vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 21:28:39
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 34*0 0.107
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.951 0.987 0.330- 20 1.56 17 1.73 10 2.46
2 0.872 0.487 0.217- 22 2.14 27 2.46
3 0.761 0.386 0.899- 21 1.79
4 0.495 0.514 0.500- 24 0.48 8 1.36
5 0.424 0.490 0.077- 22 1.78 27 2.60
6 0.130 0.370 0.190- 11 2.44
7 0.619 0.669 0.284- 23 2.48
8 0.361 0.529 0.578- 24 1.07 4 1.36 18 2.42
9 0.443 0.752 0.743- 25 1.59 13 1.72 14 2.03
10 0.074 0.095 0.404- 20 1.45 1 2.46
11 0.295 0.366 0.998- 6 2.44
12 0.977 0.097 0.879-
13 0.454 0.839 0.753- 9 1.72
14 0.518 0.680 0.867- 25 1.78 9 2.03 23 2.33
15 0.908 0.356 0.393-
16 0.078 0.250 0.920-
17 0.792 0.010 0.433- 1 1.73 20 1.76
18 0.324 0.555 0.795- 8 2.42 25 2.51
19 0.074 0.763 0.264-
20 0.924 0.065 0.344- 10 1.45 1 1.56 17 1.76
21 0.934 0.445 0.862- 28 1.45 3 1.79
22 0.597 0.493 0.185- 5 1.78 2 2.14
23 0.494 0.697 0.079- 14 2.33 7 2.48
24 0.434 0.520 0.495- 4 0.48 8 1.07
25 0.348 0.681 0.755- 9 1.59 14 1.78 18 2.51
26 0.845 0.269 0.596- 32 2.12
27 0.111 0.541 0.100- 2 2.46 5 2.60
28 0.043 0.475 0.767- 21 1.45 29 2.12
29 0.855 0.547 0.708- 28 2.12
30 0.469 0.213 0.520- 32 2.62
31 0.556 0.913 0.017-
32 0.616 0.329 0.581- 26 2.12 30 2.62
33 0.869 0.761 0.529-
34 0.850 0.643 0.690-
35 0.463 0.048 0.730-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.951438530 0.986617850 0.329571980
0.872205240 0.486599730 0.216531000
0.761075120 0.386470880 0.898637260
0.494845570 0.513721120 0.499889380
0.423718260 0.490289580 0.076575850
0.129632220 0.369540120 0.190264010
0.618911320 0.668556250 0.284342600
0.361346700 0.528852870 0.578287550
0.443306670 0.752029840 0.743370510
0.073966210 0.094840760 0.404247780
0.295040540 0.365914090 0.998189810
0.976611540 0.097433600 0.879030540
0.453887050 0.838998790 0.752730610
0.517567500 0.680054180 0.867164990
0.908164940 0.356313830 0.393148140
0.077656030 0.249619210 0.919814570
0.791569980 0.010397480 0.433040270
0.323939970 0.555256110 0.794731330
0.074462820 0.763293570 0.263732930
0.923745720 0.064828650 0.344401210
0.933732490 0.444683560 0.862216160
0.597483180 0.493496430 0.184936760
0.494345060 0.696953000 0.079407590
0.434108520 0.519982940 0.495075420
0.348005470 0.680645800 0.754528830
0.845098920 0.268886900 0.596382350
0.111385940 0.540558770 0.100153800
0.042921140 0.474938270 0.767106130
0.855287310 0.547203820 0.708099410
0.468977700 0.213200180 0.519616860
0.555734850 0.913106220 0.017011980
0.616048790 0.328824900 0.580938760
0.868807740 0.761244460 0.528504960
0.849775720 0.643464260 0.690447830
0.462945010 0.047915340 0.729789140
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 1 2
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.28E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 20
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.95143853 0.98661785 0.32957198
0.87220524 0.48659973 0.21653100
0.76107512 0.38647088 0.89863726
0.49484557 0.51372112 0.49988938
0.42371826 0.49028958 0.07657585
0.12963222 0.36954012 0.19026401
0.61891132 0.66855625 0.28434260
0.36134670 0.52885287 0.57828755
0.44330667 0.75202984 0.74337051
0.07396621 0.09484076 0.40424778
0.29504054 0.36591409 0.99818981
0.97661154 0.09743360 0.87903054
0.45388705 0.83899879 0.75273061
0.51756750 0.68005418 0.86716499
0.90816494 0.35631383 0.39314814
0.07765603 0.24961921 0.91981457
0.79156998 0.01039748 0.43304027
0.32393997 0.55525611 0.79473133
0.07446282 0.76329357 0.26373293
0.92374572 0.06482865 0.34440121
0.93373249 0.44468356 0.86221616
0.59748318 0.49349643 0.18493676
0.49434506 0.69695300 0.07940759
0.43410852 0.51998294 0.49507542
0.34800547 0.68064580 0.75452883
0.84509892 0.26888690 0.59638235
0.11138594 0.54055877 0.10015380
0.04292114 0.47493827 0.76710613
0.85528731 0.54720382 0.70809941
0.46897770 0.21320018 0.51961686
0.55573485 0.91310622 0.01701198
0.61604879 0.32882490 0.58093876
0.86880774 0.76124446 0.52850496
0.84977572 0.64346426 0.69044783
0.46294501 0.04791534 0.72978914
position of ions in cartesian coordinates (Angst):
7.29096860 19.39996545 3.57165724
6.68379597 9.56805915 2.34660275
5.83219475 7.59921556 9.73876563
3.79205109 10.10134975 5.41743118
3.24699540 9.64061304 0.82987240
0.99338467 7.26630433 2.06194055
4.74277934 13.14588840 3.08149469
2.76903590 10.39888687 6.26705253
3.39710334 14.78723795 8.05609949
0.56681046 1.86486335 4.38093830
2.26092516 7.19500534 10.81764250
7.48387189 1.91584662 9.52628251
3.47818185 16.49731711 8.15753733
3.96617151 13.37197335 9.39769246
6.95935875 7.00623447 4.26064861
0.59508592 4.90828749 9.96826965
6.06587991 0.20444669 4.69297000
2.48238438 10.91805642 8.61271005
0.57061604 15.00871780 2.85814233
7.07875583 1.27473223 3.73236546
7.15528544 8.74385731 9.34406070
4.57857336 9.70366965 2.00420775
3.78821563 13.70425653 0.86056070
3.32661700 10.22447655 5.36526105
2.66680072 13.38360643 8.17702511
6.47607753 5.28715000 6.46315059
0.85356160 10.62906115 1.08539277
0.32890899 9.33875870 8.31332858
6.55415219 10.75972343 7.67385741
3.59382301 4.19217646 5.63122301
4.25865173 17.95449891 0.18436325
4.72084348 6.46571689 6.29578439
6.65776059 14.96842594 5.72754566
6.51191632 12.65250209 7.48256265
3.54759391 0.94216412 7.90891466
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 186677. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3172. kBytes
fftplans : 15017. kBytes
grid : 53760. kBytes
one-center: 215. kBytes
wavefun : 84513. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 0.1070000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1361
Maximum index for augmentation-charges 1050 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.9771808E+03 (-0.3862104E+04)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2747.26524210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.14277443
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01182736
eigenvalues EBANDS = -204.01119848
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 977.18075100 eV
energy without entropy = 977.19257836 energy(sigma->0) = 977.18469346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6406142E+03 (-0.6134843E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2747.26524210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.14277443
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.00851632
eigenvalues EBANDS = -844.62869834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.56656218 eV
energy without entropy = 336.57507850 energy(sigma->0) = 336.56940096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) :-0.1395489E+03 (-0.1352016E+03)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2747.26524210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.14277443
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = 0.01257088
eigenvalues EBANDS = -984.19864775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 197.01769998 eV
energy without entropy = 197.00512910 energy(sigma->0) = 197.01350969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1464161E+02 (-0.1410883E+02)
number of electron 136.0000000 magnetization 0.1070000
augmentation part 136.0000000 magnetization 0.1070000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2747.26524210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.14277443
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01131404
eigenvalues EBANDS = -998.81637023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 182.37609258 eV
energy without entropy = 182.38740662 energy(sigma->0) = 182.37986393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1021161E+01 (-0.9982731E+00)
number of electron 136.0000016 magnetization 0.1151230
augmentation part -8.6972601 magnetization -0.0421134
Broyden mixing:
rms(total) = 0.12631E+03 rms(broyden)= 0.12631E+03
rms(prec ) = 0.12636E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2747.26524210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -291.14277443
PAW double counting = 3170.77583059 -2609.60722799
entropy T*S EENTRO = -0.01650138
eigenvalues EBANDS = -999.83234348
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.35493199 eV
energy without entropy = 181.37143337 energy(sigma->0) = 181.36043245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) : 0.3105206E+02 (-0.1001708E+03)
number of electron 135.9999980 magnetization 0.1162917
augmentation part -8.6056139 magnetization -0.0059636
Broyden mixing:
rms(total) = 0.31891E+02 rms(broyden)= 0.31891E+02
rms(prec ) = 0.32186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8000
0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3045.08945393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.87004138
PAW double counting = 1445249.54942236 -1444694.65535191
entropy T*S EENTRO = -0.01697343
eigenvalues EBANDS = -675.95379953
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.40699295 eV
energy without entropy = 212.42396638 energy(sigma->0) = 212.41265076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.1204874E+02 (-0.8062570E+02)
number of electron 136.0000010 magnetization 0.1258948
augmentation part -7.7415066 magnetization -0.2334313
Broyden mixing:
rms(total) = 0.18626E+02 rms(broyden)= 0.18626E+02
rms(prec ) = 0.19172E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5049
0.8260 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2830.19626099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.50156060
PAW double counting = 911906.00980422 -911350.48508824
entropy T*S EENTRO = -0.04106651
eigenvalues EBANDS = -874.77328197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.45573668 eV
energy without entropy = 224.49680319 energy(sigma->0) = 224.46942552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2066967E+02 (-0.2523687E+02)
number of electron 136.0000026 magnetization 0.1261377
augmentation part -7.6055689 magnetization -0.1470395
Broyden mixing:
rms(total) = 0.37717E+02 rms(broyden)= 0.37717E+02
rms(prec ) = 0.37784E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4293
0.8015 0.3172 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2873.81961804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -283.64627980
PAW double counting = 960749.51765512 -960194.23668697
entropy T*S EENTRO = -0.00729202
eigenvalues EBANDS = -811.12556382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.12540525 eV
energy without entropy = 245.13269727 energy(sigma->0) = 245.12783592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.3580185E+01 (-0.3387095E+01)
number of electron 136.0000028 magnetization 0.1211518
augmentation part -7.6517812 magnetization -0.0508307
Broyden mixing:
rms(total) = 0.39412E+02 rms(broyden)= 0.39412E+02
rms(prec ) = 0.39464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4474
0.7788 0.4605 0.3932 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2872.71222285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.03434146
PAW double counting = 906784.29608724 -906228.76368105
entropy T*S EENTRO = -0.06612428
eigenvalues EBANDS = -815.61768852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.54521984 eV
energy without entropy = 241.61134412 energy(sigma->0) = 241.56726127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3572536E+01 (-0.7581564E+00)
number of electron 136.0000029 magnetization 0.1214416
augmentation part -7.6454403 magnetization -0.0753489
Broyden mixing:
rms(total) = 0.41146E+02 rms(broyden)= 0.41146E+02
rms(prec ) = 0.41196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
0.7789 0.4506 0.3932 0.1642 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2874.20324293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32437269
PAW double counting = 833521.96736698 -832966.21466169
entropy T*S EENTRO = -0.02637772
eigenvalues EBANDS = -817.66921930
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.97268342 eV
energy without entropy = 237.99906114 energy(sigma->0) = 237.98147599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3739330E+00 (-0.1389175E+00)
number of electron 136.0000029 magnetization 0.0791442
augmentation part -7.6576819 magnetization -0.1738963
Broyden mixing:
rms(total) = 0.41124E+02 rms(broyden)= 0.41124E+02
rms(prec ) = 0.41174E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4605
0.7844 0.5060 0.5060 0.3588 0.3038 0.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2873.47521016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.32926511
PAW double counting = 830140.51128947 -829584.75087651
entropy T*S EENTRO = -0.03507027
eigenvalues EBANDS = -818.76530773
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.59875046 eV
energy without entropy = 237.63382073 energy(sigma->0) = 237.61044055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.7957437E+01 (-0.1662467E+01)
number of electron 136.0000028 magnetization 0.0579788
augmentation part -7.7270607 magnetization 0.0097969
Broyden mixing:
rms(total) = 0.43056E+02 rms(broyden)= 0.43056E+02
rms(prec ) = 0.43114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4154
0.7835 0.4409 0.4409 0.3254 0.3254 0.3556 0.2360
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2859.51039356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.57617109
PAW double counting = 803094.83243157 -802538.80576439
entropy T*S EENTRO = -0.00345833
eigenvalues EBANDS = -840.73852152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 229.64131346 eV
energy without entropy = 229.64477180 energy(sigma->0) = 229.64246624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1754699E+01 (-0.1239738E+00)
number of electron 136.0000028 magnetization 0.3544213
augmentation part -7.7244932 magnetization 0.3152738
Broyden mixing:
rms(total) = 0.44659E+02 rms(broyden)= 0.44659E+02
rms(prec ) = 0.44719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5765
0.8250 0.8250 0.6128 0.7001 0.4300 0.4300 0.4935 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2856.24419089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -284.63581103
PAW double counting = 793264.99447624 -792708.92937877
entropy T*S EENTRO = -0.00046026
eigenvalues EBANDS = -845.74121138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 227.88661468 eV
energy without entropy = 227.88707494 energy(sigma->0) = 227.88676810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2534308E+02 (-0.3934497E+01)
number of electron 136.0000027 magnetization 0.5997813
augmentation part -7.6345802 magnetization 0.4603378
Broyden mixing:
rms(total) = 0.32596E+02 rms(broyden)= 0.32596E+02
rms(prec ) = 0.32661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
0.9766 0.9766 0.6065 0.7033 0.4612 0.4612 0.4791 0.2729 0.2729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2916.17827000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -282.43104900
PAW double counting = 939254.78781506 -938699.67865824
entropy T*S EENTRO = -0.03089806
eigenvalues EBANDS = -761.68243898
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.22969155 eV
energy without entropy = 253.26058961 energy(sigma->0) = 253.23999091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.8042003E+01 (-0.6197196E+01)
number of electron 136.0000021 magnetization 0.6311326
augmentation part -7.6932716 magnetization 0.3193565
Broyden mixing:
rms(total) = 0.21076E+02 rms(broyden)= 0.21076E+02
rms(prec ) = 0.21134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
1.2003 1.2003 0.5948 0.5081 0.5081 0.6859 0.4146 0.4146 0.4832 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2965.82553657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -279.31624374
PAW double counting = 1168464.79362792 -1167910.55703473
entropy T*S EENTRO = 0.02764450
eigenvalues EBANDS = -706.29395409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.27169407 eV
energy without entropy = 261.24404957 energy(sigma->0) = 261.26247924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4170429E+00 (-0.1326318E+01)
number of electron 136.0000019 magnetization 0.5740982
augmentation part -7.7904285 magnetization -0.0072164
Broyden mixing:
rms(total) = 0.14237E+02 rms(broyden)= 0.14237E+02
rms(prec ) = 0.14327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
1.1943 1.1943 0.5834 0.5496 0.5496 0.5994 0.5994 0.4158 0.4158 0.3166
0.3166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.08531632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.91106081
PAW double counting = 1214529.19552035 -1213975.09702555
entropy T*S EENTRO = 0.01383548
eigenvalues EBANDS = -701.70449275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.85465117 eV
energy without entropy = 260.84081569 energy(sigma->0) = 260.85003935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7874814E+01 (-0.2297054E+01)
number of electron 136.0000018 magnetization 0.4991526
augmentation part -7.8259731 magnetization 0.9780461
Broyden mixing:
rms(total) = 0.17061E+02 rms(broyden)= 0.17061E+02
rms(prec ) = 0.17093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6116
1.2790 1.2790 0.5817 0.6136 0.6136 0.5616 0.5616 0.4761 0.4761 0.2928
0.3023 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2973.05583532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.63422821
PAW double counting = 1115609.05384208 -1115055.47405710
entropy T*S EENTRO = 0.04028495
eigenvalues EBANDS = -691.64373215
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.72946502 eV
energy without entropy = 268.68918008 energy(sigma->0) = 268.71603671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3772039E+00 (-0.1444586E+01)
number of electron 136.0000017 magnetization 0.4189910
augmentation part -7.8510147 magnetization 0.8774699
Broyden mixing:
rms(total) = 0.16743E+02 rms(broyden)= 0.16743E+02
rms(prec ) = 0.16763E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
1.4094 1.4094 0.5811 0.7858 0.7858 0.6446 0.4742 0.4742 0.4040 0.4040
0.3452 0.3452 0.3191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2964.54595480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -278.60585315
PAW double counting = 1105842.27184650 -1105288.89656632
entropy T*S EENTRO = 0.03062543
eigenvalues EBANDS = -699.59061948
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.10666895 eV
energy without entropy = 269.07604352 energy(sigma->0) = 269.09646047
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.7718151E+00 (-0.5193655E+00)
number of electron 135.9999998 magnetization 0.4279816
augmentation part -8.6564237 magnetization 1.8736755
Broyden mixing:
rms(total) = 0.15965E+02 rms(broyden)= 0.15964E+02
rms(prec ) = 0.16057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.4072 1.4072 0.5813 0.7725 0.7725 0.6778 0.4816 0.4816 0.4036 0.4036
