vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 14:54:28
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.931 0.528 0.108- 19 2.31 14 2.39 3 2.42
2 0.849 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.137 0.448 0.195- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.093 0.282 0.333- 18 2.29 2 2.34 7 2.35 8 2.66
5 0.818 0.333 0.026- 23 2.34 14 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.39 11 2.42 9 2.61
7 0.081 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.199 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.59 4 2.66
9 0.831 0.545 0.521- 27 2.36 11 2.36 6 2.61
10 0.771 0.244 0.883- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.36 6 2.42 25 2.43
12 0.013 0.205 0.761- 26 2.34 10 2.40 15 2.52
13 0.902 0.310 0.593- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.956- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.323 0.737- 29 2.33 16 2.38 13 2.40 26 2.50 12 2.52
16 0.098 0.434 0.819- 14 2.33 30 2.34 11 2.36 15 2.38
17 0.424 0.459 0.122- 19 2.30 30 2.33 3 2.35 23 2.47
18 0.363 0.293 0.421- 4 2.29 29 2.33 20 2.35 8 2.59
19 0.690 0.485 0.210- 17 2.30 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.35 18 2.35 24 2.39 2 2.43
21 0.324 0.317 0.009- 26 2.34 7 2.34 30 2.38 23 2.38
22 0.435 0.438 0.521- 24 2.38 8 2.38 29 2.44 27 2.47 25 2.50
23 0.561 0.346 0.141- 5 2.34 20 2.35 21 2.38 17 2.47
24 0.693 0.429 0.400- 19 2.34 22 2.38 20 2.39 6 2.39
25 0.321 0.556 0.553- 35 1.75 11 2.43 22 2.50 27 2.54
26 0.273 0.231 0.864- 21 2.34 12 2.34 28 2.40 15 2.50
27 0.601 0.516 0.656- 35 1.68 32 2.35 9 2.36 22 2.47 25 2.54
28 0.538 0.209 0.751- 10 2.38 26 2.40 31 2.52
29 0.396 0.329 0.624- 18 2.33 15 2.33 31 2.38 22 2.44
30 0.368 0.426 0.920- 32 2.32 17 2.33 16 2.34 21 2.38
31 0.670 0.326 0.727- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.52
32 0.631 0.436 0.815- 30 2.32 14 2.35 27 2.35 31 2.38
33 0.654 0.705 0.622- 34 0.71
34 0.671 0.717 0.561- 33 0.71
35 0.457 0.580 0.676- 27 1.68 25 1.75
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)
0.931304060 0.528111730 0.108037500
0.849308340 0.232559220 0.427746070
0.136900860 0.447590440 0.195025840
0.092695080 0.282015650 0.332590050
0.817628060 0.333061900 0.026338890
0.956537320 0.421150170 0.518018270
0.080998560 0.333138280 0.136691130
0.198629890 0.406767400 0.390269790
0.831368070 0.544659880 0.521228840
0.771146850 0.243686860 0.882664370
0.061204180 0.510599060 0.652891600
0.012792640 0.205115680 0.761016560
0.902125720 0.309762100 0.592522970
0.864166460 0.443990010 0.955639270
0.137275000 0.323205150 0.736881030
0.098079470 0.434481700 0.819055580
0.424349170 0.459204540 0.121659170
0.362503980 0.292848740 0.420908790
0.690322150 0.484520040 0.209515740
0.642768830 0.313142840 0.340868490
0.324101090 0.316504580 0.009315350
0.434900340 0.438259780 0.521216760
0.561034450 0.345936430 0.140883430
0.692727110 0.428785670 0.400386930
0.321232070 0.555840190 0.553437760
0.273334240 0.230849200 0.863717150
0.600613890 0.516347040 0.656368990
0.538009920 0.209045080 0.751343020
0.396420870 0.328756110 0.624259600
0.367970060 0.425602810 0.919574500
0.670173420 0.325839070 0.727341980
0.631310780 0.435757920 0.815184690
0.653956500 0.704790170 0.622209560
0.671013170 0.717067900 0.561379350
0.456557710 0.579678820 0.675703280
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93130406 0.52811173 0.10803750
0.84930834 0.23255922 0.42774607
0.13690086 0.44759044 0.19502584
0.09269508 0.28201565 0.33259005
0.81762806 0.33306190 0.02633889
0.95653732 0.42115017 0.51801827
0.08099856 0.33313828 0.13669113
0.19862989 0.40676740 0.39026979
0.83136807 0.54465988 0.52122884
0.77114685 0.24368686 0.88266437
0.06120418 0.51059906 0.65289160
0.01279264 0.20511568 0.76101656
0.90212572 0.30976210 0.59252297
0.86416646 0.44399001 0.95563927
0.13727500 0.32320515 0.73688103
0.09807947 0.43448170 0.81905558
0.42434917 0.45920454 0.12165917
0.36250398 0.29284874 0.42090879
0.69032215 0.48452004 0.20951574
0.64276883 0.31314284 0.34086849
0.32410109 0.31650458 0.00931535
0.43490034 0.43825978 0.52121676
0.56103445 0.34593643 0.14088343
0.69272711 0.42878567 0.40038693
0.32123207 0.55584019 0.55343776
0.27333424 0.23084920 0.86371715
0.60061389 0.51634704 0.65636899
0.53800992 0.20904508 0.75134302
0.39642087 0.32875611 0.62425960
0.36797006 0.42560281 0.91957450
0.67017342 0.32583907 0.72734198
0.63131078 0.43575792 0.81518469
0.65395650 0.70479017 0.62220956
0.67101317 0.71706790 0.56137935
0.45655771 0.57967882 0.67570328
position of ions in cartesian coordinates (Angst):
7.13667614 10.38431376 1.17083048
