vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.27 06:39:24
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 = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.82 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE B 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 3 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.403 0.332 0.277- 2 1.90 20 2.29 3 2.29 10 2.41 9 2.58 16 2.59
2 0.487 0.385 0.059- 1 1.90 4 2.31 5 2.37 9 2.39
3 0.580 0.306 0.598- 38 1.58 25 2.10 4 2.26 1 2.29 13 2.38 12 2.46 9 2.60
4 0.696 0.381 0.752- 9 2.14 3 2.26 2 2.31
5 0.342 0.456 0.254- 17 2.23 2 2.37 6 2.52 9 2.59
6 0.503 0.537 0.116- 5 2.52
7 0.134 0.370 0.818- 22 1.00 16 1.14 31 1.72 14 2.32 20 2.58 9 2.65
8 0.911 0.456 0.501- 11 0.24 17 2.18 22 2.52 19 2.56
9 0.438 0.399 0.628- 4 2.14 2 2.39 1 2.58 22 2.59 5 2.59 3 2.60 7 2.65
10 0.341 0.238 0.244- 26 2.05 15 2.29 12 2.35 1 2.41
11 0.911 0.455 0.546- 8 0.24 17 2.29 22 2.37 19 2.59
12 0.548 0.240 0.926- 33 1.66 27 1.75 10 2.35 3 2.46
13 0.845 0.272 0.434- 25 1.28 38 1.66 3 2.38 15 2.65
14 0.933 0.309 0.962- 31 1.19 25 1.89 16 2.23 7 2.32
15 0.175 0.262 0.577- 32 1.66 26 1.70 10 2.29 16 2.48 13 2.65
16 0.208 0.333 0.887- 7 1.14 31 1.25 22 2.09 14 2.23 20 2.45 15 2.48 1 2.59
17 0.112 0.506 0.346- 19 1.64 8 2.18 18 2.18 5 2.23 11 2.29
18 0.160 0.539 0.712- 19 1.71 17 2.18
19 0.004 0.553 0.494- 17 1.64 18 1.71 8 2.56 11 2.59
20 0.132 0.369 0.294- 31 2.02 1 2.29 16 2.45 7 2.58
21 0.785 0.168 0.220- 28 1.76
22 0.120 0.408 0.785- 7 1.00 16 2.09 11 2.37 8 2.52 9 2.59
23 0.081 0.180 0.943- 29 1.98
24 0.794 0.622 0.530-
25 0.838 0.283 0.664- 13 1.28 14 1.89 3 2.10
26 0.349 0.221 0.614- 33 1.24 15 1.70 10 2.05
27 0.561 0.173 0.857- 12 1.75
28 0.773 0.123 0.462- 34 1.24 21 1.76
29 0.078 0.102 0.899- 35 1.25 23 1.98
30 0.854 0.988 0.406-
31 0.080 0.319 0.014- 14 1.19 16 1.25 7 1.72 20 2.02
32 0.179 0.197 0.628- 15 1.66
33 0.423 0.196 0.779- 26 1.24 12 1.66
34 0.667 0.144 0.604- 28 1.24
35 0.939 0.078 0.866- 29 1.25
36 0.265 0.580 0.958-
37 0.569 0.606 0.999-
38 0.684 0.312 0.348- 3 1.58 13 1.66
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 .
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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.403470660 0.331503390 0.277053200
0.486975810 0.384630280 0.058689970
0.579913620 0.306391010 0.597845160
0.695805210 0.381485890 0.752437770
0.341851320 0.455869460 0.254422570
0.502847980 0.537460580 0.115910770
0.134452650 0.369718860 0.817943000
0.910589490 0.455618070 0.501361880
0.437755540 0.399223900 0.628349650
0.340503420 0.238469270 0.243832310
0.911321780 0.454775090 0.545703160
0.547999210 0.239811260 0.925563790
0.845119980 0.272108870 0.434169590
0.932670150 0.309047350 0.962148690
0.174671970 0.262079910 0.576994820
0.207609380 0.333346640 0.887067780
0.112423790 0.506348630 0.346231070
0.159572240 0.539498760 0.712156040
0.004488760 0.552518970 0.493847770
0.132251680 0.369000930 0.294455360
0.785493060 0.168362600 0.219536950
0.120235390 0.408493430 0.785452400
0.080816310 0.179612200 0.942859900
0.794445730 0.621932200 0.530282470
0.838283500 0.283256250 0.663957930
0.348974050 0.221396010 0.613844040
0.560778580 0.172571340 0.856827880
0.772734340 0.122629760 0.462439400
0.078410500 0.102120670 0.898619160
0.854102720 0.988139790 0.406025140
0.079646570 0.319110750 0.013768940
0.178575500 0.197399380 0.628057320
0.423458490 0.196309400 0.779150350
0.667472590 0.144221990 0.604101130
0.938518580 0.077800250 0.866040580
0.265136350 0.579707640 0.957501880
0.568905170 0.606229250 0.999120990
0.683738770 0.311844910 0.348228270
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
36 36
37 37
38 38
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
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 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
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 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 93
number of dos NEDOS = 301 number of ions NIONS = 38
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 23 7 1 7
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 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 = 1 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 41.30 8.84*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 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 144.0000 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 = 0.27E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 27.67 186.76
Fermi-wavevector in a.u.,A,eV,Ry = 0.843803 1.594556 9.687392 0.712003
Thomas-Fermi vector in A = 1.958729
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
non-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 21
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.40347066 0.33150339 0.27705320
0.48697581 0.38463028 0.05868997
0.57991362 0.30639101 0.59784516
0.69580521 0.38148589 0.75243777
0.34185132 0.45586946 0.25442257
0.50284798 0.53746058 0.11591077
0.13445265 0.36971886 0.81794300
0.91058949 0.45561807 0.50136188
0.43775554 0.39922390 0.62834965
0.34050342 0.23846927 0.24383231
0.91132178 0.45477509 0.54570316
0.54799921 0.23981126 0.92556379
0.84511998 0.27210887 0.43416959
0.93267015 0.30904735 0.96214869
0.17467197 0.26207991 0.57699482
0.20760938 0.33334664 0.88706778
0.11242379 0.50634863 0.34623107
0.15957224 0.53949876 0.71215604
0.00448876 0.55251897 0.49384777
0.13225168 0.36900093 0.29445536
0.78549306 0.16836260 0.21953695
0.12023539 0.40849343 0.78545240
0.08081631 0.17961220 0.94285990
0.79444573 0.62193220 0.53028247
0.83828350 0.28325625 0.66395793
0.34897405 0.22139601 0.61384404
0.56077858 0.17257134 0.85682788
0.77273434 0.12262976 0.46243940
0.07841050 0.10212067 0.89861916
0.85410272 0.98813979 0.40602514
0.07964657 0.31911075 0.01376894
0.17857550 0.19739938 0.62805732
0.42345849 0.19630940 0.77915035
0.66747259 0.14422199 0.60410113
0.93851858 0.07780025 0.86604058
0.26513635 0.57970764 0.95750188
0.56890517 0.60622925 0.99912099
0.68373877 0.31184491 0.34822827
position of ions in cartesian coordinates (Angst):
3.09183601 8.39572116 1.50124878
3.73174433 9.74122340 0.31801923
4.44393606 7.75972000 3.23950172
5.33202490 9.66158795 4.07718187
2.61964085 11.54544112 1.37862177
3.85337436 13.61183414 0.62807758
1.03032410 9.36357379 4.43213048
6.97793832 11.53907436 2.71669452
3.35456448 10.11082434 3.40479426
2.60931176 6.03952043 1.32123707
6.98354993 11.51772488 2.95696351
4.19937275 6.07350793 5.01528772
6.47623892 6.89148366 2.35260437
7.14714463 7.82699500 5.21352776
1.33852877 6.63748822 3.12652144
1.59093144 8.44240367 4.80669208
0.86151475 12.82388667 1.87609806
1.22281803 13.66345350 3.85891008
0.03439782 13.99320594 2.67597834
1.01345785 9.34539135 1.59554465
6.01931187 4.26398488 1.18958950
0.92137582 10.34558631 4.25607594
0.61930347 4.54889450 5.10900894
6.08791707 15.75117928 2.87340450
6.42385029 7.17380444 3.59774236
2.67422304 5.60711963 3.32619373
4.29730234 4.37057627 4.64283326
5.92154052 3.10574583 2.50578801
0.60086750 2.58632851 4.86928474
6.54507455 25.02582595 2.20010000
0.61033963 8.08186268 0.07460879
1.36844191 4.99937618 3.40321024
3.24500475 4.97177113 4.22192746
5.11490920 3.65259496 3.27340051
7.19196173 1.97038469 4.69275347
2.03176636 14.68179163 5.18834841
4.35957721 15.35348323 5.41386697
5.23955857 7.89784656 1.88692015
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 120073. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3702. kBytes
fftplans : 13813. kBytes
grid : 33921. kBytes
one-center: 116. kBytes
wavefun : 38521. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 144.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1441
Maximum index for augmentation-charges 1569 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 762
total energy-change (2. order) : 0.1802744E+04 (-0.4889301E+04)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22481.89484656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73647248
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = -0.00890183
eigenvalues EBANDS = -196.87964237
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1802.74386785 eV
energy without entropy = 1802.75276968 energy(sigma->0) = 1802.74683512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.9660746E+03 (-0.9272832E+03)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22481.89484656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73647248
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.02486769
eigenvalues EBANDS = -1162.98798366
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 836.66929607 eV
energy without entropy = 836.64442838 energy(sigma->0) = 836.66100684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1218
total energy-change (2. order) :-0.2001412E+03 (-0.1871904E+03)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22481.89484656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73647248
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = -0.02038873
eigenvalues EBANDS = -1363.08391626
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.52810705 eV
energy without entropy = 636.54849579 energy(sigma->0) = 636.53490330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.1506854E+02 (-0.1470484E+02)
number of electron 144.0000000 magnetization
augmentation part 144.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22481.89484656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73647248
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.02356518
eigenvalues EBANDS = -1378.19641370
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.45956353 eV
energy without entropy = 621.43599835 energy(sigma->0) = 621.45170847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) :-0.5137086E+00 (-0.5115095E+00)
number of electron 144.0000006 magnetization
augmentation part -0.0009680 magnetization
Broyden mixing:
rms(total) = 0.11969E+03 rms(broyden)= 0.11969E+03
rms(prec ) = 0.11974E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22481.89484656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3.73647248
PAW double counting = 4511.13178693 -4118.28382416
entropy T*S EENTRO = 0.02682912
eigenvalues EBANDS = -1378.71338623
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.94585494 eV
energy without entropy = 620.91902582 energy(sigma->0) = 620.93691190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.3985488E+02 (-0.1308027E+03)
number of electron 143.9999966 magnetization
augmentation part -2.9557901 magnetization
Broyden mixing:
rms(total) = 0.33406E+02 rms(broyden)= 0.33405E+02
rms(prec ) = 0.33875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7853
0.7853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22667.86586704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.64987367
PAW double counting = 1753722.32671839 -1753335.03656128
entropy T*S EENTRO = 0.01125732
eigenvalues EBANDS = -1242.93727390
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 581.09097051 eV
energy without entropy = 581.07971319 energy(sigma->0) = 581.08721807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1311
total energy-change (2. order) :-0.3967750E+02 (-0.1979447E+03)
number of electron 144.0000029 magnetization
augmentation part -2.3296456 magnetization
Broyden mixing:
rms(total) = 0.41136E+02 rms(broyden)= 0.41135E+02
rms(prec ) = 0.42085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
0.9194 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23057.22571580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.08379541
PAW double counting = 1048482.20737537 -1048094.74429954
entropy T*S EENTRO = -0.03999163
eigenvalues EBANDS = -885.81051372
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 541.41347343 eV
energy without entropy = 541.45346506 energy(sigma->0) = 541.42680398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.1505793E+03 (-0.9662436E+02)
number of electron 144.0000017 magnetization
augmentation part -0.0836332 magnetization
Broyden mixing:
rms(total) = 0.22076E+02 rms(broyden)= 0.22076E+02
rms(prec ) = 0.22190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4095
0.9186 0.2838 0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22774.76435695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.79830249
PAW double counting = 1280432.99384375 -1280044.92527956
entropy T*S EENTRO = -0.02269934
eigenvalues EBANDS = -1016.02989867
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 691.99273507 eV
energy without entropy = 692.01543441 energy(sigma->0) = 692.00030151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.2771289E+02 (-0.2710368E+02)
number of electron 144.0000015 magnetization
augmentation part 0.4670656 magnetization
Broyden mixing:
rms(total) = 0.20689E+02 rms(broyden)= 0.20689E+02
rms(prec ) = 0.20836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3133
0.9168 0.2795 0.0409 0.0160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22773.47729189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.86031389
PAW double counting = 1281611.61545287 -1281223.55657887
entropy T*S EENTRO = -0.00630777
eigenvalues EBANDS = -1045.09856997
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.27984160 eV
energy without entropy = 664.28614937 energy(sigma->0) = 664.28194419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.6770052E+00 (-0.1215615E+01)
number of electron 144.0000015 magnetization
augmentation part 0.4981592 magnetization
Broyden mixing:
rms(total) = 0.21337E+02 rms(broyden)= 0.21337E+02
rms(prec ) = 0.21482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3065
0.9489 0.2958 0.1005 0.1005 0.0867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22775.69093330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.02922354
PAW double counting = 1280892.04555933 -1280504.05207794
entropy T*S EENTRO = -0.00466360
eigenvalues EBANDS = -1043.66709495
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.60283644 eV
energy without entropy = 663.60750004 energy(sigma->0) = 663.60439097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.2326812E+01 (-0.6282315E-01)
number of electron 144.0000016 magnetization
augmentation part 0.5030539 magnetization
Broyden mixing:
rms(total) = 0.21002E+02 rms(broyden)= 0.21002E+02
rms(prec ) = 0.21162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3863
0.9807 0.3418 0.3418 0.1803 0.2883 0.1850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22779.54335508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.08413757
PAW double counting = 1296363.16506520 -1295975.26130401
entropy T*S EENTRO = 0.00384152
eigenvalues EBANDS = -1042.11518429
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.27602425 eV
energy without entropy = 661.27218273 energy(sigma->0) = 661.27474375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.9936874E+01 (-0.6899403E+00)
number of electron 144.0000017 magnetization
augmentation part 0.5368999 magnetization
Broyden mixing:
rms(total) = 0.13655E+02 rms(broyden)= 0.13655E+02
rms(prec ) = 0.14119E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4470
0.9798 0.5775 0.5775 0.1948 0.3927 0.2035 0.2035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22793.57433715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.76808466
PAW double counting = 1214635.94374230 -1214247.78205925
entropy T*S EENTRO = 0.02011593
eigenvalues EBANDS = -1038.97921985
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.33914999 eV
energy without entropy = 651.31903407 energy(sigma->0) = 651.33244468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.3674769E+02 (-0.4698510E+01)
number of electron 144.0000007 magnetization
augmentation part 0.0442838 magnetization
Broyden mixing:
rms(total) = 0.16220E+02 rms(broyden)= 0.16219E+02
rms(prec ) = 0.16460E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
1.0452 0.8091 0.8091 0.1978 0.4690 0.4690 0.2344 0.2344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22659.55354500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.07118488
PAW double counting = 872185.83121583 -871796.20382160
entropy T*S EENTRO = -0.00855585
eigenvalues EBANDS = -1139.99246193
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 688.08683969 eV
energy without entropy = 688.09539554 energy(sigma->0) = 688.08969164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.1275096E+03 (-0.3416900E+02)
number of electron 143.9999951 magnetization
augmentation part -1.9161389 magnetization
Broyden mixing:
rms(total) = 0.37634E+02 rms(broyden)= 0.37633E+02
rms(prec ) = 0.38090E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4974
1.1787 0.7978 0.7978 0.1980 0.4343 0.3469 0.3469 0.1883 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22410.84196691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.10724259
PAW double counting = 458713.62852114 -458320.14974822
entropy T*S EENTRO = -0.00403047
eigenvalues EBANDS = -1520.10561184
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 560.57722964 eV
energy without entropy = 560.58126011 energy(sigma->0) = 560.57857313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.3497485E+01 (-0.7508254E+01)
number of electron 143.9999944 magnetization
augmentation part -1.3617508 magnetization
Broyden mixing:
rms(total) = 0.42006E+02 rms(broyden)= 0.42006E+02
rms(prec ) = 0.42431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
1.1790 0.7931 0.7931 0.1981 0.4152 0.4152 0.2356 0.2356 0.2807 0.2807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22347.83665127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.15120177
PAW double counting = 416507.69141444 -416112.73816827
entropy T*S EENTRO = -0.02288979
eigenvalues EBANDS = -1585.10798563
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 557.07974461 eV
energy without entropy = 557.10263440 energy(sigma->0) = 557.08737454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) : 0.2116520E+02 (-0.5938986E+00)
number of electron 143.9999943 magnetization
augmentation part -1.3029808 magnetization
Broyden mixing:
rms(total) = 0.40343E+02 rms(broyden)= 0.40343E+02
rms(prec ) = 0.40782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
1.2282 1.0036 1.0036 0.6392 0.6392 0.1982 0.6163 0.4553 0.4553 0.2212
0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22345.20642970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.47527674
PAW double counting = 453582.49299174 -453187.44990324
entropy T*S EENTRO = -0.03002286
eigenvalues EBANDS = -1564.97979102
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 578.24494501 eV
energy without entropy = 578.27496787 energy(sigma->0) = 578.25495263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1013613E+02 (-0.4876860E+02)
number of electron 143.9999990 magnetization
augmentation part 1.5451006 magnetization
Broyden mixing:
rms(total) = 0.31231E+02 rms(broyden)= 0.31231E+02
rms(prec ) = 0.31721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
0.9644 0.9644 1.0976 1.0069 1.0069 0.1982 0.5218 0.5218 0.4723 0.4723
0.2217 0.2217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22354.14081605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -0.58687813
PAW double counting = 645969.03391932 -645572.76496742
entropy T*S EENTRO = -0.01127967
eigenvalues EBANDS = -1558.36398740
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 568.10881401 eV
energy without entropy = 568.12009368 energy(sigma->0) = 568.11257390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) :-0.5469352E+02 (-0.2507540E+02)
number of electron 143.9999994 magnetization
augmentation part 0.9787530 magnetization
Broyden mixing:
rms(total) = 0.43702E+02 rms(broyden)= 0.43701E+02
rms(prec ) = 0.43978E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
1.1293 1.1293 1.0054 1.0054 1.0060 0.1982 0.5126 0.5126 0.5039 0.2216
0.2216 0.3619 0.2771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22117.87745852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.53995166
PAW double counting = 531929.58892297 -531530.36248255
entropy T*S EENTRO = 0.04050307
eigenvalues EBANDS = -1850.37706385
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.41529281 eV
energy without entropy = 513.37478974 energy(sigma->0) = 513.40179179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.3727962E+02 (-0.6331559E+01)
number of electron 143.9999986 magnetization
augmentation part 2.3393164 magnetization
Broyden mixing:
rms(total) = 0.44418E+02 rms(broyden)= 0.44418E+02
rms(prec ) = 0.44674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
1.2841 1.2841 0.9625 0.9625 0.9771 0.1982 0.5080 0.5080 0.5094 0.3435
0.2216 0.2216 0.2020 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22068.24347529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -5.49647575
PAW double counting = 592581.62330689 -592181.59461039
entropy T*S EENTRO = -0.02186743
eigenvalues EBANDS = -1935.07402616
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.13567522 eV
energy without entropy = 476.15754264 energy(sigma->0) = 476.14296436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3092608E+02 (-0.7055399E+00)