0.3435 0.3435 0.2938 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2981.45321740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.76068849
PAW double counting = 1167240.76550976 -1166687.84843449
entropy T*S EENTRO = -0.00468329
eigenvalues EBANDS = -683.80682300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.33485387 eV
energy without entropy = 268.33953716 energy(sigma->0) = 268.33641497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4004790E+01 (-0.6853656E+00)
number of electron 135.9999977 magnetization 0.3340708
augmentation part -8.9987533 magnetization 1.7412795
Broyden mixing:
rms(total) = 0.15070E+02 rms(broyden)= 0.15070E+02
rms(prec ) = 0.15259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6030
1.4602 1.4602 0.5809 0.8491 0.8491 0.7004 0.4795 0.4795 0.3961 0.3961
0.3358 0.3358 0.2982 0.2121 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2985.39003876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.54783482
PAW double counting = 1161198.04481884 -1160645.10390256
entropy T*S EENTRO = 0.02177569
eigenvalues EBANDS = -684.13794528
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.33006389 eV
energy without entropy = 264.30828820 energy(sigma->0) = 264.32280532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3647354E+01 (-0.1614173E+00)
number of electron 135.9999976 magnetization 0.1276331
augmentation part -9.0290890 magnetization 1.8403945
Broyden mixing:
rms(total) = 0.14245E+02 rms(broyden)= 0.14245E+02
rms(prec ) = 0.14446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6597
1.5961 1.5961 1.0376 1.0376 0.5806 0.7486 0.5592 0.5592 0.4396 0.4396
0.4173 0.4173 0.3420 0.3420 0.2212 0.2212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2984.51544036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -277.12250041
PAW double counting = 1197756.73569783 -1197203.98140539
entropy T*S EENTRO = 0.02517845
eigenvalues EBANDS = -688.90201109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.68270979 eV
energy without entropy = 260.65753134 energy(sigma->0) = 260.67431697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.1616486E+02 (-0.1132705E+01)
number of electron 135.9999978 magnetization -0.1709855
augmentation part -9.0151701 magnetization 1.4991899
Broyden mixing:
rms(total) = 0.11246E+02 rms(broyden)= 0.11246E+02
rms(prec ) = 0.11618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6618
1.6794 1.6794 1.1205 1.1205 0.5805 0.5580 0.5580 0.6611 0.4916 0.4916
0.4189 0.4189 0.4368 0.3045 0.3045 0.2136 0.2136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3013.32008417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -274.98074117
PAW double counting = 1450835.49987490 -1450283.33575916
entropy T*S EENTRO = 0.00544675
eigenvalues EBANDS = -677.79407485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.51785307 eV
energy without entropy = 244.51240632 energy(sigma->0) = 244.51603749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3705504E+00 (-0.1432025E+01)
number of electron 135.9999977 magnetization -0.3681295
augmentation part -9.0248308 magnetization 2.2602859
Broyden mixing:
rms(total) = 0.12411E+02 rms(broyden)= 0.12411E+02
rms(prec ) = 0.12670E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
1.6353 1.6353 1.1877 1.1877 0.5805 0.7113 0.7113 0.6801 0.5277 0.5277
0.3702 0.3702 0.3582 0.3582 0.3087 0.3087 0.2372 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3017.43749193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.64237223
PAW double counting = 1681721.98408849 -1681170.35921509
entropy T*S EENTRO = 0.00412328
eigenvalues EBANDS = -675.84502065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.14730265 eV
energy without entropy = 244.14317936 energy(sigma->0) = 244.14592822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.5762335E+01 (-0.2585616E+00)
number of electron 135.9999977 magnetization -0.5113861
augmentation part -9.0324166 magnetization 2.4010575
Broyden mixing:
rms(total) = 0.13517E+02 rms(broyden)= 0.13517E+02
rms(prec ) = 0.13738E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
1.6343 1.6343 1.2095 1.2095 0.5804 0.7390 0.7390 0.6865 0.5181 0.5181
0.3555 0.3555 0.3789 0.3789 0.3255 0.3255 0.2868 0.2119 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3013.21249045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -273.22977381
PAW double counting = 1780927.52862299 -1780375.90769458
entropy T*S EENTRO = -0.00499913
eigenvalues EBANDS = -673.70721835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.90963744 eV
energy without entropy = 249.91463657 energy(sigma->0) = 249.91130381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4897584E+01 (-0.6563681E-01)
number of electron 135.9999977 magnetization -0.5807331
augmentation part -9.0316397 magnetization 2.3084287
Broyden mixing:
rms(total) = 0.14138E+02 rms(broyden)= 0.14138E+02
rms(prec ) = 0.14337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6378
1.6541 1.6541 1.2198 1.2198 0.5804 0.7098 0.7098 0.6934 0.5172 0.5172
0.3743 0.3743 0.3813 0.3813 0.3455 0.3455 0.3020 0.3020 0.2365 0.2365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3009.75573738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.78094343
PAW double counting = 1827544.41728194 -1826992.73673402
entropy T*S EENTRO = -0.00402150
eigenvalues EBANDS = -672.77581453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 254.80722185 eV
energy without entropy = 254.81124335 energy(sigma->0) = 254.80856235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2036557E+01 (-0.1805479E-01)
number of electron 135.9999976 magnetization -0.5986501
augmentation part -9.0341435 magnetization 2.2944217
Broyden mixing:
rms(total) = 0.14144E+02 rms(broyden)= 0.14144E+02
rms(prec ) = 0.14336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6265
1.6429 1.6429 1.2178 1.2178 0.5804 0.7221 0.7221 0.6841 0.4974 0.4974
0.4333 0.4333 0.3991 0.3991 0.3665 0.3665 0.3013 0.3013 0.2309 0.2309
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3007.04017663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.64401700
PAW double counting = 1846866.52886653 -1846314.82124972
entropy T*S EENTRO = -0.00376685
eigenvalues EBANDS = -673.61906798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.84377913 eV
energy without entropy = 256.84754598 energy(sigma->0) = 256.84503474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.3026316E+00 (-0.2574599E-02)
number of electron 135.9999976 magnetization -0.6157489
augmentation part -9.0349720 magnetization 2.2880055
Broyden mixing:
rms(total) = 0.14147E+02 rms(broyden)= 0.14147E+02
rms(prec ) = 0.14339E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6404
1.6186 1.6186 1.2386 1.2386 0.5800 0.6044 0.7325 0.7325 0.6718 0.5336
0.5336 0.5241 0.5241 0.4030 0.4030 0.3690 0.3690 0.3085 0.3085 0.3226
0.2273 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3006.28513299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.71748450
PAW double counting = 1852152.12940961 -1851600.41592470
entropy T*S EENTRO = -0.00400343
eigenvalues EBANDS = -674.00364400
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.14641076 eV
energy without entropy = 257.15041419 energy(sigma->0) = 257.14774524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2435100E+01 (-0.1119187E-01)
number of electron 135.9999976 magnetization -0.6232086
augmentation part -9.0297680 magnetization 2.2147277
Broyden mixing:
rms(total) = 0.13943E+02 rms(broyden)= 0.13943E+02
rms(prec ) = 0.14130E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.6047 1.6047 1.2714 1.2714 0.9343 0.5804 0.7936 0.7936 0.6747 0.5492
0.5492 0.5863 0.5863 0.3918 0.3918 0.3749 0.3749 0.3425 0.3425 0.2997
0.2997 0.2283 0.2283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3004.60920916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.43317754
PAW double counting = 1847291.64382046 -1846739.91415587
entropy T*S EENTRO = -0.00057379
eigenvalues EBANDS = -673.54838460
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.58151028 eV
energy without entropy = 259.58208407 energy(sigma->0) = 259.58170154
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2204180E+01 (-0.2692901E-01)
number of electron 135.9999977 magnetization -0.5595423
augmentation part -9.0209255 magnetization 2.1504120
Broyden mixing:
rms(total) = 0.13615E+02 rms(broyden)= 0.13615E+02
rms(prec ) = 0.13801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.2118 1.6165 1.6165 1.2861 1.2861 0.5804 0.7863 0.7863 0.6650 0.6650
0.6770 0.5300 0.5300 0.4090 0.4090 0.4115 0.4115 0.3802 0.3802 0.3797
0.3033 0.3033 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3003.63417690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.01329409
PAW double counting = 1839395.42503871 -1838843.69725137
entropy T*S EENTRO = 0.00441158
eigenvalues EBANDS = -672.74222890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.78568979 eV
energy without entropy = 261.78127821 energy(sigma->0) = 261.78421926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.5571721E+00 (-0.1186550E+00)
number of electron 135.9999977 magnetization -0.5769793
augmentation part -9.0138060 magnetization 1.8079453
Broyden mixing:
rms(total) = 0.13091E+02 rms(broyden)= 0.13091E+02
rms(prec ) = 0.13278E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
1.1862 1.6147 1.6147 1.3052 1.3052 0.5804 0.8517 0.8517 0.6753 0.6753
0.6739 0.5316 0.5316 0.4102 0.4102 0.4253 0.4253 0.3911 0.3911 0.4045
0.3029 0.3029 0.2281 0.2281 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3004.35106136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.38480860
PAW double counting = 1819596.05872955 -1819044.33057597
entropy T*S EENTRO = 0.01293398
eigenvalues EBANDS = -672.10554643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 262.34286194 eV
energy without entropy = 262.32992796 energy(sigma->0) = 262.33855061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8421832E+00 (-0.1149552E-01)
number of electron 135.9999977 magnetization -0.5835274
augmentation part -9.0114875 magnetization 1.7996179
Broyden mixing:
rms(total) = 0.12977E+02 rms(broyden)= 0.12977E+02
rms(prec ) = 0.13164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6583
1.2236 1.6163 1.6163 1.3026 1.3026 0.5804 0.8475 0.8475 0.6710 0.6710
0.5336 0.5336 0.6707 0.3797 0.3797 0.4085 0.4085 0.4224 0.4224 0.4175
0.3988 0.3988 0.3028 0.3028 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3003.85923253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.22343603
PAW double counting = 1819310.35749523 -1818758.62450024
entropy T*S EENTRO = 0.01361874
eigenvalues EBANDS = -671.92209081
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.18504514 eV
energy without entropy = 263.17142640 energy(sigma->0) = 263.18050556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.3299045E+00 (-0.2892366E-02)
number of electron 135.9999977 magnetization -0.5996569
augmentation part -9.0109750 magnetization 1.7681402
Broyden mixing:
rms(total) = 0.12928E+02 rms(broyden)= 0.12928E+02
rms(prec ) = 0.13114E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
1.2619 1.6152 1.6152 1.2989 1.2989 0.5804 0.8805 0.8805 0.6843 0.6843
0.6694 0.6694 0.5328 0.5328 0.6690 0.4104 0.4104 0.4317 0.4317 0.3974
0.3974 0.4147 0.3028 0.3028 0.2281 0.2281 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3003.30567548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.25765789
PAW double counting = 1820491.53134708 -1819939.79199490
entropy T*S EENTRO = 0.01465479
eigenvalues EBANDS = -672.11891476
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.51494961 eV
energy without entropy = 263.50029483 energy(sigma->0) = 263.51006469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.1846898E+00 (-0.7955485E-02)
number of electron 135.9999977 magnetization -0.6108211
augmentation part -9.0132427 magnetization 1.7279975
Broyden mixing:
rms(total) = 0.13020E+02 rms(broyden)= 0.13020E+02
rms(prec ) = 0.13205E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6772
1.2822 1.6135 1.6135 1.3050 1.3050 0.8710 0.8710 0.5804 0.9086 0.9086
0.6735 0.6735 0.5316 0.5316 0.6662 0.4126 0.4126 0.4160 0.4160 0.4204
0.3977 0.3977 0.3458 0.3458 0.3027 0.3027 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3002.44771672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.43319275
PAW double counting = 1827042.81387284 -1826491.06385413
entropy T*S EENTRO = 0.01421915
eigenvalues EBANDS = -672.62687978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.69963939 eV
energy without entropy = 263.68542023 energy(sigma->0) = 263.69489967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2473085E+00 (-0.6484872E-02)
number of electron 135.9999977 magnetization -0.6792103
augmentation part -9.0139230 magnetization 1.6127967
Broyden mixing:
rms(total) = 0.13178E+02 rms(broyden)= 0.13178E+02
rms(prec ) = 0.13359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7116
1.6114 1.6114 1.2887 1.3550 1.3550 1.1883 1.1883 0.5804 0.9609 0.9609
0.6859 0.6859 0.6716 0.5279 0.5279 0.5419 0.5419 0.4096 0.4096 0.4474
0.4474 0.3996 0.3996 0.3998 0.3778 0.3026 0.3026 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3001.82571732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.57604560
PAW double counting = 1835730.78381508 -1835179.02650723
entropy T*S EENTRO = 0.01167550
eigenvalues EBANDS = -672.86346336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 263.94694784 eV
energy without entropy = 263.93527234 energy(sigma->0) = 263.94305601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2327660E+01 (-0.3857450E-01)
number of electron 135.9999977 magnetization -0.7054721
augmentation part -8.9855361 magnetization 1.3558813
Broyden mixing:
rms(total) = 0.13743E+02 rms(broyden)= 0.13743E+02
rms(prec ) = 0.13905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7366
1.2960 1.4277 1.4277 1.6201 1.6201 1.3946 1.3946 0.5804 0.9926 0.9926
0.7522 0.7522 0.5316 0.5316 0.6313 0.6313 0.6752 0.4113 0.4113 0.4726
0.4726 0.3955 0.3955 0.4261 0.4003 0.4003 0.3026 0.3026 0.2281 0.2281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2997.74638182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.15879879
PAW double counting = 1865541.30559047 -1864989.51089967
entropy T*S EENTRO = 0.00849980
eigenvalues EBANDS = -674.06659282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.27460794 eV
energy without entropy = 266.26610815 energy(sigma->0) = 266.27177468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.2139201E+01 (-0.1155981E+00)
number of electron 135.9999984 magnetization -0.7261803
augmentation part -8.5564618 magnetization 0.9444419
Broyden mixing:
rms(total) = 0.14177E+02 rms(broyden)= 0.14177E+02
rms(prec ) = 0.14240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7119
1.2966 1.4075 1.4075 1.6232 1.6232 1.3772 1.3772 0.5804 0.9832 0.9832
0.7452 0.7452 0.5319 0.5319 0.6314 0.6314 0.6801 0.4114 0.4114 0.4640
0.4640 0.3941 0.3941 0.4212 0.3928 0.3928 0.3027 0.3027 0.2281 0.2281
0.1063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.98659468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.50394552
PAW double counting = 1880465.49646253 -1879913.63077781
entropy T*S EENTRO = -0.03070514
eigenvalues EBANDS = -676.37382084
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.41380931 eV
energy without entropy = 268.44451445 energy(sigma->0) = 268.42404436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1315520E+00 (-0.7977819E-01)
number of electron 135.9999986 magnetization -0.7149911
augmentation part -8.3585891 magnetization 0.7234282
Broyden mixing:
rms(total) = 0.14331E+02 rms(broyden)= 0.14331E+02
rms(prec ) = 0.14374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
1.4118 1.4118 1.2995 1.6291 1.6291 1.3682 1.3682 0.9846 0.9846 0.5804
0.7648 0.7648 0.6895 0.5319 0.5319 0.6248 0.6248 0.4114 0.4114 0.4660
0.4660 0.3940 0.3940 0.4153 0.3944 0.3944 0.3027 0.3027 0.2281 0.2281
0.0801 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.08278681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.62674458
PAW double counting = 1893660.21198527 -1893108.34631754
entropy T*S EENTRO = 0.00073034
eigenvalues EBANDS = -677.05469611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.54536133 eV
energy without entropy = 268.54463099 energy(sigma->0) = 268.54511789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.1997451E+00 (-0.8020508E-02)
number of electron 135.9999985 magnetization -0.7134332
augmentation part -8.4234058 magnetization 0.7132455
Broyden mixing:
rms(total) = 0.14192E+02 rms(broyden)= 0.14192E+02
rms(prec ) = 0.14240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6757
1.6291 1.6291 1.4115 1.4115 1.2995 1.3681 1.3681 0.9845 0.9845 0.5804
0.7646 0.7646 0.6895 0.6248 0.6248 0.5319 0.5319 0.4114 0.4114 0.4660
0.4660 0.3940 0.3940 0.4153 0.3944 0.3944 0.3027 0.3027 0.2281 0.2281
0.0780 0.0025 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.38887028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.42402130
PAW double counting = 1887517.10265915 -1886965.23454134
entropy T*S EENTRO = -0.01284730
eigenvalues EBANDS = -676.74046329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.74510641 eV
energy without entropy = 268.75795371 energy(sigma->0) = 268.74938884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1330228E-01 (-0.1331417E-02)
number of electron 135.9999985 magnetization -0.7163877
augmentation part -8.4103669 magnetization 0.6167458
Broyden mixing:
rms(total) = 0.14199E+02 rms(broyden)= 0.14199E+02
rms(prec ) = 0.14246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6645
1.6286 1.6286 1.4119 1.4119 1.3000 1.3715 1.3715 0.9866 0.9866 0.5804
0.7638 0.7638 0.6895 0.6246 0.6246 0.5318 0.5318 0.4114 0.4114 0.4686
0.4686 0.3944 0.3944 0.4155 0.3958 0.3958 0.3027 0.3027 0.2281 0.2281
0.1296 0.1296 0.1169 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.27855924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.44211212
PAW double counting = 1887908.56404787 -1887356.69540758
entropy T*S EENTRO = -0.00898823
eigenvalues EBANDS = -676.82376279
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.75840869 eV
energy without entropy = 268.76739692 energy(sigma->0) = 268.76140477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2706763E-01 (-0.3671817E-02)
number of electron 135.9999985 magnetization -0.7150014
augmentation part -8.4010929 magnetization 0.7071591
Broyden mixing:
rms(total) = 0.14229E+02 rms(broyden)= 0.14229E+02
rms(prec ) = 0.14276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.6285 1.6285 1.4108 1.4108 1.3000 1.3716 1.3716 0.9864 0.9864 0.5804