6.50833474 4.57283520 4.63559537
1.04908498 8.80101558 2.11354573
0.71033167 5.54530193 3.60436485
6.26556559 6.54902945 0.28544140
7.33004114 8.28111791 5.61389868
0.62070007 6.55053131 1.48135732
1.52212071 7.99830806 4.22945518
6.37085666 10.70970169 5.64869246
5.90937543 4.79163910 9.56566327
0.46901375 10.03996038 7.07555602
0.09803128 4.03321013 8.24733433
6.91307960 6.09088315 6.42132548
6.62219400 8.73021997 10.35651124
1.05195205 6.35521518 7.98577131
0.75159279 8.54325712 8.87631827
3.25183012 9.02938479 1.31845206
2.77790425 5.75831406 4.56149799
5.29000767 9.52716600 2.27057655
4.92560182 6.15735898 3.69408045
2.48361906 6.22346121 0.10095287
3.33268480 8.61754588 5.64856154
4.29926309 6.80218262 1.52679036
5.30843712 8.43125551 4.33909726
2.46163348 10.92954124 5.99774890
2.09458761 4.53921090 9.36032732
4.60256430 10.15298348 7.11324140
4.12282382 4.11047431 8.14249966
3.03781277 6.46436427 6.76526359
2.81979137 8.36867061 9.96566795
5.13560593 6.40700622 7.88239415
4.83779764 8.56835156 8.83436843
5.01133406 13.85835959 6.74304678
5.14204102 14.09977782 6.08381397
3.49864739 11.39828261 7.32277213
--------------------------------------------------------------------------------------------------------
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 254497. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3165. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1359
Maximum index for augmentation-charges 1471 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.5992525E+03 (-0.3891583E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12258.81599987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13027233
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00473694
eigenvalues EBANDS = -197.58150146
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.25246452 eV
energy without entropy = 599.25720146 energy(sigma->0) = 599.25404350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6880761E+03 (-0.6539422E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12258.81599987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13027233
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00420932
eigenvalues EBANDS = -885.65817105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.82367744 eV
energy without entropy = -88.81946813 energy(sigma->0) = -88.82227434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.7344135E+02 (-0.7167293E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12258.81599987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13027233
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02335014
eigenvalues EBANDS = -959.08038184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.26502905 eV
energy without entropy = -162.24167891 energy(sigma->0) = -162.25724567
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3015960E+01 (-0.2996327E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12258.81599987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13027233
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02527296
eigenvalues EBANDS = -962.09441864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.28098868 eV
energy without entropy = -165.25571571 energy(sigma->0) = -165.27256435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.1496227E+00 (-0.1495326E+00)
number of electron 136.0000033 magnetization 30.2950393
augmentation part -6.9887539 magnetization 27.0848220
Broyden mixing:
rms(total) = 0.25351E+01 rms(broyden)= 0.25349E+01
rms(prec ) = 0.26742E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12258.81599987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.13027233
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02528459
eigenvalues EBANDS = -962.24402970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.43061136 eV
energy without entropy = -165.40532677 energy(sigma->0) = -165.42218317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2747599E+02 (-0.5759635E+01)
number of electron 136.0000030 magnetization 24.7208901
augmentation part -7.0334787 magnetization 21.3043887
Broyden mixing:
rms(total) = 0.15949E+01 rms(broyden)= 0.15949E+01
rms(prec ) = 0.16825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0200
1.0200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12367.78554333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.91982706
PAW double counting = 6203.89570510 -5644.48052562
entropy T*S EENTRO = -0.00804607
eigenvalues EBANDS = -842.07107693
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.95461930 eV