number of electron 143.9999985 magnetization
augmentation part 2.5016935 magnetization
Broyden mixing:
rms(total) = 0.44859E+02 rms(broyden)= 0.44859E+02
rms(prec ) = 0.45152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5944
1.3115 1.3115 0.9512 0.9512 0.9996 0.1982 0.4957 0.4957 0.5373 0.2216
0.2216 0.3198 0.3198 0.2904 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22022.44563593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.75946070
PAW double counting = 616181.18972564 -615780.63632532
entropy T*S EENTRO = 0.00818013
eigenvalues EBANDS = -2011.08971272
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.20959445 eV
energy without entropy = 445.20141431 energy(sigma->0) = 445.20686774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3401640E+02 (-0.3997435E+00)
number of electron 143.9999984 magnetization
augmentation part 2.6342041 magnetization
Broyden mixing:
rms(total) = 0.46381E+02 rms(broyden)= 0.46381E+02
rms(prec ) = 0.46703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6068
1.2479 1.2479 0.9591 0.9591 1.0244 0.5598 0.1982 0.5933 0.4781 0.4781
0.4111 0.4111 0.2216 0.2216 0.3486 0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21981.46198902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -7.72069252
PAW double counting = 621057.35958128 -620656.31972970
entropy T*S EENTRO = 0.01986856
eigenvalues EBANDS = -2085.62667250
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.19318945 eV
energy without entropy = 411.17332089 energy(sigma->0) = 411.18656660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.2281818E+02 (-0.1439549E+00)
number of electron 143.9999985 magnetization
augmentation part 2.5654766 magnetization
Broyden mixing:
rms(total) = 0.45624E+02 rms(broyden)= 0.45624E+02
rms(prec ) = 0.45924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
1.4043 1.1271 1.1271 0.9793 0.9793 0.9837 0.1982 0.5528 0.5528 0.5495
0.5495 0.4997 0.2216 0.2216 0.4132 0.3729 0.3729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22007.63002991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.96247520
PAW double counting = 612155.89119351 -611755.14806852
entropy T*S EENTRO = 0.00843862
eigenvalues EBANDS = -2037.09051301
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.01136883 eV
energy without entropy = 434.00293021 energy(sigma->0) = 434.00855596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.9869964E+02 (-0.3178692E+01)
number of electron 143.9999987 magnetization
augmentation part 2.0398926 magnetization
Broyden mixing:
rms(total) = 0.44160E+02 rms(broyden)= 0.44160E+02
rms(prec ) = 0.44357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6761
1.7528 1.3278 1.3278 0.9210 0.9210 0.8842 0.1982 0.6215 0.6215 0.5499
0.5499 0.5970 0.3605 0.3605 0.2216 0.2216 0.3812 0.3526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22145.66210124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.06418987
PAW double counting = 550819.68515520 -550420.43610468
entropy T*S EENTRO = -0.01598367
eigenvalues EBANDS = -1803.73859068
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.71100841 eV
energy without entropy = 532.72699208 energy(sigma->0) = 532.71633630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.1955374E+02 (-0.1026015E+01)
number of electron 143.9999992 magnetization
augmentation part 1.2184432 magnetization
Broyden mixing:
rms(total) = 0.44979E+02 rms(broyden)= 0.44979E+02
rms(prec ) = 0.45176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
1.9107 1.3499 1.3499 0.9053 0.9053 0.8961 0.6270 0.6270 0.1982 0.5515
0.5515 0.5277 0.4457 0.3133 0.3133 0.2216 0.2216 0.2802 0.2802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22174.04791001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.06802674
PAW double counting = 555494.91366459 -555096.01723742
entropy T*S EENTRO = -0.08095158
eigenvalues EBANDS = -1756.37760943
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 552.26475275 eV
energy without entropy = 552.34570433 energy(sigma->0) = 552.29173661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) : 0.3061321E+02 (-0.1424133E+01)
number of electron 143.9999994 magnetization
augmentation part 1.7091831 magnetization
Broyden mixing:
rms(total) = 0.41879E+02 rms(broyden)= 0.41879E+02
rms(prec ) = 0.42023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7503
3.0835 1.2676 1.2676 0.9723 0.9723 0.9403 0.8068 0.8068 0.1982 0.5770
0.5770 0.5145 0.5145 0.5254 0.4325 0.4325 0.2216 0.2216 0.3373 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22248.25087560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 0.25525945
PAW double counting = 576908.60677311 -576510.37785394
entropy T*S EENTRO = 0.00023879
eigenvalues EBANDS = -1652.29840343
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 582.87796172 eV
energy without entropy = 582.87772294 energy(sigma->0) = 582.87788213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.5256638E+02 (-0.8580761E+01)
number of electron 144.0000009 magnetization
augmentation part 1.0547540 magnetization
Broyden mixing:
rms(total) = 0.39951E+02 rms(broyden)= 0.39951E+02
rms(prec ) = 0.40044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7879
3.8212 1.4687 1.4687 1.0312 1.0312 0.8119 0.8119 0.8604 0.1982 0.5484
0.5484 0.5246 0.5246 0.5842 0.4150 0.4150 0.2216 0.2216 0.3699 0.3346
0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22504.52289184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.56562173
PAW double counting = 535098.71706570 -534702.44653703
entropy T*S EENTRO = 0.01076278
eigenvalues EBANDS = -1348.82250465
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.44434004 eV
energy without entropy = 635.43357726 energy(sigma->0) = 635.44075245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.2338097E+02 (-0.7628862E+01)
number of electron 144.0000028 magnetization
augmentation part -0.4144994 magnetization
Broyden mixing:
rms(total) = 0.38796E+02 rms(broyden)= 0.38796E+02
rms(prec ) = 0.38843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7525
3.7993 1.4905 1.4905 1.0221 1.0221 0.8068 0.8068 0.8420 0.1982 0.5496
0.5496 0.5274 0.5274 0.5871 0.4119 0.4119 0.2216 0.2216 0.3361 0.3361
0.3356 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22708.20473905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.93097897
PAW double counting = 474097.83626787 -473703.73885089
entropy T*S EENTRO = 0.01354049
eigenvalues EBANDS = -1126.95470868
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.82531206 eV
energy without entropy = 658.81177157 energy(sigma->0) = 658.82079856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.7671665E+00 (-0.1229589E+01)
number of electron 144.0000027 magnetization
augmentation part -0.5692445 magnetization
Broyden mixing:
rms(total) = 0.39826E+02 rms(broyden)= 0.39826E+02
rms(prec ) = 0.39870E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
3.6833 1.4508 1.4508 1.0091 1.0091 0.8025 0.8025 0.8651 0.1982 0.5562
0.5562 0.5536 0.5536 0.5531 0.4156 0.4156 0.2216 0.2216 0.3402 0.3402
0.2977 0.1312 0.1312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22705.17216786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.73226740
PAW double counting = 473745.38988430 -473351.24300427
entropy T*S EENTRO = 0.00669019
eigenvalues EBANDS = -1130.59834751
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.05814559 eV
energy without entropy = 658.05145540 energy(sigma->0) = 658.05591553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1047
total energy-change (2. order) :-0.9515192E+01 (-0.6051826E+00)
number of electron 144.0000021 magnetization
augmentation part -0.1180091 magnetization
Broyden mixing:
rms(total) = 0.40067E+02 rms(broyden)= 0.40067E+02
rms(prec ) = 0.40117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
3.5183 1.4393 1.4393 1.0528 1.0528 0.8139 0.8139 0.8815 0.1982 0.5517
0.5517 0.5557 0.5557 0.5496 0.4201 0.4201 0.2216 0.2216 0.3388 0.3388
0.3366 0.3124 0.2179 0.2179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22662.44938575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.23960566
PAW double counting = 482721.17747984 -482326.52759005
entropy T*S EENTRO = -0.00557130
eigenvalues EBANDS = -1180.83440793
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 648.54295382 eV
energy without entropy = 648.54852512 energy(sigma->0) = 648.54481092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.2429772E+01 (-0.5570473E+00)
number of electron 144.0000015 magnetization
augmentation part 0.3379016 magnetization
Broyden mixing:
rms(total) = 0.39184E+02 rms(broyden)= 0.39184E+02
rms(prec ) = 0.39250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
3.9017 1.4066 1.4066 1.1487 1.1487 0.8285 0.8285 0.5368 0.8735 0.1982
0.5642 0.5642 0.6170 0.6170 0.5533 0.3896 0.3896 0.3991 0.3991 0.2216
0.2216 0.3393 0.3393 0.2405 0.2405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22611.24532971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.36810657
PAW double counting = 501039.54014786 -500644.47046252
entropy T*S EENTRO = 0.03407704
eigenvalues EBANDS = -1229.19663721
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 650.97272538 eV
energy without entropy = 650.93864834 energy(sigma->0) = 650.96136636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1540716E+02 (-0.5198102E+01)
number of electron 144.0000033 magnetization
augmentation part -0.9568635 magnetization
Broyden mixing:
rms(total) = 0.38783E+02 rms(broyden)= 0.38783E+02
rms(prec ) = 0.38830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7074
3.8755 1.4051 1.4051 1.1390 1.1390 0.8280 0.8280 0.4741 0.8720 0.1982
0.5623 0.5623 0.6162 0.6162 0.5525 0.3941 0.3941 0.4053 0.4053 0.2216
0.2216 0.3392 0.3392 0.2360 0.2360 0.1258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22753.67804985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.56818924
PAW double counting = 478222.69685753 -477829.68242482
entropy T*S EENTRO = 0.00851991
eigenvalues EBANDS = -1076.47602527
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.37989009 eV
energy without entropy = 666.37137018 energy(sigma->0) = 666.37705012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) :-0.1090625E+01 (-0.1211186E+01)
number of electron 144.0000034 magnetization
augmentation part -1.2434511 magnetization
Broyden mixing:
rms(total) = 0.39187E+02 rms(broyden)= 0.39187E+02
rms(prec ) = 0.39235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6994
3.8523 1.3993 1.3993 1.1396 1.1396 0.8251 0.8251 0.6016 0.8709 0.1982
0.5639 0.5639 0.6015 0.6015 0.5398 0.4005 0.4005 0.4053 0.4053 0.2216
0.2216 0.3392 0.3392 0.2920 0.2920 0.2226 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22764.88785007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.18805237
PAW double counting = 479719.86292845 -479327.04028484
entropy T*S EENTRO = 0.00708768
eigenvalues EBANDS = -1066.78349192
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 665.28926501 eV
energy without entropy = 665.28217733 energy(sigma->0) = 665.28690245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1410197E+01 (-0.6369501E-01)
number of electron 144.0000033 magnetization
augmentation part -1.2466792 magnetization
Broyden mixing:
rms(total) = 0.39309E+02 rms(broyden)= 0.39309E+02
rms(prec ) = 0.39357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
3.9593 1.4123 1.4123 1.1511 1.1511 0.6833 0.6833 0.8320 0.8320 0.8732
0.1982 0.6129 0.6129 0.5671 0.5671 0.5238 0.4088 0.4088 0.4115 0.4115
0.2216 0.2216 0.3391 0.3391 0.3745 0.3745 0.2363 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22761.16083126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.09859061
PAW double counting = 482825.43395150 -482432.75261885
entropy T*S EENTRO = 0.00790939
eigenvalues EBANDS = -1068.87036304
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.69946169 eV
energy without entropy = 666.69155231 energy(sigma->0) = 666.69682523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) :-0.3184131E+01 (-0.4196558E-01)
number of electron 144.0000034 magnetization
augmentation part -1.2778224 magnetization
Broyden mixing:
rms(total) = 0.39961E+02 rms(broyden)= 0.39961E+02
rms(prec ) = 0.40009E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7107
3.3385 1.4206 1.4206 1.0103 0.9386 0.9386 1.0062 1.0062 0.8143 0.8143
0.8723 0.1982 0.6213 0.6213 0.5569 0.5569 0.5263 0.3739 0.3739 0.2216
0.2216 0.4075 0.4075 0.3952 0.3952 0.3387 0.3387 0.2371 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22777.72876913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.36972942
PAW double counting = 472178.12975332 -471785.32818168
entropy T*S EENTRO = 0.01355344
eigenvalues EBANDS = -1055.88357780
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.51533091 eV
energy without entropy = 663.50177748 energy(sigma->0) = 663.51081310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1056546E+02 (-0.2218540E+01)
number of electron 144.0000021 magnetization
augmentation part -0.6416491 magnetization
Broyden mixing:
rms(total) = 0.41042E+02 rms(broyden)= 0.41042E+02
rms(prec ) = 0.41079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7308
2.6391 1.4322 1.3594 1.3594 1.4761 1.4761 0.9629 0.9629 0.8361 0.8361
0.8633 0.1982 0.6997 0.6997 0.5536 0.5536 0.5943 0.4939 0.4103 0.4103
0.4321 0.4321 0.2216 0.2216 0.3400 0.3400 0.3227 0.3227 0.2367 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22608.87705021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.15146253
PAW double counting = 528218.86055804 -527825.11872127
entropy T*S EENTRO = 0.00967165
eigenvalues EBANDS = -1210.88795512
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 674.08078898 eV
energy without entropy = 674.07111733 energy(sigma->0) = 674.07756510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.5850066E+01 (-0.3870330E+01)
number of electron 143.9999972 magnetization
augmentation part -2.4923233 magnetization
Broyden mixing:
rms(total) = 0.39427E+02 rms(broyden)= 0.39427E+02
rms(prec ) = 0.39513E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7059
2.5592 1.4617 1.3274 1.3274 1.3633 1.3633 0.9882 0.9882 0.8418 0.8418
0.9700 0.7075 0.7075 0.1982 0.5533 0.5533 0.6119 0.4097 0.4097 0.4321
0.4321 0.4551 0.3938 0.3391 0.3391 0.2216 0.2216 0.2366 0.2366 0.1951
0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22566.06736112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.65234314
PAW double counting = 657658.99041689 -657266.05129895
entropy T*S EENTRO = -0.00093465
eigenvalues EBANDS = -1264.23526584
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.23072282 eV
energy without entropy = 668.23165747 energy(sigma->0) = 668.23103437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) :-0.1394478E+01 (-0.1297011E+01)
number of electron 144.0000019 magnetization
augmentation part -0.8019877 magnetization
Broyden mixing:
rms(total) = 0.38863E+02 rms(broyden)= 0.38863E+02
rms(prec ) = 0.38917E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7060
2.3011 1.6356 1.5051 1.5051 1.1601 1.1601 1.2030 1.2030 0.8489 0.8489
0.7908 0.7271 0.7271 0.1982 0.5476 0.5476 0.5706 0.5706 0.5063 0.4308
0.4308 0.4080 0.4080 0.3370 0.3370 0.2366 0.2366 0.2216 0.2216 0.2577
0.2577 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22491.64063803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.27792143
PAW double counting = 715800.64528814 -715406.73045362
entropy T*S EENTRO = -0.01543783
eigenvalues EBANDS = -1336.64325825
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.83624519 eV
energy without entropy = 666.85168302 energy(sigma->0) = 666.84139113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1726152E+02 (-0.1542714E+01)
number of electron 144.0000024 magnetization
augmentation part -0.5009989 magnetization
Broyden mixing:
rms(total) = 0.38658E+02 rms(broyden)= 0.38658E+02
rms(prec ) = 0.38728E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6997
1.9388 1.9388 1.5883 1.1940 1.1940 1.2499 1.2499 1.4002 0.8503 0.8503
0.8083 0.1982 0.6957 0.6957 0.6149 0.6149 0.5466 0.5466 0.4942 0.4337
0.4337 0.4019 0.4019 0.3550 0.3550 0.3409 0.3409 0.2216 0.2216 0.2367
0.2367 0.2208 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22472.47483929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.51706635
PAW double counting = 758412.50400804 -758017.75100313
entropy T*S EENTRO = 0.00195138
eigenvalues EBANDS = -1373.16528408
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 649.57472262 eV
energy without entropy = 649.57277124 energy(sigma->0) = 649.57407216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.9121658E+01 (-0.2462819E+00)
number of electron 144.0000025 magnetization
augmentation part -0.3577817 magnetization
Broyden mixing:
rms(total) = 0.38668E+02 rms(broyden)= 0.38668E+02
rms(prec ) = 0.38751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
1.9324 1.9324 1.5914 1.2136 1.2136 1.4041 1.2383 1.2383 0.8482 0.8482
0.8365 0.7043 0.7043 0.1982 0.5588 0.5588 0.4910 0.4910 0.4928 0.4691
0.4691 0.4286 0.4286 0.4203 0.4203 0.3370 0.3370 0.2216 0.2216 0.2367
0.2367 0.2739 0.2345 0.2345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22462.48629919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.72926683
PAW double counting = 795758.98825083 -795363.76879406
entropy T*S EENTRO = 0.02826434
eigenvalues EBANDS = -1391.98044728
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.45306482 eV
energy without entropy = 640.42480048 energy(sigma->0) = 640.44364338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) :-0.2566432E+01 (-0.7497701E-01)
number of electron 144.0000024 magnetization
augmentation part -0.2280495 magnetization
Broyden mixing:
rms(total) = 0.38622E+02 rms(broyden)= 0.38622E+02
rms(prec ) = 0.38711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
1.9408 1.9408 1.5086 1.5086 1.2069 1.2069 1.2311 1.2311 0.8487 0.8487
0.8338 0.1982 0.7013 0.7013 0.4345 0.4345 0.5449 0.5449 0.5568 0.5568
0.4880 0.4303 0.4303 0.4046 0.4046 0.2367 0.2367 0.3371 0.3371 0.2216
0.2216 0.3042 0.3042 0.2363 0.2363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22450.36327078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.03240815
PAW double counting = 800560.65467645 -800165.18605977
entropy T*S EENTRO = 0.03958187
eigenvalues EBANDS = -1406.23352632
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.88663294 eV
energy without entropy = 637.84705106 energy(sigma->0) = 637.87343898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1589582E+01 (-0.1769284E-01)
number of electron 144.0000025 magnetization
augmentation part -0.2783030 magnetization
Broyden mixing:
rms(total) = 0.38474E+02 rms(broyden)= 0.38474E+02
rms(prec ) = 0.38560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.0949 1.7135 1.8783 1.2441 1.2441 1.2147 1.2147 1.2482 0.7128 0.8474
0.8474 0.8462 0.1982 0.6977 0.6977 0.6033 0.6033 0.5501 0.5501 0.5788
0.5788 0.4070 0.4070 0.4306 0.4306 0.4618 0.4618 0.3366 0.3366 0.2216
0.2216 0.3154 0.2367 0.2367 0.2350 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22459.23732796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.24984440
PAW double counting = 798884.52944409 -798489.07449393
entropy T*S EENTRO = 0.03022748
eigenvalues EBANDS = -1399.14346654
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.29705090 eV
energy without entropy = 636.26682342 energy(sigma->0) = 636.28697507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1761556E+01 (-0.1089184E-01)
number of electron 144.0000025 magnetization
augmentation part -0.3158483 magnetization
Broyden mixing:
rms(total) = 0.38554E+02 rms(broyden)= 0.38554E+02
rms(prec ) = 0.38640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6816
1.9187 1.9187 1.8720 1.2208 1.2208 1.2246 1.2246 1.2526 0.8481 0.8481
0.8461 0.7035 0.7035 0.5883 0.5883 0.4052 0.4052 0.1982 0.5511 0.5511
0.5714 0.5714 0.4697 0.4697 0.4305 0.4305 0.4073 0.4073 0.3366 0.3366
0.2216 0.2216 0.3120 0.2367 0.2367 0.2350 0.2350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22452.46719761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.53668360
PAW double counting = 798258.28406043 -797862.91009564
entropy T*S EENTRO = 0.02781211
eigenvalues EBANDS = -1404.35547976
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.05860647 eV
energy without entropy = 638.03079436 energy(sigma->0) = 638.04933577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1481600E+01 (-0.2975498E-02)
number of electron 144.0000025 magnetization
augmentation part -0.2949652 magnetization
Broyden mixing:
rms(total) = 0.38643E+02 rms(broyden)= 0.38643E+02
rms(prec ) = 0.38730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7265
1.9687 1.9687 1.7938 1.3477 1.3477 1.2658 1.2658 1.2751 1.0202 1.0202
0.8538 0.8538 0.7289 0.7289 0.7908 0.1982 0.6273 0.6273 0.6306 0.6306
0.5497 0.5497 0.5126 0.5069 0.5069 0.4066 0.4066 0.4303 0.4303 0.2367
0.2367 0.3370 0.3370 0.2216 0.2216 0.3042 0.2347 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22450.35523962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 14.33331206
PAW double counting = 799190.27417021 -798794.80455779
