869 eV
energy without entropy = -884576.85940169 energy(sigma->0) = -884576.84384635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.8825160E+06 (-0.8169826E+03)
number of electron 136.1859152 magnetization 0.2516299
augmentation part -7.9560655 magnetization 0.4982747
Broyden mixing:
rms(total) = 0.11078E+02 rms(broyden)= 0.11077E+02
rms(prec ) = 0.11101E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4402
1.9164 1.7748 1.5107 1.5107 1.3172 1.1874 1.1047 1.1047 0.8309 0.7449
0.7293 0.7293 0.6579 0.6579 0.6309 0.6309 0.6326 0.0502 0.0502 0.0386
0.0386 0.0367 0.0299 0.0299 0.0148 0.0148 0.0105 0.0111 0.0111 0.0100
0.0066 0.0066 0.0024 0.0027 0.0027 0.0041 0.0041 0.0013 0.0000 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.75431316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.75696825
PAW double counting = 13046.15568106 -12487.89004307
entropy T*S EENTRO = -0.01278504
eigenvalues EBANDS = -2666.07175914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2060.83250874 eV
energy without entropy = -2060.81972370 energy(sigma->0) = -2060.82824706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1723336E+07 (-0.1702130E+07)
number of electron 133.0732144 magnetization 0.2626245
augmentation part -7.4271586 magnetization 0.1585283
Broyden mixing:
rms(total) = 0.43524E+02 rms(broyden)= 0.43524E+02
rms(prec ) = 0.43542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4303
1.9161 1.7784 1.5105 1.5105 1.3179 1.1880 1.1040 1.1040 0.8316 0.7437
0.7302 0.7302 0.6595 0.6595 0.6332 0.6332 0.6263 0.0515 0.0515 0.0388
0.0388 0.0369 0.0297 0.0297 0.0178 0.0178 0.0102 0.0115 0.0115 0.0054
0.0100 0.0076 0.0076 0.0048 0.0048 0.0046 0.0025 0.0025 0.0019 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.64958860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.49535300
PAW double counting = 12966.44299068 -12408.16219764
entropy T*S EENTRO = -0.02183535
eigenvalues EBANDS = -1726002.52772781
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1725396.91603286 eV
energy without entropy = -1725396.89419751 energy(sigma->0) = -1725396.90875441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) : 0.4822775E+06 (-0.1240828E+07)
number of electron 133.8837559 magnetization 0.3459045
augmentation part -7.4323401 magnetization -1.0954349
Broyden mixing:
rms(total) = 0.19909E+02 rms(broyden)= 0.19909E+02
rms(prec ) = 0.19932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4206
1.9161 1.7778 1.5136 1.5136 1.3184 1.1881 1.1040 1.1040 0.8319 0.7437
0.7302 0.7302 0.6593 0.6593 0.6332 0.6332 0.6263 0.0435 0.0435 0.0392
0.0392 0.0371 0.0301 0.0301 0.0266 0.0148 0.0148 0.0076 0.0076 0.0126
0.0091 0.0091 0.0101 0.0068 0.0068 0.0041 0.0041 0.0026 0.0026 0.0014
0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.39940849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.33314515
PAW double counting = 12976.07165463 -12417.78460346
entropy T*S EENTRO = 0.00687107
eigenvalues EBANDS = -1243720.45295834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1243119.39391088 eV
energy without entropy = -1243119.40078195 energy(sigma->0) = -1243119.39620124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) : 0.1111184E+07 (-0.7002211E+05)
number of electron 134.2157673 magnetization 0.3432999
augmentation part -7.3626758 magnetization -0.2322791
Broyden mixing:
rms(total) = 0.30854E+02 rms(broyden)= 0.30854E+02
rms(prec ) = 0.30868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4117
1.9165 1.7798 1.5153 1.5153 1.3166 1.1886 1.1025 1.1025 0.8327 0.7335
0.7335 0.7316 0.6595 0.6595 0.6258 0.6332 0.6332 0.0472 0.0472 0.0404
0.0404 0.0378 0.0306 0.0306 0.0339 0.0165 0.0165 0.0110 0.0061 0.0097
0.0097 0.0105 0.0105 0.0078 0.0078 0.0047 0.0047 0.0040 0.0040 0.0012
0.0012 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.90535459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.38998840
PAW double counting = 12939.70422842 -12381.39762049
entropy T*S EENTRO = -0.00850987
eigenvalues EBANDS = -132540.34699791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131935.84656398 eV
energy without entropy = -131935.83805412 energy(sigma->0) = -131935.84372736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) :-0.2390491E+07 (-0.1724177E+07)
number of electron 134.1362252 magnetization 0.3153336
augmentation part -7.0415790 magnetization 0.7980101
Broyden mixing:
rms(total) = 0.29109E+02 rms(broyden)= 0.29109E+02
rms(prec ) = 0.29148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3163
1.6331 1.4806 1.4256 1.2173 1.0985 1.0165 0.9124 0.7379 0.7379 0.6332
0.6480 0.6480 0.0622 0.0622 0.0393 0.0393 0.0349 0.0354 0.0306 0.0306
0.0184 0.0184 0.0137 0.0057 0.0093 0.0093 0.0080 0.0080 0.0094 0.0079
0.0033 0.0033 0.0040 0.0040 0.0014 0.0012 0.0008 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.96637152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.98418522
PAW double counting = 12946.06800534 -12387.76191770
entropy T*S EENTRO = -0.01796611
eigenvalues EBANDS = -2523032.14224653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2522427.30700289 eV
energy without entropy = -2522427.28903678 energy(sigma->0) = -2522427.30101418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2497626E+07 (-0.3607802E+04)