0.7629 0.7629 0.6897 0.6245 0.6245 0.5318 0.5318 0.4114 0.4114 0.4691
0.4691 0.3944 0.3944 0.4152 0.3960 0.3960 0.3027 0.3027 0.2281 0.2281
0.1254 0.1254 0.0729 0.1559 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.42770275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.43105562
PAW double counting = 1889282.95917520 -1888731.10353069
entropy T*S EENTRO = -0.00642045
eigenvalues EBANDS = -676.70231539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.73134106 eV
energy without entropy = 268.73776151 energy(sigma->0) = 268.73348121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1280428E-01 (-0.6121962E-03)
number of electron 135.9999985 magnetization -0.7126803
augmentation part -8.4118736 magnetization 0.6963950
Broyden mixing:
rms(total) = 0.14236E+02 rms(broyden)= 0.14236E+02
rms(prec ) = 0.14284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6650
1.3931 1.3931 1.2993 1.6270 1.6270 1.3926 1.3926 0.9998 0.9998 0.5804
0.7747 0.7747 0.4510 0.4510 0.6863 0.5315 0.5315 0.6195 0.6195 0.4117
0.4117 0.4726 0.4726 0.3952 0.3952 0.4179 0.3995 0.3995 0.1458 0.3026
0.3026 0.2281 0.2281 0.2822 0.2647 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.55262532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.40775593
PAW double counting = 1888793.41400281 -1888241.56165632
entropy T*S EENTRO = -0.00902858
eigenvalues EBANDS = -676.60759065
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.71853678 eV
energy without entropy = 268.72756536 energy(sigma->0) = 268.72154631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1153837E+00 (-0.1459248E-01)
number of electron 135.9999986 magnetization -0.7122295
augmentation part -8.3757750 magnetization 0.8072141
Broyden mixing:
rms(total) = 0.14123E+02 rms(broyden)= 0.14123E+02
rms(prec ) = 0.14168E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6655
1.3039 1.4050 1.4050 1.6273 1.6273 1.4038 1.4038 1.0089 1.0089 0.5804
0.5657 0.5657 0.7842 0.7842 0.6854 0.6208 0.6208 0.5316 0.5316 0.1471
0.4124 0.4124 0.4591 0.4591 0.3737 0.3737 0.3936 0.3936 0.4202 0.3926
0.3926 0.3026 0.3026 0.2281 0.2281 0.2340 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.95547205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.34988105
PAW double counting = 1883302.71903247 -1882750.88566895
entropy T*S EENTRO = -0.00298449
eigenvalues EBANDS = -676.13429627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.83392044 eV
energy without entropy = 268.83690493 energy(sigma->0) = 268.83491527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.9346789E-02 (-0.6152470E-03)
number of electron 135.9999986 magnetization -0.7175737
augmentation part -8.3798134 magnetization 0.8096316
Broyden mixing:
rms(total) = 0.14107E+02 rms(broyden)= 0.14107E+02
rms(prec ) = 0.14152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6602
1.3106 1.4263 1.4263 1.6260 1.6260 1.4151 1.4151 1.0136 1.0136 0.8140
0.5804 0.7850 0.7850 0.4632 0.6802 0.6235 0.6235 0.5316 0.5316 0.1473
0.4117 0.4117 0.4651 0.4651 0.3944 0.3944 0.4235 0.3983 0.3983 0.3402
0.3402 0.3026 0.3026 0.2281 0.2281 0.2688 0.2376 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.94212849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.34434071
PAW double counting = 1883210.68055696 -1882658.84641729
entropy T*S EENTRO = -0.00356700
eigenvalues EBANDS = -676.16272058
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.82457365 eV
energy without entropy = 268.82814065 energy(sigma->0) = 268.82576265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.1176223E+00 (-0.3080606E-02)
number of electron 135.9999986 magnetization -0.7208533
augmentation part -8.3417261 magnetization 0.7995469
Broyden mixing:
rms(total) = 0.14071E+02 rms(broyden)= 0.14071E+02
rms(prec ) = 0.14113E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
1.4547 1.4547 1.3395 1.6248 1.6248 1.4284 1.4284 1.0888 1.0179 1.0179
0.5804 0.7787 0.7787 0.4301 0.6803 0.5315 0.5315 0.6181 0.6181 0.4064
0.4064 0.1473 0.4117 0.4117 0.4681 0.4681 0.4210 0.4042 0.4042 0.3942
0.3942 0.3743 0.3743 0.3026 0.3026 0.2281 0.2281 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.67699388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.35415973
PAW double counting = 1881368.80243164 -1880816.96436182
entropy T*S EENTRO = 0.00258477
eigenvalues EBANDS = -676.31049585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 268.94219591 eV
energy without entropy = 268.93961114 energy(sigma->0) = 268.94133432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) : 0.7813616E-01 (-0.7580026E-03)
number of electron 135.9999986 magnetization -0.8932144
augmentation part -8.3419438 magnetization 0.6663710
Broyden mixing:
rms(total) = 0.13991E+02 rms(broyden)= 0.13991E+02
rms(prec ) = 0.14033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6956
1.6450 1.5569 1.5569 1.6233 1.6233 1.4348 1.4348 1.2434 1.0191 1.0191
0.5804 0.6564 0.6564 0.7686 0.7686 0.4168 0.6906 0.5314 0.5314 0.6161
0.6161 0.4596 0.4596 0.4873 0.4873 0.4108 0.4108 0.3968 0.3968 0.4204
0.4204 0.4179 0.3717 0.3026 0.3026 0.2281 0.2281 0.1473 0.2440 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.79476273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -272.29421178
PAW double counting = 1878187.61908247 -1877635.78175844
entropy T*S EENTRO = 0.00007345
eigenvalues EBANDS = -676.17128168
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.02033207 eV
energy without entropy = 269.02025862 energy(sigma->0) = 269.02030758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2909196E+00 (-0.1946131E+00)
number of electron 135.9999987 magnetization -0.9605074
augmentation part -8.2420273 magnetization 0.9531799
Broyden mixing:
rms(total) = 0.13871E+02 rms(broyden)= 0.13871E+02
rms(prec ) = 0.13910E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
1.6866 1.5418 1.5418 1.6212 1.6212 1.4139 1.4139 1.2381 1.0003 1.0003
0.5804 0.7494 0.7494 0.7781 0.7781 0.4160 0.6847 0.6177 0.6177 0.5315
0.5315 0.4596 0.4596 0.4923 0.4923 0.4112 0.4112 0.1473 0.3975 0.3975
0.4190 0.4190 0.4133 0.3626 0.3626 0.3026 0.3026 0.2281 0.2281 0.2447
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2990.15498017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.96994304
PAW double counting = 1882184.33548126 -1881632.46786572
entropy T*S EENTRO = 0.01102005
eigenvalues EBANDS = -678.88565154
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.31125162 eV
energy without entropy = 269.30023157 energy(sigma->0) = 269.30757827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6832959E+00 (-0.4707486E-01)
number of electron 135.9999988 magnetization -0.9636195
augmentation part -8.2090987 magnetization 1.1350170
Broyden mixing:
rms(total) = 0.13606E+02 rms(broyden)= 0.13606E+02
rms(prec ) = 0.13642E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
1.7157 1.5377 1.5377 1.6208 1.6208 1.4115 1.4115 1.2349 0.9828 0.9828
0.5804 0.8305 0.8305 0.7719 0.7719 0.4156 0.6835 0.6183 0.6183 0.5315
0.5315 0.4651 0.4651 0.1473 0.4883 0.4883 0.4113 0.4113 0.3949 0.3949
0.4092 0.4092 0.4162 0.3760 0.3760 0.3545 0.3026 0.3026 0.2281 0.2281
0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2986.67063061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.84582400
PAW double counting = 1871379.07360263 -1870827.12368534
entropy T*S EENTRO = 0.01508485
eigenvalues EBANDS = -681.89719074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.99454756 eV
energy without entropy = 269.97946271 energy(sigma->0) = 269.98951928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4721813E+00 (-0.1626165E-01)
number of electron 135.9999988 magnetization -0.9544055
augmentation part -8.2034370 magnetization 1.0957340
Broyden mixing:
rms(total) = 0.13054E+02 rms(broyden)= 0.13054E+02
rms(prec ) = 0.13089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6957
1.7971 1.5377 1.5377 1.2366 1.4143 1.4143 1.6210 1.6210 0.9969 0.9969
0.8888 0.8888 0.5804 0.7749 0.7749 0.4152 0.5416 0.5416 0.6876 0.5316
0.5316 0.6073 0.6073 0.4967 0.4967 0.1473 0.4110 0.4110 0.4953 0.4953
0.3974 0.3974 0.4350 0.4350 0.4094 0.3969 0.3969 0.3026 0.3026 0.2281
0.2281 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2985.56641882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.70369633
PAW double counting = 1853677.92236507 -1853125.94429949
entropy T*S EENTRO = 0.02148371
eigenvalues EBANDS = -682.70589608
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.46672884 eV
energy without entropy = 270.44524513 energy(sigma->0) = 270.45956760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2664637E+00 (-0.1385987E-01)
number of electron 135.9999988 magnetization -0.9554468
augmentation part -8.1980537 magnetization 1.0570176
Broyden mixing:
rms(total) = 0.12727E+02 rms(broyden)= 0.12727E+02
rms(prec ) = 0.12761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7004
1.6805 1.5433 1.5433 1.2426 1.4111 1.4111 1.6228 1.6228 0.9569 0.9569
0.9770 0.9770 0.8132 0.5804 0.7474 0.7474 0.4148 0.6938 0.5562 0.5562
0.5314 0.5314 0.5963 0.5963 0.5355 0.5355 0.5032 0.5032 0.4111 0.4111
0.1473 0.3974 0.3974 0.4437 0.4437 0.4171 0.4171 0.3952 0.3026 0.3026
0.2281 0.2281 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2985.02913250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.78928970
PAW double counting = 1843958.47783274 -1843406.48726997
entropy T*S EENTRO = 0.02965154
eigenvalues EBANDS = -682.91179031
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.73319257 eV
energy without entropy = 270.70354103 energy(sigma->0) = 270.72330872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.4504772E-02 (-0.1409150E-02)
number of electron 135.9999988 magnetization -2.6113164
augmentation part -8.1983967 magnetization -0.5997404
Broyden mixing:
rms(total) = 0.12694E+02 rms(broyden)= 0.12694E+02
rms(prec ) = 0.12727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6911
2.3950 1.4239 1.4239 1.2393 1.3716 1.3716 1.2277 1.2277 1.1629 1.1629
0.8245 0.8245 0.4124 0.5730 0.5730 0.7664 0.7664 0.1478 0.1059 0.6338
0.6338 0.5332 0.5332 0.0960 0.0960 0.5650 0.5650 0.4206 0.4206 0.4966
0.4966 0.4694 0.4694 0.2018 0.3042 0.3042 0.2734 0.3765 0.3765 0.3781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2985.12033436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -271.75977725
PAW double counting = 1844226.12079596 -1843674.13221781
entropy T*S EENTRO = 0.02955215
eigenvalues EBANDS = -682.85252167
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.72868780 eV
energy without entropy = 270.69913565 energy(sigma->0) = 270.71883708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7437058E+00 (-0.1926648E+02)
number of electron 136.0000025 magnetization -2.6865581
augmentation part -7.7456654 magnetization -0.2269994
Broyden mixing:
rms(total) = 0.12666E+02 rms(broyden)= 0.12666E+02
rms(prec ) = 0.12748E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.3770 1.2388 1.2541 1.2541 1.3488 1.3488 1.4870 1.0073 1.0073 0.8460
0.8460 0.4120 0.9838 0.5705 0.5705 0.7680 0.7680 0.1980 0.1980 0.1476
0.7394 0.6472 0.6472 0.5408 0.5408 0.5626 0.5626 0.1818 0.1818 0.4141
0.4141 0.1832 0.4569 0.4569 0.3009 0.3009 0.4430 0.3829 0.3829 0.3769
0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2916.73353435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.89969722
PAW double counting = 1925384.19806922 -1924831.40948559
entropy T*S EENTRO = -0.02605618
eigenvalues EBANDS = -763.10009306
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.47239358 eV
energy without entropy = 271.49844976 energy(sigma->0) = 271.48107898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.9612018E+01 (-0.4568774E+01)
number of electron 136.0000031 magnetization -2.6867247
augmentation part -7.5820307 magnetization 0.1237138
Broyden mixing:
rms(total) = 0.10566E+02 rms(broyden)= 0.10566E+02
rms(prec ) = 0.10678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6662
2.4236 1.4968 1.4968 1.2402 1.4945 1.0452 1.0452 1.1017 1.1017 0.8641
0.8641 0.4119 0.8275 0.8275 0.7611 0.7611 0.5469 0.5469 0.2578 0.2578
0.1475 0.6703 0.6703 0.5468 0.5468 0.5565 0.5565 0.1425 0.1425 0.4276
0.4276 0.1392 0.4600 0.4600 0.3148 0.3148 0.4267 0.3780 0.3661 0.3661
0.2574 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2919.20559624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.22949909
PAW double counting = 1876164.73709984 -1875612.01315957
entropy T*S EENTRO = -0.02145369
eigenvalues EBANDS = -758.62617088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.08441115 eV
energy without entropy = 281.10586484 energy(sigma->0) = 281.09156238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5233382E+00 (-0.2414548E+00)
number of electron 136.0000031 magnetization -2.6556355
augmentation part -7.5865650 magnetization 0.2098915
Broyden mixing:
rms(total) = 0.10473E+02 rms(broyden)= 0.10473E+02
rms(prec ) = 0.10587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6502
2.4045 1.4204 1.4204 1.2398 1.5807 1.1021 1.1021 1.1312 1.1312 0.8026
0.8026 0.4119 0.8550 0.8550 0.5741 0.5741 0.7520 0.7520 0.2468 0.2468
0.1475 0.6598 0.6598 0.5474 0.5474 0.0182 0.5521 0.5521 0.1000 0.1417
0.1417 0.4275 0.4275 0.4509 0.4509 0.2239 0.4327 0.3365 0.3365 0.3608
0.3608 0.3780 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2919.16807068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.44483096
PAW double counting = 1876066.93028124 -1875514.20388690
entropy T*S EENTRO = -0.01966573
eigenvalues EBANDS = -758.97594479
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.56107295 eV
energy without entropy = 280.58073868 energy(sigma->0) = 280.56762820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2180873E+01 (-0.6901524E-01)
number of electron 136.0000032 magnetization -2.6444630
augmentation part -7.5773209 magnetization 0.1743868
Broyden mixing:
rms(total) = 0.10289E+02 rms(broyden)= 0.10289E+02
rms(prec ) = 0.10405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.4042 1.4334 1.4334 1.2349 1.5980 1.0726 1.0726 1.1129 1.1129 0.8238
0.8238 0.4074 0.8325 0.8325 0.5741 0.5741 0.7516 0.7516 0.2128 0.2128
0.6567 0.6567 0.1474 0.5480 0.5480 0.0870 0.0870 0.5684 0.5684 0.0984
0.1841 0.1841 0.4280 0.4280 0.4520 0.4520 0.1866 0.3210 0.3210 0.2800
0.4334 0.3829 0.3829 0.3787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2918.09443712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.45635625
PAW double counting = 1856665.76281276 -1856113.00638414
entropy T*S EENTRO = -0.02501568
eigenvalues EBANDS = -761.24361079
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.38019955 eV
energy without entropy = 278.40521523 energy(sigma->0) = 278.38853811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.7254709E-02 (-0.9084007E-02)
number of electron 136.0000032 magnetization -3.3095630
augmentation part -7.5746029 magnetization -0.4931794
Broyden mixing:
rms(total) = 0.10238E+02 rms(broyden)= 0.10238E+02
rms(prec ) = 0.10355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6585
2.4499 2.2972 1.2156 1.6859 1.3691 1.3691 0.8499 0.8499 0.9780 0.9780
0.9517 0.4112 0.5836 0.5836 0.6783 0.6783 0.2694 0.2694 0.1464 0.4293
0.4293 0.0012 0.1224 0.1224 0.6022 0.6022 0.5463 0.5463 0.4398 0.4398
0.4325 0.4325 0.4384 0.4094 0.4094 0.3077 0.3077 0.2987 0.2045 0.2045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2918.08316079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.48204795
PAW double counting = 1850358.69942822 -1849805.94215566
entropy T*S EENTRO = -0.02625529
eigenvalues EBANDS = -761.23605445
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 278.37294484 eV
energy without entropy = 278.39920013 energy(sigma->0) = 278.38169661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9912477E+02 (-0.2617466E+02)
number of electron 136.0000024 magnetization -3.3087913
augmentation part -7.5672794 magnetization 0.4428558
Broyden mixing:
rms(total) = 0.32054E+03 rms(broyden)= 0.32054E+03
rms(prec ) = 0.32054E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6431
2.4501 2.2962 1.2159 1.6847 1.3762 1.3762 0.8407 0.8407 0.9787 0.9787
0.4112 0.9554 0.5869 0.5869 0.6776 0.6776 0.2694 0.2694 0.1464 0.4290
0.4290 0.1228 0.1228 0.0036 0.0010 0.6014 0.6014 0.5476 0.5476 0.4397
0.4397 0.4337 0.4337 0.4390 0.4104 0.4104 0.3086 0.3086 0.3013 0.2076
0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.56490355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -160.35117678
PAW double counting = 1568776.69985035 -1568224.32762471
entropy T*S EENTRO = 0.01872704
eigenvalues EBANDS = -702.42034615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.49771696 eV
energy without entropy = 377.47898992 energy(sigma->0) = 377.49147461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1438150E+02 (-0.8144590E+01)
number of electron 136.0000022 magnetization -3.3165563
augmentation part -7.8017581 magnetization 0.1003719
Broyden mixing:
rms(total) = 0.71489E+03 rms(broyden)= 0.71489E+03
rms(prec ) = 0.71490E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.4501 2.2970 1.2159 1.6844 1.3760 1.3760 0.8406 0.8406 0.9787 0.9787
0.9554 0.4112 0.5866 0.5866 0.6779 0.6779 0.2692 0.2692 0.1464 0.4292
0.4292 0.6013 0.6013 0.5470 0.5470 0.4405 0.4405 0.1229 0.1229 0.0066
0.0066 0.0000 0.4335 0.4335 0.4391 0.4103 0.4103 0.3086 0.3086 0.3013
0.2067 0.2067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.68047442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -159.26004862
PAW double counting = 1568822.57371374 -1568270.11103362
entropy T*S EENTRO = 0.02062259
eigenvalues EBANDS = -717.86975648
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 363.11621396 eV
energy without entropy = 363.09559136 energy(sigma->0) = 363.10933976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2613621E+02 (-0.6199669E+02)
number of electron 136.0000025 magnetization -3.0057867
augmentation part -7.5910412 magnetization 1.7582975
Broyden mixing:
rms(total) = 0.80575E+01 rms(broyden)= 0.80518E+01
rms(prec ) = 0.82421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.3970 2.4480 1.2160 1.4188 1.4188 1.5203 0.6739 0.6739 0.9522 0.9522
0.4111 0.6307 0.6307 0.9120 0.6882 0.6882 0.2679 0.2679 0.1465 0.4571
0.4571 0.4681 0.4681 0.5965 0.5965 0.5491 0.5491 0.1139 0.1139 0.0185
0.0073 0.0000 0.2092 0.2092 0.4419 0.4419 0.2957 0.2957 0.4397 0.4397
0.3939 0.2813 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.63724720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -156.63723920
PAW double counting = 1566975.68935935 -1566423.26493044
entropy T*S EENTRO = 0.02079395
eigenvalues EBANDS = -694.36150501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.25242223 eV
energy without entropy = 389.23162828 energy(sigma->0) = 389.24549091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4370364E+03 (-0.3234677E+03)