entropy T*S EENTRO = 0.03106951
eigenvalues EBANDS = -1407.84457164
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.57700607 eV
energy without entropy = 636.54593657 energy(sigma->0) = 636.56664957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1158675E+02 (-0.1631260E+00)
number of electron 144.0000025 magnetization
augmentation part -0.1975592 magnetization
Broyden mixing:
rms(total) = 0.38864E+02 rms(broyden)= 0.38864E+02
rms(prec ) = 0.38962E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
1.9775 1.9775 1.8360 1.4247 1.4247 1.2673 1.2673 1.0631 1.0631 1.2160
0.8541 0.8541 0.8248 0.7059 0.7059 0.6562 0.6562 0.1982 0.6335 0.6335
0.5490 0.5490 0.4994 0.4851 0.4851 0.4300 0.4300 0.4063 0.4063 0.3370
0.3370 0.2216 0.2216 0.2367 0.2367 0.2974 0.2974 0.2348 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22428.84162945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.09513911
PAW double counting = 819397.04584892 -819001.06456770
entropy T*S EENTRO = 0.03284143
eigenvalues EBANDS = -1440.22020245
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.99025321 eV
energy without entropy = 624.95741178 energy(sigma->0) = 624.97930606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1032991E+01 (-0.2226531E-01)
number of electron 144.0000025 magnetization
augmentation part -0.1801479 magnetization
Broyden mixing:
rms(total) = 0.38606E+02 rms(broyden)= 0.38606E+02
rms(prec ) = 0.38703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7441
2.1880 2.1880 1.9408 1.4799 1.4799 1.2462 1.2462 1.1062 1.1062 0.8548
0.8548 0.9899 0.9370 0.6874 0.6874 0.7483 0.7483 0.1982 0.5786 0.5786
0.5535 0.5535 0.6021 0.6021 0.5283 0.5195 0.5195 0.4304 0.4304 0.4069
0.4069 0.3369 0.3369 0.2216 0.2216 0.3048 0.2367 0.2367 0.2347 0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22437.15627970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 13.28118613
PAW double counting = 812962.13227973 -812566.23953934
entropy T*S EENTRO = 0.03442770
eigenvalues EBANDS = -1430.97165369
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.02324418 eV
energy without entropy = 625.98881648 energy(sigma->0) = 626.01176828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.1240945E+02 (-0.1657196E+00)
number of electron 144.0000025 magnetization
augmentation part -0.1098630 magnetization
Broyden mixing:
rms(total) = 0.38659E+02 rms(broyden)= 0.38659E+02
rms(prec ) = 0.38771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.1731 2.1731 1.9332 1.4886 1.4886 1.2489 1.2489 1.0995 1.0995 0.8551
0.8551 1.0020 0.9334 0.6842 0.6842 0.7438 0.7438 0.1982 0.5823 0.5823
0.5543 0.5543 0.5963 0.5963 0.5276 0.5179 0.5179 0.4069 0.4069 0.4304
0.4304 0.2367 0.2367 0.3369 0.3369 0.2216 0.2216 0.3048 0.0875 0.2347
0.2347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22419.72649513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.93422210
PAW double counting = 842392.11760576 -841995.55481737
entropy T*S EENTRO = 0.01697954
eigenvalues EBANDS = -1460.11652129
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.61379696 eV
energy without entropy = 613.59681742 energy(sigma->0) = 613.60813711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1346825E+01 (-0.4855166E-01)
number of electron 144.0000025 magnetization
augmentation part -0.0580697 magnetization
Broyden mixing:
rms(total) = 0.38413E+02 rms(broyden)= 0.38413E+02
rms(prec ) = 0.38529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
1.9530 1.9530 1.6403 1.6403 1.9073 1.2829 1.2829 1.0405 1.0918 1.0918
0.8581 0.8581 0.9852 0.9852 0.8037 0.8037 0.7373 0.7373 0.1982 0.6274
0.6274 0.5514 0.5514 0.5936 0.5936 0.5413 0.5264 0.5264 0.4304 0.4304
0.4068 0.4068 0.3369 0.3369 0.2216 0.2216 0.2367 0.2367 0.3049 0.2347
0.2347 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22417.41002801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.88993841
PAW double counting = 844796.39607232 -844399.80494435
entropy T*S EENTRO = 0.01550146
eigenvalues EBANDS = -1463.76239105
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 612.26697212 eV
energy without entropy = 612.25147066 energy(sigma->0) = 612.26180497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) :-0.8864239E+00 (-0.9441833E-02)
number of electron 144.0000025 magnetization
augmentation part -0.0379847 magnetization
Broyden mixing:
rms(total) = 0.38328E+02 rms(broyden)= 0.38328E+02
rms(prec ) = 0.38448E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.8132 2.0856 2.0856 1.4639 1.4639 1.5434 1.5434 1.5404 1.5404 1.0003
1.0003 0.9282 0.9282 0.8680 0.8680 0.7793 0.7793 0.1982 0.6222 0.6222
0.5511 0.5511 0.6382 0.6382 0.6289 0.5784 0.5784 0.5726 0.4987 0.4068
0.4068 0.4304 0.4304 0.2367 0.2367 0.3369 0.3369 0.2216 0.2216 0.3054
0.2347 0.2347 0.2797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22413.47967471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.94720936
PAW double counting = 849234.11972311 -848837.56693458
entropy T*S EENTRO = 0.01568692
eigenvalues EBANDS = -1468.59828526
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.38054818 eV
energy without entropy = 611.36486126 energy(sigma->0) = 611.37531920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) :-0.8573637E+01 (-0.7132658E+00)
number of electron 144.0000020 magnetization
augmentation part 0.2005850 magnetization
Broyden mixing:
rms(total) = 0.39874E+02 rms(broyden)= 0.39874E+02
rms(prec ) = 0.40034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7796
2.8581 2.0858 2.0858 1.4631 1.4631 1.5400 1.5400 1.5448 1.5448 1.0008
1.0008 0.9263 0.9263 0.8680 0.8680 0.7791 0.7791 0.1982 0.6219 0.6219
0.5511 0.5511 0.6371 0.6371 0.6514 0.5741 0.5741 0.5571 0.4975 0.4068
0.4068 0.4304 0.4304 0.2367 0.2367 0.3369 0.3369 0.2216 0.2216 0.0339
0.3054 0.2347 0.2347 0.2817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22397.18006278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.32510512
PAW double counting = 805630.02937254 -805234.09045633
entropy T*S EENTRO = -0.01537521
eigenvalues EBANDS = -1493.20449601
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.80691069 eV
energy without entropy = 602.82228589 energy(sigma->0) = 602.81203576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.5167070E+00 (-0.1334890E+00)
number of electron 144.0000020 magnetization
augmentation part 0.1987838 magnetization
Broyden mixing:
rms(total) = 0.39291E+02 rms(broyden)= 0.39291E+02
rms(prec ) = 0.39455E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.4103 1.6872 1.6872 2.0568 2.0568 0.9923 0.9923 1.3657 1.3657 1.2293
1.2293 0.9991 0.9991 0.8545 0.8545 0.6099 0.6099 0.6770 0.6770 0.6644
0.6644 0.0196 0.5928 0.3660 0.3660 0.5308 0.5308 0.0966 0.2523 0.2523
0.4088 0.4088 0.1394 0.3195 0.3195 0.1996 0.2583 0.4392 0.4041 0.3763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22395.21093571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.14815725
PAW double counting = 808300.03033428 -807904.04703921
entropy T*S EENTRO = -0.01335291
eigenvalues EBANDS = -1495.55978333
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.29020371 eV
energy without entropy = 602.30355662 energy(sigma->0) = 602.29465468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 825
total energy-change (2. order) :-0.2254604E+03 (-0.1750432E+03)
number of electron 143.9999981 magnetization
augmentation part -4.1157275 magnetization
Broyden mixing:
rms(total) = 0.33754E+02 rms(broyden)= 0.33754E+02
rms(prec ) = 0.34135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.4031 1.6858 1.6858 2.0719 2.0719 0.9851 0.9851 1.3289 1.3289 1.2602
1.2602 0.9927 0.9927 0.8548 0.8548 0.6113 0.6113 0.6790 0.6790 0.6639
0.6639 0.0225 0.5962 0.3631 0.3631 0.5346 0.5346 0.4887 0.0458 0.4042
0.4042 0.2564 0.2564 0.0952 0.1307 0.1751 0.3150 0.3150 0.2602 0.3559
0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22759.85634512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.43713121
PAW double counting = 937779.03214409 -937399.84139519
entropy T*S EENTRO = 0.00618119
eigenvalues EBANDS = -1377.89078087
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.82975866 eV
energy without entropy = 376.82357747 energy(sigma->0) = 376.82769826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.1212504E+02 (-0.8867453E+01)
number of electron 143.9999984 magnetization
augmentation part -4.6699876 magnetization
Broyden mixing:
rms(total) = 0.37827E+02 rms(broyden)= 0.37827E+02
rms(prec ) = 0.38182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7372
2.4047 1.6821 1.6821 2.0876 1.8876 0.9476 0.9476 1.3502 1.3502 1.2968
1.2968 1.0056 1.0056 0.8556 0.8556 0.6038 0.6038 0.6759 0.6759 0.6627
0.6627 0.0568 0.0242 0.5968 0.3695 0.3695 0.5294 0.5294 0.5040 0.0966
0.1272 0.1272 0.2585 0.2585 0.3023 0.3023 0.1833 0.4008 0.4008 0.3412
0.3206 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22762.66622310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.64007001
PAW double counting = 932123.79261339 -931744.54825097
entropy T*S EENTRO = 0.02031246
eigenvalues EBANDS = -1387.47662544
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 364.70471971 eV
energy without entropy = 364.68440725 energy(sigma->0) = 364.69794889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1146
total energy-change (2. order) :-0.5372055E+01 (-0.8931594E+00)
number of electron 143.9999980 magnetization
augmentation part -4.5626526 magnetization
Broyden mixing:
rms(total) = 0.39995E+02 rms(broyden)= 0.39995E+02
rms(prec ) = 0.40328E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7358
2.3612 1.7250 1.7250 2.1048 1.0341 1.0341 1.5987 1.4125 1.4125 1.2689
1.2689 0.9656 0.9656 0.9120 0.9120 0.6164 0.6164 0.6625 0.6625 0.6721
0.6721 0.1710 0.1710 0.4427 0.4427 0.0269 0.6078 0.3704 0.3704 0.5245
0.5245 0.4698 0.4140 0.4140 0.2431 0.2431 0.0945 0.1835 0.1835 0.1870
0.3445 0.3047 0.3047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22802.20130424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.90385749
PAW double counting = 864804.59619323 -864426.02179609
entropy T*S EENTRO = -0.02680596
eigenvalues EBANDS = -1352.86030293
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.33266484 eV
energy without entropy = 359.35947080 energy(sigma->0) = 359.34160016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1110
total energy-change (2. order) : 0.1341595E+03 (-0.6222875E+01)
number of electron 143.9999988 magnetization
augmentation part -4.8195336 magnetization
Broyden mixing:
rms(total) = 0.34817E+02 rms(broyden)= 0.34817E+02
rms(prec ) = 0.35214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7482
1.8848 1.8848 2.3807 2.2441 1.5656 1.5656 1.7083 0.9937 0.9937 1.1477
1.1477 0.8899 0.8899 0.9293 0.9293 0.7371 0.7371 0.5790 0.5790 0.6669
0.6669 0.6672 0.6672 0.1318 0.1318 0.6077 0.0210 0.5146 0.5146 0.4626
0.4626 0.3211 0.3211 0.0899 0.2543 0.2543 0.4801 0.1795 0.1795 0.2023
0.3005 0.3005 0.3672 0.3672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22760.44478017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.17023170
PAW double counting = 996131.54790641 -995749.45074890
entropy T*S EENTRO = 0.01575896
eigenvalues EBANDS = -1257.28898561
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.49220575 eV
energy without entropy = 493.47644679 energy(sigma->0) = 493.48695276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.3810633E+02 (-0.3115515E+01)
number of electron 143.9999989 magnetization
augmentation part -4.7811781 magnetization
Broyden mixing:
rms(total) = 0.34079E+02 rms(broyden)= 0.34079E+02
rms(prec ) = 0.34441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7368
2.2841 2.2841 1.8694 1.8694 1.5503 1.5503 1.3770 1.3770 1.0857 1.0857
0.7196 0.7196 0.8336 0.8336 0.8403 0.8403 0.7333 0.7333 0.6420 0.6420
0.1335 0.1335 0.4395 0.4395 0.4835 0.4835 0.0019 0.2644 0.2644 0.3939
0.3939 0.3151 0.3151 0.0771 0.3588 0.3058 0.3058 0.1469 0.1720 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22723.35165066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.79542298
PAW double counting = 1054605.42575961 -1054222.39690699
entropy T*S EENTRO = -0.00152807
eigenvalues EBANDS = -1255.81538429
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 531.59853593 eV
energy without entropy = 531.60006400 energy(sigma->0) = 531.59904529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.6287985E+02 (-0.3238876E+01)
number of electron 143.9999969 magnetization
augmentation part -4.2040757 magnetization
Broyden mixing:
rms(total) = 0.34484E+02 rms(broyden)= 0.34484E+02
rms(prec ) = 0.34637E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7324
2.3237 2.2586 1.9192 1.9192 1.5260 1.5260 1.3934 1.3934 1.0861 1.0861
0.7575 0.7575 0.8515 0.8515 0.8403 0.8403 0.7113 0.7113 0.6197 0.6197
0.4777 0.4777 0.5088 0.5088 0.4047 0.4047 0.1156 0.1156 0.0052 0.2613
0.2613 0.3754 0.3754 0.3222 0.3222 0.2575 0.2575 0.1055 0.1899 0.1391
0.1515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22677.55621597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.81671157
PAW double counting = 992969.22529029 -992586.30689411
entropy T*S EENTRO = 0.01219632
eigenvalues EBANDS = -1231.65552974
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.47838171 eV
energy without entropy = 594.46618538 energy(sigma->0) = 594.47431627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) : 0.1765817E+00 (-0.2114637E+01)
number of electron 143.9999975 magnetization
augmentation part -3.8522595 magnetization
Broyden mixing:
rms(total) = 0.35986E+02 rms(broyden)= 0.35986E+02
rms(prec ) = 0.36098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7327
2.3735 2.2358 1.9157 1.9157 1.5063 1.5063 1.4820 1.4820 0.8286 0.8286
1.0772 1.0772 0.8305 0.8305 0.8775 0.8775 0.7073 0.7073 0.6135 0.6135
0.1717 0.1717 0.5408 0.5408 0.4060 0.4060 0.4392 0.4392 0.2296 0.2296
0.0314 0.0314 0.4297 0.3577 0.3577 0.1612 0.1612 0.1631 0.3359 0.3359
0.2730 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22618.40162430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.87191632
PAW double counting = 946705.35874499 -946322.49025755
entropy T*S EENTRO = -0.00825843
eigenvalues EBANDS = -1290.61838097
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 594.65496342 eV
energy without entropy = 594.66322184 energy(sigma->0) = 594.65771623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.9896505E+01 (-0.8484907E+00)
number of electron 143.9999985 magnetization
augmentation part -3.5436770 magnetization
Broyden mixing:
rms(total) = 0.37247E+02 rms(broyden)= 0.37247E+02
rms(prec ) = 0.37412E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
2.4126 2.2187 1.8635 1.8635 1.5769 1.5769 1.4560 1.4560 0.8961 0.8961
1.1060 0.8791 0.8791 0.8376 0.8376 0.8117 0.8117 0.5538 0.5538 0.7902
0.6038 0.6038 0.5339 0.5339 0.4480 0.4480 0.2673 0.2673 0.1356 0.1356
0.4014 0.4014 0.0200 0.4348 0.3034 0.3034 0.0935 0.1504 0.1504 0.1565
0.3115 0.3115 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22606.46018496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.71511327
PAW double counting = 918491.46559138 -918109.04345849
entropy T*S EENTRO = -0.01272401
eigenvalues EBANDS = -1313.84870241
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 584.75845813 eV
energy without entropy = 584.77118214 energy(sigma->0) = 584.76269946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1284900E+02 (-0.1425478E+01)
number of electron 143.9999975 magnetization
augmentation part -3.7724916 magnetization
Broyden mixing:
rms(total) = 0.38016E+02 rms(broyden)= 0.38016E+02
rms(prec ) = 0.38112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7673
2.4428 2.0891 2.0891 2.1661 1.5265 1.5265 1.6022 1.6022 1.2773 1.2773
1.2437 0.7209 0.7209 0.9105 0.9105 0.8126 0.8126 0.8088 0.6763 0.6763
0.5851 0.5851 0.4940 0.4940 0.5576 0.5576 0.1524 0.1524 0.3712 0.3712
0.2496 0.2496 0.4289 0.4178 0.4178 0.0184 0.3089 0.3089 0.0727 0.1385
0.1650 0.1650 0.3037 0.3037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22626.80360873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.18697011
PAW double counting = 886014.22189506 -885633.55317361
entropy T*S EENTRO = -0.01242199
eigenvalues EBANDS = -1279.37502228
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.60746191 eV
energy without entropy = 597.61988390 energy(sigma->0) = 597.61160257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.3833313E+02 (-0.4228345E+01)
number of electron 143.9999981 magnetization
augmentation part -5.0177284 magnetization
Broyden mixing:
rms(total) = 0.40868E+02 rms(broyden)= 0.40868E+02
rms(prec ) = 0.41008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7311
2.3418 2.1137 1.6825 1.6825 1.5238 1.5238 1.2877 1.2877 1.0639 1.0639
0.7293 0.7293 0.8688 0.8688 0.9198 0.8303 0.8303 0.7271 0.7271 0.5847
0.5176 0.5176 0.5352 0.5352 0.4439 0.4439 0.3904 0.3904 0.2978 0.2978
0.1373 0.1373 0.2771 0.0414 0.0438 0.1833 0.1833 0.2236 0.1310 0.1310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22759.09348378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.33408171
PAW double counting = 843010.71230078 -842632.15702608
entropy T*S EENTRO = -0.00866035
eigenvalues EBANDS = -1107.78944529
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.94059034 eV
energy without entropy = 635.94925069 energy(sigma->0) = 635.94347712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.2022649E+02 (-0.1005631E+03)
number of electron 144.0000019 magnetization
augmentation part -3.8017087 magnetization
Broyden mixing:
rms(total) = 0.27744E+02 rms(broyden)= 0.27744E+02
rms(prec ) = 0.28014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
2.3460 2.1445 1.7243 1.7243 1.4630 1.4630 1.3647 1.3647 1.1793 1.1793
0.6828 0.6828 0.8030 0.8030 0.8571 0.8571 0.7939 0.7833 0.7833 0.6974
0.5500 0.5500 0.1402 0.1402 0.5279 0.5279 0.2820 0.2820 0.4018 0.4018
0.0160 0.0484 0.1237 0.1237 0.2467 0.2467 0.2208 0.2208 0.4441 0.4441
0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23028.86319964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.98570365
PAW double counting = 1072586.70459148 -1072200.00922006
entropy T*S EENTRO = -0.00747329
eigenvalues EBANDS = -863.03912996
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.71409555 eV
energy without entropy = 615.72156883 energy(sigma->0) = 615.71658664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.8203920E+02 (-0.3740408E+02)
number of electron 144.0000037 magnetization
augmentation part -3.2556055 magnetization
Broyden mixing:
rms(total) = 0.31160E+02 rms(broyden)= 0.31160E+02
rms(prec ) = 0.31423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7356
2.3520 1.8263 1.8263 2.0247 1.5085 1.5085 1.3309 1.3309 1.2136 1.2136
0.6249 0.6249 0.7238 0.7238 0.8530 0.8530 0.7879 0.7879 0.7956 0.7956
0.8086 0.6828 0.1300 0.1300 0.2955 0.2955 0.5110 0.5110 0.3944 0.3944
0.0168 0.0515 0.1242 0.1242 0.1605 0.2118 0.2118 0.4447 0.4447 0.3935
0.3935 0.4606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23111.53968587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.97529110
PAW double counting = 1073248.91890175 -1072861.37567491
entropy T*S EENTRO = 0.02311324
eigenvalues EBANDS = -866.26986910
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 533.67489955 eV
energy without entropy = 533.65178631 energy(sigma->0) = 533.66719514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2920375E+02 (-0.1691142E+03)
number of electron 144.0000039 magnetization
augmentation part -3.4742183 magnetization
Broyden mixing:
rms(total) = 0.32088E+02 rms(broyden)= 0.32088E+02
rms(prec ) = 0.32392E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
2.3517 1.8402 1.8402 2.0238 1.5110 1.5110 1.3354 1.3354 1.2191 1.2191
0.6574 0.6574 0.7051 0.7051 0.8355 0.8355 0.7854 0.7854 0.8177 0.7946
0.7946 0.6806 0.1831 0.1831 0.5040 0.5040 0.2928 0.2928 0.4089 0.4089
0.4621 0.4358 0.4358 0.3802 0.3802 0.0144 0.0516 0.1596 0.1596 0.1986
0.1986 0.1221 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23168.27169139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.10550013
PAW double counting = 995988.19676644 -995602.25650888
entropy T*S EENTRO = -0.00000307
eigenvalues EBANDS = -844.24573975
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.47114683 eV
energy without entropy = 504.47114990 energy(sigma->0) = 504.47114785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.5490354E+04 (-0.5391558E+04)
number of electron 144.0000079 magnetization
augmentation part -4.2146453 magnetization
Broyden mixing:
rms(total) = 0.31315E+02 rms(broyden)= 0.31210E+02
rms(prec ) = 0.31718E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
2.3515 1.8560 1.8560 2.0101 1.4803 1.4803 1.3168 1.3168 1.2144 1.2144
0.6543 0.6543 0.7148 0.7148 0.8570 0.8570 0.7901 0.7901 0.8094 0.7974
0.7974 0.6595 0.1820 0.1820 0.5052 0.5052 0.2949 0.2949 0.3873 0.3873
0.4942 0.4379 0.4379 0.3975 0.3975 0.1765 0.1765 0.2186 0.2186 0.0116
0.0204 0.0543 0.1222 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23174.29302925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.21773010
PAW double counting = 972025.38989634 -971639.90341741
entropy T*S EENTRO = -0.01940686