number of electron 137.1994981 magnetization 0.2415120
augmentation part -7.8480816 magnetization 0.7079676
Broyden mixing:
rms(total) = 0.18046E+02 rms(broyden)= 0.18046E+02
rms(prec ) = 0.18060E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3090
1.6311 1.4818 1.4290 1.2174 1.1008 1.0166 0.9134 0.7326 0.7326 0.6323
0.6488 0.6488 0.0623 0.0623 0.0399 0.0399 0.0374 0.0343 0.0304 0.0304
0.0201 0.0201 0.0150 0.0092 0.0068 0.0101 0.0101 0.0090 0.0090 0.0088
0.0054 0.0054 0.0047 0.0047 0.0018 0.0023 0.0023 0.0018 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.84818756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.12621107
PAW double counting = 12842.48203457 -12284.14718634
entropy T*S EENTRO = -0.02399257
eigenvalues EBANDS = -25406.12787602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24801.29374013 eV
energy without entropy = -24801.26974756 energy(sigma->0) = -24801.28574261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.5521289E+08 (-0.1368130E+07)
number of electron 134.3463939 magnetization 0.2305237
augmentation part -7.1648143 magnetization 3.1880916
Broyden mixing:
rms(total) = 0.39682E+02 rms(broyden)= 0.39682E+02
rms(prec ) = 0.39711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3025
1.6336 1.4841 1.4291 1.2174 1.1025 1.0168 0.9137 0.7358 0.7358 0.6315
0.6487 0.6487 0.0636 0.0636 0.0429 0.0405 0.0405 0.0344 0.0304 0.0304
0.0212 0.0212 0.0108 0.0108 0.0105 0.0112 0.0112 0.0062 0.0090 0.0090
0.0084 0.0065 0.0065 0.0045 0.0045 0.0018 0.0024 0.0024 0.0016 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12506.62876010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.09185895
PAW double counting = 12847.68071479 -12289.33423315
entropy T*S EENTRO = -0.01558636
eigenvalues EBANDS = -55238296.58872509
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55237688.48077000 eV
energy without entropy =-55237688.46518364 energy(sigma->0) =-55237688.47557455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) : 0.5519075E+08 (-0.3726231E+05)
number of electron 137.5131998 magnetization 0.1745085
augmentation part -7.7574092 magnetization 0.8512255
Broyden mixing:
rms(total) = 0.34285E+02 rms(broyden)= 0.34284E+02
rms(prec ) = 0.34290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2957
1.6332 1.4843 1.4290 1.2143 1.1053 1.0186 0.9159 0.7341 0.7341 0.6298
0.6494 0.6494 0.0635 0.0635 0.0456 0.0406 0.0406 0.0350 0.0296 0.0296
0.0228 0.0228 0.0129 0.0129 0.0109 0.0114 0.0114 0.0060 0.0091 0.0091
0.0082 0.0066 0.0066 0.0043 0.0043 0.0019 0.0028 0.0028 0.0015 0.0015
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12506.39973008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.86554488
PAW double counting = 12857.12298179 -12298.77295812
entropy T*S EENTRO = -0.02743037
eigenvalues EBANDS = -47540.06341680
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46935.50841959 eV
energy without entropy = -46935.48098923 energy(sigma->0) = -46935.49927614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) : 0.1025318E+05 (-0.2127937E+05)
number of electron 136.9822841 magnetization 0.1556317
augmentation part -7.6860322 magnetization 1.9474126
Broyden mixing:
rms(total) = 0.15422E+02 rms(broyden)= 0.15422E+02
rms(prec ) = 0.15431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
1.6344 1.4851 1.4296 1.2137 1.1060 1.0186 0.9153 0.7344 0.7344 0.6296
0.6497 0.6497 0.0598 0.0598 0.0396 0.0396 0.0341 0.0292 0.0292 0.0253
0.0253 0.0222 0.0222 0.0128 0.0128 0.0108 0.0122 0.0122 0.0097 0.0097
0.0067 0.0069 0.0069 0.0061 0.0035 0.0035 0.0018 0.0049 0.0021 0.0021
0.0022 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.68342080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.59283491
PAW double counting = 12847.86648746 -12289.51607900
entropy T*S EENTRO = 0.01962233
eigenvalues EBANDS = -37288.92220310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36682.33074916 eV
energy without entropy = -36682.35037149 energy(sigma->0) = -36682.33728994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.1425687E+07 (-0.4604721E+06)
number of electron 134.2420859 magnetization 0.2249552
augmentation part -7.0397123 magnetization 0.5235439
Broyden mixing:
rms(total) = 0.20765E+02 rms(broyden)= 0.20765E+02
rms(prec ) = 0.20796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1888
1.4722 1.3990 1.1750 0.8280 0.7416 0.7416 0.6309 0.0649 0.0649 0.0400
0.0400 0.0307 0.0307 0.0267 0.0267 0.0272 0.0272 0.0235 0.0235 0.0158
0.0158 0.0135 0.0112 0.0112 0.0054 0.0092 0.0092 0.0081 0.0081 0.0052
0.0052 0.0058 0.0044 0.0044 0.0022 0.0013 0.0005 0.0005 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12506.37145164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.41094162
PAW double counting = 12925.85779255 -12367.49693405
entropy T*S EENTRO = -0.01431064
eigenvalues EBANDS = -1462977.84716137
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1462369.78532790 eV
energy without entropy = -1462369.77101726 energy(sigma->0) = -1462369.78055769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) : 0.1184826E+07 (-0.1194435E+06)
number of electron 135.3925615 magnetization 0.2385714