number of electron 136.0000033 magnetization -3.0127800
augmentation part -8.0630745 magnetization 2.4373440
Broyden mixing:
rms(total) = 0.19127E+03 rms(broyden)= 0.19127E+03
rms(prec ) = 0.19130E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6013
2.4447 2.4005 1.2159 1.4166 1.4166 1.5434 0.6857 0.6857 0.9500 0.9500
0.4110 0.6219 0.6219 0.9117 0.6883 0.6883 0.2677 0.2677 0.1465 0.4551
0.4551 0.4701 0.4701 0.5980 0.5980 0.5487 0.5487 0.1140 0.1140 0.2090
0.2090 0.4411 0.4411 0.2957 0.2957 0.4340 0.4340 0.3969 0.2811 0.2811
0.0195 0.0072 0.0037 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3047.37535753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -79.28888830
PAW double counting = 1924815.07691938 -1924307.72058757
entropy T*S EENTRO = -0.01058457
eigenvalues EBANDS = -1086.90863890
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.78394671 eV
energy without entropy = -47.77336214 energy(sigma->0) = -47.78041852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.3314002E+02 (-0.1345930E+03)
number of electron 136.0000039 magnetization -0.8469812
augmentation part -8.6127617 magnetization 4.2792261
Broyden mixing:
rms(total) = 0.38773E+03 rms(broyden)= 0.38773E+03
rms(prec ) = 0.38775E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6091
2.4290 2.4290 1.1480 1.5261 1.5261 1.4330 1.4330 0.8331 0.8331 0.8533
0.8533 0.6403 0.6403 0.4062 0.5116 0.5116 0.2539 0.2539 0.1586 0.4966
0.4966 0.5001 0.5001 0.5279 0.4450 0.3849 0.3849 0.3946 0.3946 0.2713
0.2713 0.2786 0.1356 0.1356 0.0287 0.0176 0.0176 0.0071 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3047.98556198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -77.06056189
PAW double counting = 1928690.74856155 -1928179.14779181
entropy T*S EENTRO = -0.02189112
eigenvalues EBANDS = -1125.89991688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80.92397135 eV
energy without entropy = -80.90208023 energy(sigma->0) = -80.91667431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3025551E+03 (-0.7827029E+04)
number of electron 135.9999094 magnetization -0.6450042
augmentation part -7.6856766 magnetization 3.0900616
Broyden mixing:
rms(total) = 0.43166E+02 rms(broyden)= 0.43163E+02
rms(prec ) = 0.43259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
2.4292 2.4292 1.1470 1.5159 1.5159 1.4425 1.4425 0.8405 0.8405 0.8543
0.8543 0.6382 0.6382 0.4062 0.5107 0.5107 0.2536 0.2536 0.4989 0.4989
0.5338 0.5003 0.5003 0.4465 0.3855 0.3855 0.3925 0.3925 0.2703 0.2703
0.2790 0.1581 0.1389 0.1389 0.0220 0.0131 0.0131 0.0076 0.0070 0.0005
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2952.86940416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -114.07304956
PAW double counting = 1361726.87654195 -1360661.06797387
entropy T*S EENTRO = -0.00579271
eigenvalues EBANDS = -1435.67243114
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.63108128 eV
energy without entropy = 221.63687399 energy(sigma->0) = 221.63301218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1878786E+03 (-0.1531344E+03)
number of electron 136.0000081 magnetization 2.2865763
augmentation part -7.0700464 magnetization 1.6952570
Broyden mixing:
rms(total) = 0.76789E+01 rms(broyden)= 0.76781E+01
rms(prec ) = 0.81854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5952
2.4279 2.4279 1.1233 1.5104 1.5104 1.4236 1.4236 0.8882 0.8882 0.8973
0.8973 0.6370 0.6370 0.4062 0.5431 0.5431 0.2204 0.2204 0.1563 0.1583
0.1583 0.3760 0.3760 0.5777 0.4986 0.4986 0.4961 0.4961 0.3148 0.3148
0.4409 0.4031 0.4031 0.3689 0.2195 0.0386 0.0386 0.0272 0.0073 0.0030
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2952.67695630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -118.76578459
PAW double counting = 1386036.31948628 -1385485.21108265
entropy T*S EENTRO = -0.01289183
eigenvalues EBANDS = -728.58626784
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.50969383 eV
energy without entropy = 409.52258567 energy(sigma->0) = 409.51399111
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.1141866E+03 (-0.3129154E+02)
number of electron 136.0000024 magnetization 3.1859770
augmentation part -7.2723600 magnetization 8.0873003
Broyden mixing:
rms(total) = 0.92677E+01 rms(broyden)= 0.92676E+01
rms(prec ) = 0.95619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5855
2.4282 2.4282 1.5150 1.5150 1.0910 1.4116 1.4116 0.8924 0.8924 0.9061
0.9061 0.6397 0.6397 0.4060 0.5488 0.5488 0.2283 0.2283 0.5742 0.3942
0.3942 0.5030 0.5030 0.4993 0.4993 0.1561 0.4404 0.4023 0.4023 0.3709
0.3124 0.3124 0.1532 0.1532 0.2164 0.1179 0.0491 0.0491 0.0248 0.0073
0.0029 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2928.85386594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.24790183
PAW double counting = 1464288.70554263 -1463746.40868206
entropy T*S EENTRO = 0.00182350
eigenvalues EBANDS = -733.94386096
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 523.69624612 eV
energy without entropy = 523.69442263 energy(sigma->0) = 523.69563829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4262898E+02 (-0.6928112E+01)
number of electron 136.0000037 magnetization 4.8980895
augmentation part -7.2485014 magnetization 12.5501575
Broyden mixing:
rms(total) = 0.95373E+01 rms(broyden)= 0.95372E+01
rms(prec ) = 0.98161E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5793
2.4338 2.4338 1.5547 1.5547 0.9646 1.1461 1.1461 1.0306 1.0306 0.9466
0.9466 0.6476 0.6476 0.4064 0.5550 0.5550 0.4660 0.4660 0.2349 0.2349
0.6058 0.5169 0.5169 0.4990 0.4990 0.1555 0.4425 0.4014 0.4014 0.3608
0.3287 0.3287 0.2036 0.2036 0.1169 0.1169 0.2128 0.1016 0.0410 0.0256
0.0073 0.0028 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2927.95666922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 20.26434024
PAW double counting = 1426767.07790885 -1426219.88115373
entropy T*S EENTRO = -0.02413439
eigenvalues EBANDS = -731.59825753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 566.32522500 eV
energy without entropy = 566.34935939 energy(sigma->0) = 566.33326980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.3688271E+03 (-0.6752038E+01)
number of electron 136.0000039 magnetization 2.1889840
augmentation part -7.1894911 magnetization 12.1367575
Broyden mixing:
rms(total) = 0.11550E+02 rms(broyden)= 0.11550E+02
rms(prec ) = 0.11819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.4553 1.6282 1.6282 1.4101 1.4101 1.2048 0.6497 0.6497 0.8402 0.8402
0.7022 0.7022 0.3940 0.2695 0.2695 0.5548 0.5548 0.1575 0.5287 0.5287
0.4938 0.4938 0.4974 0.4663 0.4663 0.1848 0.1848 0.4046 0.3368 0.3368
0.2870 0.2870 0.2437 0.0296 0.0296 0.0281 0.0077 0.0027 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2935.70564224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.67043161
PAW double counting = 1368755.37775856 -1367923.46564138
entropy T*S EENTRO = 0.03359935
eigenvalues EBANDS = -719.20137050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.15232617 eV
energy without entropy = 935.11872682 energy(sigma->0) = 935.14112639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.6354442E+03 (-0.1964776E+03)
number of electron 136.0000039 magnetization 2.1852904
augmentation part -7.6263722 magnetization 12.3438826
Broyden mixing:
rms(total) = 0.19209E+02 rms(broyden)= 0.19208E+02
rms(prec ) = 0.19373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
2.4564 1.6296 1.6296 1.4101 1.4101 1.2028 0.6488 0.6488 0.8402 0.8402
0.7020 0.7020 0.3940 0.2700 0.2700 0.5536 0.5536 0.1575 0.5298 0.5298
0.4939 0.4939 0.4981 0.4667 0.4667 0.1856 0.1856 0.4046 0.2867 0.2867
0.3369 0.3369 0.2450 0.0359 0.0359 0.0286 0.0078 0.0030 0.0012 0.0004
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2928.44381512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.63215380
PAW double counting = 1430108.72801365 -1429567.92156383
entropy T*S EENTRO = 0.02744049
eigenvalues EBANDS = -955.49299973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.70811242 eV
energy without entropy = 299.68067194 energy(sigma->0) = 299.69896559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2584355E+03 (-0.5663155E+02)
number of electron 136.0000037 magnetization 0.7123306
augmentation part -7.1516311 magnetization 12.5699472
Broyden mixing:
rms(total) = 0.87031E+01 rms(broyden)= 0.87031E+01
rms(prec ) = 0.90007E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5539
2.4322 1.6547 1.6547 1.3488 1.3488 0.7880 0.7880 1.2069 0.7693 0.7693
0.8695 0.8695 0.4152 0.6038 0.6038 0.2956 0.2956 0.1564 0.5371 0.5371
0.2016 0.2016 0.4705 0.4705 0.4981 0.4689 0.4689 0.3798 0.3798 0.3938
0.3149 0.3149 0.3254 0.3254 0.0533 0.0291 0.0100 0.0077 0.0030 0.0016
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2928.40565832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.49211737
PAW double counting = 1430366.32239871 -1429797.57031995
entropy T*S EENTRO = 0.02858894
eigenvalues EBANDS = -725.18244981
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 558.14363297 eV
energy without entropy = 558.11504404 energy(sigma->0) = 558.13410333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1817670E+03 (-0.4513912E+02)
number of electron 136.0000060 magnetization 0.6918857
augmentation part -8.0353916 magnetization 11.5202778
Broyden mixing:
rms(total) = 0.68367E+02 rms(broyden)= 0.68367E+02
rms(prec ) = 0.68399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5416
2.4323 1.6562 1.6562 1.3513 1.3513 0.7902 0.7902 1.2066 0.7710 0.7710
0.8716 0.8716 0.4155 0.6007 0.6007 0.2946 0.2946 0.1564 0.5379 0.5379
0.2010 0.2010 0.4729 0.4729 0.4923 0.4672 0.4672 0.3844 0.3844 0.3942
0.3203 0.3203 0.3184 0.3184 0.0538 0.0294 0.0142 0.0077 0.0060 0.0032
0.0016 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2928.22410950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -86.66465896
PAW double counting = 1384368.53343461 -1383843.69425651
entropy T*S EENTRO = 0.02996822
eigenvalues EBANDS = -792.04688993
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 376.37667870 eV
energy without entropy = 376.34671048 energy(sigma->0) = 376.36668930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.8718772E+02 (-0.3840325E+02)
number of electron 136.0000036 magnetization -0.1850121
augmentation part -7.4998514 magnetization 7.7482369
Broyden mixing:
rms(total) = 0.12558E+02 rms(broyden)= 0.12558E+02
rms(prec ) = 0.12681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
2.4316 1.6709 1.6709 1.3425 1.3425 0.7928 0.7928 1.2066 0.8222 0.8222
0.8618 0.8618 0.4184 0.6149 0.6149 0.3118 0.3118 0.5508 0.5508 0.4806
0.4806 0.4905 0.4635 0.4635 0.3976 0.3976 0.1564 0.2090 0.2090 0.4044
0.3372 0.3372 0.2775 0.2775 0.1170 0.0641 0.0295 0.0077 0.0099 0.0099
0.0027 0.0004 0.0000 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2929.15783066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -86.26010762
PAW double counting = 1381606.00259590 -1381059.14142674
entropy T*S EENTRO = 0.01350568
eigenvalues EBANDS = -726.33552546
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.56440187 eV
energy without entropy = 463.55089619 energy(sigma->0) = 463.55989998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1511982E+02 (-0.8024156E+01)
number of electron 136.0000046 magnetization -3.0587317
augmentation part -7.2859593 magnetization 3.7715902
Broyden mixing:
rms(total) = 0.10993E+02 rms(broyden)= 0.10993E+02
rms(prec ) = 0.11135E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
2.4739 1.6402 1.5082 1.1198 1.0443 0.8697 0.8697 0.4125 0.8300 0.7024
0.7024 0.5070 0.5070 0.6164 0.6164 0.6027 0.5182 0.5182 0.4455 0.4455
0.2330 0.2330 0.4732 0.4732 0.1556 0.2826 0.2826 0.3227 0.2949 0.1845
0.0674 0.0674 0.0291 0.0120 0.0120 0.0076 0.0017 0.0011 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2936.67472651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -101.05889759
PAW double counting = 1306198.91245219 -1305649.86886424
entropy T*S EENTRO = -0.03556048
eigenvalues EBANDS = -721.27301643
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 448.44457770 eV
energy without entropy = 448.48013818 energy(sigma->0) = 448.45643120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3610943E+02 (-0.1761938E+02)
number of electron 136.0000016 magnetization -3.9103201
augmentation part -7.8296532 magnetization -0.6812571
Broyden mixing:
rms(total) = 0.87750E+01 rms(broyden)= 0.87714E+01
rms(prec ) = 0.88177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5152
2.4916 1.5889 1.5889 1.2230 1.2230 0.9215 0.9215 0.4091 0.8322 0.8322
0.4816 0.4816 0.5992 0.5992 0.6268 0.6268 0.5944 0.5944 0.4639 0.4639
0.2539 0.2539 0.4586 0.4586 0.1556 0.4304 0.2662 0.2662 0.3190 0.2704
0.2253 0.0702 0.0702 0.0291 0.0076 0.0112 0.0112 0.0017 0.0012 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2941.23251060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -169.74203119
PAW double counting = 1376269.71281376 -1375717.68465757
entropy T*S EENTRO = 0.02322278
eigenvalues EBANDS = -687.18488252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.33514543 eV
energy without entropy = 412.31192265 energy(sigma->0) = 412.32740451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1819559E+02 (-0.5864420E+01)
number of electron 136.0000026 magnetization -4.3889689
augmentation part -7.9328616 magnetization -1.3005992
Broyden mixing:
rms(total) = 0.96994E+01 rms(broyden)= 0.96991E+01
rms(prec ) = 0.97332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
2.4990 1.6371 1.6371 1.2820 1.2820 0.9657 0.9657 0.4141 0.7958 0.7659
0.7659 0.5883 0.5883 0.4521 0.4521 0.5729 0.5729 0.5913 0.5913 0.5980
0.2472 0.2472 0.4182 0.4182 0.4892 0.1557 0.4360 0.2562 0.2562 0.3255
0.2893 0.1766 0.0841 0.0655 0.0291 0.0110 0.0110 0.0076 0.0022 0.0016
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2937.05968976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -183.40024859
PAW double counting = 1333355.73693852 -1332804.90589182
entropy T*S EENTRO = -0.01773226
eigenvalues EBANDS = -694.65701093
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.13955592 eV
energy without entropy = 394.15728818 energy(sigma->0) = 394.14546668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.4299877E+04 (-0.3756931E+04)
number of electron 136.0000572 magnetization -4.4596694
augmentation part -7.7486706 magnetization -11.0788350
Broyden mixing:
rms(total) = 0.57547E+03 rms(broyden)= 0.57547E+03
rms(prec ) = 0.57547E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
2.4959 1.6335 1.6335 1.2745 1.2745 0.9724 0.9724 0.4152 0.8089 0.7568
0.7568 0.5982 0.5982 0.4585 0.4585 0.5797 0.5797 0.5843 0.5843 0.5969
0.2489 0.2489 0.4116 0.4116 0.1556 0.4882 0.4334 0.2545 0.2545 0.2894
0.3226 0.1811 0.0906 0.0655 0.0250 0.0115 0.0115 0.0076 0.0031 0.0016
0.0006 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2933.63358057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -178.96183348
PAW double counting = 1317916.25383563 -1317429.46886193
entropy T*S EENTRO = -0.02403907
eigenvalues EBANDS = -4938.34615397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3905.73744262 eV
energy without entropy = -3905.71340355 energy(sigma->0) = -3905.72942960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.4334169E+04 (-0.2983182E+03)
number of electron 136.0000087 magnetization -3.7368894
augmentation part -7.8059585 magnetization -8.0455877
Broyden mixing:
rms(total) = 0.13654E+02 rms(broyden)= 0.13647E+02
rms(prec ) = 0.13671E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
2.4758 1.6686 1.6686 1.2365 1.2365 0.9666 0.9666 0.4220 0.7670 0.7670
0.7849 0.6032 0.6032 0.4418 0.4418 0.2415 0.2415 0.5808 0.5808 0.5559
0.5559 0.5753 0.4313 0.4313 0.5037 0.1554 0.4354 0.2596 0.2596 0.2950
0.2911 0.2911 0.0949 0.0949 0.0480 0.0134 0.0134 0.0076 0.0043 0.0043
0.0019 0.0014 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2937.04368719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -170.45519719
PAW double counting = 1306468.07823511 -1305914.56211694
entropy T*S EENTRO = -0.00482190
eigenvalues EBANDS = -676.02420287
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.43139980 eV
energy without entropy = 428.43622170 energy(sigma->0) = 428.43300710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.7537476E+01 (-0.1322562E+02)
number of electron 136.0000075 magnetization -3.4801550
augmentation part -7.9744463 magnetization -5.8308855
Broyden mixing:
rms(total) = 0.12313E+02 rms(broyden)= 0.12312E+02
rms(prec ) = 0.12357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4846
2.4878 1.8690 1.8690 0.3831 0.3831 0.7003 0.7003 0.8311 0.8055 0.8055
0.7705 0.7705 0.5728 0.5728 0.5762 0.5762 0.2412 0.3631 0.3631 0.5870
0.5094 0.5094 0.1435 0.3522 0.3522 0.3135 0.2619 0.2619 0.1762 0.1762
0.0307 0.0307 0.0166 0.0078 0.0046 0.0031 0.0031 0.0017 0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2927.27814737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -164.95871183
PAW double counting = 1374528.09468960 -1373972.86941214
entropy T*S EENTRO = 0.01451855
eigenvalues EBANDS = -700.55220386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.89392372 eV
energy without entropy = 420.87940517 energy(sigma->0) = 420.88908421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3833633E+01 (-0.6674606E+01)
number of electron 136.0000019 magnetization -3.6647811
augmentation part -7.8832702 magnetization -3.0170423
Broyden mixing:
rms(total) = 0.98269E+01 rms(broyden)= 0.98268E+01
rms(prec ) = 0.99295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
2.4963 1.9141 1.9141 0.3978 0.3978 0.8719 0.8470 0.8470 0.6404 0.6404
0.7624 0.7624 0.7038 0.7038 0.5294 0.5294 0.5916 0.5916 0.2429 0.4900
0.4900 0.4572 0.4572 0.1442 0.3432 0.3432 0.2611 0.2611 0.2660 0.1584
0.1584 0.0334 0.0334 0.0156 0.0078 0.0035 0.0035 0.0027 0.0017 0.0009
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2931.89622794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -163.65227376
PAW double counting = 1496928.56303293 -1496372.58663873
entropy T*S EENTRO = -0.03568090
eigenvalues EBANDS = -701.77511159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.06029078 eV
energy without entropy = 417.09597168 energy(sigma->0) = 417.07218441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2156289E+02 (-0.4077518E+01)
number of electron 136.0000038 magnetization -3.6816059
augmentation part -7.6338292 magnetization -2.3206796
Broyden mixing:
rms(total) = 0.91928E+01 rms(broyden)= 0.91920E+01
rms(prec ) = 0.93146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5015
2.5006 1.9200 1.9200 0.5740 0.5740 0.6898 0.6898 0.5477 0.5477 0.9223