energy without entropy = -137.94657324 energy(sigma->0) = -137.95193728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1361821E+03 (-0.4864636E+02)
number of electron 136.0000025 magnetization 24.2700511
augmentation part -7.0691911 magnetization 24.2166019
Broyden mixing:
rms(total) = 0.40967E+01 rms(broyden)= 0.40317E+01
rms(prec ) = 0.42973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5581
1.0409 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.60091628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.42303403
PAW double counting = 10045.97130526 -9487.72201502
entropy T*S EENTRO = 0.00083053
eigenvalues EBANDS = -885.77753675
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -274.13667167 eV
energy without entropy = -274.13750220 energy(sigma->0) = -274.13694852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) : 0.1405380E+03 (-0.1804510E+03)
number of electron 136.0000023 magnetization 20.8568599
augmentation part -7.0788405 magnetization 18.5004292
Broyden mixing:
rms(total) = 0.12583E+01 rms(broyden)= 0.11094E+01
rms(prec ) = 0.11474E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7466
1.4790 0.6553 0.1055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.23744421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.20876876
PAW double counting = 10229.81548500 -9671.25065656
entropy T*S EENTRO = -0.03520969
eigenvalues EBANDS = -752.09677754
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.59867716 eV
energy without entropy = -133.56346746 energy(sigma->0) = -133.58694059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.8255103E+01 (-0.7874761E+00)
number of electron 136.0000024 magnetization 16.6330056
augmentation part -7.0219231 magnetization 14.4945176
Broyden mixing:
rms(total) = 0.84884E+00 rms(broyden)= 0.84020E+00
rms(prec ) = 0.87114E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
1.9466 0.9369 0.6222 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12481.96627019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.17708339
PAW double counting = 11733.14897044 -11174.66877282
entropy T*S EENTRO = -0.03183750
eigenvalues EBANDS = -737.57348115
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.85377999 eV
energy without entropy = -141.82194249 energy(sigma->0) = -141.84316749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.4499464E+01 (-0.9077789E+00)
number of electron 136.0000025 magnetization 13.4695187
augmentation part -6.9413888 magnetization 11.9726701
Broyden mixing:
rms(total) = 0.64934E+00 rms(broyden)= 0.64889E+00
rms(prec ) = 0.66971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9732
2.2771 0.1064 0.9260 0.9260 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12505.04269907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.47359792
PAW double counting = 12873.51245060 -12317.58935536
entropy T*S EENTRO = -0.01807728
eigenvalues EBANDS = -714.15665921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.35324362 eV
energy without entropy = -146.33516634 energy(sigma->0) = -146.34721786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) :-0.6684119E+00 (-0.1648420E+01)
number of electron 136.0000025 magnetization 12.2630283
augmentation part -6.9342702 magnetization 11.3012152
Broyden mixing:
rms(total) = 0.55987E+00 rms(broyden)= 0.55977E+00
rms(prec ) = 0.57802E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9264
2.3537 0.1063 0.8537 0.8537 0.8056 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12522.07935086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.15890993
PAW double counting = 13409.02842454 -12854.29678964
entropy T*S EENTRO = 0.00270986
eigenvalues EBANDS = -694.93243412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.02165554 eV
energy without entropy = -147.02436540 energy(sigma->0) = -147.02255883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) :-0.2619501E+01 (-0.6452681E+00)
number of electron 136.0000024 magnetization 7.2160525
augmentation part -6.9457661 magnetization 6.4689678
Broyden mixing:
rms(total) = 0.42217E+00 rms(broyden)= 0.42214E+00
rms(prec ) = 0.43494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
3.0184 1.5705 0.1063 0.8102 0.8102 0.6840 0.6314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12520.40789102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.58938880
PAW double counting = 13407.90134118 -12850.16428750
entropy T*S EENTRO = 0.00820952
eigenvalues EBANDS = -700.80383453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.64115654 eV
energy without entropy = -149.64936607 energy(sigma->0) = -149.64389305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.2110428E+01 (-0.3160965E+02)