augmentation part -7.1710268 magnetization 2.6674416
Broyden mixing:
rms(total) = 0.45895E+02 rms(broyden)= 0.45895E+02
rms(prec ) = 0.45913E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1845
1.3989 1.4727 1.1750 0.8284 0.7413 0.7413 0.6304 0.0675 0.0675 0.0398
0.0408 0.0408 0.0313 0.0313 0.0260 0.0260 0.0250 0.0250 0.0161 0.0161
0.0132 0.0135 0.0135 0.0115 0.0091 0.0091 0.0057 0.0077 0.0077 0.0053
0.0053 0.0058 0.0044 0.0044 0.0023 0.0023 0.0017 0.0013 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.71916905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.95721930
PAW double counting = 12942.99989888 -12384.61366210
entropy T*S EENTRO = -0.02569297
eigenvalues EBANDS = -278147.35236534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277544.17053102 eV
energy without entropy = -277544.14483805 energy(sigma->0) = -277544.16196670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.2130284E+06 (-0.1175672E+05)
number of electron 137.0123307 magnetization 0.2082265
augmentation part -7.5147649 magnetization 2.1873654
Broyden mixing:
rms(total) = 0.42194E+02 rms(broyden)= 0.42194E+02
rms(prec ) = 0.42202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1807
1.4730 1.3995 1.1797 0.8317 0.7375 0.7375 0.6301 0.0680 0.0680 0.0449
0.0407 0.0407 0.0312 0.0312 0.0270 0.0270 0.0248 0.0248 0.0159 0.0159
0.0143 0.0095 0.0095 0.0132 0.0132 0.0115 0.0091 0.0091 0.0059 0.0076
0.0076 0.0058 0.0051 0.0043 0.0043 0.0027 0.0027 0.0018 0.0015 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.60267984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.54153476
PAW double counting = 12929.53266707 -12371.13937727
entropy T*S EENTRO = 0.00515476
eigenvalues EBANDS = -65120.53194108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64515.78003226 eV
energy without entropy = -64515.78518702 energy(sigma->0) = -64515.78175051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.2438532E+06 (-0.1339540E+06)
number of electron 136.0882478 magnetization 0.2227255
augmentation part -7.1590505 magnetization 3.3295196
Broyden mixing:
rms(total) = 0.42619E+02 rms(broyden)= 0.42619E+02
rms(prec ) = 0.42638E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
1.4737 1.4047 1.1878 0.8300 0.7379 0.7379 0.6288 0.0694 0.0694 0.0406
0.0406 0.0354 0.0319 0.0319 0.0313 0.0269 0.0269 0.0192 0.0161 0.0161
0.0152 0.0088 0.0088 0.0134 0.0134 0.0062 0.0117 0.0090 0.0090 0.0073
0.0073 0.0075 0.0052 0.0046 0.0046 0.0028 0.0028 0.0019 0.0015 0.0008
0.0008 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.46898263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33407984
PAW double counting = 12932.30266780 -12373.90935437
entropy T*S EENTRO = -0.02715159
eigenvalues EBANDS = -308976.07087664
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308369.01009840 eV
energy without entropy = -308368.98294681 energy(sigma->0) = -308369.00104787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.3615782E+05 (-0.8829363E+05)
number of electron 137.0976003 magnetization 0.1843889
augmentation part -7.3113161 magnetization 2.5275671
Broyden mixing:
rms(total) = 0.36884E+02 rms(broyden)= 0.36884E+02
rms(prec ) = 0.36896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1738
1.4727 1.4064 1.1891 0.8312 0.7368 0.7368 0.6288 0.0707 0.0707 0.0454
0.0395 0.0395 0.0324 0.0324 0.0291 0.0291 0.0285 0.0285 0.0187 0.0187
0.0151 0.0134 0.0134 0.0085 0.0085 0.0111 0.0111 0.0104 0.0104 0.0091
0.0091 0.0056 0.0067 0.0067 0.0052 0.0048 0.0048 0.0019 0.0022 0.0022
0.0017 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12505.91802287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64605107
PAW double counting = 13001.98979324 -12443.57082024
entropy T*S EENTRO = 0.00761143
eigenvalues EBANDS = -272818.55005880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -272211.18986945 eV
energy without entropy = -272211.19748088 energy(sigma->0) = -272211.19240660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) : 0.3019825E+05 (-0.5346330E+05)
number of electron 136.5247049 magnetization 0.0341765
augmentation part -7.2737856 magnetization 3.1121475
Broyden mixing:
rms(total) = 0.45581E+02 rms(broyden)= 0.45581E+02
rms(prec ) = 0.45591E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0663
1.2245 0.8086 0.0652 0.0652 0.0538 0.0383 0.0383 0.0266 0.0266 0.0271
0.0271 0.0253 0.0253 0.0153 0.0153 0.0152 0.0139 0.0139 0.0089 0.0089
0.0121 0.0107 0.0107 0.0092 0.0092 0.0060 0.0060 0.0091 0.0064 0.0064
0.0050 0.0050 0.0056 0.0019 0.0021 0.0021 0.0017 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.10663676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.18061772
PAW double counting = 13018.74151842 -12460.31871302
entropy T*S EENTRO = -0.01659124
eigenvalues EBANDS = -242620.55647304
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242012.93983451 eV
energy without entropy = -242012.92324327 energy(sigma->0) = -242012.93430410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 2022
total energy-change (2. order) :-0.2302588E+06 (-0.1797412E+06)
number of electron 136.1419092 magnetization 0.0313172
augmentation part -7.0686660 magnetization 1.5980045