0.8780 0.8168 0.7741 0.7741 0.7115 0.7115 0.2732 0.5799 0.5799 0.4744
0.4744 0.1526 0.4393 0.4393 0.3834 0.1945 0.1945 0.3206 0.2427 0.2427
0.2723 0.1487 0.0283 0.0283 0.0155 0.0078 0.0098 0.0034 0.0034 0.0017
0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2920.19154748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -144.56694100
PAW double counting = 1552716.05780247 -1552158.81038989
entropy T*S EENTRO = 0.02443437
eigenvalues EBANDS = -712.33336631
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.62318293 eV
energy without entropy = 438.59874856 energy(sigma->0) = 438.61503814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.7066414E+01 (-0.2446175E+01)
number of electron 136.0000019 magnetization -3.6966757
augmentation part -7.4865282 magnetization -2.4822357
Broyden mixing:
rms(total) = 0.92011E+01 rms(broyden)= 0.92008E+01
rms(prec ) = 0.93691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4946
2.5009 1.9250 1.9250 0.5433 0.5433 0.7038 0.7038 0.9893 0.5474 0.5474
0.8651 0.7440 0.7440 0.7548 0.7548 0.7343 0.2705 0.5786 0.5786 0.4684
0.4684 0.1501 0.4416 0.4416 0.4121 0.2276 0.2276 0.2476 0.2476 0.2983
0.2711 0.1503 0.1503 0.0355 0.0355 0.0157 0.0078 0.0079 0.0033 0.0033
0.0000 0.0004 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2921.59598018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -134.48294324
PAW double counting = 1563676.95764737 -1563119.67710009
entropy T*S EENTRO = 0.01794796
eigenvalues EBANDS = -713.97316574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.68959684 eV
energy without entropy = 445.67164888 energy(sigma->0) = 445.68361419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.8620805E+01 (-0.5828256E+00)
number of electron 136.0000033 magnetization -3.6499823
augmentation part -7.4680119 magnetization -2.7186113
Broyden mixing:
rms(total) = 0.95100E+01 rms(broyden)= 0.95099E+01
rms(prec ) = 0.96744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
2.4836 1.9274 1.9274 0.9940 0.5320 0.5320 0.7118 0.7118 0.8595 0.7998
0.7998 0.5742 0.5742 0.7427 0.6550 0.6550 0.6109 0.6109 0.2423 0.4624
0.4624 0.2354 0.2354 0.4565 0.4413 0.4413 0.1324 0.2283 0.2283 0.2393
0.2393 0.3070 0.2690 0.1886 0.0434 0.0434 0.0078 0.0139 0.0112 0.0031
0.0031 0.0016 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2921.11321992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -128.03402277
PAW double counting = 1567188.73412934 -1566630.58080954
entropy T*S EENTRO = 0.02279355
eigenvalues EBANDS = -713.16165950
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.31040193 eV
energy without entropy = 454.28760839 energy(sigma->0) = 454.30280408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.1601136E+02 (-0.4056917E+00)
number of electron 136.0000035 magnetization -3.8015990
augmentation part -7.4631793 magnetization -2.6675635
Broyden mixing:
rms(total) = 0.86279E+01 rms(broyden)= 0.86279E+01
rms(prec ) = 0.88040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5072
2.5342 1.8327 1.8327 1.2015 1.2015 0.9095 0.9095 0.6583 0.6583 0.6693
0.6693 0.7065 0.6380 0.6380 0.5226 0.5226 0.4883 0.4883 0.3878 0.3878
0.4369 0.2725 0.2725 0.2939 0.2939 0.2274 0.1898 0.1898 0.0969 0.0969
0.0255 0.0118 0.0070 0.0066 0.0028 0.0028 0.0030 0.0014 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2920.42623700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -143.23428457
PAW double counting = 1565510.80360602 -1564953.91014840
entropy T*S EENTRO = 0.01951736
eigenvalues EBANDS = -713.39659980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.29904440 eV
energy without entropy = 438.27952704 energy(sigma->0) = 438.29253861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1341726E+04 (-0.1121116E+04)
number of electron 135.9999990 magnetization -3.8605265
augmentation part -7.7292581 magnetization -0.5717374
Broyden mixing:
rms(total) = 0.11681E+04 rms(broyden)= 0.11681E+04
rms(prec ) = 0.11681E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4952
2.5339 1.8333 1.8333 1.2102 1.2102 0.9031 0.9031 0.6585 0.6585 0.6695
0.6695 0.7043 0.6357 0.6357 0.5212 0.5212 0.4869 0.4869 0.3883 0.3883
0.4448 0.2662 0.2662 0.2940 0.2940 0.2281 0.1954 0.1954 0.0977 0.0977
0.0252 0.0139 0.0082 0.0072 0.0061 0.0061 0.0019 0.0016 0.0009 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2933.96402055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.28585004
PAW double counting = 1558471.50136921 -1557918.40955374
entropy T*S EENTRO = -0.00330225
eigenvalues EBANDS = -1928.70923155
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -903.42739814 eV
energy without entropy = -903.42409590 energy(sigma->0) = -903.42629739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1197912E+04 (-0.2761672E+03)
number of electron 136.0000031 magnetization -3.1424650
augmentation part -7.3808650 magnetization 0.9591552
Broyden mixing:
rms(total) = 0.62508E+01 rms(broyden)= 0.62348E+01
rms(prec ) = 0.65258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
2.5433 1.9833 1.9833 1.4641 0.9589 0.9589 0.6372 0.6372 0.6483 0.6483
0.7831 0.6932 0.6177 0.6177 0.5213 0.5213 0.4652 0.4652 0.4820 0.4820
0.1185 0.1185 0.4158 0.3438 0.3438 0.2080 0.2080 0.2520 0.2520 0.2756
0.2162 0.0397 0.0203 0.0121 0.0076 0.0043 0.0043 0.0016 0.0011 0.0011
0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2934.94074296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.36528444
PAW double counting = 1556663.48133114 -1556109.93277562
entropy T*S EENTRO = -0.02346277
eigenvalues EBANDS = -736.17761335
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.48464276 eV
energy without entropy = 294.50810553 energy(sigma->0) = 294.49246368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) : 0.3083032E+01 (-0.2050484E+02)
number of electron 136.0000106 magnetization -3.1778402
augmentation part -7.4586078 magnetization 0.1961578
Broyden mixing:
rms(total) = 0.63758E+01 rms(broyden)= 0.63749E+01
rms(prec ) = 0.65725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
2.5791 2.1099 1.8907 1.4953 0.7786 0.7786 0.6773 0.6773 0.5948 0.5948
0.8110 0.8110 0.6760 0.6137 0.6137 0.6255 0.5433 0.5433 0.5092 0.5092
0.1228 0.1228 0.3713 0.3713 0.4181 0.2030 0.2030 0.2485 0.2485 0.3136
0.3136 0.2198 0.0368 0.0179 0.0129 0.0076 0.0042 0.0042 0.0016 0.0014
0.0014 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2927.82657254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.23080043
PAW double counting = 1439635.84917250 -1439084.12099119
entropy T*S EENTRO = -0.04448229
eigenvalues EBANDS = -735.50184231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.56767452 eV
energy without entropy = 297.61215681 energy(sigma->0) = 297.58250195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.3684754E+01 (-0.4615595E+01)
number of electron 136.0000048 magnetization -3.2865565
augmentation part -7.6997618 magnetization -2.2909519
Broyden mixing:
rms(total) = 0.14036E+02 rms(broyden)= 0.14036E+02
rms(prec ) = 0.14085E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5105
2.5316 2.0385 2.0385 1.5391 1.2424 0.6788 0.6788 0.7815 0.7815 0.5774
0.5774 0.8292 0.1964 0.6785 0.6131 0.6131 0.5381 0.5381 0.6033 0.4945
0.4945 0.0975 0.3418 0.3418 0.4122 0.4122 0.3229 0.3229 0.1596 0.1596
0.2415 0.2415 0.2199 0.0671 0.0241 0.0137 0.0076 0.0044 0.0044 0.0016
0.0015 0.0012 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2936.10383849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.11808822
PAW double counting = 1394862.45025324 -1394309.77605434
entropy T*S EENTRO = 0.03994096
eigenvalues EBANDS = -727.05248337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.88292055 eV
energy without entropy = 293.84297960 energy(sigma->0) = 293.86960690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.6951213E+04 (-0.6338308E+04)
number of electron 136.0015638 magnetization -3.1956607
augmentation part -7.6300616 magnetization -17.8673522
Broyden mixing:
rms(total) = 0.95904E+03 rms(broyden)= 0.95904E+03
rms(prec ) = 0.95904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
2.2275 2.2275 1.8888 1.3644 0.7344 0.7344 0.8016 0.8016 0.5243 0.5243
0.6868 0.6418 0.6418 0.4510 0.4510 0.5527 0.5527 0.4815 0.4296 0.4296
0.4032 0.1000 0.2543 0.2543 0.2529 0.1623 0.1623 0.0655 0.0655 0.0383
0.0383 0.0078 0.0042 0.0042 0.0032 0.0016 0.0010 0.0010 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2936.03780293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.34278449
PAW double counting = 1449672.90597454 -1449156.31541846
entropy T*S EENTRO = 0.00847780
eigenvalues EBANDS = -7643.99162570
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6657.32998846 eV
energy without entropy = -6657.33846626 energy(sigma->0) = -6657.33281440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.6977799E+04 (-0.3451859E+03)
number of electron 135.9999263 magnetization -1.3210187
augmentation part -7.3565631 magnetization -11.3911350
Broyden mixing:
rms(total) = 0.12447E+02 rms(broyden)= 0.12438E+02
rms(prec ) = 0.12506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4692
2.2182 2.2182 1.8889 1.4186 0.7470 0.7470 0.7625 0.7625 0.7211 0.5151
0.5151 0.6402 0.6402 0.4828 0.4828 0.5556 0.5556 0.4706 0.4330 0.4330
0.3933 0.1175 0.1175 0.2438 0.2438 0.2384 0.1978 0.1978 0.0801 0.0522
0.0522 0.0602 0.0079 0.0105 0.0069 0.0026 0.0022 0.0016 0.0008 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2937.81879542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.60348651
PAW double counting = 1411309.92872409 -1410758.91807698
entropy T*S EENTRO = -0.01962577
eigenvalues EBANDS = -701.54274845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.46918173 eV
energy without entropy = 320.48880750 energy(sigma->0) = 320.47572365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2644510E+02 (-0.2313505E+02)
number of electron 136.0000814 magnetization -0.9929620
augmentation part -7.5134083 magnetization -4.7721989
Broyden mixing:
rms(total) = 0.85279E+01 rms(broyden)= 0.85272E+01
rms(prec ) = 0.86239E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4804
2.1867 2.1867 1.9833 1.4227 0.7121 0.7121 0.7950 0.7950 0.3832 0.3832
0.5141 0.5141 0.6061 0.6061 0.6674 0.6421 0.6421 0.5698 0.5698 0.4443
0.4443 0.4586 0.3904 0.2872 0.2872 0.2628 0.1968 0.1041 0.1041 0.1356
0.0524 0.0524 0.0221 0.0221 0.0078 0.0036 0.0036 0.0006 0.0018 0.0001
0.0000 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2935.72998826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.47649847
PAW double counting = 1579892.04909783 -1579339.36456634
entropy T*S EENTRO = -0.00538727
eigenvalues EBANDS = -727.89176764
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.02408062 eV
energy without entropy = 294.02946789 energy(sigma->0) = 294.02587638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1653756E+02 (-0.6502004E+01)
number of electron 135.9998190 magnetization -0.9104904
augmentation part -7.5622354 magnetization -1.5787921
Broyden mixing:
rms(total) = 0.71215E+01 rms(broyden)= 0.71215E+01
rms(prec ) = 0.72471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4975
2.1316 2.1316 1.9866 1.4220 0.8556 0.8556 0.6739 0.6739 0.7982 0.7982
0.6173 0.6173 0.5231 0.5231 0.6499 0.6499 0.6341 0.5787 0.5787 0.4353
0.4353 0.4603 0.4043 0.4043 0.2833 0.2833 0.2961 0.1079 0.1079 0.1776
0.1411 0.0419 0.0419 0.0277 0.0277 0.0078 0.0038 0.0029 0.0016 0.0008
0.0008 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2939.49685452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.24784470
PAW double counting = 1550776.46951036 -1550223.52723307
entropy T*S EENTRO = 0.02329765
eigenvalues EBANDS = -733.17754632
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.48652018 eV
energy without entropy = 277.46322253 energy(sigma->0) = 277.47875430
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4987424E+01 (-0.1489595E+01)
number of electron 136.0000098 magnetization -0.9157156
augmentation part -7.6006496 magnetization -1.1536371
Broyden mixing:
rms(total) = 0.83671E+01 rms(broyden)= 0.83671E+01
rms(prec ) = 0.84757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4972
2.1113 2.1113 1.9628 1.4981 0.7693 0.7693 0.7924 0.7924 0.8318 0.8318
0.5085 0.5085 0.7037 0.7037 0.5796 0.5796 0.6300 0.6089 0.6089 0.4756
0.4756 0.4493 0.3994 0.3994 0.3271 0.2593 0.2593 0.1098 0.1098 0.2206
0.1586 0.1586 0.0897 0.0260 0.0260 0.0116 0.0077 0.0045 0.0017 0.0017
0.0020 0.0016 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2944.70429022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.76484846
PAW double counting = 1515051.08225844 -1514499.18988529
entropy T*S EENTRO = 0.03739683
eigenvalues EBANDS = -730.40472630
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.49909578 eV
energy without entropy = 272.46169895 energy(sigma->0) = 272.48663017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3042881E+01 (-0.3513510E+00)
number of electron 136.0000051 magnetization -0.4682048
augmentation part -7.5669069 magnetization -0.8119657
Broyden mixing:
rms(total) = 0.82055E+01 rms(broyden)= 0.82055E+01
rms(prec ) = 0.83121E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.1657 1.9820 1.4036 1.4036 1.3787 0.8978 0.8679 0.7161 0.7161 0.4723
0.4723 0.6419 0.6419 0.3055 0.3055 0.5040 0.5040 0.5051 0.3787 0.3787
0.3831 0.3831 0.3854 0.3642 0.3642 0.2273 0.2273 0.0875 0.0875 0.0370
0.0370 0.0129 0.0078 0.0033 0.0025 0.0025 0.0010 0.0016 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2945.83384685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.75338354
PAW double counting = 1503921.68297608 -1503368.66358596
entropy T*S EENTRO = 0.03752001
eigenvalues EBANDS = -727.37089381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.54197670 eV
energy without entropy = 275.50445670 energy(sigma->0) = 275.52947004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) : 0.1031220E+02 (-0.2032864E+01)
number of electron 136.0000548 magnetization -0.4893370
augmentation part -7.6276707 magnetization -0.9614990
Broyden mixing:
rms(total) = 0.10632E+02 rms(broyden)= 0.10632E+02
rms(prec ) = 0.10691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
2.2742 1.9711 1.4819 1.3600 1.3600 0.8497 0.8497 0.4463 0.4463 0.6653
0.6653 0.6225 0.6225 0.6479 0.4442 0.4442 0.5009 0.5009 0.5265 0.5265
0.3231 0.3231 0.3779 0.3779 0.3716 0.3422 0.2430 0.2430 0.0863 0.0863
0.0343 0.0343 0.0141 0.0078 0.0033 0.0018 0.0018 0.0014 0.0016 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2962.61750823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.15942694
PAW double counting = 1365809.17462501 -1365256.40503007
entropy T*S EENTRO = 0.04914113
eigenvalues EBANDS = -702.63081534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.85417633 eV
energy without entropy = 285.80503520 energy(sigma->0) = 285.83779595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2234752E+01 (-0.5442263E+00)
number of electron 136.0000145 magnetization -0.3574053
augmentation part -7.6848036 magnetization -0.9561560
Broyden mixing:
rms(total) = 0.11950E+02 rms(broyden)= 0.11950E+02
rms(prec ) = 0.11995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5034
2.2471 1.9738 1.4500 1.3589 1.3589 0.7756 0.7756 0.8758 0.8758 0.8180
0.8180 0.4791 0.4791 0.6575 0.6575 0.4987 0.4987 0.3063 0.3063 0.3764
0.3764 0.4775 0.4775 0.3681 0.3681 0.3960 0.3513 0.2276 0.2276 0.0921
0.0921 0.0369 0.0369 0.0077 0.0076 0.0028 0.0035 0.0023 0.0016 0.0007
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2969.11603757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.41689285
PAW double counting = 1338267.06086900 -1337713.98050385
entropy T*S EENTRO = 0.05347012
eigenvalues EBANDS = -693.95516768
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.08892794 eV
energy without entropy = 288.03545782 energy(sigma->0) = 288.07110457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.2178830E+01 (-0.4641958E+00)
number of electron 136.0000548 magnetization -0.2528804
augmentation part -7.8604325 magnetization -1.3375792
Broyden mixing:
rms(total) = 0.12957E+02 rms(broyden)= 0.12957E+02
rms(prec ) = 0.12986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
2.2326 1.9473 1.5200 1.4099 1.4099 0.9741 0.9741 0.7701 0.7701 0.8025
0.7501 0.4522 0.4522 0.6395 0.6395 0.5033 0.5033 0.2778 0.2778 0.4084
0.4084 0.4775 0.4775 0.4192 0.4192 0.3072 0.3072 0.2892 0.2615 0.2615
0.1534 0.0714 0.0352 0.0352 0.0080 0.0077 0.0046 0.0025 0.0025 0.0014
0.0016 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.94564691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.20047423
PAW double counting = 1333274.88815532 -1332722.26142617
entropy T*S EENTRO = 0.04122494
eigenvalues EBANDS = -689.69726626
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.26775746 eV
energy without entropy = 290.22653252 energy(sigma->0) = 290.25401582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.1592298E+01 (-0.5670283E+00)
number of electron 136.0000110 magnetization -0.3730816
augmentation part -8.0340058 magnetization -1.6160905
Broyden mixing:
rms(total) = 0.13040E+02 rms(broyden)= 0.13040E+02
rms(prec ) = 0.13057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5041
2.2174 1.8482 1.8482 1.3939 1.3939 0.9564 0.9564 0.7833 0.7833 0.7870
0.7870 0.4793 0.4793 0.6316 0.6316 0.5130 0.5130 0.5235 0.5235 0.4203
0.4203 0.2330 0.2330 0.3158 0.3158 0.4639 0.4023 0.4023 0.3394 0.2031
0.1196 0.1196 0.0466 0.0319 0.0319 0.0062 0.0062 0.0066 0.0057 0.0015
0.0017 0.0007 0.0007 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2974.14965197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.28281385
PAW double counting = 1347230.47009744 -1346677.56446599
entropy T*S EENTRO = 0.04155412
eigenvalues EBANDS = -687.09785496
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.86005556 eV
energy without entropy = 291.81850144 energy(sigma->0) = 291.84620419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1168662E+02 (-0.2626493E+01)
number of electron 136.0001923 magnetization -0.4811777
augmentation part -8.2341709 magnetization -0.7423305
Broyden mixing:
rms(total) = 0.27436E+02 rms(broyden)= 0.27436E+02
rms(prec ) = 0.27449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4798
2.1165 2.1165 1.4672 1.1933 0.9300 0.7954 0.7954 0.8161 0.4464 0.4464
0.7537 0.6681 0.6681 0.6222 0.5950 0.5523 0.5131 0.5131 0.4485 0.4485
0.4435 0.3758 0.3016 0.3016 0.2498 0.1041 0.1041 0.1348 0.1348 0.0717
0.0237 0.0173 0.0078 0.0091 0.0024 0.0024 0.0016 0.0015 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.33684636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.24318044
PAW double counting = 1366884.84183827 -1366338.65396277
entropy T*S EENTRO = 0.03909332