number of electron 136.0000029 magnetization 7.5015984
augmentation part -6.9849426 magnetization 5.5952817
Broyden mixing:
rms(total) = 0.90036E+00 rms(broyden)= 0.90011E+00
rms(prec ) = 0.10443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
2.8868 1.3923 0.9315 0.9315 0.6295 0.6295 0.1063 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12522.64444070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.01861844
PAW double counting = 13488.10550469 -12931.86054238
entropy T*S EENTRO = 0.01438417
eigenvalues EBANDS = -690.54171061
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.53072868 eV
energy without entropy = -147.54511284 energy(sigma->0) = -147.53552340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1358267E+02 (-0.8959277E+01)
number of electron 136.0000026 magnetization 7.3273299
augmentation part -6.9217168 magnetization 7.2142740
Broyden mixing:
rms(total) = 0.51054E+00 rms(broyden)= 0.51025E+00
rms(prec ) = 0.54521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8745
2.9130 1.3682 0.8817 0.8817 0.6038 0.6038 0.4174 0.1063 0.0946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12523.28362674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.07790270
PAW double counting = 13508.18101279 -12950.16884023
entropy T*S EENTRO = 0.00412309
eigenvalues EBANDS = -705.18286205
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.11340123 eV
energy without entropy = -161.11752432 energy(sigma->0) = -161.11477559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2109987E+01 (-0.8491068E+00)
number of electron 136.0000025 magnetization 5.0161841
augmentation part -6.9089617 magnetization 4.9422384
Broyden mixing:
rms(total) = 0.44541E+00 rms(broyden)= 0.44529E+00
rms(prec ) = 0.47545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
3.0723 1.4799 1.0569 0.7975 0.7975 0.7446 0.5414 0.4264 0.1064 0.1101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12522.77930017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.47430613
PAW double counting = 13486.94572407 -12928.97575787
entropy T*S EENTRO = 0.00628969
eigenvalues EBANDS = -707.36073273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.22338853 eV
energy without entropy = -163.22967822 energy(sigma->0) = -163.22548510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1947
total energy-change (2. order) :-0.6066460E+01 (-0.3537058E+00)
number of electron 136.0000025 magnetization 2.2103991
augmentation part -6.8974425 magnetization 2.2911204
Broyden mixing:
rms(total) = 0.46158E+00 rms(broyden)= 0.46152E+00
rms(prec ) = 0.49048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0735
4.1985 1.9927 0.9777 0.9777 0.9861 0.9861 0.6366 0.4939 0.3425 0.1064
0.1097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12520.62662362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.00923282
PAW double counting = 13329.28880373 -12771.22577190
entropy T*S EENTRO = 0.02266979
eigenvalues EBANDS = -713.15438846
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.28984866 eV
energy without entropy = -169.31251845 energy(sigma->0) = -169.29740526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.1749060E+01 (-0.5477957E+00)
number of electron 136.0000025 magnetization 1.3404568
augmentation part -6.9114554 magnetization 1.3257131
Broyden mixing:
rms(total) = 0.30929E+00 rms(broyden)= 0.30924E+00
rms(prec ) = 0.33021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
5.3952 2.3349 1.0632 1.0632 0.8017 0.8017 0.7242 0.6132 0.5597 0.3381
0.1064 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12515.27117761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.55347063
PAW double counting = 13118.84378570 -12560.41757022
entropy T*S EENTRO = 0.02500429
eigenvalues EBANDS = -718.08017507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.03890895 eV
energy without entropy = -171.06391324 energy(sigma->0) = -171.04724371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2265388E+01 (-0.3014665E+00)
number of electron 136.0000025 magnetization 1.0371045
augmentation part -6.9137602 magnetization 1.0122260
Broyden mixing:
rms(total) = 0.24298E+00 rms(broyden)= 0.24285E+00
rms(prec ) = 0.25548E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2216
5.9178 2.5635 1.1154 1.1154 0.8458 0.8458 1.0552 0.7712 0.6077 0.4660
0.3602 0.1064 0.1098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12507.68258149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.76106685
PAW double counting = 12931.45819104 -12374.54114826
entropy T*S EENTRO = 0.02435025