Broyden mixing:
rms(total) = 0.36768E+02 rms(broyden)= 0.36768E+02
rms(prec ) = 0.36784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0661
1.2248 0.8100 0.0633 0.0633 0.0496 0.0416 0.0404 0.0404 0.0313 0.0313
0.0297 0.0297 0.0232 0.0232 0.0186 0.0186 0.0152 0.0137 0.0137 0.0083
0.0083 0.0055 0.0117 0.0117 0.0111 0.0094 0.0094 0.0079 0.0079 0.0071
0.0071 0.0019 0.0048 0.0048 0.0053 0.0018 0.0018 0.0024 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12507.80548665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.01957242
PAW double counting = 12961.54133500 -12403.13891442
entropy T*S EENTRO = -0.00451228
eigenvalues EBANDS = -472877.79823125
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -472271.72770316 eV
energy without entropy = -472271.72319088 energy(sigma->0) = -472271.72619907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.3959780E+06 (-0.5488030E+05)
number of electron 137.0237249 magnetization 0.0607619
augmentation part -7.1800952 magnetization 2.7456142
Broyden mixing:
rms(total) = 0.39342E+02 rms(broyden)= 0.39342E+02
rms(prec ) = 0.39357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0649
1.2248 0.8100 0.0632 0.0632 0.0438 0.0418 0.0418 0.0408 0.0408 0.0373
0.0311 0.0311 0.0228 0.0228 0.0186 0.0186 0.0149 0.0137 0.0137 0.0083
0.0083 0.0122 0.0122 0.0055 0.0108 0.0093 0.0093 0.0086 0.0071 0.0071
0.0019 0.0061 0.0061 0.0043 0.0043 0.0042 0.0028 0.0015 0.0015 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.23479537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.52053663
PAW double counting = 12945.83189545 -12387.43644872
entropy T*S EENTRO = 0.00024657
eigenvalues EBANDS = -76897.82026050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76293.68222035 eV
energy without entropy = -76293.68246692 energy(sigma->0) = -76293.68230254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.3606828E+06 (-0.2197652E+06)
number of electron 137.0353499 magnetization 0.0651694
augmentation part -7.0728109 magnetization 5.1945026
Broyden mixing:
rms(total) = 0.53551E+02 rms(broyden)= 0.53551E+02
rms(prec ) = 0.53571E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0641
1.2249 0.8097 0.0657 0.0657 0.0491 0.0491 0.0429 0.0426 0.0426 0.0307
0.0307 0.0237 0.0237 0.0196 0.0196 0.0147 0.0147 0.0139 0.0139 0.0156
0.0156 0.0099 0.0085 0.0085 0.0058 0.0087 0.0087 0.0107 0.0102 0.0102
0.0094 0.0066 0.0057 0.0057 0.0046 0.0046 0.0024 0.0024 0.0018 0.0016
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.60420664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.29337751
PAW double counting = 12932.22975066 -12373.83050613
entropy T*S EENTRO = -0.03182187
eigenvalues EBANDS = -437581.46854717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436976.50102981 eV
energy without entropy = -436976.46920794 energy(sigma->0) = -436976.49042252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.1190599E+06 (-0.3415083E+06)
number of electron 136.0994705 magnetization 0.0514147
augmentation part -6.8610835 magnetization 5.1112695
Broyden mixing:
rms(total) = 0.54945E+02 rms(broyden)= 0.54945E+02
rms(prec ) = 0.54976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0630
1.2272 0.8103 0.0637 0.0637 0.0505 0.0505 0.0432 0.0432 0.0417 0.0315
0.0315 0.0236 0.0236 0.0197 0.0197 0.0169 0.0169 0.0151 0.0151 0.0131
0.0131 0.0104 0.0104 0.0123 0.0123 0.0072 0.0072 0.0056 0.0106 0.0093
0.0079 0.0079 0.0070 0.0061 0.0061 0.0044 0.0044 0.0018 0.0024 0.0024
0.0015 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.35303199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.27217588
PAW double counting = 12919.07873917 -12360.66878324
entropy T*S EENTRO = -0.00028014
eigenvalues EBANDS = -556641.63473320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -556036.35258642 eV
energy without entropy = -556036.35230628 energy(sigma->0) = -556036.35249304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.6022545E+05 (-0.4163889E+06)
number of electron 136.5641110 magnetization 0.0405909
augmentation part -6.8241549 magnetization 3.0469897
Broyden mixing:
rms(total) = 0.40251E+02 rms(broyden)= 0.40251E+02
rms(prec ) = 0.40272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0188
0.0575 0.0536 0.0536 0.0502 0.0502 0.0421 0.0401 0.0401 0.0322 0.0322
0.0239 0.0239 0.0207 0.0207 0.0188 0.0188 0.0129 0.0129 0.0133 0.0131
0.0131 0.0081 0.0081 0.0061 0.0107 0.0107 0.0086 0.0086 0.0079 0.0079
0.0062 0.0062 0.0047 0.0047 0.0026 0.0026 0.0017 0.0018 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12508.72620907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.59880304
PAW double counting = 12856.91775199 -12298.48674157
entropy T*S EENTRO = -0.03174811
eigenvalues EBANDS = -616866.37786585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -616261.80593679 eV
energy without entropy = -616261.77418868 energy(sigma->0) = -616261.79535409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.4061916E+06 (-0.5708777E+05)
number of electron 136.5766739 magnetization 0.0811823
augmentation part -6.8906611 magnetization 1.5580448
Broyden mixing:
rms(total) = 0.31114E+02 rms(broyden)= 0.31114E+02
rms(prec ) = 0.31127E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0186