eigenvalues EBANDS = -6329.21759727
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4985.88300100 eV
energy without entropy = -4985.86359414 energy(sigma->0) = -4985.87653204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.5483796E+04 (-0.1313245E+04)
number of electron 144.0000040 magnetization
augmentation part -4.4153706 magnetization
Broyden mixing:
rms(total) = 0.30326E+02 rms(broyden)= 0.30252E+02
rms(prec ) = 0.30509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
2.3528 2.1357 2.1357 1.3668 1.3668 1.4158 1.4158 1.1618 1.1618 1.0668
1.0013 1.0013 0.7290 0.7290 0.7668 0.7668 0.6632 0.6632 0.6003 0.6003
0.5418 0.5418 0.5025 0.2567 0.2567 0.1410 0.1410 0.3958 0.3958 0.2954
0.2954 0.2840 0.2840 0.1958 0.1958 0.1395 0.1395 0.0181 0.0213 0.0318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23171.22505593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.66572452
PAW double counting = 964309.54541826 -963923.94163150
entropy T*S EENTRO = -0.00008758
eigenvalues EBANDS = -857.07427597
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.91291514 eV
energy without entropy = 497.91300272 energy(sigma->0) = 497.91294434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1101
total energy-change (2. order) : 0.3751224E+02 (-0.4551296E+02)
number of electron 144.0000046 magnetization
augmentation part -4.6361885 magnetization
Broyden mixing:
rms(total) = 0.44055E+02 rms(broyden)= 0.44053E+02
rms(prec ) = 0.44216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6990
2.2277 2.2277 2.1347 1.3387 1.3387 1.2214 1.2214 1.4080 1.4080 0.7200
0.7200 0.7556 0.7556 1.0017 1.0017 0.8995 0.8995 0.5929 0.5929 0.5401
0.5401 0.5644 0.2801 0.2801 0.1693 0.1693 0.4673 0.4673 0.4159 0.4159
0.0232 0.0232 0.0187 0.2780 0.2780 0.1904 0.1904 0.1364 0.2722 0.2722
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -23037.47107206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.70425806
PAW double counting = 575663.16063003 -575284.94666420
entropy T*S EENTRO = 0.00479184
eigenvalues EBANDS = -934.96961265
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 535.42515437 eV
energy without entropy = 535.42036253 energy(sigma->0) = 535.42355709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.3883184E+02 (-0.2025886E+02)
number of electron 144.0000044 magnetization
augmentation part -4.2452683 magnetization
Broyden mixing:
rms(total) = 0.45131E+02 rms(broyden)= 0.45131E+02
rms(prec ) = 0.45301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
2.2440 2.2134 2.2134 1.5035 1.5035 1.2687 1.2687 1.3698 1.3698 0.9935
0.9935 0.7435 0.7435 0.9897 0.9897 0.7605 0.7605 0.5995 0.5995 0.7322
0.7322 0.6334 0.5072 0.5072 0.5162 0.2861 0.2861 0.1318 0.1318 0.4021
0.4021 0.0140 0.0197 0.0457 0.3024 0.3024 0.2337 0.2337 0.2118 0.2118
0.1164 0.1634
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22983.53795436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.73769987
PAW double counting = 556177.76346451 -555798.13772769
entropy T*S EENTRO = -0.00552686
eigenvalues EBANDS = -1026.16946872
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 496.59331010 eV
energy without entropy = 496.59883696 energy(sigma->0) = 496.59515238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.1726205E+02 (-0.6844178E+01)
number of electron 144.0000042 magnetization
augmentation part -4.2196290 magnetization
Broyden mixing:
rms(total) = 0.45587E+02 rms(broyden)= 0.45587E+02
rms(prec ) = 0.45738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7348
2.2579 2.2579 2.2321 1.3846 1.3846 1.4911 1.4911 1.4732 1.4732 1.0553
1.0553 0.7706 0.7706 0.9916 0.9916 0.7768 0.7768 0.6140 0.6140 0.7628
0.7628 0.5657 0.5620 0.5620 0.5070 0.5070 0.2884 0.2884 0.1248 0.1248
0.4021 0.4021 0.0140 0.0197 0.0483 0.3012 0.3012 0.2296 0.2296 0.2271
0.2271 0.1585 0.1187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22905.07681290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.06289018
PAW double counting = 603993.15362874 -603613.25022439
entropy T*S EENTRO = -0.01508677
eigenvalues EBANDS = -1122.48595414
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.33126407 eV
energy without entropy = 479.34635084 energy(sigma->0) = 479.33629299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) :-0.1602644E+02 (-0.4030713E+01)
number of electron 144.0000039 magnetization
augmentation part -4.3579517 magnetization
Broyden mixing:
rms(total) = 0.46477E+02 rms(broyden)= 0.46477E+02
rms(prec ) = 0.46631E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
2.2449 2.2449 2.2407 1.6223 1.6223 1.4215 1.4215 1.5103 1.5103 1.1397
1.1397 0.8049 0.8049 0.9909 0.9909 0.6898 0.6898 0.6071 0.6071 0.7865
0.7865 0.1749 0.1749 0.6151 0.6151 0.5537 0.5537 0.5850 0.5273 0.2664
0.2664 0.4007 0.4007 0.2525 0.2525 0.2827 0.2827 0.0202 0.0202 0.0491
0.1482 0.1482 0.2016 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22840.00285664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.66666097
PAW double counting = 603093.79720085 -602715.71740906
entropy T*S EENTRO = -0.00528909
eigenvalues EBANDS = -1205.37630922
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.30482115 eV
energy without entropy = 463.31011024 energy(sigma->0) = 463.30658418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) :-0.6965592E+02 (-0.8816264E+01)
number of electron 144.0000024 magnetization
augmentation part -4.7507187 magnetization
Broyden mixing:
rms(total) = 0.53139E+02 rms(broyden)= 0.53139E+02
rms(prec ) = 0.53301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7565
2.3177 2.1840 2.1840 1.9559 1.7272 1.7272 1.5428 1.5428 1.3240 1.3240
0.9079 0.9079 0.9734 0.9734 0.5132 0.5132 0.6170 0.6170 0.6075 0.6075
0.3802 0.3802 0.5464 0.5464 0.4825 0.4825 0.0770 0.0770 0.4324 0.2639
0.2639 0.3057 0.2386 0.2386 0.1309 0.1309 0.1374 0.0286 0.0286 0.0204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22794.74667005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.48811416
PAW double counting = 533077.39914725 -532703.46415404
entropy T*S EENTRO = 0.02182295
eigenvalues EBANDS = -1326.99218487
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.64889874 eV
energy without entropy = 393.62707579 energy(sigma->0) = 393.64162443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1362
total energy-change (2. order) :-0.3181679E+03 (-0.1946646E+03)
number of electron 144.0000018 magnetization
augmentation part -4.5714383 magnetization
Broyden mixing:
rms(total) = 0.56313E+02 rms(broyden)= 0.56290E+02
rms(prec ) = 0.56547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7409
2.3127 2.1837 2.1837 1.9671 1.7201 1.7201 1.5597 1.5597 1.3506 1.3506
0.9115 0.9115 0.9716 0.9716 0.5405 0.5405 0.6184 0.6184 0.6052 0.6052
0.5551 0.5551 0.4799 0.4799 0.3591 0.3591 0.4278 0.0757 0.0757 0.2673
0.2673 0.3059 0.2379 0.2379 0.1318 0.1318 0.1378 0.0306 0.0306 0.0204
0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22986.58788465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.24873953
PAW double counting = 501600.33011283 -501227.63501396
entropy T*S EENTRO = -0.01694837
eigenvalues EBANDS = -1455.80079515
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.48103358 eV
energy without entropy = 75.49798195 energy(sigma->0) = 75.48668303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 942
total energy-change (2. order) : 0.2281040E+03 (-0.6752143E+03)
number of electron 144.0000035 magnetization
augmentation part -4.5491589 magnetization
Broyden mixing:
rms(total) = 0.56643E+02 rms(broyden)= 0.56628E+02
rms(prec ) = 0.56807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7325
2.3405 2.1971 2.1971 1.9624 1.6859 1.6859 1.6055 1.6055 1.3860 1.3860
0.8930 0.8930 0.9703 0.9703 0.5937 0.5937 0.5713 0.5713 0.5127 0.5127
0.6016 0.5784 0.5784 0.1073 0.1073 0.5178 0.4249 0.2656 0.2656 0.2892
0.2892 0.3287 0.3287 0.1458 0.1458 0.2656 0.1925 0.1091 0.0322 0.0296
0.0206 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22986.16293482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.46440107
PAW double counting = 501731.69082259 -501359.08103566
entropy T*S EENTRO = 0.02649763
eigenvalues EBANDS = -1231.29554552
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.58502865 eV
energy without entropy = 303.55853102 energy(sigma->0) = 303.57619611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1131
total energy-change (2. order) :-0.7097609E+02 (-0.2022084E+02)
number of electron 144.0000028 magnetization
augmentation part -4.5087858 magnetization
Broyden mixing:
rms(total) = 0.59916E+02 rms(broyden)= 0.59916E+02
rms(prec ) = 0.60113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
2.3371 2.2135 2.2135 1.9534 1.6563 1.6563 1.6049 1.6049 1.3915 1.3915
0.8928 0.8928 0.9752 0.9752 0.5606 0.5606 0.1703 0.5822 0.5822 0.5925
0.5925 0.5850 0.4686 0.4686 0.5205 0.4343 0.3500 0.3500 0.2740 0.2740
0.3239 0.3239 0.0934 0.0934 0.2746 0.1963 0.1352 0.1352 0.0862 0.0359
0.0224 0.0166 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22987.97193039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.26050742
PAW double counting = 513401.52884121 -513029.36784686
entropy T*S EENTRO = -0.00634001
eigenvalues EBANDS = -1297.77711659
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.60893813 eV
energy without entropy = 232.61527813 energy(sigma->0) = 232.61105146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.6443240E+02 (-0.2198246E+03)
number of electron 144.0000024 magnetization
augmentation part -4.4139261 magnetization
Broyden mixing:
rms(total) = 0.57772E+02 rms(broyden)= 0.57770E+02
rms(prec ) = 0.57947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
2.3356 2.2107 2.2107 1.9483 1.6444 1.6444 1.6167 1.6167 1.3920 1.3920
0.9187 0.9187 0.9704 0.9704 0.5491 0.5491 0.5403 0.5403 0.5810 0.5810
0.6021 0.6021 0.1757 0.5161 0.5161 0.4485 0.3659 0.3659 0.2735 0.2735
0.3114 0.3114 0.0806 0.0806 0.2812 0.1513 0.1513 0.1776 0.1776 0.1233
0.0181 0.0181 0.0197 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22976.49631598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.72537816
PAW double counting = 512150.78384561 -511778.18678251
entropy T*S EENTRO = 0.01554635
eigenvalues EBANDS = -1244.74315740
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.04133758 eV
energy without entropy = 297.02579123 energy(sigma->0) = 297.03615546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.5264993E+01 (-0.4150889E+01)
number of electron 144.0000031 magnetization
augmentation part -4.5854481 magnetization
Broyden mixing:
rms(total) = 0.59897E+02 rms(broyden)= 0.59897E+02
rms(prec ) = 0.60067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7202
2.4131 2.4131 2.3882 2.1234 2.1234 1.4623 1.4623 1.2581 1.2581 0.9623
0.9623 0.9629 0.9629 0.6511 0.6511 0.5072 0.5072 0.5560 0.5560 0.5200
0.5200 0.4806 0.3734 0.3734 0.2534 0.2534 0.1438 0.0838 0.0838 0.2795
0.2795 0.2715 0.1867 0.1867 0.1419 0.0810 0.0456 0.0456 0.0178 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22973.16011032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.30127197
PAW double counting = 512476.15241551 -512103.61005438
entropy T*S EENTRO = -0.00067734
eigenvalues EBANDS = -1252.84932381
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.77634498 eV
energy without entropy = 291.77702232 energy(sigma->0) = 291.77657076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.1657462E+03 (-0.9181196E+01)
number of electron 144.0000036 magnetization
augmentation part -4.2037467 magnetization
Broyden mixing:
rms(total) = 0.55308E+02 rms(broyden)= 0.55308E+02
rms(prec ) = 0.55440E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.4815 2.2585 2.2585 2.2118 2.2118 1.4934 1.4934 1.3591 1.3591 1.2500
0.9556 0.9556 0.8808 0.5188 0.5188 0.6021 0.6021 0.6419 0.6419 0.5219
0.5219 0.5442 0.2468 0.2468 0.3635 0.3635 0.4441 0.1409 0.0962 0.0962
0.2629 0.2629 0.2848 0.2554 0.0424 0.0424 0.0176 0.0074 0.0851 0.1402
0.1488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22958.33219327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.44072999
PAW double counting = 541646.25564554 -541268.35921201
entropy T*S EENTRO = -0.00649220
eigenvalues EBANDS = -1090.41874040
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.52256099 eV
energy without entropy = 457.52905319 energy(sigma->0) = 457.52472506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.4642752E+02 (-0.1120874E+03)
number of electron 144.0000032 magnetization
augmentation part -4.6007145 magnetization
Broyden mixing:
rms(total) = 0.57740E+02 rms(broyden)= 0.57740E+02
rms(prec ) = 0.57869E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7271
2.4798 2.2417 2.2417 2.2736 2.2190 1.6146 1.6146 1.3229 1.3229 1.2808
0.8770 0.8770 0.9045 0.6141 0.6141 0.6677 0.6677 0.5179 0.5179 0.5869
0.5507 0.5507 0.2716 0.2716 0.1603 0.4542 0.3448 0.3448 0.1085 0.1085
0.3872 0.2714 0.2714 0.2705 0.1983 0.1983 0.1471 0.0852 0.0302 0.0302
0.0178 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22849.14813212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.25649961
PAW double counting = 538111.75882649 -537733.38564666
entropy T*S EENTRO = -0.01200525
eigenvalues EBANDS = -1155.46228024
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.95008518 eV
energy without entropy = 503.96209043 energy(sigma->0) = 503.95408693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 819
total energy-change (2. order) : 0.1923769E+01 (-0.9354214E+01)
number of electron 144.0000028 magnetization
augmentation part -4.8106681 magnetization
Broyden mixing:
rms(total) = 0.62666E+02 rms(broyden)= 0.62666E+02
rms(prec ) = 0.62778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
2.4726 2.3629 2.2530 2.2530 2.0431 1.6480 1.6480 1.3584 1.2616 1.2616
0.9051 0.9051 1.0401 0.6390 0.6390 0.1515 0.2960 0.2960 0.4810 0.4810
0.6605 0.6605 0.5942 0.5942 0.6041 0.1032 0.1032 0.4014 0.4014 0.3116
0.3116 0.3918 0.3918 0.0377 0.0377 0.0174 0.0073 0.0765 0.2580 0.2580
0.2521 0.1720 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22792.69766072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.06302128
PAW double counting = 512966.80899360 -512588.06350592
entropy T*S EENTRO = 0.00879314
eigenvalues EBANDS = -1212.18861048
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 505.87385424 eV
energy without entropy = 505.86506110 energy(sigma->0) = 505.87092319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1411786E+02 (-0.1688527E+01)
number of electron 144.0000028 magnetization
augmentation part -4.8905829 magnetization
Broyden mixing:
rms(total) = 0.65635E+02 rms(broyden)= 0.65635E+02
rms(prec ) = 0.65741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7359
2.4898 2.3610 2.1674 2.1262 2.1262 1.7195 1.7195 1.3724 1.3724 1.2877
0.9564 0.9564 0.8984 0.8984 0.6611 0.6611 0.7963 0.6822 0.6822 0.4801
0.4801 0.2588 0.2588 0.3790 0.3790 0.4496 0.4496 0.5539 0.4893 0.1113
0.0807 0.0807 0.0603 0.0603 0.0073 0.0170 0.0452 0.3829 0.3359 0.2507
0.2507 0.2617 0.1784 0.1438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22753.11114589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.07532647
PAW double counting = 504899.37118613 -504520.23455270
entropy T*S EENTRO = 0.01097923
eigenvalues EBANDS = -1240.06289923
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.99171736 eV
energy without entropy = 519.98073813 energy(sigma->0) = 519.98805762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.1563791E+02 (-0.1223345E+02)
number of electron 144.0000016 magnetization
augmentation part -4.8492922 magnetization
Broyden mixing:
rms(total) = 0.65718E+02 rms(broyden)= 0.65718E+02
rms(prec ) = 0.65825E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7273
2.3319 2.2456 2.2456 2.2235 2.2235 1.6264 1.6264 1.3436 1.3436 1.1304
1.1304 0.7278 0.7278 0.6765 0.6765 0.7474 0.7474 0.5104 0.5104 0.5328
0.4628 0.1284 0.1829 0.1829 0.2956 0.2956 0.4037 0.3712 0.2756 0.2756
0.2467 0.1609 0.1609 0.0481 0.1429 0.0592 0.0427 0.0033 0.0178 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22724.24065833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.44249909
PAW double counting = 515389.32052488 -515009.52153514
entropy T*S EENTRO = 0.02986204
eigenvalues EBANDS = -1285.61971040
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.35380549 eV
energy without entropy = 504.32394344 energy(sigma->0) = 504.34385147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1221
total energy-change (2. order) : 0.6119585E+02 (-0.6710826E+02)
number of electron 144.0000101 magnetization
augmentation part -3.0425817 magnetization
Broyden mixing:
rms(total) = 0.50484E+02 rms(broyden)= 0.50484E+02
rms(prec ) = 0.50606E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7299
2.3594 2.3594 2.3778 2.1021 2.1021 1.6538 1.6538 1.3806 1.3806 1.2022
0.9451 0.7815 0.7815 0.8221 0.8221 0.6879 0.6879 0.5066 0.5066 0.6154
0.5235 0.1342 0.1764 0.1764 0.4186 0.4186 0.2700 0.2700 0.2953 0.2953
0.3142 0.0573 0.2455 0.1528 0.1528 0.1553 0.0556 0.0556 0.0175 0.0088
0.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22850.31698625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.55745117
PAW double counting = 539881.78657977 -539504.13637644
entropy T*S EENTRO = 0.01382756
eigenvalues EBANDS = -1083.29766549
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 565.54965367 eV
energy without entropy = 565.53582611 energy(sigma->0) = 565.54504448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) : 0.8413264E+01 (-0.3134818E+02)
number of electron 144.0000004 magnetization
augmentation part -1.5142604 magnetization
Broyden mixing:
rms(total) = 0.52403E+02 rms(broyden)= 0.52403E+02
rms(prec ) = 0.52491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.3314 2.3314 2.3615 2.1049 2.1049 1.7843 1.5161 1.5161 1.3926 1.3926
1.0851 0.9367 0.9367 0.7369 0.7369 0.6212 0.6212 0.6202 0.6202 0.5979
0.5247 0.1323 0.1904 0.1904 0.4222 0.4222 0.2973 0.2973 0.4123 0.3507
0.2530 0.2530 0.2387 0.1670 0.1670 0.0548 0.1296 0.0533 0.0533 0.0033
0.0174 0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22702.11068389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.63272420
PAW double counting = 575583.70543340 -575203.79061549
entropy T*S EENTRO = -0.00595351
eigenvalues EBANDS = -1215.41081064
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 573.96291742 eV
energy without entropy = 573.96887093 energy(sigma->0) = 573.96490193
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1957473E+02 (-0.7778857E+01)
number of electron 144.0000027 magnetization
augmentation part -1.6092619 magnetization
Broyden mixing:
rms(total) = 0.57561E+02 rms(broyden)= 0.57561E+02
rms(prec ) = 0.57620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.4191 2.4191 2.2872 2.2872 2.0170 1.8433 1.8433 1.7834 1.3614 1.3614
1.0151 0.9206 0.9206 0.6867 0.6867 0.7475 0.7475 0.6742 0.6742 0.6581
0.5310 0.4409 0.4409 0.1322 0.4035 0.4035 0.2983 0.2983 0.1659 0.1659
0.0550 0.2193 0.2193 0.3216 0.2748 0.1947 0.1947 0.1634 0.0545 0.0545
0.0174 0.0088 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22643.15899738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.88770170
PAW double counting = 552029.22410925 -551649.81406934
entropy T*S EENTRO = 0.00008351
eigenvalues EBANDS = -1255.54400343
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.53764767 eV
energy without entropy = 593.53756416 energy(sigma->0) = 593.53761983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2460118E+02 (-0.2338544E+01)
number of electron 144.0000029 magnetization
augmentation part -1.9925950 magnetization
Broyden mixing:
rms(total) = 0.56949E+02 rms(broyden)= 0.56949E+02
rms(prec ) = 0.57015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7696
2.4410 2.4410 2.4181 2.2255 2.2255 1.9070 1.9070 1.7574 1.3240 1.3240
0.9110 0.9110 0.9865 0.9002 0.9002 0.7394 0.7394 0.7665 0.7665 0.6271
0.6271 0.5281 0.4280 0.4280 0.1375 0.4327 0.3951 0.3951 0.1684 0.1684
0.2501 0.2501 0.2726 0.2726 0.0518 0.2324 0.1628 0.1628 0.1451 0.0532
0.0532 0.0174 0.0086 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22730.62695092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.76516125
PAW double counting = 544235.96460228 -543859.63493318
entropy T*S EENTRO = 0.02160423
eigenvalues EBANDS = -1193.49583489
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 568.93647213 eV
energy without entropy = 568.91486790 energy(sigma->0) = 568.92927072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.3434884E+02 (-0.6321377E+01)
number of electron 144.0000012 magnetization
augmentation part -3.4308600 magnetization
Broyden mixing:
rms(total) = 0.58645E+02 rms(broyden)= 0.58645E+02
rms(prec ) = 0.58738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7666
2.7640 2.5334 2.1897 2.1897 2.2587 2.0861 1.5999 1.5999 1.0020 1.0020
1.2734 0.9846 0.9846 1.0215 0.5099 0.5099 0.6484 0.5822 0.5822 0.1416
0.4869 0.4869 0.3793 0.3793 0.3676 0.2996 0.2996 0.2042 0.2042 0.2976
0.1105 0.1105 0.2068 0.1640 0.0317 0.0317 0.0564 0.0564 0.0083 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22769.68650590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.08391251