eigenvalues EBANDS = -694.91670115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.17343165 eV
energy without entropy = 280.13433832 energy(sigma->0) = 280.16040054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1217047E+02 (-0.7414038E+01)
number of electron 135.9996129 magnetization -0.4527504
augmentation part -7.8493613 magnetization -1.5274380
Broyden mixing:
rms(total) = 0.91144E+01 rms(broyden)= 0.91143E+01
rms(prec ) = 0.91442E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4933
2.1180 2.1180 1.3347 1.0312 1.0312 0.9498 0.7243 0.7243 0.5650 0.5650
0.7688 0.7688 0.3746 0.3746 0.7572 0.6940 0.6580 0.5154 0.5154 0.4647
0.4647 0.4597 0.4597 0.3405 0.3405 0.3228 0.3228 0.1509 0.1509 0.0625
0.0430 0.0171 0.0078 0.0118 0.0118 0.0030 0.0016 0.0009 0.0009 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2969.92475986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.70459570
PAW double counting = 1419949.74165572 -1419397.71334627
entropy T*S EENTRO = 0.01022489
eigenvalues EBANDS = -691.50846871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.34390084 eV
energy without entropy = 292.33367595 energy(sigma->0) = 292.34049254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.1018274E+01 (-0.1829881E+01)
number of electron 136.0000159 magnetization -0.5116334
augmentation part -7.8424756 magnetization -1.0644157
Broyden mixing:
rms(total) = 0.70689E+01 rms(broyden)= 0.70688E+01
rms(prec ) = 0.70983E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
2.1089 2.1089 1.2506 1.0815 0.9450 0.9450 0.9471 0.9471 0.6491 0.6491
0.6895 0.6895 0.3844 0.3844 0.7498 0.6714 0.6714 0.5355 0.5355 0.4701
0.4701 0.5280 0.4808 0.3485 0.3485 0.4170 0.3071 0.3071 0.1454 0.1454
0.0734 0.0361 0.0169 0.0078 0.0121 0.0121 0.0031 0.0016 0.0009 0.0009
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.68906133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.64415893
PAW double counting = 1442150.39725894 -1441597.89334682
entropy T*S EENTRO = 0.04020424
eigenvalues EBANDS = -692.32845983
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.32562706 eV
energy without entropy = 291.28542281 energy(sigma->0) = 291.31222564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1568905E+01 (-0.4864373E+00)
number of electron 136.0000204 magnetization -0.5626591
augmentation part -7.8287719 magnetization -1.2612288
Broyden mixing:
rms(total) = 0.62138E+01 rms(broyden)= 0.62137E+01
rms(prec ) = 0.62481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
2.1726 2.0677 1.2714 1.2714 1.2700 0.9888 0.9888 0.9285 0.6649 0.6649
0.6571 0.6571 0.3796 0.3796 0.7527 0.7080 0.5044 0.5044 0.6113 0.5900
0.5900 0.5389 0.5389 0.5090 0.3313 0.3313 0.4175 0.3299 0.3299 0.1303
0.1303 0.0814 0.0361 0.0166 0.0078 0.0116 0.0116 0.0029 0.0016 0.0009
0.0009 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2969.01890753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.86357992
PAW double counting = 1453962.73153632 -1453410.33855015
entropy T*S EENTRO = 0.00360591
eigenvalues EBANDS = -693.06276310
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.89453231 eV
energy without entropy = 292.89092640 energy(sigma->0) = 292.89333034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.2186683E+01 (-0.2545126E+00)
number of electron 136.0000071 magnetization -0.5608475
augmentation part -7.8164050 magnetization -0.8231085
Broyden mixing:
rms(total) = 0.52941E+01 rms(broyden)= 0.52941E+01
rms(prec ) = 0.53315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5313
2.2441 1.8899 1.3984 1.3984 1.3546 0.7318 0.7318 0.9254 0.9254 0.9108
0.4251 0.4251 0.6234 0.6234 0.7672 0.7333 0.6579 0.6220 0.6220 0.5388
0.5388 0.5643 0.5643 0.5078 0.4802 0.3306 0.3306 0.4176 0.3271 0.3271
0.1376 0.1376 0.0728 0.0389 0.0157 0.0078 0.0121 0.0121 0.0033 0.0016
0.0012 0.0012 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2969.22616087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85787253
PAW double counting = 1462129.98878625 -1461577.90586211
entropy T*S EENTRO = 0.00788117
eigenvalues EBANDS = -692.36874695
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.08121573 eV
energy without entropy = 295.07333456 energy(sigma->0) = 295.07858868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3051027E-01 (-0.2103718E+00)
number of electron 135.9999993 magnetization -0.5374782
augmentation part -7.8165331 magnetization -0.3238170
Broyden mixing:
rms(total) = 0.51044E+01 rms(broyden)= 0.51043E+01
rms(prec ) = 0.51423E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5209
1.4765 1.4765 1.5834 1.4909 0.6931 0.6931 0.8912 0.8912 0.8306 0.8306
0.3730 0.3730 0.7332 0.7332 0.6281 0.6281 0.5214 0.5214 0.5046 0.5046
0.6131 0.6131 0.5087 0.5087 0.4512 0.3305 0.3305 0.3269 0.3269 0.1512
0.1512 0.0975 0.0157 0.0129 0.0129 0.0034 0.0037 0.0003 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.66283586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.20491277
PAW double counting = 1460249.55649405 -1459698.56614334
entropy T*S EENTRO = 0.02060144
eigenvalues EBANDS = -690.53568884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.05070546 eV
energy without entropy = 295.03010402 energy(sigma->0) = 295.04383831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7664894E+00 (-0.6212948E-01)
number of electron 136.0000012 magnetization -0.5248213
augmentation part -7.8242969 magnetization -0.4086956
Broyden mixing:
rms(total) = 0.60161E+01 rms(broyden)= 0.60161E+01
rms(prec ) = 0.60493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5269
1.6344 1.5217 1.5217 1.3867 1.0652 1.0652 0.6435 0.6435 0.6645 0.6645
0.7284 0.7284 0.7742 0.7446 0.6236 0.6236 0.4787 0.4787 0.6209 0.6209
0.3019 0.3019 0.5563 0.5243 0.5243 0.4248 0.3491 0.3491 0.3051 0.3051
0.1333 0.1333 0.1096 0.0155 0.0155 0.0117 0.0035 0.0041 0.0005 0.0001
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.29190640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.79008284
PAW double counting = 1461859.51177524 -1461308.52579898
entropy T*S EENTRO = 0.01171160
eigenvalues EBANDS = -690.54169448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.81719489 eV
energy without entropy = 295.80548330 energy(sigma->0) = 295.81329103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3374944E+00 (-0.7804390E-02)
number of electron 136.0000033 magnetization -0.5170094
augmentation part -7.8263556 magnetization -0.3926099
Broyden mixing:
rms(total) = 0.61460E+01 rms(broyden)= 0.61460E+01
rms(prec ) = 0.61785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
1.6912 1.5132 1.5132 1.2877 1.1016 1.1016 0.7371 0.7371 0.7339 0.7339
0.7272 0.7272 0.7742 0.7327 0.3634 0.3634 0.1106 0.6061 0.6061 0.5120
0.5120 0.5110 0.5110 0.5830 0.4077 0.4077 0.4637 0.4637 0.4089 0.3044
0.3044 0.1149 0.1149 0.1173 0.0200 0.0200 0.0191 0.0072 0.0023 0.0005
0.0001 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2970.05634154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.62194995
PAW double counting = 1466619.40404842 -1466068.44028647
entropy T*S EENTRO = 0.01025636
eigenvalues EBANDS = -690.58422831
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.15468928 eV
energy without entropy = 296.14443293 energy(sigma->0) = 296.15127050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2903016E+03 (-0.2132965E+03)
number of electron 138.7283513 magnetization -0.5134272
augmentation part -9.1713600 magnetization 1.9293753
Broyden mixing:
rms(total) = 0.22670E+03 rms(broyden)= 0.22670E+03
rms(prec ) = 0.22672E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
1.6923 1.5127 1.5127 1.2913 1.1003 1.1003 0.7374 0.7374 0.7324 0.7324
0.7275 0.7275 0.7743 0.7341 0.3630 0.3630 0.1096 0.6058 0.6058 0.5164
0.5164 0.5092 0.5092 0.5834 0.4070 0.4070 0.4642 0.4642 0.4083 0.3046
0.3046 0.1153 0.1153 0.1171 0.0202 0.0202 0.0194 0.0076 0.0023 0.0016
0.0007 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.60686684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.11415786
PAW double counting = 1445037.63402994 -1444517.07190966
entropy T*S EENTRO = 0.01533832
eigenvalues EBANDS = -948.44650520
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.85311947 eV
energy without entropy = 5.83778115 energy(sigma->0) = 5.84800669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) : 0.2309970E+03 (-0.5179255E+01)
number of electron 137.9329840 magnetization -0.3533083
augmentation part -8.8810247 magnetization 2.6940467
Broyden mixing:
rms(total) = 0.15568E+03 rms(broyden)= 0.15568E+03
rms(prec ) = 0.15569E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5011
1.6926 1.5135 1.5135 1.3871 1.0091 1.0091 0.7509 0.7509 0.7421 0.7421
0.7584 0.7584 0.7544 0.7544 0.3692 0.3692 0.1096 0.6093 0.6093 0.5147
0.5147 0.6039 0.5085 0.5085 0.3971 0.3971 0.4719 0.4719 0.4098 0.3127
0.3127 0.1254 0.1254 0.0924 0.0207 0.0207 0.0126 0.0171 0.0025 0.0025
0.0016 0.0010 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.54333692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.79093436
PAW double counting = 1445750.91565818 -1445215.47616801
entropy T*S EENTRO = 0.00765257
eigenvalues EBANDS = -738.70593542
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.85012681 eV
energy without entropy = 236.84247423 energy(sigma->0) = 236.84757595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.5348289E+02 (-0.9277051E+02)
number of electron 136.9281571 magnetization -0.3202602
augmentation part -7.8404996 magnetization -0.3795717
Broyden mixing:
rms(total) = 0.63185E+01 rms(broyden)= 0.63164E+01
rms(prec ) = 0.63413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
1.4952 1.3698 1.3698 1.2143 0.8036 0.8036 0.2347 0.8594 0.8594 0.7976
0.7976 0.6770 0.6770 0.8019 0.7489 0.3730 0.3730 0.5465 0.5465 0.5636
0.5636 0.4917 0.4917 0.5075 0.4599 0.3579 0.3579 0.2387 0.2387 0.0633
0.0633 0.0281 0.0281 0.0366 0.0017 0.0017 0.0017 0.0005 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.62236384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.50598553
PAW double counting = 1452904.50821858 -1452352.74506724
entropy T*S EENTRO = 0.00047726
eigenvalues EBANDS = -697.74544901
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.33302100 eV
energy without entropy = 290.33254374 energy(sigma->0) = 290.33286191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2244462E+02 (-0.5269645E+01)
number of electron 138.8971377 magnetization -0.8459841
augmentation part -8.0479997 magnetization 3.9148589
Broyden mixing:
rms(total) = 0.11192E+02 rms(broyden)= 0.11192E+02
rms(prec ) = 0.11202E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5031
1.3674 1.3674 1.4842 1.2381 0.8605 0.8605 0.9587 0.9587 0.3947 0.3947
0.6540 0.6540 0.7200 0.7200 0.7837 0.7358 0.5089 0.5089 0.5988 0.5988
0.5102 0.5102 0.2884 0.2884 0.4918 0.4918 0.4202 0.3733 0.2707 0.2707
0.1183 0.1183 0.0505 0.0256 0.0256 0.0016 0.0018 0.0005 0.0003 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2987.74436714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.06907285
PAW double counting = 1348784.29386449 -1348232.00896801
entropy T*S EENTRO = 0.01427639
eigenvalues EBANDS = -695.04052749
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 267.88839615 eV
energy without entropy = 267.87411977 energy(sigma->0) = 267.88363736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1191340E+01 ( 0.1522927E+01)
number of electron 138.5640374 magnetization -0.9413958
augmentation part -7.9115514 magnetization 2.9207950
Broyden mixing:
rms(total) = 0.10471E+02 rms(broyden)= 0.10471E+02
rms(prec ) = 0.10491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
1.4744 1.4744 1.4990 1.2461 0.8758 0.8758 0.8609 0.8609 0.4533 0.4533
0.8722 0.7392 0.7392 0.6552 0.6552 0.7855 0.4758 0.4758 0.5327 0.5327
0.6056 0.5984 0.5099 0.5099 0.4744 0.4020 0.3178 0.3178 0.0792 0.0792
0.2419 0.2419 0.1185 0.1185 0.0276 0.0104 0.0016 0.0024 0.0009 0.0005
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.46643772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.91133134
PAW double counting = 1370791.83253203 -1370239.67864929
entropy T*S EENTRO = 0.02522933
eigenvalues EBANDS = -702.16479775
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.07973604 eV
energy without entropy = 269.05450671 energy(sigma->0) = 269.07132626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1278018E+02 ( 0.4794565E+01)
number of electron 138.2633245 magnetization -1.0514632
augmentation part -7.8327652 magnetization 2.7830503
Broyden mixing:
rms(total) = 0.83414E+01 rms(broyden)= 0.83414E+01
rms(prec ) = 0.83667E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5130
1.5317 1.5317 1.4732 1.2562 1.0049 1.0049 0.6732 0.6732 0.8919 0.8219
0.8219 0.7890 0.4284 0.4284 0.6358 0.6358 0.5133 0.5133 0.6409 0.6409
0.6295 0.6295 0.5575 0.4946 0.4946 0.1244 0.1244 0.4288 0.3363 0.3363
0.3070 0.2430 0.1729 0.1101 0.1101 0.0219 0.0219 0.0016 0.0018 0.0006
0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2980.42257350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.65271469
PAW double counting = 1384525.78928736 -1383973.79624410
entropy T*S EENTRO = 0.01578850
eigenvalues EBANDS = -691.51681884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.85991551 eV
energy without entropy = 281.84412700 energy(sigma->0) = 281.85465267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.3965704E+01 ( 0.4019116E+01)
number of electron 137.9693832 magnetization -1.1141611
augmentation part -7.8180743 magnetization 2.1269202
Broyden mixing:
rms(total) = 0.83278E+01 rms(broyden)= 0.83278E+01
rms(prec ) = 0.83489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5148
1.6126 1.6126 1.4711 1.2020 1.0307 1.0307 0.6308 0.6308 0.8094 0.8094
0.8629 0.4093 0.4093 0.7449 0.7449 0.7361 0.6386 0.6386 0.6205 0.6205
0.1162 0.1162 0.4401 0.4401 0.5659 0.5659 0.5430 0.4682 0.4682 0.3071
0.3071 0.3396 0.2303 0.2303 0.1341 0.0685 0.0200 0.0200 0.0016 0.0019
0.0013 0.0001 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2980.04126093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56188350
PAW double counting = 1372996.61854754 -1372444.56998108
entropy T*S EENTRO = 0.02270226
eigenvalues EBANDS = -689.08569583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.82561924 eV
energy without entropy = 285.80291698 energy(sigma->0) = 285.81805182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.5080093E+01 ( 0.4124190E+01)
number of electron 137.5595197 magnetization -1.1760712
augmentation part -7.8260682 magnetization 1.4347169
Broyden mixing:
rms(total) = 0.79738E+01 rms(broyden)= 0.79738E+01
rms(prec ) = 0.79942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5419
1.6394 1.4653 1.4653 1.3477 1.0087 1.0087 0.8158 0.8158 0.8244 0.8244
0.4926 0.4926 0.7139 0.7139 0.5429 0.5429 0.7026 0.7026 0.5190 0.5190
0.5929 0.5369 0.5369 0.5230 0.1164 0.1164 0.4482 0.3946 0.3229 0.1994
0.1994 0.2370 0.1711 0.0879 0.0158 0.0158 0.0016 0.0009 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2979.68296144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.75985587
PAW double counting = 1368224.21774357 -1367672.24346245
entropy T*S EENTRO = -0.00185266
eigenvalues EBANDS = -685.06709014
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 290.90571179 eV
energy without entropy = 290.90756445 energy(sigma->0) = 290.90632934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1067296E+01 ( 0.1111199E+01)
number of electron 137.1155081 magnetization -1.1830483
augmentation part -7.8123605 magnetization 0.2018372
Broyden mixing:
rms(total) = 0.82249E+01 rms(broyden)= 0.82249E+01
rms(prec ) = 0.82500E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
1.6303 1.5181 1.5181 1.4255 0.8884 0.8884 0.9620 0.9620 0.9087 0.7979
0.7979 0.4832 0.4832 0.5430 0.5430 0.6568 0.6568 0.6362 0.6362 0.6009
0.6009 0.1089 0.1089 0.5248 0.5248 0.4921 0.4646 0.4095 0.3104 0.3104
0.2511 0.2511 0.1877 0.2194 0.0824 0.0192 0.0192 0.0014 0.0009 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2975.24035078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.27130080
PAW double counting = 1368508.79229160 -1367957.35271203
entropy T*S EENTRO = -0.01038286
eigenvalues EBANDS = -688.38772772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 291.97300818 eV
energy without entropy = 291.98339104 energy(sigma->0) = 291.97646914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2344994E+01 ( 0.3388740E+00)
number of electron 136.9845945 magnetization -1.1734897
augmentation part -7.8037627 magnetization -0.0956292
Broyden mixing:
rms(total) = 0.84062E+01 rms(broyden)= 0.84062E+01
rms(prec ) = 0.84318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5558
1.5592 1.5592 1.6289 1.4251 1.0456 1.0456 0.7747 0.7747 0.9753 0.6912
0.6912 0.7765 0.7765 0.4467 0.4467 0.6723 0.6723 0.6592 0.6592 0.6015
0.6015 0.0572 0.0572 0.2460 0.2460 0.3791 0.3791 0.5197 0.5197 0.4779
0.4779 0.4197 0.3939 0.2513 0.2374 0.0853 0.0853 0.0259 0.0014 0.0005
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2973.89103144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.68459715
PAW double counting = 1362979.48859683 -1362428.00511551
entropy T*S EENTRO = -0.00443793
eigenvalues EBANDS = -688.02860325
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.31800232 eV
energy without entropy = 294.32244026 energy(sigma->0) = 294.31948163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9063746E+01 (-0.2288856E+00)
number of electron 136.8837789 magnetization -1.2963710
augmentation part -7.7981455 magnetization -0.5328451
Broyden mixing:
rms(total) = 0.84240E+01 rms(broyden)= 0.84240E+01
rms(prec ) = 0.84491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5487
1.6351 1.5516 1.5516 1.4203 1.0258 1.0258 1.1033 0.7193 0.7193 0.7429
0.7429 0.8010 0.8010 0.0758 0.0758 0.2688 0.2688 0.4469 0.4469 0.6682
0.6682 0.6339 0.6339 0.3889 0.3889 0.5553 0.5553 0.5209 0.5209 0.4907
0.4907 0.3795 0.3795 0.3304 0.2380 0.1918 0.0897 0.0214 0.0214 0.0017
0.0005 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2974.04654701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.49474327
PAW double counting = 1366801.80276041 -1366240.44691220
entropy T*S EENTRO = 0.00032108
eigenvalues EBANDS = -687.87632138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.38174840 eV
energy without entropy = 303.38142732 energy(sigma->0) = 303.38164137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.9705733E+01 (-0.1613740E+00)
number of electron 136.5930368 magnetization -1.4317409
augmentation part -7.7969773 magnetization -0.8178831
Broyden mixing:
rms(total) = 0.82037E+01 rms(broyden)= 0.82037E+01
rms(prec ) = 0.82296E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5510
1.5721 1.5721 1.6308 1.4518 1.0993 0.9654 0.9654 0.8747 0.8747 0.6681