0.0546 0.0487 0.0487 0.0491 0.0491 0.0496 0.0496 0.0342 0.0342 0.0265
0.0265 0.0261 0.0261 0.0217 0.0217 0.0175 0.0143 0.0143 0.0121 0.0121
0.0086 0.0086 0.0074 0.0074 0.0128 0.0103 0.0103 0.0094 0.0094 0.0059
0.0069 0.0069 0.0053 0.0053 0.0017 0.0039 0.0021 0.0016 0.0016 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.37451836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.02877130
PAW double counting = 12950.49179392 -12392.02275657
entropy T*S EENTRO = -0.01076073
eigenvalues EBANDS = -1023057.95781737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1022453.40515154 eV
energy without entropy = -1022453.39439082 energy(sigma->0) = -1022453.40156463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.6597309E+06 (-0.1332048E+06)
number of electron 136.7372812 magnetization 0.0609757
augmentation part -6.8930638 magnetization 0.7483518
Broyden mixing:
rms(total) = 0.14206E+02 rms(broyden)= 0.14206E+02
rms(prec ) = 0.14228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0223
0.0883 0.0883 0.0610 0.0612 0.0612 0.0508 0.0508 0.0498 0.0498 0.0323
0.0323 0.0267 0.0267 0.0209 0.0209 0.0185 0.0185 0.0137 0.0137 0.0129
0.0084 0.0084 0.0125 0.0125 0.0060 0.0107 0.0107 0.0089 0.0089 0.0037
0.0093 0.0071 0.0071 0.0017 0.0063 0.0052 0.0035 0.0035 0.0015 0.0015
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.57818479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.00830183
PAW double counting = 12990.30668219 -12431.84874999
entropy T*S EENTRO = 0.02638812
eigenvalues EBANDS = -363325.91362045
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362722.51810789 eV
energy without entropy = -362722.54449601 energy(sigma->0) = -362722.52690393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1866
total energy-change (2. order) :-0.3858875E+07 (-0.1239718E+07)
number of electron 136.0135192 magnetization 0.1113736
augmentation part -6.7040777 magnetization 8.2585501
Broyden mixing:
rms(total) = 0.35973E+02 rms(broyden)= 0.35973E+02
rms(prec ) = 0.36022E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0227
0.0831 0.0831 0.0683 0.0683 0.0630 0.0519 0.0519 0.0477 0.0477 0.0354
0.0304 0.0304 0.0273 0.0273 0.0213 0.0213 0.0174 0.0174 0.0149 0.0149
0.0118 0.0087 0.0087 0.0059 0.0127 0.0127 0.0102 0.0102 0.0092 0.0081
0.0081 0.0088 0.0088 0.0045 0.0065 0.0052 0.0037 0.0037 0.0016 0.0013
0.0013 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12509.31914761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.74487767
PAW double counting = 13063.95754034 -12505.49632416
entropy T*S EENTRO = -0.00268663
eigenvalues EBANDS = -4222202.17237859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4221597.28019546 eV
energy without entropy = -4221597.27750883 energy(sigma->0) = -4221597.27929992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.3976709E+07 (-0.1444546E+06)
number of electron 136.4303343 magnetization 0.1194227
augmentation part -6.9192395 magnetization 1.2414245
Broyden mixing:
rms(total) = 0.24575E+02 rms(broyden)= 0.24575E+02
rms(prec ) = 0.24595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0246
0.0732 0.0732 0.0729 0.0729 0.0672 0.0718 0.0718 0.0531 0.0531 0.0472
0.0472 0.0316 0.0316 0.0269 0.0269 0.0212 0.0212 0.0173 0.0173 0.0158
0.0158 0.0119 0.0086 0.0086 0.0125 0.0125 0.0061 0.0090 0.0090 0.0108
0.0108 0.0102 0.0043 0.0071 0.0071 0.0017 0.0055 0.0055 0.0035 0.0035
0.0014 0.0014 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12510.15564545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.47387283
PAW double counting = 13034.08846519 -12475.58692210
entropy T*S EENTRO = -0.00006774
eigenvalues EBANDS = -245491.38833136
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -244888.01869544 eV
energy without entropy = -244888.01862770 energy(sigma->0) = -244888.01867286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2166
total energy-change (2. order) :-0.8947323E+06 (-0.9661508E+06)
number of electron 136.0350284 magnetization 0.2529853
augmentation part -6.8130789 magnetization 8.8425984
Broyden mixing:
rms(total) = 0.52850E+02 rms(broyden)= 0.52850E+02
rms(prec ) = 0.52889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0242
0.1275 0.1275 0.0741 0.0659 0.0659 0.0481 0.0481 0.0464 0.0464 0.0250
0.0250 0.0226 0.0226 0.0217 0.0217 0.0187 0.0187 0.0114 0.0114 0.0087
0.0087 0.0113 0.0113 0.0092 0.0092 0.0110 0.0058 0.0058 0.0086 0.0076
0.0048 0.0048 0.0051 0.0032 0.0018 0.0011 0.0011 0.0012 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12516.03557414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88164551
PAW double counting = 13087.69290112 -12529.19635885
entropy T*S EENTRO = -0.00428457
eigenvalues EBANDS = -1140218.35378621
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139620.28106930 eV
energy without entropy = -1139620.27678473 energy(sigma->0) = -1139620.27964111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.4346741E+06 (-0.7035449E+06)
number of electron 136.5887296 magnetization 0.3042906
augmentation part -6.6909677 magnetization 0.7085918
Broyden mixing:
rms(total) = 0.23050E+02 rms(broyden)= 0.23050E+02