PAW double counting = 543001.23178179 -542627.82990340
entropy T*S EENTRO = -0.00047477
eigenvalues EBANDS = -1191.15400112
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 534.58763246 eV
energy without entropy = 534.58810723 energy(sigma->0) = 534.58779071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2992992E+02 (-0.4262018E+01)
number of electron 144.0000035 magnetization
augmentation part -2.8491888 magnetization
Broyden mixing:
rms(total) = 0.54125E+02 rms(broyden)= 0.54125E+02
rms(prec ) = 0.54247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7807
2.6042 2.6042 2.3852 2.1913 2.1913 2.0745 1.6287 1.6287 0.9935 0.9935
1.4526 1.1480 1.1480 1.1646 0.5143 0.5143 0.6342 0.6342 0.5750 0.5750
0.1287 0.4576 0.4576 0.3386 0.3386 0.3454 0.3454 0.2112 0.2112 0.3710
0.2992 0.1010 0.1010 0.2033 0.1918 0.0338 0.0338 0.0083 0.0172 0.0593
0.0992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22729.49147214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.99651337
PAW double counting = 586386.73397001 -586013.57221140
entropy T*S EENTRO = -0.02538627
eigenvalues EBANDS = -1256.92652809
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.65770883 eV
energy without entropy = 504.68309510 energy(sigma->0) = 504.66617092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.6808553E+01 (-0.3697586E+01)
number of electron 144.0000038 magnetization
augmentation part -2.1302906 magnetization
Broyden mixing:
rms(total) = 0.45409E+02 rms(broyden)= 0.45409E+02
rms(prec ) = 0.45569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8036
2.7612 2.7612 2.4254 2.3239 2.3239 2.1533 1.6488 1.6488 1.4247 0.9690
0.9690 1.1692 1.1692 0.9895 0.9895 0.8529 0.5445 0.5445 0.6433 0.5890
0.5890 0.1321 0.4433 0.4433 0.3981 0.3981 0.3169 0.3169 0.3605 0.1996
0.1996 0.2725 0.1996 0.1707 0.0870 0.0870 0.0425 0.0425 0.0083 0.0174
0.0681 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22682.83366343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.94575072
PAW double counting = 680414.72879873 -680040.51270262
entropy T*S EENTRO = 0.02553456
eigenvalues EBANDS = -1304.44738500
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.84915630 eV
energy without entropy = 497.82362175 energy(sigma->0) = 497.84064479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 939
total energy-change (2. order) :-0.3812909E+01 (-0.2481150E+01)
number of electron 144.0000043 magnetization
augmentation part -1.5715032 magnetization
Broyden mixing:
rms(total) = 0.40140E+02 rms(broyden)= 0.40140E+02
rms(prec ) = 0.40368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
2.8010 2.8010 2.4476 2.3133 2.3133 2.1900 1.6489 1.6489 1.4203 1.1760
1.1760 0.9335 0.9335 0.9947 0.9947 0.8713 0.6556 0.6556 0.5510 0.5510
0.6026 0.1364 0.4325 0.4325 0.4438 0.4438 0.2262 0.2262 0.3797 0.3502
0.2941 0.2941 0.1924 0.1454 0.1454 0.1509 0.0651 0.0651 0.0527 0.0527
0.0558 0.0084 0.0172
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22653.73431989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.74658757
PAW double counting = 763816.36105378 -763441.53135859
entropy T*S EENTRO = 0.01511452
eigenvalues EBANDS = -1333.76365376
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 494.03624698 eV
energy without entropy = 494.02113246 energy(sigma->0) = 494.03120881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.4850154E+01 (-0.2770144E+00)
number of electron 144.0000033 magnetization
augmentation part -1.5728989 magnetization
Broyden mixing:
rms(total) = 0.40429E+02 rms(broyden)= 0.40429E+02
rms(prec ) = 0.40639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7871
2.8077 2.8077 2.4642 2.2869 2.2869 2.1764 1.6486 1.6486 1.4031 1.2009
1.2009 0.9398 0.9398 0.9921 0.9921 0.8646 0.6896 0.6228 0.6228 0.4848
0.4848 0.2826 0.2826 0.1368 0.4730 0.4730 0.4188 0.4188 0.3569 0.3569
0.3619 0.2792 0.2792 0.1992 0.1803 0.0777 0.0777 0.1235 0.1235 0.0568
0.0568 0.0087 0.0199 0.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22654.73076494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.85247366
PAW double counting = 757412.79807759 -757037.87166435
entropy T*S EENTRO = -0.02122500
eigenvalues EBANDS = -1328.08331976
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 498.88640055 eV
energy without entropy = 498.90762555 energy(sigma->0) = 498.89347555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1492597E+01 (-0.1637792E+00)
number of electron 144.0000036 magnetization
augmentation part -1.6092265 magnetization
Broyden mixing:
rms(total) = 0.40478E+02 rms(broyden)= 0.40478E+02
rms(prec ) = 0.40682E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
2.8144 2.5505 2.4588 2.2547 1.9111 1.9111 1.9074 1.3875 1.3875 1.3823
0.9362 0.9362 1.0643 0.9832 0.9832 0.6319 0.6319 0.6932 0.4365 0.4365
0.5340 0.5340 0.5528 0.4567 0.3485 0.3485 0.3063 0.3063 0.1117 0.1398
0.1398 0.0553 0.0553 0.1683 0.1683 0.1545 0.0810 0.0503 0.0178 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22655.92566562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.36145224
PAW double counting = 752803.82700746 -752429.30896327
entropy T*S EENTRO = -0.03253817
eigenvalues EBANDS = -1325.48511799
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 500.37899800 eV
energy without entropy = 500.41153617 energy(sigma->0) = 500.38984405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1077
total energy-change (2. order) :-0.1048227E+02 (-0.1640586E+02)
number of electron 143.9999962 magnetization
augmentation part -1.7385105 magnetization
Broyden mixing:
rms(total) = 0.38358E+02 rms(broyden)= 0.38358E+02
rms(prec ) = 0.38560E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8035
2.8577 2.5719 2.4035 2.2713 1.9346 1.9346 1.8925 1.5732 1.5732 1.4015
0.9009 0.9009 1.0428 1.0428 0.6138 0.6138 0.7459 0.7459 0.6018 0.6018
0.6026 0.5238 0.5238 0.1104 0.3996 0.3996 0.0922 0.0922 0.0603 0.1758
0.1758 0.3564 0.3034 0.3034 0.0084 0.0226 0.0226 0.0786 0.1392 0.1392
0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22547.31831524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 26.80257908
PAW double counting = 747340.53300333 -746970.21519803
entropy T*S EENTRO = 0.01858337
eigenvalues EBANDS = -1444.86674518
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 489.89673068 eV
energy without entropy = 489.87814730 energy(sigma->0) = 489.89053622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.4052504E+02 (-0.1200041E+02)
number of electron 144.0000081 magnetization
augmentation part -1.8320490 magnetization
Broyden mixing:
rms(total) = 0.38832E+02 rms(broyden)= 0.38832E+02
rms(prec ) = 0.39011E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8155
2.8594 2.5701 2.3947 2.2289 1.9489 1.9489 1.8746 1.6264 1.6264 1.4137
0.9791 0.9791 1.0386 1.0386 0.6377 0.6377 0.7490 0.7490 0.7468 0.7468
0.5953 0.5953 0.5954 0.4625 0.4625 0.4505 0.1284 0.3544 0.3544 0.0759
0.1083 0.1083 0.1645 0.1645 0.0084 0.0186 0.0186 0.0604 0.2463 0.1489
0.1489 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22605.12056211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.78304280
PAW double counting = 745174.07783414 -744805.00307725
entropy T*S EENTRO = -0.00136456
eigenvalues EBANDS = -1343.25692289
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 530.42177348 eV
energy without entropy = 530.42313804 energy(sigma->0) = 530.42222833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) : 0.4903061E+02 (-0.3472296E+01)
number of electron 144.0000035 magnetization
augmentation part -1.8135981 magnetization
Broyden mixing:
rms(total) = 0.36093E+02 rms(broyden)= 0.36093E+02
rms(prec ) = 0.36245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
2.8622 2.5592 2.3518 2.2240 1.9116 1.9116 1.8331 1.8331 1.5899 1.4479
1.0118 1.0118 0.9911 0.9911 0.8602 0.8602 0.6388 0.6388 0.8438 0.8438
0.5955 0.5955 0.6083 0.4968 0.4968 0.1198 0.1273 0.1273 0.0781 0.4245
0.4245 0.2940 0.2940 0.3584 0.2981 0.1739 0.1739 0.1532 0.0641 0.0641
0.0182 0.0182 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22637.39590799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.47887915
PAW double counting = 782913.77545386 -782544.75317381
entropy T*S EENTRO = -0.02742137
eigenvalues EBANDS = -1259.56826723
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 579.45238596 eV
energy without entropy = 579.47980733 energy(sigma->0) = 579.46152642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.2312488E+02 (-0.1340385E+01)
number of electron 144.0000019 magnetization
augmentation part -1.9486186 magnetization
Broyden mixing:
rms(total) = 0.36292E+02 rms(broyden)= 0.36292E+02
rms(prec ) = 0.36413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
2.8557 2.5558 2.3386 2.2283 1.8872 1.8872 1.9009 1.9009 1.4894 1.4894
1.1474 1.1474 0.8761 0.8761 0.9423 0.9423 0.6460 0.6460 0.8699 0.8699
0.6237 0.6237 0.6392 0.5516 0.5516 0.1436 0.1292 0.1292 0.0772 0.4652
0.4652 0.3751 0.3751 0.3762 0.2793 0.2238 0.2238 0.1353 0.1353 0.1069
0.0384 0.0199 0.0061 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22620.61878941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.06217143
PAW double counting = 787025.03427050 -786655.35438703
entropy T*S EENTRO = -0.00748417
eigenvalues EBANDS = -1254.48133753
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.57726713 eV
energy without entropy = 602.58475131 energy(sigma->0) = 602.57976186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 867
total energy-change (2. order) : 0.7214411E+01 (-0.4609988E+00)
number of electron 144.0000016 magnetization
augmentation part -1.9711722 magnetization
Broyden mixing:
rms(total) = 0.37412E+02 rms(broyden)= 0.37412E+02
rms(prec ) = 0.37532E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
2.5585 2.5585 2.2079 2.2079 2.0295 1.8578 1.8578 1.4346 1.2072 1.2072
1.1996 1.0653 0.7675 0.7675 0.9203 0.9203 0.8012 0.8012 0.7703 0.7703
0.1234 0.4749 0.4749 0.0612 0.0612 0.2931 0.2931 0.1081 0.1081 0.0081
0.0150 0.0861 0.0861 0.5701 0.2239 0.2239 0.2780 0.3892 0.3892 0.4925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22617.17583143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.46289344
PAW double counting = 780253.72608867 -779883.56362708
entropy T*S EENTRO = -0.01347430
eigenvalues EBANDS = -1251.58719430
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.79167835 eV
energy without entropy = 609.80515265 energy(sigma->0) = 609.79616978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.8350959E+02 (-0.1323097E+02)
number of electron 144.0000205 magnetization
augmentation part -0.4505402 magnetization
Broyden mixing:
rms(total) = 0.23372E+02 rms(broyden)= 0.23372E+02
rms(prec ) = 0.23464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.5350 2.5350 2.2039 2.1555 2.1555 1.8838 1.8838 1.3854 1.2113 1.2113
1.1016 1.1016 1.0423 0.8514 0.8514 0.7337 0.7337 0.9299 0.7153 0.7153
0.5755 0.5755 0.1280 0.5730 0.3240 0.3240 0.0659 0.0659 0.4681 0.4681
0.1194 0.1194 0.0080 0.0151 0.0602 0.1022 0.2229 0.2229 0.2561 0.3903
0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22665.90796169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.96924749
PAW double counting = 1018555.74746914 -1018180.78101533
entropy T*S EENTRO = -0.00710454
eigenvalues EBANDS = -1116.66218992
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 693.30126850 eV
energy without entropy = 693.30837304 energy(sigma->0) = 693.30363668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.1557341E+02 (-0.1006911E+02)
number of electron 143.9999962 magnetization
augmentation part 0.1096611 magnetization
Broyden mixing:
rms(total) = 0.25097E+02 rms(broyden)= 0.25097E+02
rms(prec ) = 0.25182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8193
2.5819 2.5819 2.2855 2.0645 2.0645 2.0682 1.7463 1.3111 1.3111 1.2681
1.2681 0.9599 0.9599 1.0181 1.0181 0.7767 0.7767 0.8223 0.7405 0.7405
0.6709 0.6709 0.1294 0.3378 0.3378 0.0803 0.0803 0.0081 0.0150 0.0589
0.0589 0.1091 0.1091 0.2213 0.2213 0.5344 0.4633 0.4633 0.2653 0.3912
0.3912 0.4295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22671.28603984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.33894063
PAW double counting = 1017681.28482581 -1017307.05169930
entropy T*S EENTRO = 0.00303973
eigenvalues EBANDS = -1125.50403331
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 677.72785707 eV
energy without entropy = 677.72481734 energy(sigma->0) = 677.72684383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) :-0.9208591E+01 (-0.8173324E+00)
number of electron 143.9999999 magnetization
augmentation part 0.1200221 magnetization
Broyden mixing:
rms(total) = 0.26302E+02 rms(broyden)= 0.26302E+02
rms(prec ) = 0.26399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8316
2.5397 2.5397 2.2881 2.0584 2.0584 2.0527 1.6121 1.6121 1.4245 1.4245
1.1816 1.1816 1.1302 0.9949 0.9949 0.7584 0.7584 0.7144 0.7144 0.8491
0.7010 0.7010 0.6995 0.5541 0.5541 0.3525 0.3525 0.1175 0.4860 0.3768
0.3768 0.4262 0.0527 0.0527 0.1155 0.1155 0.2795 0.2161 0.1775 0.0914
0.0081 0.0146 0.0483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22707.66784910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.89229498
PAW double counting = 1007503.80181347 -1007130.99745782
entropy T*S EENTRO = 0.02627810
eigenvalues EBANDS = -1097.47863650
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.51926647 eV
energy without entropy = 668.49298838 energy(sigma->0) = 668.51050711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.6898890E+01 (-0.3730967E+00)
number of electron 144.0000019 magnetization
augmentation part 0.1203307 magnetization
Broyden mixing:
rms(total) = 0.25152E+02 rms(broyden)= 0.25152E+02
rms(prec ) = 0.25260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
2.5540 2.5540 2.3110 2.0757 2.0757 2.0618 1.5586 1.5586 1.6333 1.1946
1.1946 1.3108 1.3108 0.8397 0.8397 1.0094 1.0094 0.7527 0.7527 0.7804
0.7298 0.7298 0.6743 0.6743 0.1127 0.1331 0.1331 0.0515 0.0515 0.0081
0.0142 0.0655 0.1104 0.1491 0.3944 0.3944 0.5089 0.5089 0.5052 0.2994
0.2994 0.3092 0.3092 0.4184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22725.96666775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.97850548
PAW double counting = 1024108.68431650 -1023736.47676664
entropy T*S EENTRO = 0.01958370
eigenvalues EBANDS = -1085.56141778
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 661.62037686 eV
energy without entropy = 661.60079316 energy(sigma->0) = 661.61384896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 831
total energy-change (2. order) :-0.4049420E+01 (-0.7346074E+00)
number of electron 144.0000007 magnetization
augmentation part 0.1539625 magnetization
Broyden mixing:
rms(total) = 0.24955E+02 rms(broyden)= 0.24955E+02
rms(prec ) = 0.25068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8494
2.5244 2.3959 2.1035 2.1035 2.0545 1.8546 1.8546 1.4566 1.4566 1.5652
1.0802 1.0802 0.9044 0.9044 0.9082 0.9082 0.6721 0.6721 0.7635 0.7635
0.7075 0.7075 0.2041 0.2041 0.1241 0.6315 0.4564 0.4564 0.3337 0.3337
0.4691 0.4278 0.3862 0.2697 0.0804 0.0804 0.0168 0.0388 0.0081 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22746.00386707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 16.10405185
PAW double counting = 1026057.29049839 -1025684.55707927
entropy T*S EENTRO = 0.01453801
eigenvalues EBANDS = -1070.22000813
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 657.57095712 eV
energy without entropy = 657.55641911 energy(sigma->0) = 657.56611112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 897
total energy-change (2. order) : 0.3473548E+02 (-0.6232010E+01)
number of electron 143.9999990 magnetization
augmentation part -0.3035436 magnetization
Broyden mixing:
rms(total) = 0.25170E+02 rms(broyden)= 0.25170E+02
rms(prec ) = 0.25226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8557
2.6113 2.3978 2.1109 2.1109 2.0506 2.0506 1.8342 1.4551 1.4551 1.5398
1.1243 1.1243 0.9052 0.9052 0.9811 0.8221 0.8221 0.6244 0.6244 0.8308
0.8308 0.2166 0.2166 0.6658 0.6658 0.1249 0.6326 0.4539 0.4539 0.3390
0.3390 0.4531 0.4142 0.3949 0.2694 0.0149 0.0750 0.0750 0.0450 0.0082
0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22754.33944529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.02051525
PAW double counting = 1031870.67820094 -1031493.95063518
entropy T*S EENTRO = 0.01411178
eigenvalues EBANDS = -1035.05913826
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 692.30643260 eV
energy without entropy = 692.29232082 energy(sigma->0) = 692.30172867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) :-0.1565253E+02 (-0.1949625E+01)
number of electron 144.0000008 magnetization
augmentation part 0.0017273 magnetization
Broyden mixing:
rms(total) = 0.26401E+02 rms(broyden)= 0.26401E+02
rms(prec ) = 0.26498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8689
2.6850 2.4705 2.0708 2.0708 2.0708 2.0708 1.7938 1.7938 1.4100 1.4100
1.1568 1.1568 1.2478 0.8587 0.8587 0.9029 0.9029 0.8241 0.8241 0.6560
0.6560 0.2208 0.2208 0.1299 0.6960 0.6960 0.6501 0.6501 0.0072 0.0081
0.0156 0.0622 0.0622 0.0841 0.4442 0.4442 0.2559 0.3282 0.3282 0.4105
0.4105 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22878.56421382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.47951433
PAW double counting = 1025562.95059481 -1025184.48952610
entropy T*S EENTRO = 0.00319477
eigenvalues EBANDS = -928.66848437
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 676.65390296 eV
energy without entropy = 676.65070819 energy(sigma->0) = 676.65283804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.1387039E+02 (-0.2664508E+01)
number of electron 143.9999993 magnetization
augmentation part 0.1741027 magnetization
Broyden mixing:
rms(total) = 0.27028E+02 rms(broyden)= 0.27028E+02
rms(prec ) = 0.27154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
2.7051 2.4155 2.1235 2.1235 2.0727 2.0727 1.8797 1.5888 1.3846 1.3846
1.1740 1.1740 1.1787 0.8563 0.8563 0.9746 0.9746 0.6559 0.6559 0.1391
0.2547 0.2547 0.7891 0.7891 0.6814 0.6814 0.4309 0.4309 0.0023 0.0080
0.0173 0.0705 0.0705 0.0948 0.6466 0.5969 0.5969 0.2063 0.2700 0.3795
0.3795 0.4179 0.4752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22937.94000260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.43335565
PAW double counting = 1029073.91907428 -1028694.80177137
entropy T*S EENTRO = -0.01070580
eigenvalues EBANDS = -884.75925923
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 662.78351427 eV
energy without entropy = 662.79422007 energy(sigma->0) = 662.78708287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1830661E+02 (-0.3529642E+03)
number of electron 144.0000033 magnetization
augmentation part 0.1390937 magnetization
Broyden mixing:
rms(total) = 0.26882E+02 rms(broyden)= 0.26882E+02
rms(prec ) = 0.26984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8439
2.6957 2.4213 2.1287 2.1287 2.0900 2.0900 1.7875 1.5647 1.4612 1.4612
1.1724 1.1724 1.1788 0.7234 0.7234 0.8627 0.8627 0.9425 0.9425 0.1323
0.2421 0.2421 0.7708 0.7708 0.6683 0.6683 0.0717 0.4293 0.4293 0.0064
0.0080 0.0164 0.0703 0.0703 0.0906 0.6272 0.6272 0.5103 0.5103 0.2757
0.2757 0.3928 0.3928 0.4228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22932.85796052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.40278998
PAW double counting = 1032627.53551034 -1032248.32234357
entropy T*S EENTRO = 0.03579238
eigenvalues EBANDS = -871.64648385
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 681.09012811 eV
energy without entropy = 681.05433573 energy(sigma->0) = 681.07819731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 795
total energy-change (2. order) :-0.7437554E+01 (-0.6186993E+01)
number of electron 144.0000005 magnetization
augmentation part 0.0848058 magnetization
Broyden mixing:
rms(total) = 0.26590E+02 rms(broyden)= 0.26590E+02
rms(prec ) = 0.26704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
2.5416 2.2677 2.2677 2.2938 2.1098 1.8128 1.8128 1.5395 1.5395 1.4698
1.4698 0.6084 0.6084 1.0051 0.8662 0.8662 0.7877 0.7877 0.8189 0.8189
0.8455 0.8455 0.1665 0.1355 0.1991 0.1991 0.5960 0.5482 0.5482 0.4444
0.4444 0.3696 0.3696 0.3008 0.1215 0.0718 0.0251 0.0138 0.0138 0.0090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22934.74356762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.43094063
PAW double counting = 1031594.78094987 -1031215.58450887
entropy T*S EENTRO = 0.02373839
eigenvalues EBANDS = -877.19780152
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.65257423 eV
energy without entropy = 673.62883583 energy(sigma->0) = 673.64466143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) : 0.5411586E+01 (-0.1732215E+01)
number of electron 143.9999999 magnetization
augmentation part 0.2391670 magnetization
Broyden mixing:
rms(total) = 0.25203E+02 rms(broyden)= 0.25203E+02
rms(prec ) = 0.25305E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8750
2.5633 2.2767 2.2767 2.1193 2.1193 1.9124 1.9124 1.5292 1.5292 1.4719
1.4719 1.1905 0.6890 0.6890 0.9782 0.8889 0.8889 0.7208 0.7208 0.8182
0.8182 0.2217 0.8212 0.8212 0.1431 0.1975 0.1975 0.5858 0.5858 0.5908
0.4381 0.4381 0.3444 0.3444 0.2867 0.1146 0.0724 0.0243 0.0260 0.0260