0.6681 0.7926 0.7926 0.1097 0.1097 0.5502 0.5502 0.2586 0.2586 0.6592
0.6592 0.6277 0.6277 0.3762 0.3762 0.5533 0.5533 0.5360 0.5360 0.4784
0.4784 0.4505 0.3820 0.2784 0.2784 0.2469 0.2643 0.0803 0.0170 0.0170
0.0020 0.0004 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2972.77076405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.89906030
PAW double counting = 1363791.19973176 -1363239.12356043
entropy T*S EENTRO = 0.01130255
eigenvalues EBANDS = -689.18482450
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.67601580 eV
energy without entropy = 293.66471325 energy(sigma->0) = 293.67224829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.8045929E+00 (-0.1047503E+00)
number of electron 136.6875983 magnetization -1.1172183
augmentation part -7.8017529 magnetization 0.1391737
Broyden mixing:
rms(total) = 0.83286E+01 rms(broyden)= 0.83286E+01
rms(prec ) = 0.83532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5577
1.3847 1.3847 1.4066 1.4066 1.1325 0.9292 0.9292 0.5520 0.5520 0.7281
0.7281 0.8068 0.8068 0.8186 0.7285 0.6245 0.6245 0.5127 0.5127 0.6383
0.5815 0.5815 0.4169 0.4169 0.5374 0.5162 0.4454 0.3656 0.3656 0.2943
0.2069 0.2069 0.0567 0.0567 0.0258 0.0258 0.0016 0.0007 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2971.34634320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.13340815
PAW double counting = 1371827.63439599 -1371276.58491253
entropy T*S EENTRO = 0.00693007
eigenvalues EBANDS = -690.14843010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.87142285 eV
energy without entropy = 292.86449278 energy(sigma->0) = 292.86911283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.8180683E+00 (-0.2707923E+00)
number of electron 136.7287507 magnetization -1.1279207
augmentation part -7.8071447 magnetization 0.2054472
Broyden mixing:
rms(total) = 0.82899E+01 rms(broyden)= 0.82899E+01
rms(prec ) = 0.83086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5631
1.4282 1.4282 1.4090 1.4090 1.0055 1.0055 1.1392 0.5592 0.5592 0.6702
0.6702 0.8093 0.8093 0.7891 0.6269 0.6269 0.7256 0.5292 0.5292 0.6381
0.5867 0.5867 0.5513 0.5227 0.5227 0.4154 0.4154 0.4616 0.3551 0.3167
0.3167 0.2330 0.2167 0.0743 0.0743 0.0337 0.0337 0.0019 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2980.25274087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.18077483
PAW double counting = 1356792.70135539 -1356240.52370298
entropy T*S EENTRO = 0.00736797
eigenvalues EBANDS = -680.50520432
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.68949113 eV
energy without entropy = 293.68212316 energy(sigma->0) = 293.68703514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1565557E+01 (-0.6581522E-01)
number of electron 136.3484877 magnetization -1.0241090
augmentation part -7.8268536 magnetization -0.5102590
Broyden mixing:
rms(total) = 0.78874E+01 rms(broyden)= 0.78874E+01
rms(prec ) = 0.79069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5759
1.4690 1.4690 1.3918 1.3918 1.1121 1.1121 1.2339 0.5633 0.5633 0.6385
0.6385 0.7089 0.7089 0.8493 0.7539 0.7539 0.7955 0.6795 0.6325 0.6325
0.4848 0.4848 0.5351 0.5351 0.5446 0.5219 0.5219 0.4081 0.4081 0.3904
0.2859 0.2859 0.2578 0.2074 0.0692 0.0692 0.0397 0.0397 0.0018 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2977.85495469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42699165
PAW double counting = 1364173.26848293 -1363621.12687207
entropy T*S EENTRO = -0.00309710
eigenvalues EBANDS = -683.17582371
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.12393447 eV
energy without entropy = 292.12703158 energy(sigma->0) = 292.12496684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3257601E+01 (-0.2876232E+00)
number of electron 136.4781879 magnetization -0.8815745
augmentation part -7.8435593 magnetization 0.1915206
Broyden mixing:
rms(total) = 0.75911E+01 rms(broyden)= 0.75911E+01
rms(prec ) = 0.76053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5843
1.4989 1.4989 1.5376 1.5376 1.1460 1.1460 1.1787 0.5574 0.5574 0.6391
0.6391 0.7406 0.7406 0.8675 0.7704 0.7704 0.7959 0.4420 0.4420 0.6752
0.6381 0.6381 0.5369 0.5369 0.5268 0.5268 0.5555 0.3728 0.3728 0.4736
0.3999 0.3999 0.2912 0.2460 0.1942 0.0709 0.0709 0.0452 0.0452 0.0018
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2979.56834621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.99465422
PAW double counting = 1388138.58426045 -1387586.70116624
entropy T*S EENTRO = 0.00087420
eigenvalues EBANDS = -680.89782541
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.86633335 eV
energy without entropy = 288.86545915 energy(sigma->0) = 288.86604195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.8062086E+01 (-0.4622440E+01)
number of electron 136.4540246 magnetization -0.8794357
augmentation part -7.8785873 magnetization -0.1958128
Broyden mixing:
rms(total) = 0.75168E+01 rms(broyden)= 0.75168E+01
rms(prec ) = 0.75273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
1.5126 1.5126 1.5428 1.5428 1.0671 1.0671 0.5594 0.5594 1.1610 0.7066
0.7066 0.7421 0.7421 0.8531 0.8531 0.8184 0.7741 0.5554 0.5554 0.6599
0.6327 0.6327 0.5434 0.5434 0.5289 0.5289 0.4139 0.4139 0.5472 0.5245
0.3742 0.3742 0.2142 0.2142 0.3103 0.2878 0.0778 0.0778 0.0210 0.0210
0.0018 0.0009 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2979.93108702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.90679277
PAW double counting = 1415592.48906741 -1415040.03264414
entropy T*S EENTRO = 0.01083859
eigenvalues EBANDS = -687.26832500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.80424783 eV
energy without entropy = 280.79340924 energy(sigma->0) = 280.80063497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.2189390E+04 (-0.2153049E+04)
number of electron 136.5184456 magnetization -0.7316359
augmentation part -7.8065747 magnetization 1.6102005
Broyden mixing:
rms(total) = 0.13455E+02 rms(broyden)= 0.13455E+02
rms(prec ) = 0.13463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5602
1.4382 1.4382 1.3747 1.3747 0.5681 0.5681 0.8698 0.8698 0.7615 0.7615
0.9255 0.6904 0.6904 0.7461 0.7461 0.7525 0.7233 0.5802 0.5802 0.6720
0.5950 0.5950 0.4205 0.4205 0.5022 0.5022 0.5328 0.5267 0.3887 0.3168
0.2149 0.1211 0.0653 0.0345 0.0345 0.0052 0.0016 0.0008 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2979.52179482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.16699238
PAW double counting = 1421787.47530636 -1421235.16544261
entropy T*S EENTRO = 0.02547887
eigenvalues EBANDS = -2876.67563929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1908.58589310 eV
energy without entropy = -1908.61137197 energy(sigma->0) = -1908.59438605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2146435E+04 (-0.9607421E+02)
number of electron 137.1033683 magnetization -0.7462171
augmentation part -8.3197814 magnetization 0.1034771
Broyden mixing:
rms(total) = 0.88185E+01 rms(broyden)= 0.88180E+01
rms(prec ) = 0.88467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5481
1.4617 1.4617 1.4288 1.2506 0.5604 0.5604 0.8656 0.8656 0.7766 0.7766
0.8918 0.6934 0.6934 0.8277 0.7498 0.7498 0.7218 0.5649 0.5649 0.6627
0.5896 0.5896 0.4292 0.4292 0.5176 0.5176 0.5205 0.5327 0.3625 0.2842
0.1827 0.2119 0.0919 0.0274 0.0274 0.0158 0.0076 0.0047 0.0004 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.98060470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.31351312
PAW double counting = 1428737.85061360 -1428187.79583491
entropy T*S EENTRO = 0.01176606
eigenvalues EBANDS = -724.36683329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 237.84878442 eV
energy without entropy = 237.83701835 energy(sigma->0) = 237.84486239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.5032421E+03 (-0.5140549E+03)
number of electron 137.9053797 magnetization -0.7186891
augmentation part -8.3574126 magnetization 3.1810115
Broyden mixing:
rms(total) = 0.16670E+02 rms(broyden)= 0.16670E+02
rms(prec ) = 0.16699E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
1.4741 1.4741 1.4225 1.2464 0.5652 0.5652 0.8715 0.8715 0.7745 0.7745
0.9034 0.6873 0.6873 0.8247 0.7550 0.7550 0.7111 0.5562 0.5562 0.6765
0.5896 0.5896 0.5265 0.5265 0.5258 0.5216 0.4281 0.4281 0.3686 0.2907
0.2126 0.1466 0.1141 0.1141 0.0356 0.0247 0.0096 0.0096 0.0047 0.0001
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.24097694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.36440254
PAW double counting = 1420118.23365501 -1419568.40969520
entropy T*S EENTRO = 0.01185874
eigenvalues EBANDS = -1228.06694309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.39331324 eV
energy without entropy = -265.40517199 energy(sigma->0) = -265.39726616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.5473141E+03 (-0.6370612E+02)
number of electron 138.5474730 magnetization -0.7952302
augmentation part -8.0829707 magnetization 0.7654161
Broyden mixing:
rms(total) = 0.70047E+01 rms(broyden)= 0.70046E+01
rms(prec ) = 0.70128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
1.4607 1.4607 1.4681 1.2501 0.5771 0.5771 0.8652 0.8652 0.7086 0.7086
0.8771 0.7071 0.7071 0.8183 0.7589 0.7589 0.5943 0.5943 0.6902 0.6902
0.5773 0.5773 0.5437 0.5437 0.4361 0.4361 0.5277 0.5028 0.3959 0.3147
0.0509 0.0509 0.1828 0.1828 0.0741 0.0741 0.2090 0.0139 0.0055 0.0010
0.0009 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2981.89814171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.01719760
PAW double counting = 1422861.87354509 -1422309.39067236
entropy T*S EENTRO = -0.00108105
eigenvalues EBANDS = -685.08884618
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 281.92079697 eV
energy without entropy = 281.92187802 energy(sigma->0) = 281.92115732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.3094915E+03 (-0.5643436E+02)
number of electron 138.4603476 magnetization -0.7788771
augmentation part -8.1903687 magnetization 3.8271973
Broyden mixing:
rms(total) = 0.11539E+02 rms(broyden)= 0.11539E+02
rms(prec ) = 0.11548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5212
1.4689 1.4689 1.4621 1.2512 0.5772 0.5772 0.8462 0.8462 0.7138 0.7138
0.7080 0.7080 0.8318 0.8318 0.7784 0.7784 0.5822 0.5822 0.7051 0.6730
0.5610 0.5610 0.5650 0.5650 0.4394 0.4394 0.5344 0.5012 0.3940 0.3147
0.2261 0.2261 0.1504 0.0869 0.0869 0.0509 0.0490 0.0490 0.0179 0.0076
0.0001 0.0002 0.0002 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.84582944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.99126319
PAW double counting = 1416782.95524213 -1416230.41331836
entropy T*S EENTRO = 0.01307061
eigenvalues EBANDS = -994.73177231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.57067978 eV
energy without entropy = -27.58375040 energy(sigma->0) = -27.57503665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.6554269E+03 (-0.1010710E+04)
number of electron 138.1351486 magnetization -0.7060786
augmentation part -8.1158693 magnetization 3.0969884
Broyden mixing:
rms(total) = 0.21993E+02 rms(broyden)= 0.21993E+02
rms(prec ) = 0.21997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4909
1.3972 1.3972 1.2910 1.2910 0.9328 0.9328 0.6898 0.6898 0.4673 0.4673
0.7291 0.7291 0.6105 0.6105 0.6692 0.6692 0.6353 0.6353 0.5683 0.5683
0.4167 0.4167 0.5273 0.4290 0.3788 0.3788 0.2625 0.2625 0.2401 0.0923
0.0923 0.0498 0.0406 0.0178 0.0178 0.0127 0.0127 0.0059 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.42488479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.44448707
PAW double counting = 1420504.42945450 -1419943.46417993
entropy T*S EENTRO = 0.01444751
eigenvalues EBANDS = -1658.55110690
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -682.99756590 eV
energy without entropy = -683.01201341 energy(sigma->0) = -683.00238174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) : 0.7069534E+03 (-0.1075668E+03)
number of electron 138.4504878 magnetization -0.7157458
augmentation part -8.0669447 magnetization 3.9724598
Broyden mixing:
rms(total) = 0.12716E+02 rms(broyden)= 0.12716E+02
rms(prec ) = 0.12722E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4849
1.4281 1.4281 1.2717 1.2717 0.9233 0.9233 0.7018 0.7018 0.4688 0.4688
0.7295 0.7295 0.6093 0.6093 0.6665 0.6665 0.6693 0.6693 0.5478 0.5478
0.5359 0.4257 0.4257 0.4291 0.3737 0.3737 0.2899 0.2899 0.2081 0.1371
0.1371 0.0570 0.0570 0.0508 0.0290 0.0125 0.0070 0.0070 0.0013 0.0000
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2981.52302573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.76702113
PAW double counting = 1458631.67143832 -1458079.23904093
entropy T*S EENTRO = 0.01437208
eigenvalues EBANDS = -943.64406393
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.95584944 eV
energy without entropy = 23.94147736 energy(sigma->0) = 23.95105875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.4087295E+03 (-0.6938456E+03)
number of electron 139.4850392 magnetization -0.7220008
augmentation part -7.9603704 magnetization 2.8353992
Broyden mixing:
rms(total) = 0.12849E+02 rms(broyden)= 0.12849E+02
rms(prec ) = 0.12856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4805
1.4505 1.4505 1.2312 1.2312 0.9208 0.9208 0.4810 0.4810 0.6742 0.6742
0.7351 0.7351 0.6373 0.6373 0.6777 0.6777 0.6662 0.6662 0.5500 0.5500
0.4334 0.4334 0.5275 0.4353 0.4047 0.4047 0.2683 0.2683 0.2340 0.2047
0.1409 0.1409 0.0585 0.0519 0.0519 0.0448 0.0104 0.0104 0.0031 0.0031
0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2981.57563287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.24477371
PAW double counting = 1471856.12012207 -1471303.78166294
entropy T*S EENTRO = 0.02868848
eigenvalues EBANDS = -1351.76354797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.77361616 eV
energy without entropy = -384.80230464 energy(sigma->0) = -384.78317899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3163299E+03 (-0.9746564E+03)
number of electron 138.5800539 magnetization -0.7237207
augmentation part -7.8926127 magnetization 2.1918855
Broyden mixing:
rms(total) = 0.10712E+02 rms(broyden)= 0.10712E+02
rms(prec ) = 0.10719E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4708
1.4549 1.4549 1.2288 1.2288 0.9224 0.9224 0.4703 0.4703 0.6849 0.6849
0.7356 0.7356 0.6418 0.6418 0.6745 0.6745 0.6713 0.6713 0.5449 0.5449
0.5272 0.4244 0.4244 0.4341 0.4149 0.4149 0.1505 0.1505 0.2844 0.2844
0.2191 0.2191 0.0527 0.0527 0.0445 0.0475 0.0131 0.0131 0.0064 0.0064
0.0012 0.0001 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2983.13699493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.44190722
PAW double counting = 1472644.87135095 -1472092.74922716
entropy T*S EENTRO = 0.00609448
eigenvalues EBANDS = -1668.09605578
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -701.10354889 eV
energy without entropy = -701.10964337 energy(sigma->0) = -701.10558038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.9403978E+03 (-0.6488694E+02)
number of electron 138.2456574 magnetization -0.7102116
augmentation part -7.8779709 magnetization 2.8911282
Broyden mixing:
rms(total) = 0.89602E+01 rms(broyden)= 0.89602E+01
rms(prec ) = 0.89684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4639
1.4538 1.4538 1.2308 1.2308 0.9175 0.9175 0.7151 0.7151 0.4692 0.4692
0.7396 0.7396 0.6297 0.6297 0.6725 0.6725 0.6747 0.6747 0.5467 0.5467
0.5341 0.4245 0.4245 0.4325 0.4197 0.4197 0.1646 0.1646 0.2819 0.2819
0.2321 0.2084 0.1015 0.0450 0.0531 0.0531 0.0369 0.0128 0.0077 0.0077
0.0021 0.0021 0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2983.30733060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.85063029
PAW double counting = 1471317.65824294 -1470765.48403102
entropy T*S EENTRO = 0.00907584
eigenvalues EBANDS = -726.17423887
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.29427877 eV
energy without entropy = 239.28520293 energy(sigma->0) = 239.29125349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.8695134E+02 (-0.5147397E+02)
number of electron 138.1889898 magnetization -0.5825008
augmentation part -7.9801349 magnetization 4.6131918
Broyden mixing:
rms(total) = 0.13769E+02 rms(broyden)= 0.13769E+02
rms(prec ) = 0.13775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
1.6491 1.2076 1.2076 0.9013 0.9013 0.9970 0.9970 0.6423 0.6423 0.4515
0.4515 0.6868 0.6868 0.6057 0.6057 0.6218 0.5602 0.4185 0.4185 0.4389
0.4389 0.4753 0.3239 0.2177 0.2177 0.1692 0.1692 0.2171 0.1566 0.0444
0.0444 0.0421 0.0421 0.0417 0.0086 0.0121 0.0121 0.0023 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2983.87660512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.31523640
PAW double counting = 1475582.67244167 -1475030.37393844
entropy T*S EENTRO = 0.01042127
eigenvalues EBANDS = -812.21733013
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.34294362 eV
energy without entropy = 152.33252234 energy(sigma->0) = 152.33946986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.9945364E+02 (-0.5362680E+02)
number of electron 138.5905433 magnetization -0.4824779
augmentation part -7.9036854 magnetization 3.3504646
Broyden mixing:
rms(total) = 0.80230E+01 rms(broyden)= 0.80230E+01
rms(prec ) = 0.80304E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4389
1.6207 1.2159 1.2159 1.0005 1.0005 0.8952 0.8952 0.6467 0.6467 0.4492
0.4492 0.6792 0.6792 0.5814 0.5814 0.6197 0.5533 0.5533 0.4141 0.4141
0.4561 0.4561 0.2314 0.2314 0.3257 0.2816 0.2816 0.1830 0.1246 0.0588
0.0588 0.0377 0.0377 0.0434 0.0229 0.0229 0.0082 0.0097 0.0097 0.0001
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2984.40563165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.54424427
PAW double counting = 1502726.91171442 -1502174.57190322
entropy T*S EENTRO = 0.00015090
eigenvalues EBANDS = -712.03669001
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 251.79658694 eV
energy without entropy = 251.79643604 energy(sigma->0) = 251.79653664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.3472831E+03 (-0.1822879E+03)
number of electron 138.3907549 magnetization -0.4902339
augmentation part -8.0690570 magnetization 6.0444332
Broyden mixing:
rms(total) = 0.15521E+02 rms(broyden)= 0.15521E+02
rms(prec ) = 0.15530E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4339
1.6147 1.2368 1.2368 0.9877 0.9877 0.8948 0.8948 0.6467 0.6467 0.4454
0.4454 0.6786 0.6786 0.5801 0.5801 0.6133 0.5562 0.5562 0.4687 0.4687
0.4088 0.4088 0.2641 0.2641 0.3430 0.2785 0.2785 0.1849 0.1264 0.0961
0.0961 0.0500 0.0500 0.0450 0.0450 0.0407 0.0056 0.0057 0.0057 0.0065
0.0001 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2986.91193266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.81034977
PAW double counting = 1513901.81418792 -1513349.55933623
entropy T*S EENTRO = -0.00945223