rms(prec ) = 0.23092E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0259
0.1479 0.1479 0.0742 0.0626 0.0626 0.0591 0.0475 0.0475 0.0363 0.0333
0.0333 0.0282 0.0253 0.0253 0.0226 0.0226 0.0193 0.0193 0.0103 0.0103
0.0139 0.0083 0.0083 0.0112 0.0112 0.0097 0.0097 0.0057 0.0057 0.0085
0.0071 0.0049 0.0049 0.0050 0.0037 0.0037 0.0020 0.0007 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12517.24081221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.31447276
PAW double counting = 12980.68037284 -12422.15416588
entropy T*S EENTRO = 0.00936041
eigenvalues EBANDS = -705542.61440160
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -704946.13644033 eV
energy without entropy = -704946.14580075 energy(sigma->0) = -704946.13956047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.2522851E+07 (-0.2243180E+07)
number of electron 136.5416681 magnetization 0.3191861
augmentation part -6.7267469 magnetization 4.1260269
Broyden mixing:
rms(total) = 0.32851E+02 rms(broyden)= 0.32851E+02
rms(prec ) = 0.32903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0269
0.1471 0.1471 0.0652 0.0652 0.0598 0.0598 0.0631 0.0631 0.0475 0.0475
0.0290 0.0290 0.0263 0.0263 0.0242 0.0214 0.0214 0.0188 0.0188 0.0120
0.0120 0.0141 0.0080 0.0080 0.0059 0.0059 0.0103 0.0103 0.0092 0.0092
0.0020 0.0080 0.0080 0.0050 0.0050 0.0051 0.0051 0.0037 0.0008 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12517.77036138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.59439523
PAW double counting = 13048.53362809 -12489.99710519
entropy T*S EENTRO = -0.02014462
eigenvalues EBANDS = -3228393.76851788
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3227797.11921735 eV
energy without entropy = -3227797.09907274 energy(sigma->0) = -3227797.11250248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) : 0.3299818E+06 (-0.2702043E+07)
number of electron 136.3804478 magnetization 0.3162989
augmentation part -6.6816626 magnetization 4.5536442
Broyden mixing:
rms(total) = 0.29291E+02 rms(broyden)= 0.29291E+02
rms(prec ) = 0.29345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0269
0.1409 0.1409 0.0694 0.0694 0.0664 0.0664 0.0495 0.0495 0.0470 0.0470
0.0301 0.0301 0.0307 0.0307 0.0234 0.0234 0.0239 0.0230 0.0230 0.0183
0.0183 0.0132 0.0132 0.0111 0.0111 0.0079 0.0079 0.0059 0.0059 0.0091
0.0091 0.0086 0.0021 0.0073 0.0050 0.0050 0.0052 0.0052 0.0034 0.0008
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12515.59965310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60697506
PAW double counting = 13026.21234577 -12467.66759245
entropy T*S EENTRO = -0.02058728
eigenvalues EBANDS = -2898414.11151418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2897815.29629743 eV
energy without entropy = -2897815.27571016 energy(sigma->0) = -2897815.28943501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1009270E+07 (-0.1522306E+07)
number of electron 136.2797359 magnetization 0.3342034
augmentation part -6.6717045 magnetization 3.1847623
Broyden mixing:
rms(total) = 0.31691E+02 rms(broyden)= 0.31691E+02
rms(prec ) = 0.31744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0270
0.1373 0.1373 0.0704 0.0704 0.0607 0.0666 0.0666 0.0500 0.0500 0.0470
0.0470 0.0268 0.0268 0.0238 0.0238 0.0244 0.0244 0.0229 0.0229 0.0178
0.0178 0.0174 0.0132 0.0132 0.0106 0.0106 0.0076 0.0076 0.0060 0.0060
0.0085 0.0085 0.0084 0.0084 0.0049 0.0049 0.0055 0.0055 0.0035 0.0021
0.0009 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12514.12913445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.86837171
PAW double counting = 13041.12686722 -12482.57562970
entropy T*S EENTRO = -0.02590483
eigenvalues EBANDS = -1889145.71275398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1888545.68724858 eV
energy without entropy = -1888545.66134375 energy(sigma->0) = -1888545.67861364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7443956E+06 (-0.2472065E+07)
number of electron 136.2516181 magnetization 0.5445400
augmentation part -6.6288061 magnetization 6.4896688
Broyden mixing:
rms(total) = 0.40477E+02 rms(broyden)= 0.40477E+02
rms(prec ) = 0.40534E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0256
0.1072 0.1072 0.0891 0.0891 0.0490 0.0490 0.0619 0.0429 0.0429 0.0422
0.0422 0.0336 0.0336 0.0172 0.0172 0.0166 0.0166 0.0157 0.0157 0.0156
0.0149 0.0149 0.0076 0.0076 0.0075 0.0075 0.0097 0.0068 0.0068 0.0069
0.0069 0.0041 0.0041 0.0031 0.0030 0.0030 0.0023 0.0010 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12514.79683096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.98167087
PAW double counting = 13020.56916758 -12462.01722744
entropy T*S EENTRO = 0.00891242
eigenvalues EBANDS = -2633540.54449513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2632941.26446554 eV
energy without entropy = -2632941.27337796 energy(sigma->0) = -2632941.26743635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3359793E+06 (-0.2920140E+07)
number of electron 136.4299737 magnetization 0.5421822
augmentation part -6.7096925 magnetization 2.8795683
Broyden mixing:
rms(total) = 0.33430E+02 rms(broyden)= 0.33430E+02
rms(prec ) = 0.33466E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0253