0.0088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22860.57100961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.65155863
PAW double counting = 1074517.07823994 -1074137.04744138
entropy T*S EENTRO = 0.00030095
eigenvalues EBANDS = -943.99031160
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 679.06416028 eV
energy without entropy = 679.06385933 energy(sigma->0) = 679.06405996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) :-0.1601082E+02 (-0.1339310E+01)
number of electron 143.9999983 magnetization
augmentation part 0.2750629 magnetization
Broyden mixing:
rms(total) = 0.26129E+02 rms(broyden)= 0.26129E+02
rms(prec ) = 0.26256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8972
2.5294 2.5294 2.2716 2.2716 2.2417 2.0706 1.8851 1.4464 1.4464 1.5723
1.4794 1.4794 1.0663 1.0663 0.6291 0.6291 0.8389 0.8389 0.7603 0.7603
0.9015 0.8191 0.8191 0.7660 0.1910 0.1378 0.2141 0.2141 0.5747 0.5747
0.5436 0.4416 0.4416 0.3465 0.3465 0.2793 0.1175 0.0715 0.0189 0.0212
0.0212 0.0087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22958.17267902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.16922155
PAW double counting = 1101272.40087729 -1100892.26002696
entropy T*S EENTRO = 0.02003951
eigenvalues EBANDS = -863.04691757
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 663.05333816 eV
energy without entropy = 663.03329865 energy(sigma->0) = 663.04665832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.7720759E+01 (-0.8771442E+00)
number of electron 144.0000011 magnetization
augmentation part 0.2715391 magnetization
Broyden mixing:
rms(total) = 0.24869E+02 rms(broyden)= 0.24869E+02
rms(prec ) = 0.25018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
2.6226 2.6226 2.2147 2.2147 2.1558 2.0675 1.9413 1.6050 1.6050 1.4341
1.4341 1.4234 1.1078 1.1078 0.6453 0.6453 0.9105 0.9105 0.1432 0.1432
0.2184 0.2184 0.7641 0.7641 0.9213 0.0221 0.0223 0.0223 0.0087 0.0697
0.1147 0.8173 0.8173 0.7123 0.7123 0.2692 0.3599 0.3599 0.3881 0.4581
0.5665 0.5665 0.5519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22986.13532140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.48988620
PAW double counting = 1136379.53976501 -1135999.85927304
entropy T*S EENTRO = -0.00323389
eigenvalues EBANDS = -842.64206664
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 655.33257958 eV
energy without entropy = 655.33581347 energy(sigma->0) = 655.33365754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.3862757E+01 (-0.2756846E+00)
number of electron 144.0000013 magnetization
augmentation part 0.2843305 magnetization
Broyden mixing:
rms(total) = 0.25449E+02 rms(broyden)= 0.25449E+02
rms(prec ) = 0.25566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9131
2.8813 2.4725 2.2341 2.2341 2.1344 1.9862 1.9127 1.9127 1.5092 1.5092
1.6081 1.4270 1.4270 0.8501 0.8501 0.1618 0.1345 0.2225 0.2225 0.6507
0.6507 0.8703 0.8703 0.7781 0.7781 0.8832 0.8832 0.8199 0.8199 0.0157
0.0103 0.0103 0.0114 0.0740 0.1046 0.7142 0.2860 0.3671 0.3671 0.5559
0.5559 0.4515 0.4515 0.5073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22912.01699751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.41753738
PAW double counting = 1138891.85683856 -1138512.51882911
entropy T*S EENTRO = 0.00656282
eigenvalues EBANDS = -911.49259862
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 659.19533688 eV
energy without entropy = 659.18877406 energy(sigma->0) = 659.19314927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.8076252E+01 (-0.6685392E+00)
number of electron 144.0000010 magnetization
augmentation part 0.3668531 magnetization
Broyden mixing:
rms(total) = 0.25426E+02 rms(broyden)= 0.25426E+02
rms(prec ) = 0.25548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8860
2.7310 2.7310 2.1877 2.1877 2.1704 1.8450 1.6404 1.6404 1.3419 1.3419
1.3335 1.0325 1.0325 1.1207 0.6431 0.6431 1.0392 0.8157 0.8157 0.9086
0.7490 0.7490 0.1453 0.2158 0.2158 0.6561 0.6561 0.0863 0.0863 0.0126
0.0042 0.0020 0.1071 0.1071 0.2687 0.3269 0.5343 0.4398 0.4398 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22895.82529596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.99534285
PAW double counting = 1158692.58735964 -1158312.87760504
entropy T*S EENTRO = 0.00298750
eigenvalues EBANDS = -935.70652745
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.11908489 eV
energy without entropy = 651.11609739 energy(sigma->0) = 651.11808906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.2738864E+01 (-0.1725275E+01)
number of electron 144.0000019 magnetization
augmentation part 0.0910473 magnetization
Broyden mixing:
rms(total) = 0.25375E+02 rms(broyden)= 0.25375E+02
rms(prec ) = 0.25479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8897
2.7429 2.7429 2.1873 2.1873 2.1526 1.8945 1.7085 1.6249 1.2992 1.2992
1.3308 0.9663 0.9663 1.1940 1.1204 0.9229 0.9229 0.9375 0.2855 0.2855
0.7510 0.7510 0.6032 0.6032 0.7766 0.7766 0.6251 0.1257 0.4792 0.4331
0.4331 0.3531 0.3531 0.2578 0.0758 0.0758 0.1064 0.1064 0.0126 0.0042
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22938.50474020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 19.36255629
PAW double counting = 1157976.90011319 -1157596.41670652
entropy T*S EENTRO = -0.03256042
eigenvalues EBANDS = -892.39353686
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.85794884 eV
energy without entropy = 653.89050926 energy(sigma->0) = 653.86880231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) :-0.2647811E+01 (-0.3288686E+01)
number of electron 144.0000001 magnetization
augmentation part 0.1273014 magnetization
Broyden mixing:
rms(total) = 0.24503E+02 rms(broyden)= 0.24503E+02
rms(prec ) = 0.24614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8979
2.6827 2.6827 2.2878 2.2878 1.9910 1.8343 1.7346 1.5742 1.3513 1.3513
1.2299 1.2299 1.2723 1.2723 0.9483 0.9483 0.3737 0.3737 0.1245 0.9905
0.9392 0.7861 0.7861 0.4391 0.4391 0.6777 0.6777 0.7613 0.7613 0.0655
0.0655 0.0126 0.0126 0.0080 0.0910 0.1121 0.5609 0.4775 0.4775 0.3852
0.3852 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22930.36709584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.92572192
PAW double counting = 1179629.89387661 -1179249.24642987
entropy T*S EENTRO = -0.00766539
eigenvalues EBANDS = -902.93109261
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.21013818 eV
energy without entropy = 651.21780356 energy(sigma->0) = 651.21269330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) : 0.1213032E+01 (-0.2315099E+01)
number of electron 144.0000009 magnetization
augmentation part 0.0626987 magnetization
Broyden mixing:
rms(total) = 0.23943E+02 rms(broyden)= 0.23943E+02
rms(prec ) = 0.24055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8977
2.6962 2.6962 2.2550 1.9928 1.9525 1.9525 1.9121 1.9121 1.8221 1.3997
1.3997 1.3160 0.9774 0.9774 1.0619 1.0460 1.0460 0.3575 0.3575 0.5154
0.5154 0.8771 0.7841 0.7841 0.7031 0.7031 0.7482 0.7482 0.1232 0.5440
0.4665 0.4665 0.3848 0.3848 0.0726 0.0726 0.0083 0.0085 0.0085 0.0741
0.1138 0.1138 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22926.42119380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.89234746
PAW double counting = 1182493.26540143 -1182112.55989882
entropy T*S EENTRO = -0.00998895
eigenvalues EBANDS = -905.68632071
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 652.42316996 eV
energy without entropy = 652.43315891 energy(sigma->0) = 652.42649961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.1055587E+01 (-0.3113953E+00)
number of electron 143.9999996 magnetization
augmentation part -0.2172534 magnetization
Broyden mixing:
rms(total) = 0.24740E+02 rms(broyden)= 0.24739E+02
rms(prec ) = 0.24820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8810
2.6952 2.6952 2.2817 1.9808 1.9808 1.9247 1.9247 1.9044 1.8263 1.4048
1.4048 1.3124 0.9806 0.9806 1.0964 1.0330 1.0330 0.3485 0.3485 0.5156
0.5156 0.8781 0.7936 0.7936 0.6940 0.6940 0.7445 0.7445 0.1300 0.1011
0.1011 0.0101 0.0157 0.0157 0.0083 0.0804 0.1250 0.1344 0.5200 0.4757
0.4757 0.3909 0.3828 0.2657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22858.67599392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.85759523
PAW double counting = 1186156.13775027 -1185775.35656891
entropy T*S EENTRO = -0.00154946
eigenvalues EBANDS = -971.42529996
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.47875659 eV
energy without entropy = 653.48030605 energy(sigma->0) = 653.47927307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) :-0.2347927E+00 (-0.2758425E+00)
number of electron 144.0000009 magnetization
augmentation part 0.2036149 magnetization
Broyden mixing:
rms(total) = 0.24533E+02 rms(broyden)= 0.24533E+02
rms(prec ) = 0.24634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
2.4796 2.4796 2.2616 2.2616 2.3001 1.9379 1.9379 1.6442 1.6442 1.4869
1.4869 1.5071 1.1627 1.1213 0.8982 0.8982 0.9137 0.9137 0.4002 0.4002
0.1555 0.1555 0.7867 0.6831 0.6831 0.6364 0.6364 0.4764 0.4764 0.4978
0.4978 0.4228 0.4228 0.0234 0.2691 0.0172 0.0718 0.0718 0.1189 0.1189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22836.35189027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.31728808
PAW double counting = 1192816.37844901 -1192435.70210398
entropy T*S EENTRO = -0.01000612
eigenvalues EBANDS = -993.33059618
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 653.24396388 eV
energy without entropy = 653.25397000 energy(sigma->0) = 653.24729925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 969
total energy-change (2. order) : 0.2927679E+02 (-0.4925049E+01)
number of electron 143.9999993 magnetization
augmentation part 0.0306024 magnetization
Broyden mixing:
rms(total) = 0.19221E+02 rms(broyden)= 0.19221E+02
rms(prec ) = 0.19333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
2.5087 2.5087 2.2666 2.2666 2.3002 1.8994 1.8994 1.7384 1.7384 1.5688
1.4673 1.4673 1.0887 1.0887 1.1323 1.1323 0.9298 0.9298 0.4176 0.4176
0.8313 0.8313 0.6898 0.6898 0.6838 0.6838 0.5353 0.5353 0.0584 0.0986
0.0986 0.5154 0.5154 0.3822 0.3822 0.0106 0.2469 0.0788 0.1148 0.1148
0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22872.22376505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 18.62706694
PAW double counting = 1311355.97761571 -1310975.47085755
entropy T*S EENTRO = -0.00384634
eigenvalues EBANDS = -929.32828069
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 682.52075637 eV
energy without entropy = 682.52460272 energy(sigma->0) = 682.52203849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.1397081E+02 (-0.2301018E+01)
number of electron 143.9999968 magnetization
augmentation part -1.3250684 magnetization
Broyden mixing:
rms(total) = 0.18157E+02 rms(broyden)= 0.18157E+02
rms(prec ) = 0.18304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9532
2.5031 2.5031 2.3596 2.2603 2.2603 2.0607 2.0607 1.8251 1.6586 1.6586
1.3881 1.3881 1.2916 1.2916 1.1658 0.9617 0.9617 0.5325 0.5325 0.7963
0.7963 0.8666 0.1463 0.1463 0.7283 0.7283 0.5690 0.5690 0.5112 0.5112
0.5630 0.5630 0.4983 0.3160 0.3081 0.3081 0.0279 0.1234 0.1234 0.1239
0.0376 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22715.62313976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.42786651
PAW double counting = 1408272.51155457 -1407892.73594122
entropy T*S EENTRO = -0.02139823
eigenvalues EBANDS = -1097.95181942
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.54994579 eV
energy without entropy = 668.57134403 energy(sigma->0) = 668.55707854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1014
total energy-change (2. order) :-0.4165191E+02 (-0.3523370E+01)
number of electron 144.0000021 magnetization
augmentation part 0.1763107 magnetization
Broyden mixing:
rms(total) = 0.15618E+02 rms(broyden)= 0.15618E+02
rms(prec ) = 0.15776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
2.5268 2.5042 2.3099 2.3099 2.3124 2.1934 2.1934 1.8273 1.5836 1.5836
1.5511 1.5511 1.2537 1.0346 1.0346 1.1118 1.1118 0.5354 0.5354 0.7744
0.7744 0.8530 0.8530 0.7147 0.7147 0.5624 0.5624 0.1172 0.1172 0.0100
0.0100 0.0332 0.1314 0.1314 0.1197 0.4546 0.4546 0.2950 0.2950 0.3007
0.5658 0.5658 0.5366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22487.74452015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.94713255
PAW double counting = 1619315.85320748 -1618936.79964046
entropy T*S EENTRO = -0.00502650
eigenvalues EBANDS = -1361.29594146
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.89803480 eV
energy without entropy = 626.90306131 energy(sigma->0) = 626.89971030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 885
total energy-change (2. order) : 0.1315777E-01 (-0.2875221E+01)
number of electron 144.0000023 magnetization
augmentation part 0.6589913 magnetization
Broyden mixing:
rms(total) = 0.14241E+02 rms(broyden)= 0.14241E+02
rms(prec ) = 0.14446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9591
2.5434 2.5434 2.4191 2.3258 2.3258 2.1877 2.1877 1.7972 1.5486 1.5486
1.5922 1.5922 1.5118 1.2545 0.5912 0.5912 1.0354 1.0354 0.9153 0.9153
0.7684 0.7684 0.8323 0.7319 0.7319 0.2417 0.2417 0.7148 0.5231 0.5231
0.5793 0.5793 0.5332 0.4067 0.4067 0.0320 0.0320 0.0062 0.0822 0.0822
0.1130 0.1931 0.2744 0.3420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22337.40824782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 10.38785159
PAW double counting = 1695357.69450457 -1694977.99761000
entropy T*S EENTRO = -0.02644186
eigenvalues EBANDS = -1510.68168725
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 626.91119257 eV
energy without entropy = 626.93763443 energy(sigma->0) = 626.92000652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) :-0.3755579E+01 (-0.1050452E+01)
number of electron 144.0000058 magnetization
augmentation part 0.2096098 magnetization
Broyden mixing:
rms(total) = 0.13791E+02 rms(broyden)= 0.13791E+02
rms(prec ) = 0.14002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9537
2.4732 2.4732 2.3855 2.3316 2.0628 2.0628 1.9155 1.6277 1.4243 1.4243
1.0716 1.0716 1.2717 1.2717 1.1933 1.0967 0.9193 0.9193 0.6899 0.6899
0.9728 0.2348 0.2348 0.5496 0.5496 0.8064 0.6714 0.6714 0.4581 0.4581
0.5435 0.5435 0.2984 0.2984 0.0860 0.0860 0.0201 0.1172 0.1172 0.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22089.04603950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.40379391
PAW double counting = 1757737.30345078 -1757356.25797522
entropy T*S EENTRO = 0.00093138
eigenvalues EBANDS = -1765.19137111
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.15561358 eV
energy without entropy = 623.15468221 energy(sigma->0) = 623.15530312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1029
total energy-change (2. order) : 0.1281963E+02 (-0.1092128E+02)
number of electron 143.9999942 magnetization
augmentation part -0.8287162 magnetization
Broyden mixing:
rms(total) = 0.14823E+02 rms(broyden)= 0.14821E+02
rms(prec ) = 0.15027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.4689 2.4689 2.3817 2.3817 2.1731 2.1731 1.7163 1.7163 1.9278 1.5964
0.7548 0.7548 1.2016 1.2016 1.2621 1.0876 1.0876 1.1205 0.7306 0.7306
0.9339 0.7965 0.7965 0.8345 0.8345 0.3819 0.3819 0.5670 0.5670 0.5599
0.4783 0.4783 0.0150 0.1058 0.1058 0.0482 0.0482 0.1089 0.2443 0.2443
0.2936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22055.42503889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 8.96646585
PAW double counting = 1583448.72910001 -1583067.95435985
entropy T*S EENTRO = 0.01303829
eigenvalues EBANDS = -1783.29678252
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.97524623 eV
energy without entropy = 635.96220794 energy(sigma->0) = 635.97090013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) :-0.4638380E+02 (-0.5380011E+01)
number of electron 143.9999971 magnetization
augmentation part -0.5935558 magnetization
Broyden mixing:
rms(total) = 0.13690E+02 rms(broyden)= 0.13690E+02
rms(prec ) = 0.13930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9739
2.5017 2.5017 2.4379 2.1505 2.0592 2.0592 1.8777 1.8777 1.6892 1.6892
1.5624 1.5624 1.2479 1.2479 0.9523 0.9523 1.0700 1.0700 0.7105 0.7105
0.9019 0.9019 0.7749 0.7749 0.1507 0.1507 0.6482 0.6482 0.6771 0.3279
0.3279 0.4949 0.4949 0.5090 0.0871 0.0871 0.0464 0.0464 0.1184 0.2554
0.2554 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21799.07691604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.78339447
PAW double counting = 1668498.33684764 -1668117.44213134
entropy T*S EENTRO = -0.00837183
eigenvalues EBANDS = -2083.94419778
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.59144847 eV
energy without entropy = 589.59982030 energy(sigma->0) = 589.59423908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) :-0.1442102E+03 (-0.9579455E+02)
number of electron 143.9999993 magnetization
augmentation part -0.1661670 magnetization
Broyden mixing:
rms(total) = 0.12666E+02 rms(broyden)= 0.12666E+02
rms(prec ) = 0.13155E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
2.5105 2.5105 2.4497 2.2187 2.0313 2.0313 2.0752 1.9324 1.5642 1.5642
1.6120 1.6120 1.5336 1.2721 0.9305 0.9305 1.0899 1.0899 0.9591 0.9591
0.6667 0.6667 0.8928 0.3208 0.3208 0.0142 0.0569 0.0569 0.0893 0.0893
0.0980 0.6340 0.6340 0.7010 0.7010 0.4100 0.4100 0.2820 0.2820 0.4978
0.4978 0.5121 0.6931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21394.25274412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.26917130
PAW double counting = 1746442.90977715 -1746060.07810198
entropy T*S EENTRO = -0.01035509
eigenvalues EBANDS = -2635.39935924
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.38121138 eV
energy without entropy = 445.39156647 energy(sigma->0) = 445.38466307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1314
total energy-change (2. order) :-0.5428315E+02 (-0.1652832E+02)
number of electron 143.9999942 magnetization
augmentation part -0.2252819 magnetization
Broyden mixing:
rms(total) = 0.11979E+02 rms(broyden)= 0.11978E+02
rms(prec ) = 0.12505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9729
2.5090 2.5090 2.4116 2.2230 2.0467 2.0467 2.0919 1.9336 1.6191 1.6191
1.5445 1.5445 1.4352 1.2072 1.2072 1.1894 1.0573 0.8614 0.8614 0.9432
0.8919 0.6843 0.6843 0.6322 0.6322 0.7096 0.7096 0.6991 0.4091 0.4091
0.5650 0.5650 0.3382 0.3382 0.0068 0.0610 0.0610 0.1416 0.1416 0.0672
0.1399 0.4033 0.4033 0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21264.43353520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.30283458
PAW double counting = 1791094.96048570 -1790712.62769009
entropy T*S EENTRO = 0.00250208
eigenvalues EBANDS = -2819.04936081
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 391.09805961 eV
energy without entropy = 391.09555753 energy(sigma->0) = 391.09722558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 903
total energy-change (2. order) : 0.1467281E+02 (-0.2675124E+02)
number of electron 143.9999970 magnetization
augmentation part -0.4045240 magnetization
Broyden mixing:
rms(total) = 0.11979E+02 rms(broyden)= 0.11978E+02
rms(prec ) = 0.12516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9925
2.6037 2.4018 2.4018 2.2541 2.2541 2.2359 1.9328 1.8929 1.7691 1.7691
1.4552 1.4552 1.1665 1.1665 1.0747 1.0747 1.1354 0.6665 0.6665 0.9031
0.6792 0.6792 0.6939 0.6939 0.6984 0.0425 0.3759 0.3759 0.0126 0.0347
0.1004 0.1004 0.1895 0.1895 0.4811 0.4811 0.2620 0.4207 0.4207 0.4882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21265.17603475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 7.57264666
PAW double counting = 1789670.26189758 -1789287.84602455
entropy T*S EENTRO = 0.01403673
eigenvalues EBANDS = -2803.99847853
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.77086649 eV
energy without entropy = 405.75682976 energy(sigma->0) = 405.76618758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 789
total energy-change (2. order) : 0.9681485E+02 (-0.3380935E+02)
number of electron 143.9999922 magnetization
augmentation part -0.8233810 magnetization
Broyden mixing:
rms(total) = 0.10599E+02 rms(broyden)= 0.10599E+02
rms(prec ) = 0.11073E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0032
2.6512 2.3226 2.3226 2.3987 2.3987 2.1037 2.1037 1.9642 1.9642 1.7356
1.7356 1.3898 1.1648 1.1648 1.1399 1.0235 1.0235 0.7968 0.7968 0.6742
0.6742 0.0474 0.3735 0.3735 0.0071 0.0365 0.1012 0.1012 0.2288 0.2288
0.8786 0.7217 0.7217 0.7392 0.6897 0.2415 0.3893 0.3893 0.4904 0.4121
0.4121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21197.50650779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.07564400
PAW double counting = 1751982.61751233 -1751601.54775090
entropy T*S EENTRO = 0.00370481
eigenvalues EBANDS = -2774.99970580
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 502.58572000 eV
energy without entropy = 502.58201520 energy(sigma->0) = 502.58448507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) :-0.6295722E+02 (-0.7504322E+01)
number of electron 143.9999995 magnetization
augmentation part -2.4748715 magnetization
Broyden mixing:
rms(total) = 0.10731E+02 rms(broyden)= 0.10730E+02
rms(prec ) = 0.11413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0052