eigenvalues EBANDS = -1058.45278485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.48647704 eV
energy without entropy = -95.47702482 energy(sigma->0) = -95.48332630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7957450E+02 (-0.3394639E+03)
number of electron 138.2623201 magnetization -0.4871079
augmentation part -8.0346250 magnetization 4.1777911
Broyden mixing:
rms(total) = 0.22986E+02 rms(broyden)= 0.22986E+02
rms(prec ) = 0.22989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4250
1.4225 1.4225 1.2339 1.0241 1.0241 0.8929 0.8929 0.4394 0.4394 0.5464
0.5464 0.6518 0.6518 0.6131 0.6131 0.6138 0.5538 0.5538 0.4867 0.4867
0.4542 0.4542 0.2573 0.2573 0.3448 0.2920 0.2920 0.1885 0.1363 0.1018
0.1018 0.0535 0.0535 0.0459 0.0459 0.0458 0.0090 0.0090 0.0104 0.0104
0.0020 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2986.91951504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.10451962
PAW double counting = 1512347.29689667 -1511795.03763147
entropy T*S EENTRO = 0.00675494
eigenvalues EBANDS = -978.59715124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.91197500 eV
energy without entropy = -15.91872993 energy(sigma->0) = -15.91422664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.7400998E+04 (-0.3730295E+03)
number of electron 138.0104651 magnetization -0.5827616
augmentation part -8.1608168 magnetization 4.9305374
Broyden mixing:
rms(total) = 0.24193E+02 rms(broyden)= 0.24193E+02
rms(prec ) = 0.24200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
1.4170 1.4170 1.2271 1.0265 1.0265 0.8971 0.8971 0.4356 0.4356 0.5488
0.5488 0.6225 0.6225 0.6519 0.6519 0.5061 0.5061 0.6234 0.5448 0.5448
0.4408 0.4408 0.3455 0.2914 0.2914 0.2419 0.2419 0.1752 0.1398 0.1019
0.1019 0.0511 0.0511 0.0524 0.0524 0.0438 0.0137 0.0137 0.0105 0.0105
0.0051 0.0049 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2986.97141214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.28240087
PAW double counting = 1512314.30562152 -1511762.04431611
entropy T*S EENTRO = -0.00400695
eigenvalues EBANDS = -8379.35631150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7416.90963528 eV
energy without entropy = -7416.90562833 energy(sigma->0) = -7416.90829963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.8219351E+04 (-0.1242888E+05)
number of electron 139.2593847 magnetization -0.5090790
augmentation part -8.9414796 magnetization 12.2667413
Broyden mixing:
rms(total) = 0.72101E+02 rms(broyden)= 0.72101E+02
rms(prec ) = 0.72174E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
1.6094 1.0579 0.8826 0.8826 0.8346 0.8346 0.3923 0.3923 0.6163 0.6163
0.3900 0.3900 0.5795 0.5795 0.5894 0.5329 0.5329 0.4103 0.4103 0.3998
0.2592 0.2592 0.1693 0.1332 0.1332 0.0724 0.1010 0.0676 0.0676 0.0630
0.0321 0.0321 0.0245 0.0092 0.0109 0.0109 0.0022 0.0022 0.0010 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2988.23061781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.29443878
PAW double counting = 1506511.31039031 -1505973.02358389
entropy T*S EENTRO = -0.03566326
eigenvalues EBANDS = -16583.42971003
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15636.26043270 eV
energy without entropy = -15636.22476943 energy(sigma->0) = -15636.24854494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.5902422E+04 (-0.1041919E+05)
number of electron 139.1298645 magnetization -0.3525328
augmentation part -8.0601977 magnetization -3.5860468
Broyden mixing:
rms(total) = 0.34891E+02 rms(broyden)= 0.34891E+02
rms(prec ) = 0.34896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3542
1.6151 1.0504 0.9470 0.9470 0.8101 0.8101 0.4144 0.4144 0.6620 0.6620
0.3677 0.3677 0.6190 0.5657 0.5657 0.5123 0.5123 0.4041 0.4041 0.4039
0.2648 0.2648 0.1688 0.1287 0.1287 0.1172 0.0703 0.0600 0.0600 0.0576
0.0328 0.0328 0.0238 0.0102 0.0136 0.0136 0.0112 0.0037 0.0037 0.0001
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2993.33289548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.52293641
PAW double counting = 1478458.08350852 -1477905.72749876
entropy T*S EENTRO = 0.00386155
eigenvalues EBANDS = -10690.78607421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9733.83884400 eV
energy without entropy = -9733.84270556 energy(sigma->0) = -9733.84013119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9635980E+04 (-0.2675170E+03)
number of electron 138.6513244 magnetization -0.3309828
augmentation part -8.2258120 magnetization 1.5147965
Broyden mixing:
rms(total) = 0.19613E+02 rms(broyden)= 0.19612E+02
rms(prec ) = 0.19621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3485
1.6099 1.0504 0.9477 0.9477 0.7980 0.7980 0.4182 0.4182 0.6683 0.6683
0.3769 0.3769 0.5952 0.5754 0.5754 0.5134 0.5134 0.4083 0.4083 0.4014
0.2639 0.2639 0.1375 0.1375 0.1566 0.1039 0.1221 0.0748 0.0748 0.0395
0.0395 0.0456 0.0279 0.0196 0.0196 0.0125 0.0125 0.0061 0.0061 0.0029
0.0000 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.83849871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.24804903
PAW double counting = 1487010.25044480 -1486457.91510863
entropy T*S EENTRO = 0.01843381
eigenvalues EBANDS = -1055.56962526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.85921224 eV
energy without entropy = -97.87764605 energy(sigma->0) = -97.86535684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7360017E+03 (-0.1111459E+04)
number of electron 138.2027190 magnetization -0.3287998
augmentation part -8.2180439 magnetization 3.1999552
Broyden mixing:
rms(total) = 0.23143E+02 rms(broyden)= 0.23143E+02
rms(prec ) = 0.23152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
1.6100 1.0437 0.9598 0.9598 0.7894 0.7894 0.4211 0.4211 0.6693 0.6693
0.3832 0.3832 0.5993 0.5689 0.5689 0.5172 0.5172 0.4145 0.4145 0.4003
0.2616 0.2616 0.1437 0.1437 0.1607 0.1088 0.1164 0.0781 0.0781 0.0610
0.0432 0.0432 0.0333 0.0333 0.0194 0.0194 0.0168 0.0100 0.0090 0.0013
0.0008 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2992.01358277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.40614830
PAW double counting = 1481521.98256583 -1480969.65482588
entropy T*S EENTRO = 0.02621853
eigenvalues EBANDS = -1792.23828394
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -833.86086576 eV
energy without entropy = -833.88708429 energy(sigma->0) = -833.86960527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3143097E+04 (-0.4287260E+03)
number of electron 138.0561902 magnetization -0.3271834
augmentation part -8.3391084 magnetization 4.0315403
Broyden mixing:
rms(total) = 0.31780E+02 rms(broyden)= 0.31780E+02
rms(prec ) = 0.31788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3381
1.6120 1.0157 0.9561 0.9561 0.7917 0.7917 0.4285 0.4285 0.6747 0.6747
0.3853 0.3853 0.5995 0.5580 0.5580 0.5349 0.5349 0.4182 0.4182 0.4045
0.2628 0.2628 0.1357 0.1444 0.1444 0.1599 0.1131 0.0801 0.0801 0.0515
0.0515 0.0545 0.0379 0.0379 0.0336 0.0409 0.0197 0.0131 0.0082 0.0082
0.0052 0.0052 0.0000 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2991.86841744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.92651533
PAW double counting = 1480910.36037642 -1480358.06195601
entropy T*S EENTRO = 0.01817162
eigenvalues EBANDS = -4934.92295144
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3976.95810142 eV
energy without entropy = -3976.97627304 energy(sigma->0) = -3976.96415863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.4629308E+05 (-0.5028403E+05)
number of electron 138.6252541 magnetization -0.6892222
augmentation part -8.3455777 magnetization 4.7757686
Broyden mixing:
rms(total) = 0.41928E+02 rms(broyden)= 0.41928E+02
rms(prec ) = 0.41934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
1.1089 1.1089 1.1347 0.7295 0.7295 0.6092 0.6092 0.4028 0.4028 0.5915
0.5389 0.4482 0.4108 0.4108 0.3468 0.2528 0.2039 0.2039 0.2047 0.1648
0.1648 0.1195 0.0746 0.0851 0.0851 0.0611 0.0611 0.0514 0.0514 0.0366
0.0366 0.0337 0.0337 0.0072 0.0088 0.0088 0.0074 0.0013 0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2991.84296157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.93583952
PAW double counting = 1479321.09236609 -1478768.82016184
entropy T*S EENTRO = 0.01771445
eigenvalues EBANDS = -51227.98983318
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50270.03552479 eV
energy without entropy = -50270.05323924 energy(sigma->0) = -50270.04142960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.4225305E+05 (-0.7122872E+03)
number of electron 137.8899870 magnetization -0.6857411
augmentation part -8.3032667 magnetization 4.1721538
Broyden mixing:
rms(total) = 0.44345E+02 rms(broyden)= 0.44345E+02
rms(prec ) = 0.44350E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2869
1.0976 1.0976 1.1338 0.7404 0.7404 0.6103 0.6103 0.4038 0.4038 0.5889
0.5437 0.4199 0.4199 0.4264 0.3675 0.2611 0.2348 0.2348 0.1868 0.1868
0.1926 0.1253 0.1253 0.0804 0.0454 0.0595 0.0595 0.0372 0.0372 0.0646
0.0646 0.0482 0.0482 0.0197 0.0197 0.0044 0.0069 0.0069 0.0067 0.0012
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2989.38572747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.74374080
PAW double counting = 1491972.04167649 -1491419.91071895
entropy T*S EENTRO = 0.02094212
eigenvalues EBANDS = -8976.44664401
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8016.98102184 eV
energy without entropy = -8017.00196396 energy(sigma->0) = -8016.98800255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1423938E+05 (-0.8719731E+04)
number of electron 137.6174510 magnetization -0.6675464
augmentation part -8.3638721 magnetization 4.7189676
Broyden mixing:
rms(total) = 0.57187E+02 rms(broyden)= 0.57187E+02
rms(prec ) = 0.57194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.1421 1.0891 1.0891 0.7376 0.7376 0.6065 0.6065 0.4109 0.4109 0.5956
0.5583 0.4203 0.4203 0.4271 0.3704 0.2603 0.2278 0.2278 0.1958 0.1958
0.1921 0.1412 0.1412 0.0965 0.0628 0.0628 0.0700 0.0700 0.0395 0.0468
0.0468 0.0303 0.0303 0.0273 0.0273 0.0201 0.0112 0.0112 0.0043 0.0014
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2987.93514427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.99287745
PAW double counting = 1491988.66020187 -1491437.13063898
entropy T*S EENTRO = -0.00398459
eigenvalues EBANDS = -23215.40339381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22256.36264646 eV
energy without entropy = -22256.35866186 energy(sigma->0) = -22256.36131826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1599183E+06 (-0.1397843E+06)
number of electron 137.3455883 magnetization -0.6782297
augmentation part -8.5631702 magnetization 6.2690031
Broyden mixing:
rms(total) = 0.15189E+03 rms(broyden)= 0.15189E+03
rms(prec ) = 0.15190E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2773
1.1115 1.1115 1.1407 0.7392 0.7392 0.6064 0.6064 0.4042 0.4042 0.5923
0.5582 0.4388 0.4231 0.4231 0.3486 0.2819 0.2024 0.2024 0.2102 0.2102
0.1974 0.1368 0.1368 0.0957 0.0568 0.0673 0.0673 0.0726 0.0726 0.0499
0.0342 0.0342 0.0384 0.0202 0.0206 0.0206 0.0131 0.0067 0.0124 0.0114
0.0024 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2988.95864069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.84846681
PAW double counting = 1495471.68161906 -1494919.43371507
entropy T*S EENTRO = -0.02212535
eigenvalues EBANDS = -183133.49673386
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182174.63487195 eV
energy without entropy = -182174.61274660 energy(sigma->0) = -182174.62749683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) :-0.1616566E+06 (-0.2389068E+06)
number of electron 137.9570917 magnetization -0.6740739
augmentation part -8.6812291 magnetization 3.6841414
Broyden mixing:
rms(total) = 0.19528E+03 rms(broyden)= 0.19528E+03
rms(prec ) = 0.19528E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2714
1.1095 1.1095 1.1406 0.7391 0.7391 0.6083 0.6083 0.4057 0.4057 0.5937
0.5586 0.4385 0.4264 0.4264 0.3471 0.2825 0.2097 0.2097 0.2038 0.2038
0.1981 0.1391 0.1391 0.0946 0.0573 0.0668 0.0668 0.0703 0.0622 0.0622
0.0351 0.0351 0.0321 0.0230 0.0230 0.0203 0.0169 0.0103 0.0103 0.0084
0.0025 0.0025 0.0013 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2988.75804957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.19755643
PAW double counting = 1495373.62124341 -1494821.38126836
entropy T*S EENTRO = 0.04385806
eigenvalues EBANDS = -344789.99767440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -343831.22625651 eV
energy without entropy = -343831.27011457 energy(sigma->0) = -343831.24087586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5484145E+06 (-0.7239037E+06)
number of electron 137.2644862 magnetization -1.1253129
augmentation part -8.6331603 magnetization 3.9115941
Broyden mixing:
rms(total) = 0.19137E+03 rms(broyden)= 0.19137E+03
rms(prec ) = 0.19137E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2467
1.1049 0.8865 0.8865 0.6751 0.6751 0.5896 0.5896 0.4335 0.4335 0.4334
0.4334 0.4234 0.3124 0.2132 0.2132 0.2280 0.1877 0.1877 0.0959 0.1322
0.1322 0.0687 0.0687 0.0658 0.0658 0.0379 0.0471 0.0418 0.0418 0.0315
0.0315 0.0207 0.0181 0.0130 0.0130 0.0111 0.0111 0.0022 0.0022 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2988.28973400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.51618253
PAW double counting = 1497803.12016643 -1497251.09075047
entropy T*S EENTRO = -0.00033901
eigenvalues EBANDS = -893205.39191676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -892245.72556557 eV
energy without entropy = -892245.72522655 energy(sigma->0) = -892245.72545256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5624421E+06 (-0.1234036E+06)
number of electron 137.4936852 magnetization -1.0808686
augmentation part -8.7621817 magnetization 5.3656134
Broyden mixing:
rms(total) = 0.27402E+03 rms(broyden)= 0.27402E+03
rms(prec ) = 0.27403E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2418
1.1026 0.8943 0.8943 0.6801 0.6801 0.5877 0.5877 0.4164 0.4164 0.4328
0.4328 0.3912 0.3912 0.2135 0.2135 0.2375 0.1828 0.1828 0.1071 0.1296
0.1296 0.0718 0.0718 0.0716 0.0716 0.0376 0.0360 0.0360 0.0392 0.0392
0.0325 0.0182 0.0182 0.0181 0.0181 0.0089 0.0089 0.0081 0.0025 0.0025
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2980.98604021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.24627007
PAW double counting = 1468840.69170232 -1468288.26586473
entropy T*S EENTRO = -0.00763424
eigenvalues EBANDS = -330769.25801593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -329803.62893209 eV
energy without entropy = -329803.62129785 energy(sigma->0) = -329803.62638734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7014250E+05 (-0.2349182E+06)
number of electron 136.8407896 magnetization -1.1895345
augmentation part -8.4368006 magnetization 5.2894796
Broyden mixing:
rms(total) = 0.19577E+03 rms(broyden)= 0.19577E+03
rms(prec ) = 0.19577E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2369
1.0922 0.8842 0.8842 0.6851 0.6851 0.5980 0.5980 0.4624 0.4624 0.3971
0.3971 0.3640 0.3640 0.2154 0.2154 0.2447 0.1886 0.1886 0.1314 0.1314
0.1031 0.0718 0.0718 0.0728 0.0728 0.0427 0.0428 0.0428 0.0395 0.0319
0.0319 0.0205 0.0205 0.0194 0.0197 0.0138 0.0138 0.0081 0.0081 0.0026
0.0026 0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.25210816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.15039976
PAW double counting = 1466919.88084863 -1466367.47507069
entropy T*S EENTRO = -0.01653108
eigenvalues EBANDS = -260625.56134585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259661.13141615 eV
energy without entropy = -259661.11488506 energy(sigma->0) = -259661.12590579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2149747E+06 (-0.3944073E+05)
number of electron 137.2114722 magnetization -1.1417247
augmentation part -8.6149720 magnetization 9.0289533
Broyden mixing:
rms(total) = 0.50538E+03 rms(broyden)= 0.50538E+03
rms(prec ) = 0.50539E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2374
1.0885 0.8848 0.8848 0.6937 0.6937 0.6070 0.6070 0.4980 0.4248 0.4248
0.3658 0.3658 0.3563 0.2559 0.2559 0.2264 0.2264 0.2326 0.1347 0.1347
0.1033 0.0684 0.0842 0.0842 0.0771 0.0564 0.0498 0.0498 0.0414 0.0414
0.0416 0.0194 0.0194 0.0187 0.0187 0.0155 0.0122 0.0122 0.0099 0.0099
0.0087 0.0021 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2981.80571245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.65700933
PAW double counting = 1463971.13147717 -1463436.83980800
entropy T*S EENTRO = -0.01080032
eigenvalues EBANDS = -45631.66954067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44686.40820282 eV
energy without entropy = -44686.39740250 energy(sigma->0) = -44686.40460271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.8173323E+04 (-0.3691249E+05)
number of electron 137.9770700 magnetization 0.2268527
augmentation part -8.3543770 magnetization 4.2896959
Broyden mixing:
rms(total) = 0.25272E+03 rms(broyden)= 0.25272E+03
rms(prec ) = 0.25272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
1.1294 0.8811 0.8811 0.6929 0.6929 0.6063 0.6063 0.4946 0.4076 0.4076
0.3643 0.3643 0.3617 0.2581 0.2581 0.2368 0.2368 0.2396 0.1320 0.1320
0.1053 0.0812 0.0812 0.0636 0.0636 0.0702 0.0551 0.0479 0.0544 0.0398
0.0398 0.0346 0.0346 0.0321 0.0146 0.0146 0.0157 0.0157 0.0120 0.0120
0.0094 0.0034 0.0028 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -2982.09157019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.13134898
PAW double counting = 1487135.82690312 -1486584.24701880
entropy T*S EENTRO = 0.01462745
eigenvalues EBANDS = -37481.89984717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36513.08506379 eV
energy without entropy = -36513.09969124 energy(sigma->0) = -36513.08993961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1816590E+05 (-0.1868365E+05)
number of electron 137.7084917 magnetization 0.1246203
augmentation part -8.8722690 magnetization 4.7624145
Broyden mixing:
rms(total) = 0.21222E+03 rms(broyden)= 0.21222E+03
rms(prec ) = 0.21223E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1846
1.1289 0.7395 0.7395 0.5977 0.5117 0.5117 0.4293 0.4293 0.1987 0.1987
0.2152 0.2152 0.1877 0.1390 0.1390 0.1076 0.0927 0.0927 0.0738 0.0738
0.0634 0.0634 0.0602 0.0403 0.0403 0.0368 0.0429 0.0387 0.0387 0.0290
0.0290 0.0128 0.0114 0.0114 0.0116 0.0107 0.0107 0.0063 0.0063 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = -121.64459692
-Hartree energ DENC = -3006.32060495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.21285070
PAW double counting = 1584611.80127138 -1584059.70383135
entropy T*S EENTRO = 0.01392206
eigenvalues EBANDS = -19302.20757199
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18347.18647477 eV
energy without entropy = -18347.20039684 energy(sigma->0) = -18347.19111546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------