0.1059 0.1059 0.0907 0.0907 0.0619 0.0470 0.0470 0.0436 0.0436 0.0412
0.0412 0.0339 0.0339 0.0172 0.0172 0.0165 0.0165 0.0181 0.0181 0.0151
0.0151 0.0155 0.0077 0.0077 0.0075 0.0075 0.0100 0.0083 0.0083 0.0071
0.0068 0.0068 0.0054 0.0054 0.0036 0.0036 0.0024 0.0016 0.0012 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12500.33834118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.15705958
PAW double counting = 12849.98738639 -12291.33964615
entropy T*S EENTRO = -0.02725189
eigenvalues EBANDS = -2969534.14962448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2968920.52685803 eV
energy without entropy = -2968920.49960614 energy(sigma->0) = -2968920.51777407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) :-0.1536487E+07 (-0.3768377E+07)
number of electron 136.2325348 magnetization 0.5409379
augmentation part -6.7505520 magnetization 4.8521327
Broyden mixing:
rms(total) = 0.47278E+02 rms(broyden)= 0.47278E+02
rms(prec ) = 0.47315E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0253
0.1127 0.1127 0.0889 0.0889 0.0591 0.0449 0.0449 0.0411 0.0411 0.0434
0.0434 0.0360 0.0360 0.0294 0.0180 0.0180 0.0172 0.0172 0.0172 0.0172
0.0139 0.0139 0.0082 0.0082 0.0072 0.0072 0.0107 0.0039 0.0039 0.0091
0.0074 0.0074 0.0065 0.0065 0.0049 0.0049 0.0042 0.0033 0.0014 0.0007
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12499.88048588
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.96786463
PAW double counting = 12850.95030216 -12292.29981321
entropy T*S EENTRO = -0.01306900
eigenvalues EBANDS = -4506021.72518836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4505407.43844005 eV
energy without entropy = -4505407.42537106 energy(sigma->0) = -4505407.43408372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.1208055E+07 (-0.2876013E+07)
number of electron 136.2511366 magnetization 0.5266637
augmentation part -6.6209267 magnetization 3.2336485
Broyden mixing:
rms(total) = 0.49771E+02 rms(broyden)= 0.49771E+02
rms(prec ) = 0.49808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0247
0.1134 0.1134 0.0913 0.0913 0.0634 0.0448 0.0448 0.0464 0.0406 0.0365
0.0365 0.0336 0.0336 0.0333 0.0175 0.0175 0.0160 0.0160 0.0181 0.0181
0.0165 0.0131 0.0131 0.0085 0.0085 0.0066 0.0066 0.0101 0.0042 0.0042
0.0067 0.0067 0.0068 0.0068 0.0050 0.0050 0.0019 0.0019 0.0026 0.0015
0.0012 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12499.83980426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18581621
PAW double counting = 12851.58896618 -12292.93829982
entropy T*S EENTRO = -0.02703510
eigenvalues EBANDS = -3297966.65574609
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3297352.56005644 eV
energy without entropy = -3297352.53302134 energy(sigma->0) = -3297352.55104474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) :-0.1496136E+07 (-0.4521258E+07)
number of electron 136.0601769 magnetization 0.5326893
augmentation part -6.5914341 magnetization 5.0259631
Broyden mixing:
rms(total) = 0.58699E+02 rms(broyden)= 0.58699E+02
rms(prec ) = 0.58734E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0249
0.1157 0.1157 0.0910 0.0910 0.0628 0.0451 0.0451 0.0483 0.0446 0.0365
0.0365 0.0364 0.0364 0.0299 0.0216 0.0216 0.0162 0.0162 0.0154 0.0154
0.0149 0.0149 0.0106 0.0106 0.0103 0.0103 0.0105 0.0089 0.0089 0.0054
0.0054 0.0045 0.0045 0.0064 0.0065 0.0065 0.0044 0.0044 0.0010 0.0026
0.0026 0.0013 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12501.32669332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.12983920
PAW double counting = 12906.85012784 -12348.19453377
entropy T*S EENTRO = 0.00432825
eigenvalues EBANDS = -4794101.31907620
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4793488.61800754 eV
energy without entropy = -4793488.62233579 energy(sigma->0) = -4793488.61945029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.3856494E+07 (-0.7117928E+06)
number of electron 136.1254619 magnetization 0.4088692
augmentation part -6.6505884 magnetization 1.9746190
Broyden mixing:
rms(total) = 0.50921E+02 rms(broyden)= 0.50921E+02
rms(prec ) = 0.50946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0224
0.1041 0.1041 0.0660 0.0660 0.0595 0.0455 0.0443 0.0443 0.0373 0.0303
0.0303 0.0312 0.0193 0.0193 0.0190 0.0167 0.0167 0.0153 0.0153 0.0125
0.0125 0.0087 0.0087 0.0068 0.0068 0.0059 0.0059 0.0056 0.0056 0.0073
0.0059 0.0047 0.0038 0.0038 0.0021 0.0013 0.0013 0.0010 0.0010 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12502.25537587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.34425101
PAW double counting = 12898.40819833 -12339.75707333
entropy T*S EENTRO = -0.02119679
eigenvalues EBANDS = -937605.65704138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -936994.12906120 eV
energy without entropy = -936994.10786441 energy(sigma->0) = -936994.12199560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) :-0.1025837E+07 (-0.1586700E+07)
number of electron 136.1157653 magnetization 0.3708235
augmentation part -6.8464938 magnetization 4.6879066
Broyden mixing:
rms(total) = 0.57019E+02 rms(broyden)= 0.57019E+02
rms(prec ) = 0.57050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0225
0.1014 0.1014 0.0752 0.0752 0.0527 0.0527 0.0455 0.0330 0.0330 0.0339