2.3930 2.3930 2.5953 2.4659 2.4659 2.2797 1.7051 1.7051 2.0879 2.0033
1.8294 1.8294 1.1504 1.1504 1.0008 1.0008 1.0107 1.0107 0.8248 0.8248
0.8756 0.0505 0.3139 0.3139 0.0059 0.0364 0.1007 0.1274 0.2419 0.2419
0.2845 0.2845 0.4369 0.4369 0.6253 0.6253 0.6686 0.5891 0.5891 0.4965
0.5740 0.5740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -20891.26900493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11.76238189
PAW double counting = 1804543.15207364 -1804160.82847999
entropy T*S EENTRO = -0.03383464
eigenvalues EBANDS = -3148.09746145
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.62849786 eV
energy without entropy = 439.66233250 energy(sigma->0) = 439.63977608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.4628402E+02 (-0.6858640E+01)
number of electron 143.9999976 magnetization
augmentation part -1.0627323 magnetization
Broyden mixing:
rms(total) = 0.10441E+02 rms(broyden)= 0.10440E+02
rms(prec ) = 0.11068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0169
2.6064 2.4171 2.4171 2.4379 2.4379 2.3559 2.0981 2.0236 2.0236 1.6532
1.6532 1.5990 1.3423 1.3423 1.1801 1.1801 0.9755 0.9755 1.0246 0.6036
0.6036 0.8858 0.7080 0.7080 0.7209 0.7209 0.6509 0.6509 0.0621 0.3483
0.3483 0.4994 0.4994 0.0180 0.0312 0.0312 0.1118 0.2018 0.2018 0.2176
0.2687 0.3936 0.4982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -20861.27811323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.24943390
PAW double counting = 1788955.17189218 -1788570.60770444
entropy T*S EENTRO = 0.00217664
eigenvalues EBANDS = -3224.13602615
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.34448226 eV
energy without entropy = 393.34230562 energy(sigma->0) = 393.34375671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4969406E+01 (-0.1664400E+01)
number of electron 143.9999967 magnetization
augmentation part -0.9160385 magnetization
Broyden mixing:
rms(total) = 0.10099E+02 rms(broyden)= 0.10099E+02
rms(prec ) = 0.10751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
2.5899 2.4284 2.4284 2.3996 2.3996 2.3685 2.1644 2.0882 2.0310 1.5840
1.5840 1.4970 1.4970 1.3916 1.1978 1.1978 0.9619 0.9619 1.0192 0.8638
0.5474 0.5474 0.7184 0.7184 0.7720 0.7720 0.0691 0.3624 0.3624 0.6356
0.6356 0.5043 0.5043 0.0219 0.0219 0.0374 0.0374 0.1178 0.2018 0.2018
0.2244 0.2883 0.3881 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -20871.88395693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.21400264
PAW double counting = 1786905.71482021 -1786521.19997571
entropy T*S EENTRO = 0.00168962
eigenvalues EBANDS = -3208.47551443
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.31388875 eV
energy without entropy = 398.31219912 energy(sigma->0) = 398.31332554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.6348425E+01 (-0.7201481E+02)
number of electron 143.9999971 magnetization
augmentation part -0.8665314 magnetization
Broyden mixing:
rms(total) = 0.10069E+02 rms(broyden)= 0.10068E+02
rms(prec ) = 0.10726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.5951 2.1980 2.1980 2.4510 2.3863 2.3219 2.0799 2.0799 1.5572 1.5572
1.6567 1.4060 1.4060 1.4124 0.9997 0.9997 1.0164 1.0164 0.7820 0.7820
0.6919 0.6919 0.7773 0.6077 0.6077 0.4417 0.4417 0.1047 0.0655 0.2994
0.2994 0.0132 0.0626 0.0626 0.1041 0.1120 0.1614 0.3702 0.3702 0.3014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -20873.51707030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.23688122
PAW double counting = 1783212.30751692 -1782827.71401512
entropy T*S EENTRO = 0.00063555
eigenvalues EBANDS = -3200.59445747
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.66231414 eV
energy without entropy = 404.66167859 energy(sigma->0) = 404.66210229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.2264149E+03 (-0.1721392E+02)
number of electron 143.9999906 magnetization
augmentation part -1.4569488 magnetization
Broyden mixing:
rms(total) = 0.10863E+02 rms(broyden)= 0.10863E+02
rms(prec ) = 0.11146E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9969
2.4261 2.4261 2.5947 2.4213 2.4213 2.2640 2.2640 1.9438 1.8192 1.5223
1.5223 1.5573 1.5573 1.3326 1.3326 0.9551 0.9551 0.7203 0.7203 0.8930
0.8930 0.7406 0.7406 0.4737 0.4737 0.5884 0.5884 0.4904 0.4904 0.0817
0.0817 0.2649 0.2649 0.0543 0.0543 0.0615 0.0615 0.0884 0.1520 0.2701
0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22225.94759036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12.74036868
PAW double counting = 1435512.13967019 -1435130.32269785
entropy T*S EENTRO = -0.01262886
eigenvalues EBANDS = -1622.46272831
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.07721684 eV
energy without entropy = 631.08984569 energy(sigma->0) = 631.08142646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.8455603E+02 (-0.7981588E+01)
number of electron 143.9999989 magnetization
augmentation part -1.4002492 magnetization
Broyden mixing:
rms(total) = 0.92248E+01 rms(broyden)= 0.92246E+01
rms(prec ) = 0.96409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0034
2.7020 2.3208 2.3208 2.4738 2.4738 2.4747 2.2273 1.9675 1.7210 1.6767
1.6767 1.5246 1.5246 1.3780 1.3780 0.9329 0.9329 0.9523 0.9523 0.7239
0.7239 0.5686 0.5686 0.0791 0.0791 0.0577 0.0577 0.0310 0.1252 0.1252
0.0929 0.2614 0.2614 0.7050 0.7050 0.4594 0.4594 0.6357 0.6357 0.5575
0.3089 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22151.30192434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.22603996
PAW double counting = 1399314.76595461 -1398931.09220459
entropy T*S EENTRO = 0.00124423
eigenvalues EBANDS = -1786.02074297
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 546.52119025 eV
energy without entropy = 546.51994602 energy(sigma->0) = 546.52077550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.7670065E+02 (-0.6089561E+01)
number of electron 144.0000002 magnetization
augmentation part -0.9681863 magnetization
Broyden mixing:
rms(total) = 0.11771E+02 rms(broyden)= 0.11770E+02
rms(prec ) = 0.12277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0205
2.7013 2.4965 2.4965 2.4773 2.2516 2.2516 2.2322 2.0772 1.8216 1.8216
1.6791 1.6791 1.7030 1.2896 1.2896 1.1256 1.1256 0.9993 0.9993 0.7192
0.7192 0.6454 0.6454 0.7495 0.7495 0.1317 0.4953 0.4953 0.0576 0.0048
0.1124 0.1124 0.0418 0.0919 0.2774 0.2774 0.6141 0.6141 0.5478 0.4677
0.1988 0.3038 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22105.44084460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 17.03520663
PAW double counting = 1319404.16197485 -1319018.95290496
entropy T*S EENTRO = -0.01345323
eigenvalues EBANDS = -1911.91225712
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.82054493 eV
energy without entropy = 469.83399816 energy(sigma->0) = 469.82502934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 975
total energy-change (2. order) :-0.2734196E+02 (-0.3648840E+01)
number of electron 143.9999972 magnetization
augmentation part -0.8473057 magnetization
Broyden mixing:
rms(total) = 0.14848E+02 rms(broyden)= 0.14848E+02
rms(prec ) = 0.15301E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0279
2.7013 2.4544 2.4544 2.4761 2.4761 2.4847 2.1903 2.1903 1.8706 1.8706
1.7635 1.7635 1.4852 1.4852 1.3422 1.1145 1.1145 0.9569 0.9569 0.7269
0.7269 0.1221 0.7712 0.7712 0.0579 0.0103 0.0372 0.1213 0.1213 0.0923
0.4482 0.4482 0.2706 0.2706 0.6842 0.6842 0.6493 0.6493 0.5197 0.5197
0.5301 0.2766 0.2766 0.2917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22098.77048106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.47528152
PAW double counting = 1310399.20025253 -1310016.03069491
entropy T*S EENTRO = 0.02137434
eigenvalues EBANDS = -1947.35996649
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.47858927 eV
energy without entropy = 442.45721493 energy(sigma->0) = 442.47146449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 777
total energy-change (2. order) :-0.6404016E+02 (-0.8184774E+01)
number of electron 143.9999919 magnetization
augmentation part -0.8940195 magnetization
Broyden mixing:
rms(total) = 0.14308E+02 rms(broyden)= 0.14308E+02
rms(prec ) = 0.14847E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0186
2.5313 2.5313 2.5495 2.4320 2.3236 2.3236 2.0561 1.9197 1.9197 1.6815
1.6815 1.5668 1.5668 1.3974 1.0552 1.0552 0.8530 0.8530 0.9546 0.5555
0.5555 0.7398 0.7398 0.0949 0.6220 0.6220 0.5259 0.5259 0.0596 0.0144
0.0341 0.1107 0.1107 0.1071 0.3537 0.3537 0.4914 0.2213 0.3273 0.3273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21921.14743358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.67508652
PAW double counting = 1326509.97749959 -1326125.38594761
entropy T*S EENTRO = 0.01939909
eigenvalues EBANDS = -2193.64300105
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.43842632 eV
energy without entropy = 378.41902722 energy(sigma->0) = 378.43195995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1645359E+03 (-0.3722971E+01)
number of electron 143.9999994 magnetization
augmentation part -1.1719502 magnetization
Broyden mixing:
rms(total) = 0.15558E+02 rms(broyden)= 0.15558E+02
rms(prec ) = 0.16120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0105
2.5404 2.4675 2.4675 2.4144 2.2628 2.2628 1.6429 1.6429 2.0636 1.9285
1.6950 1.6950 1.5210 1.5210 0.9843 0.9843 0.7025 0.7025 1.0481 1.0481
0.9937 0.1345 0.7433 0.7433 0.4951 0.4951 0.5501 0.5501 0.0442 0.0246
0.0246 0.1143 0.1143 0.1054 0.2833 0.2833 0.5161 0.5161 0.4238 0.3862
0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21684.47148688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.81022150
PAW double counting = 1306626.12050672 -1306238.50041296
entropy T*S EENTRO = -0.00209368
eigenvalues EBANDS = -2602.99705546
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 213.90250259 eV
energy without entropy = 213.90459627 energy(sigma->0) = 213.90320048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.4189753E+02 (-0.3185510E+01)
number of electron 143.9999964 magnetization
augmentation part -1.3228104 magnetization
Broyden mixing:
rms(total) = 0.18909E+02 rms(broyden)= 0.18909E+02
rms(prec ) = 0.19376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
2.5950 2.2556 2.2556 2.4907 2.3618 2.4046 2.1029 2.0078 1.6054 1.6054
1.6891 1.6891 1.5554 1.5554 0.7474 0.7474 1.0669 1.0669 0.9711 0.9711
0.9573 0.8005 0.8005 0.1575 0.4634 0.4634 0.5395 0.5395 0.5888 0.5888
0.5149 0.0459 0.2919 0.2919 0.0278 0.0278 0.1068 0.1068 0.1027 0.1925
0.3736 0.3033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21605.77859607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.31342597
PAW double counting = 1383585.20343607 -1383197.07937169
entropy T*S EENTRO = -0.00665588
eigenvalues EBANDS = -2638.79502948
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 255.80003227 eV
energy without entropy = 255.80668815 energy(sigma->0) = 255.80225090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1083
total energy-change (2. order) : 0.4714437E+02 (-0.1322359E+01)
number of electron 143.9999956 magnetization
augmentation part -1.4145951 magnetization
Broyden mixing:
rms(total) = 0.20420E+02 rms(broyden)= 0.20420E+02
rms(prec ) = 0.20836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9972
2.7081 2.4936 2.3547 2.3547 2.3590 2.1918 2.1918 1.8919 1.7799 1.7799
1.6075 1.6075 1.5585 1.5585 0.7831 0.7831 1.0446 1.0446 1.0049 1.0049
0.9651 0.1753 0.4948 0.4948 0.7422 0.7422 0.5333 0.5333 0.5830 0.5830
0.5375 0.5375 0.4021 0.4021 0.0434 0.1366 0.1366 0.0790 0.0790 0.0399
0.0399 0.1926 0.3020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21637.01927017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.89224750
PAW double counting = 1434506.92114190 -1434119.31444630
entropy T*S EENTRO = -0.00719401
eigenvalues EBANDS = -2558.47089814
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.94440412 eV
energy without entropy = 302.95159813 energy(sigma->0) = 302.94680212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) : 0.9432125E+01 (-0.3322331E+00)
number of electron 143.9999957 magnetization
augmentation part -1.4499179 magnetization
Broyden mixing:
rms(total) = 0.18773E+02 rms(broyden)= 0.18773E+02
rms(prec ) = 0.19221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0175
2.7531 2.4705 2.4705 2.4946 2.3856 2.1836 2.1836 1.9345 1.6970 1.6970
1.7603 1.7603 1.5569 1.5569 0.9869 0.9869 0.2418 1.1081 1.1081 1.0170
1.0170 0.6766 0.6766 0.9167 0.4441 0.4441 0.0425 0.0285 0.0285 0.1081
0.1081 0.1012 0.2660 0.2660 0.2032 0.5692 0.5692 0.7259 0.7259 0.3034
0.4857 0.4857 0.6476 0.5779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21599.41062349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.51828916
PAW double counting = 1536672.26669545 -1536284.14585048
entropy T*S EENTRO = -0.00214290
eigenvalues EBANDS = -2586.79266236
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.37652873 eV
energy without entropy = 312.37867163 energy(sigma->0) = 312.37724303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.1766165E+02 (-0.1216590E+01)
number of electron 143.9999934 magnetization
augmentation part -1.6288569 magnetization
Broyden mixing:
rms(total) = 0.15887E+02 rms(broyden)= 0.15887E+02
rms(prec ) = 0.16409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
2.9250 2.4391 2.4391 2.2162 2.2162 2.1306 2.1306 1.8031 1.8031 1.7544
1.7544 1.3784 1.3784 1.3502 1.3502 0.9846 0.9846 0.8829 0.8829 0.5914
0.5914 0.9288 0.7781 0.7781 0.7548 0.5308 0.5308 0.4990 0.3264 0.3264
0.2637 0.2637 0.0543 0.0543 0.1476 0.1476 0.0317 0.0317 0.0760 0.1027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21546.71234724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.78124583
PAW double counting = 1664102.43194057 -1663714.27208591
entropy T*S EENTRO = -0.00655765
eigenvalues EBANDS = -2660.45014470
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.71487424 eV
energy without entropy = 294.72143189 energy(sigma->0) = 294.71706013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 966
total energy-change (2. order) : 0.5338338E+02 (-0.2900276E+01)
number of electron 143.9999920 magnetization
augmentation part -2.1276295 magnetization
Broyden mixing:
rms(total) = 0.13974E+02 rms(broyden)= 0.13974E+02
rms(prec ) = 0.14548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0152
2.9402 2.4095 2.4095 2.4274 2.4274 2.1231 2.1231 1.7749 1.7749 1.6869
1.6869 1.3872 1.3872 1.3911 1.3911 0.9735 0.9735 0.9484 0.9484 0.9309
0.8685 0.7655 0.7655 0.5593 0.5593 0.6722 0.5368 0.5368 0.3532 0.3532
0.4274 0.2642 0.2642 0.0604 0.0604 0.1250 0.1250 0.1039 0.0303 0.0303
0.0460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21630.77971440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.95024355
PAW double counting = 1689532.42906866 -1689145.69735841
entropy T*S EENTRO = -0.01541404
eigenvalues EBANDS = -2525.73139217
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 348.09825654 eV
energy without entropy = 348.11367058 energy(sigma->0) = 348.10339456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 921
total energy-change (2. order) : 0.2440200E+02 (-0.8641894E+00)
number of electron 143.9999951 magnetization
augmentation part -2.1770210 magnetization
Broyden mixing:
rms(total) = 0.14217E+02 rms(broyden)= 0.14217E+02
rms(prec ) = 0.14758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0077
2.8857 2.4400 2.4400 2.3731 2.3731 2.1252 2.1252 1.7856 1.7856 1.6426
1.6426 1.5176 1.5176 1.3708 1.3708 0.9296 0.9296 0.9599 0.9599 0.8201
0.8201 0.9585 0.8685 0.8685 0.4461 0.4461 0.5761 0.5761 0.5777 0.0635
0.0635 0.3330 0.3330 0.0198 0.0198 0.0359 0.1281 0.1281 0.1020 0.2724
0.2724 0.4205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21666.15666478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.73902481
PAW double counting = 1637010.51118503 -1636624.20695922
entropy T*S EENTRO = -0.02436795
eigenvalues EBANDS = -2465.30478964
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.50025161 eV
energy without entropy = 372.52461955 energy(sigma->0) = 372.50837425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1011
total energy-change (2. order) :-0.2753621E+01 (-0.1639502E+00)
number of electron 143.9999957 magnetization
augmentation part -2.1520947 magnetization
Broyden mixing:
rms(total) = 0.13619E+02 rms(broyden)= 0.13619E+02
rms(prec ) = 0.14180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0124
2.9463 2.5227 2.5227 2.3761 2.3761 2.1371 2.1371 1.7661 1.7661 1.7289
1.7289 1.4045 1.4045 1.3520 1.3520 0.9299 0.9299 1.0643 1.0643 0.8267
0.8267 0.9177 0.8396 0.8396 0.6032 0.6032 0.6070 0.5630 0.4102 0.4102
0.4900 0.4900 0.1329 0.1329 0.2981 0.2981 0.0430 0.0317 0.0317 0.1221
0.1221 0.0924 0.2911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21661.82214917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.67721280
PAW double counting = 1653081.19940877 -1652694.75293707
entropy T*S EENTRO = -0.02366349
eigenvalues EBANDS = -2472.47406473
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 369.74663047 eV
energy without entropy = 369.77029396 energy(sigma->0) = 369.75451830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 849
total energy-change (2. order) :-0.7032419E+02 (-0.2793476E+01)
number of electron 143.9999973 magnetization
augmentation part -2.1786351 magnetization
Broyden mixing:
rms(total) = 0.12616E+02 rms(broyden)= 0.12616E+02
rms(prec ) = 0.13266E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.9874 2.5749 2.5749 2.3668 2.3668 2.1763 2.1763 1.7768 1.7768 1.7337
1.7337 1.4513 1.4513 1.2167 1.2167 1.3101 1.3101 1.0787 1.0787 0.8002
0.8002 0.8015 0.8015 0.9081 0.8760 0.8760 0.5789 0.5377 0.5377 0.4386
0.4386 0.3780 0.3098 0.3098 0.0481 0.0481 0.3050 0.0289 0.0289 0.2436
0.1347 0.1347 0.1185 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21541.36539187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.26128719
PAW double counting = 1721626.33597004 -1721238.00641345
entropy T*S EENTRO = -0.00844719
eigenvalues EBANDS = -2664.73738842
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.42243965 eV
energy without entropy = 299.43088684 energy(sigma->0) = 299.42525538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 774
total energy-change (2. order) : 0.6095082E+02 (-0.4311429E+01)
number of electron 143.9999937 magnetization
augmentation part -2.3565088 magnetization
Broyden mixing:
rms(total) = 0.14088E+02 rms(broyden)= 0.14088E+02
rms(prec ) = 0.14685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
2.7488 2.4494 2.4494 2.4459 2.1018 2.1018 2.1817 2.1817 2.0067 1.7241
1.7241 1.3277 1.3277 1.3209 1.3209 1.1598 1.1598 1.1208 0.8362 0.8362
0.7004 0.7004 0.8133 0.6425 0.6425 0.4791 0.4791 0.4839 0.4839 0.0400
0.0591 0.0591 0.2487 0.2487 0.0619 0.0619 0.1801 0.2474 0.2916 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21659.99001129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.79395104
PAW double counting = 1632069.37654178 -1631682.58196881
entropy T*S EENTRO = -0.00062844
eigenvalues EBANDS = -2485.16744610
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 360.37326152 eV
energy without entropy = 360.37388996 energy(sigma->0) = 360.37347100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1182
total energy-change (2. order) :-0.1554353E+04 (-0.1413402E+04)
number of electron 143.9999705 magnetization
augmentation part -1.2201305 magnetization
Broyden mixing:
rms(total) = 0.15460E+02 rms(broyden)= 0.15373E+02
rms(prec ) = 0.16087E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0177
2.7480 2.4179 2.4179 2.4341 2.2042 2.2042 2.0464 2.0464 2.0064 1.7616
1.7616 1.3316 1.3316 1.2842 1.2842 1.1433 1.1433 1.1229 0.8436 0.8436
0.6994 0.6994 0.8029 0.6578 0.6578 0.4851 0.4851 0.3479 0.3479 0.0708
0.0306 0.0664 0.0664 0.0408 0.3967 0.3967 0.0824 0.2069 0.2069 0.2997
0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21655.12210497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.04271117
PAW double counting = 1487708.33502981 -1487318.62414918
entropy T*S EENTRO = -0.01550543
eigenvalues EBANDS = -4035.53832110
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1193.97951635 eV
energy without entropy = -1193.96401092 energy(sigma->0) = -1193.97434787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1167
total energy-change (2. order) : 0.1521828E+04 (-0.7552031E+03)
number of electron 144.0000026 magnetization
augmentation part -1.1392054 magnetization
Broyden mixing:
rms(total) = 0.12917E+02 rms(broyden)= 0.12851E+02
rms(prec ) = 0.13413E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0109
2.7531 2.4431 2.4431 2.3900 2.3900 2.3896 2.0167 1.8146 1.8146 1.8106
1.8106 1.3431 1.3431 1.3496 1.3496 1.2124 0.8593 0.8593 1.0452 1.0452
0.7196 0.7196 0.8145 0.8145 0.6445 0.0800 0.4596 0.4596 0.4714 0.4714
0.0334 0.0647 0.0647 0.0376 0.2658 0.2658 0.3661 0.3661 0.3842 0.0888
0.1515 0.2331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21642.39827569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.49081478
PAW double counting = 1477290.58405287 -1476901.25208367
entropy T*S EENTRO = 0.00655798
eigenvalues EBANDS = -2529.52561338
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 327.84827624 eV
energy without entropy = 327.84171825 energy(sigma->0) = 327.84609024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) :-0.4232041E+02 (-0.5053274E+01)
number of electron 144.0000035 magnetization
augmentation part -1.2437978 magnetization
Broyden mixing:
rms(total) = 0.15497E+02 rms(broyden)= 0.15495E+02
rms(prec ) = 0.15990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0082
2.7266 2.3904 2.3904 2.4464 2.4464 2.4212 1.9931 1.8265 1.8265 1.8024
1.8024 1.3434 1.3434 1.4597 1.4597 1.1434 1.0572 1.0572 0.8659 0.8659
0.8612 0.6086 0.6086 0.7175 0.7175 0.7044 0.6296 0.5351 0.5351 0.2877
0.2877 0.0677 0.0307 0.0307 0.0685 0.0685 0.0525 0.3958 0.3958 0.3645
0.3645 0.1607 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21649.39714046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.86096373
PAW double counting = 1398778.55866857 -1398389.38801088
entropy T*S EENTRO = -0.01002436
eigenvalues EBANDS = -2563.03941337
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.52786657 eV
energy without entropy = 285.53789093 energy(sigma->0) = 285.53120802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 999
total energy-change (2. order) : 0.1864310E+02 (-0.2885361E+01)
number of electron 143.9999986 magnetization
augmentation part -1.1937921 magnetization
Broyden mixing:
rms(total) = 0.15398E+02 rms(broyden)= 0.15398E+02
rms(prec ) = 0.15886E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9989
2.7353 2.3972 2.3972 2.4648 2.4330 2.4330 2.1644 1.7720 1.7720 1.8207
1.8207 1.3264 1.3264 1.4268 1.4268 1.1523 1.1523 1.0203 0.8587 0.8587
0.7443 0.7443 0.8555 0.7158 0.7158 0.1202 0.0336 0.0685 0.0685 0.2855
0.2855 0.0428 0.1290 0.1290 0.0920 0.5270 0.5270 0.2590 0.4080 0.4080
0.3724 0.3724 0.6604 0.6291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21656.63781444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.64199288
PAW double counting = 1397633.80235913 -1397244.70207354
entropy T*S EENTRO = -0.02370278
eigenvalues EBANDS = -2535.85261834
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.17096627 eV
energy without entropy = 304.19466905 energy(sigma->0) = 304.17886720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) : 0.1447786E+01 (-0.8887618E+00)
number of electron 143.9999974 magnetization
augmentation part -1.1687585 magnetization
Broyden mixing:
rms(total) = 0.15695E+02 rms(broyden)= 0.15695E+02
rms(prec ) = 0.16174E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9655
2.8006 2.5690 2.5690 2.3933 2.3933 1.4663 1.4663 1.9734 1.8437 1.8437
1.7578 1.7578 1.4131 1.1358 1.1358 0.8663 0.8663 0.7126 0.7126 0.9111
0.6956 0.6956 0.6542 0.6542 0.1353 0.4959 0.4959 0.0613 0.0613 0.0333
0.1299 0.1299 0.0352 0.0352 0.1020 0.3177 0.3177 0.2643 0.3593 0.3593
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21657.01637232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 22.57057543
PAW double counting = 1397430.90060311 -1397041.79779707
entropy T*S EENTRO = -0.01996139
eigenvalues EBANDS = -2533.96111898
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.61875213 eV
energy without entropy = 305.63871351 energy(sigma->0) = 305.62540592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.1364420E+02 (-0.5203571E+02)
number of electron 143.9999962 magnetization
augmentation part -1.0779299 magnetization
Broyden mixing:
rms(total) = 0.14625E+02 rms(broyden)= 0.14619E+02
rms(prec ) = 0.15082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
2.8209 2.5836 2.4646 2.4646 2.4062 2.2583 1.9179 1.9179 1.9217 1.4335
1.4335 1.5015 1.3047 1.1379 1.1379 0.8734 0.8734 0.9932 0.7535 0.7535
0.7182 0.7041 0.7041 0.5483 0.5483 0.1450 0.3175 0.3175 0.0326 0.0283
0.0283 0.0015 0.1008 0.1008 0.0409 0.2841 0.2841 0.5155 0.2870 0.3739
0.3739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21791.70860752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.49666940
PAW double counting = 1468751.18320469 -1468362.87124594
entropy T*S EENTRO = -0.00594826
eigenvalues EBANDS = -2413.06233918
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.97455655 eV
energy without entropy = 291.98050481 energy(sigma->0) = 291.97653930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1041
total energy-change (2. order) : 0.5175509E+02 (-0.4486616E+02)
number of electron 144.0000001 magnetization
augmentation part -1.3085355 magnetization
Broyden mixing:
rms(total) = 0.14179E+02 rms(broyden)= 0.14175E+02
rms(prec ) = 0.14658E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
2.6090 2.6090 2.5288 2.2726 2.2726 2.2743 2.2743 1.8377 1.4986 1.4986
1.6606 1.6606 1.2302 1.2302 0.9757 0.9757 0.7236 0.7236 0.8229 0.8229
0.8342 0.8342 0.6233 0.6233 0.6368 0.4724 0.4724 0.1391 0.2780 0.2780
0.0795 0.0795 0.0312 0.0312 0.1519 0.1519 0.0437 0.1044 0.2596 0.2596
0.3708 0.3708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -21788.93413818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 25.67480121
PAW double counting = 1487705.15433635 -1487317.15629936
entropy T*S EENTRO = 0.00127898
eigenvalues EBANDS = -2365.95315191
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 343.72965043 eV
energy without entropy = 343.72837146 energy(sigma->0) = 343.72922411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.1084947E+03 (-0.2773280E+01)
number of electron 143.9999970 magnetization
augmentation part -1.5613214 magnetization
Broyden mixing:
rms(total) = 0.17701E+02 rms(broyden)= 0.17701E+02
rms(prec ) = 0.18044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.6614 2.6614 2.5304 2.2182 2.2182 2.2306 2.2306 1.5473 1.5473 1.8344
1.6686 1.6686 1.4407 1.2369 1.2369 1.1140 0.7945 0.7945 0.8039 0.8039
0.9125 0.9125 0.7091 0.7091 0.6176 0.6176 0.5792 0.1733 0.4247 0.4247
0.2779 0.2779 0.0989 0.0355 0.0476 0.0476 0.1379 0.1379 0.0360 0.0521
0.3222 0.2046 0.2046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22068.91213901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.48047031
PAW double counting = 1366460.10615435 -1366076.05889632
entropy T*S EENTRO = 0.00775960
eigenvalues EBANDS = -1977.34185961
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.22431267 eV
energy without entropy = 452.21655307 energy(sigma->0) = 452.22172614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) : 0.4518048E+02 (-0.1015985E+01)
number of electron 143.9999962 magnetization
augmentation part -1.6960166 magnetization
Broyden mixing:
rms(total) = 0.18901E+02 rms(broyden)= 0.18901E+02
rms(prec ) = 0.19205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9582
2.6443 2.5903 2.5903 2.3379 2.3379 2.1516 2.1516 1.9631 1.5387 1.5387
1.7146 1.7146 1.3527 1.3527 1.1009 1.1009 1.1366 1.0639 0.7505 0.7505
0.8148 0.8148 0.6771 0.6771 0.6211 0.6211 0.1635 0.3878 0.3878 0.5464
0.0665 0.0665 0.0304 0.0222 0.1845 0.1845 0.0353 0.0949 0.2795 0.2795
0.3746 0.3746 0.2879 0.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22166.19866926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.59898789
PAW double counting = 1298813.18076611 -1298430.26222369
entropy T*S EENTRO = 0.00599590
eigenvalues EBANDS = -1834.86288765
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 497.40479265 eV
energy without entropy = 497.39879675 energy(sigma->0) = 497.40279401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1074
total energy-change (2. order) : 0.6194083E+02 (-0.1351374E+01)
number of electron 143.9999948 magnetization
augmentation part -1.9064609 magnetization
Broyden mixing:
rms(total) = 0.21913E+02 rms(broyden)= 0.21913E+02
rms(prec ) = 0.22156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
2.7447 2.5821 2.5821 2.5379 2.2474 2.2474 1.9827 1.7965 1.7965 1.6775
1.6775 1.4927 1.2170 1.2170 1.1180 1.1180 0.8419 0.8419 0.9751 0.9751
0.2113 0.6060 0.6060 0.6111 0.6111 0.5529 0.5529 0.5288 0.5288 0.3313
0.3313 0.2491 0.2491 0.1074 0.1074 0.0476 0.0476 0.0283 0.0070 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22291.35583362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.42380154
PAW double counting = 1169126.97267559 -1168745.89953597
entropy T*S EENTRO = -0.00061441
eigenvalues EBANDS = -1647.73768924
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.34562724 eV
energy without entropy = 559.34624164 energy(sigma->0) = 559.34583204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1122
total energy-change (2. order) : 0.3609392E+02 (-0.2026667E+02)
number of electron 143.9999393 magnetization
augmentation part -3.8929259 magnetization
Broyden mixing:
rms(total) = 0.22357E+02 rms(broyden)= 0.22357E+02
rms(prec ) = 0.22794E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9927
2.7030 2.6369 2.6369 2.4994 2.3317 2.3317 2.0211 1.8330 1.8330 1.6458
1.6458 1.5548 1.1549 1.1549 1.1587 1.1587 0.9846 0.9846 0.8205 0.8205
0.2025 0.6177 0.6177 0.4287 0.4287 0.0659 0.0659 0.0341 0.0189 0.1054
0.1054 0.0289 0.6347 0.6347 0.5239 0.5239 0.5000 0.2799 0.2799 0.3461
0.3461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22524.73869187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.51245349
PAW double counting = 1236946.76201003 -1236568.39904524
entropy T*S EENTRO = 0.00368761
eigenvalues EBANDS = -1380.64368664
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.43955073 eV
energy without entropy = 595.43586312 energy(sigma->0) = 595.43832152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.4350141E+01 (-0.6534942E+01)
number of electron 143.9999863 magnetization
augmentation part -4.0398960 magnetization
Broyden mixing:
rms(total) = 0.20956E+02 rms(broyden)= 0.20956E+02
rms(prec ) = 0.21251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9893
2.7346 2.7346 2.6597 2.5090 2.2726 2.2726 2.0222 1.8624 1.8624 1.5497
1.5497 1.6409 1.0670 1.0670 1.2190 1.2190 0.8934 0.8934 0.2123 0.8981
0.8981 0.5230 0.5230 0.6445 0.6445 0.0552 0.0552 0.0300 0.0162 0.1074
0.1074 0.0259 0.6690 0.6690 0.6722 0.5494 0.5494 0.4904 0.2688 0.2688
0.3209 0.3209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22604.93949500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.54128326
PAW double counting = 1299255.91507096 -1298879.32682676
entropy T*S EENTRO = -0.00259267
eigenvalues EBANDS = -1295.34057189
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.78969126 eV
energy without entropy = 599.79228393 energy(sigma->0) = 599.79055548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 753
total energy-change (2. order) : 0.1927864E+02 (-0.3104663E+02)
number of electron 143.9999695 magnetization
augmentation part -3.4787209 magnetization
Broyden mixing:
rms(total) = 0.19291E+02 rms(broyden)= 0.19291E+02
rms(prec ) = 0.19509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
2.6939 2.6939 2.6430 2.5112 2.2685 2.2685 2.0785 1.8144 1.8144 1.5518
1.5518 1.6418 1.1554 1.1554 1.2828 1.2828 1.0501 1.0501 0.8760 0.8760
0.7364 0.7364 0.2020 0.5679 0.5679 0.1085 0.1085 0.0493 0.0493 0.0295
0.0083 0.0230 0.6680 0.6680 0.5349 0.5349 0.6243 0.6243 0.2454 0.2454
0.3288 0.3288 0.4765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22587.91664378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.09301113
PAW double counting = 1317428.01080257 -1317051.41327218
entropy T*S EENTRO = 0.03039837
eigenvalues EBANDS = -1291.67878613
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.06833333 eV
energy without entropy = 619.03793496 energy(sigma->0) = 619.05820054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1173
total energy-change (2. order) : 0.2626370E+01 (-0.1026954E+02)
number of electron 143.9999988 magnetization
augmentation part -2.4209061 magnetization
Broyden mixing:
rms(total) = 0.20524E+02 rms(broyden)= 0.20524E+02
rms(prec ) = 0.20653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9934
2.8497 2.8497 2.5553 2.4943 2.2234 2.2234 2.0680 2.0680 1.7700 1.7700
1.5436 1.5436 1.6389 1.1248 1.1248 1.1886 1.1886 1.0445 0.8650 0.8650
0.6536 0.6536 0.1956 0.5221 0.5221 0.6780 0.6780 0.6664 0.6664 0.5389
0.5389 0.1020 0.1020 0.0482 0.0482 0.0269 0.0217 0.0217 0.2120 0.2919
0.2919 0.2544 0.5009 0.4751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22585.30612737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.36038041
PAW double counting = 1329175.38140472 -1328799.73501002
entropy T*S EENTRO = 0.02080778
eigenvalues EBANDS = -1287.96957553
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.69470334 eV
energy without entropy = 621.67389556 energy(sigma->0) = 621.68776742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 993
total energy-change (2. order) :-0.8076408E+01 (-0.2208829E+01)
number of electron 143.9999962 magnetization
augmentation part -2.3434955 magnetization
Broyden mixing:
rms(total) = 0.20285E+02 rms(broyden)= 0.20285E+02
rms(prec ) = 0.20418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9417
2.1970 2.1970 2.5450 2.4547 2.3059 2.3059 2.1984 2.1984 1.6587 1.3770
1.3770 1.3400 1.3400 0.9890 0.9890 0.8627 0.8627 0.2750 0.5955 0.5955
0.8302 0.8302 0.6300 0.6300 0.5289 0.5289 0.0514 0.0514 0.0282 0.0282
0.1055 0.1055 0.0360 0.2546 0.2546 0.2565 0.3842 0.3842 0.5429 0.5429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22588.57820233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 34.65185371
PAW double counting = 1339328.07725429 -1338952.65695018
entropy T*S EENTRO = 0.01020726
eigenvalues EBANDS = -1292.82869059
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 613.61829552 eV
energy without entropy = 613.60808826 energy(sigma->0) = 613.61489310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1065
total energy-change (2. order) : 0.4455275E+02 (-0.1826206E+02)
number of electron 144.0000139 magnetization
augmentation part -3.0242578 magnetization
Broyden mixing:
rms(total) = 0.23417E+02 rms(broyden)= 0.23416E+02
rms(prec ) = 0.23529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
2.1661 2.1661 2.5686 2.4464 2.3184 2.3184 2.2005 2.2005 1.6568 1.3482
1.3482 1.3642 1.3642 0.9573 0.9573 0.8391 0.8391 0.9105 0.9105 0.5866
0.5866 0.2163 0.6248 0.6248 0.5090 0.5090 0.0603 0.0276 0.0533 0.0533
0.1133 0.1133 0.0305 0.0663 0.2428 0.2428 0.5067 0.4601 0.4601 0.3764
0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22981.88660474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.21679357
PAW double counting = 1168662.08426315 -1168291.07034699
entropy T*S EENTRO = -0.00271518
eigenvalues EBANDS = -855.11316287
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 658.17105029 eV
energy without entropy = 658.17376547 energy(sigma->0) = 658.17195535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.8152862E+01 (-0.5233056E+04)
number of electron 143.9999977 magnetization
augmentation part -2.6802914 magnetization
Broyden mixing:
rms(total) = 0.21928E+02 rms(broyden)= 0.21928E+02
rms(prec ) = 0.22032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
2.5812 2.1779 2.1779 2.4307 2.3895 2.2428 2.2428 2.2101 1.6540 1.4130
1.3721 1.3721 0.9451 0.9451 1.1572 0.8440 0.8440 0.9117 0.9117 0.6388
0.6388 0.6959 0.2707 0.2707 0.5997 0.5997 0.5240 0.5240 0.5046 0.2898
0.2898 0.3680 0.3680 0.1055 0.1055 0.2332 0.1812 0.0514 0.0514 0.0696
0.0255 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22909.45447993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.01984098
PAW double counting = 1193516.23421376 -1193144.64521642
entropy T*S EENTRO = -0.00872281
eigenvalues EBANDS = -919.76454614
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.32391278 eV
energy without entropy = 666.33263559 energy(sigma->0) = 666.32682038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) :-0.1707718E+02 (-0.1473014E+02)
number of electron 144.0000072 magnetization
augmentation part -1.9684313 magnetization
Broyden mixing:
rms(total) = 0.23485E+02 rms(broyden)= 0.23485E+02
rms(prec ) = 0.23558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
2.5560 2.4270 2.4270 2.4292 2.4292 2.0778 2.0778 1.9684 1.8814 1.6422
1.3007 1.3007 0.9749 0.9749 1.1837 0.5397 0.5397 0.8615 0.8615 0.8398
0.8398 0.6650 0.6650 0.7225 0.7225 0.1437 0.0932 0.5134 0.5134 0.0226
0.0457 0.0457 0.0322 0.2480 0.2480 0.1201 0.1904 0.1904 0.4768 0.4768
0.5001 0.3547 0.3547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22931.22828151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.83050862
PAW double counting = 1175661.08296758 -1175290.20643957
entropy T*S EENTRO = -0.00167056
eigenvalues EBANDS = -915.17317064
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 649.24673726 eV
energy without entropy = 649.24840782 energy(sigma->0) = 649.24729412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1137
total energy-change (2. order) :-0.9491098E+02 (-0.6768077E+02)
number of electron 144.0000369 magnetization
augmentation part -1.9930987 magnetization
Broyden mixing:
rms(total) = 0.21739E+02 rms(broyden)= 0.21738E+02
rms(prec ) = 0.22027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
2.5361 2.5361 2.3511 2.3511 2.3741 2.1995 2.1995 1.6464 1.6464 1.4940
1.4940 1.0843 1.0843 1.3175 1.1957 1.1957 0.9933 0.9933 0.8966 0.8966
0.6949 0.6949 0.2887 0.7461 0.7461 0.7189 0.5085 0.5085 0.5298 0.5298
0.1565 0.1565 0.0680 0.0232 0.0470 0.0470 0.0352 0.1272 0.1272 0.2244
0.2397 0.3355 0.3355 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22653.27474633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.74134620
PAW double counting = 1388744.68542427 -1388371.64022488
entropy T*S EENTRO = 0.01633807
eigenvalues EBANDS = -1290.13520713
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 554.33575355 eV
energy without entropy = 554.31941547 energy(sigma->0) = 554.33030752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 957
total energy-change (2. order) : 0.1816019E+02 (-0.6296200E+01)
number of electron 143.9999941 magnetization
augmentation part -2.1092469 magnetization
Broyden mixing:
rms(total) = 0.24143E+02 rms(broyden)= 0.24143E+02
rms(prec ) = 0.24326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9198
2.5925 2.4320 2.4320 2.3977 2.2978 1.9484 1.8904 1.8904 1.4763 1.4763
1.6230 1.4520 1.4520 0.9947 0.9947 0.8076 0.8076 0.6450 0.6450 0.7321
0.5170 0.5170 0.5713 0.5713 0.5269 0.5269 0.1863 0.1863 0.0785 0.0841
0.4908 0.4194 0.2717 0.2717 0.0210 0.0075 0.0609 0.1622 0.1622 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22664.90712769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.36105091
PAW double counting = 1316261.72919038 -1315891.45842500
entropy T*S EENTRO = -0.02464481
eigenvalues EBANDS = -1258.14692254
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.49594459 eV
energy without entropy = 572.52058941 energy(sigma->0) = 572.50415953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1191
total energy-change (2. order) :-0.4226946E+03 (-0.2255205E+03)
number of electron 144.0000344 magnetization
augmentation part -0.4811176 magnetization
Broyden mixing:
rms(total) = 0.14705E+02 rms(broyden)= 0.14696E+02
rms(prec ) = 0.15247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
2.5773 2.4332 2.4332 2.3951 2.2925 1.9002 1.9002 1.9135 1.4823 1.4823
1.5960 1.4498 1.4498 0.9873 0.9873 0.8363 0.8363 0.6539 0.6539 0.7317
0.4897 0.4897 0.5770 0.5770 0.5503 0.5503 0.1317 0.2022 0.2022 0.2826
0.2826 0.0424 0.0424 0.0164 0.0041 0.0432 0.1426 0.1426 0.2000 0.5154
0.3959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22220.49915514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.82101996
PAW double counting = 1723591.61618148 -1723211.49539093
entropy T*S EENTRO = 0.03661484
eigenvalues EBANDS = -2122.62074557
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 149.80134799 eV
energy without entropy = 149.76473315 energy(sigma->0) = 149.78914305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1407
total energy-change (2. order) :-0.3809280E+07 (-0.8244272E+05)
number of electron 147.0105274 magnetization
augmentation part -14.6967251 magnetization
Broyden mixing:
rms(total) = 0.26441E+04 rms(broyden)= 0.26441E+04
rms(prec ) = 0.26441E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8832
2.6046 2.4395 2.4395 2.4430 2.2638 1.4878 1.4878 1.9031 1.6140 1.6140
1.7437 1.7437 1.6700 0.8831 0.8831 0.6570 0.6570 0.8433 0.7841 0.7841
0.6585 0.6585 0.5520 0.5520 0.4995 0.4995 0.5146 0.1052 0.2035 0.2035
0.3942 0.2944 0.2944 0.0612 0.0612 0.1980 0.1382 0.1382 0.0947 0.0004
0.0125 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 54.17789902
Ewald energy TEWEN = 18475.89166132
-Hartree energ DENC = -22227.82245290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.61411513
PAW double counting = 1720291.86571061 -1719911.72582438
entropy T*S EENTRO = -0.03063245
eigenvalues EBANDS = -3811396.18444516
atomic energy EATOM = 5554.87326301
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3809130.34070579 eV
energy without entropy = -3809130.31007335 energy(sigma->0) = -3809130.33049498
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----------------------------------------- Iteration 1( 168) ---------------------------------------
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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 ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 13 2 18 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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