0.0339 0.0252 0.0252 0.0223 0.0195 0.0179 0.0179 0.0160 0.0160 0.0126
0.0126 0.0100 0.0100 0.0078 0.0078 0.0072 0.0057 0.0057 0.0067 0.0067
0.0073 0.0059 0.0047 0.0038 0.0038 0.0022 0.0016 0.0016 0.0006 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12492.17919560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50867914
PAW double counting = 13080.19263505 -12521.05693460
entropy T*S EENTRO = -0.01051787
eigenvalues EBANDS = -1963453.86382055
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1962830.92883385 eV
energy without entropy = -1962830.91831599 energy(sigma->0) = -1962830.92532790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1334153E+07 (-0.2221384E+07)
number of electron 136.1887391 magnetization 0.3682880
augmentation part -6.8732644 magnetization 2.6860801
Broyden mixing:
rms(total) = 0.48003E+02 rms(broyden)= 0.48003E+02
rms(prec ) = 0.48027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0231
0.1065 0.1065 0.0756 0.0756 0.0536 0.0536 0.0459 0.0365 0.0365 0.0359
0.0359 0.0239 0.0239 0.0224 0.0213 0.0213 0.0177 0.0177 0.0162 0.0162
0.0138 0.0138 0.0117 0.0117 0.0069 0.0069 0.0065 0.0065 0.0065 0.0051
0.0071 0.0071 0.0041 0.0041 0.0043 0.0026 0.0026 0.0014 0.0014 0.0011
0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12491.47916716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.57271843
PAW double counting = 13087.72233536 -12528.58546344
entropy T*S EENTRO = -0.01291560
eigenvalues EBANDS = -3297607.13759860
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3296983.56784902 eV
energy without entropy = -3296983.55493342 energy(sigma->0) = -3296983.56354382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) :-0.8829338E+07 (-0.1160778E+08)
number of electron 136.1330178 magnetization 0.3923002
augmentation part -6.9599635 magnetization 4.5208802
Broyden mixing:
rms(total) = 0.52655E+02 rms(broyden)= 0.52655E+02
rms(prec ) = 0.52684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0236
0.1067 0.1067 0.0729 0.0729 0.0550 0.0550 0.0458 0.0459 0.0459 0.0387
0.0387 0.0254 0.0254 0.0229 0.0229 0.0253 0.0193 0.0193 0.0143 0.0143
0.0143 0.0143 0.0126 0.0126 0.0102 0.0102 0.0068 0.0068 0.0073 0.0057
0.0057 0.0049 0.0049 0.0047 0.0055 0.0039 0.0039 0.0020 0.0018 0.0018
0.0012 0.0012 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12491.31904694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.48968889
PAW double counting = 13129.99101161 -12570.84272089
entropy T*S EENTRO = -0.02051651
eigenvalues EBANDS = -12126945.29675706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12126321.48003983 eV
energy without entropy =-12126321.45952332 energy(sigma->0) =-12126321.47320099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) : 0.9827821E+07 (-0.2180156E+07)
number of electron 136.0856486 magnetization 0.3922474
augmentation part -7.0621493 magnetization 4.1604741
Broyden mixing:
rms(total) = 0.58286E+02 rms(broyden)= 0.58286E+02
rms(prec ) = 0.58314E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0236
0.1099 0.1099 0.0728 0.0728 0.0555 0.0555 0.0473 0.0460 0.0460 0.0408
0.0408 0.0253 0.0258 0.0258 0.0224 0.0224 0.0192 0.0192 0.0143 0.0143
0.0136 0.0136 0.0126 0.0126 0.0116 0.0116 0.0102 0.0102 0.0073 0.0073
0.0069 0.0061 0.0053 0.0038 0.0038 0.0028 0.0028 0.0028 0.0028 0.0022
0.0012 0.0008 0.0008 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12489.97966089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.55078030
PAW double counting = 13116.16226738 -12556.99983434
entropy T*S EENTRO = -0.02148960
eigenvalues EBANDS = -2299125.63060606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298500.52242495 eV
energy without entropy = -2298500.50093535 energy(sigma->0) = -2298500.51526175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) : 0.1390364E+07 (-0.8643429E+06)
number of electron 135.9891851 magnetization 0.3768211
augmentation part -7.1423630 magnetization 9.7711610
Broyden mixing:
rms(total) = 0.98494E+02 rms(broyden)= 0.98494E+02
rms(prec ) = 0.98528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0216
0.1023 0.1023 0.0718 0.0718 0.0401 0.0401 0.0410 0.0361 0.0361 0.0325
0.0266 0.0266 0.0227 0.0227 0.0222 0.0222 0.0156 0.0156 0.0107 0.0090
0.0090 0.0077 0.0077 0.0102 0.0091 0.0091 0.0050 0.0050 0.0054 0.0048
0.0048 0.0041 0.0041 0.0028 0.0028 0.0017 0.0017 0.0009 0.0004 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9032.40989116
-Hartree energ DENC = -12489.87448485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.59914497
PAW double counting = 13128.52020797 -12569.36133998
entropy T*S EENTRO = 0.01840369
eigenvalues EBANDS = -908761.45099235
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -908136.24967163 eV
energy without entropy = -908136.26807533 energy(sigma->0) = -908136.25580620
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----------------------------------------- Iteration 1( 151) ---------------------------------------
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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 = 10 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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