eigenvalues EBANDS = -725.21673591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.30429662 eV
energy without entropy = -173.32864687 energy(sigma->0) = -173.31241337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.1438982E+05 (-0.1343403E+05)
number of electron 136.0000023 magnetization 1.0392718
augmentation part -6.5288553 magnetization 2.3612926
Broyden mixing:
rms(total) = 0.10332E+02 rms(broyden)= 0.10160E+02
rms(prec ) = 0.10932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
6.0123 2.5164 1.1194 1.1194 0.8274 0.8274 1.0579 0.7965 0.6069 0.4634
0.3617 0.1064 0.1098 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12498.54178480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.47720891
PAW double counting = 12812.54905349 -12207.24296182
entropy T*S EENTRO = -0.01307491
eigenvalues EBANDS = -15171.81468622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14563.12596857 eV
energy without entropy = -14563.11289366 energy(sigma->0) = -14563.12161027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) : 0.1441128E+05 (-0.9827584E+03)
number of electron 136.0000026 magnetization 0.9711490
augmentation part -6.6824348 magnetization 1.2570854
Broyden mixing:
rms(total) = 0.17703E+01 rms(broyden)= 0.93892E+00
rms(prec ) = 0.95569E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0624
6.0696 2.4307 1.1231 1.1231 0.8272 0.8272 1.0732 0.7946 0.6076 0.4641
0.3613 0.1064 0.1098 0.0127 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12499.28767784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.82149201
PAW double counting = 12821.03617093 -12263.56564962
entropy T*S EENTRO = -0.01220906
eigenvalues EBANDS = -716.61132550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.84748848 eV
energy without entropy = -151.83527943 energy(sigma->0) = -151.84341880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2346
total energy-change (2. order) :-0.2029419E+02 (-0.1483064E+02)
number of electron 136.0000026 magnetization 0.8089635
augmentation part -6.8768142 magnetization 0.8420298
Broyden mixing:
rms(total) = 0.47839E+00 rms(broyden)= 0.37279E+00
rms(prec ) = 0.38219E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
6.2050 2.4421 1.0784 1.0784 0.8641 0.8641 1.0214 0.7829 0.5405 0.4850
0.3818 0.3818 0.1064 0.1098 0.0545 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12498.65647038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.02494047
PAW double counting = 12998.40996140 -12441.24324363
entropy T*S EENTRO = 0.02246157
eigenvalues EBANDS = -733.06413926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.14167616 eV
energy without entropy = -172.16413774 energy(sigma->0) = -172.14916336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7476774E+00 (-0.8933337E+00)
number of electron 136.0000025 magnetization 0.6717100
augmentation part -6.8928655 magnetization 0.6753054
Broyden mixing:
rms(total) = 0.26389E+00 rms(broyden)= 0.25651E+00
rms(prec ) = 0.26393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0373
6.3551 2.5156 1.0534 1.0534 0.7961 0.7961 0.9443 0.9443 0.6993 0.6993
0.6910 0.4508 0.3630 0.1064 0.1098 0.0511 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12491.39453367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.83847188
PAW double counting = 12967.06064120 -12409.92274252
entropy T*S EENTRO = 0.02501464
eigenvalues EBANDS = -740.23395595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.88935356 eV
energy without entropy = -172.91436820 energy(sigma->0) = -172.89769177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.2477847E+02 (-0.1270966E+03)
number of electron 136.0000031 magnetization 0.6710354
augmentation part -7.0024725 magnetization 0.5792913
Broyden mixing:
rms(total) = 0.10780E+01 rms(broyden)= 0.10778E+01
rms(prec ) = 0.13566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9882
6.4555 2.5543 1.0522 1.0522 0.9838 0.9838 0.7883 0.7883 0.6628 0.6628
0.6481 0.4548 0.3632 0.1064 0.1098 0.0640 0.0511 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12486.66568301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.11569491
PAW double counting = 12943.10431478 -12423.87373396
entropy T*S EENTRO = -0.04064089
eigenvalues EBANDS = -731.49108459
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -197.66782797 eV
energy without entropy = -197.62718709 energy(sigma->0) = -197.65428101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) : 0.1197270E+02 (-0.6228836E-01)
number of electron 136.0000031 magnetization 0.6753154
augmentation part -7.0012256 magnetization 0.7241626
Broyden mixing:
rms(total) = 0.10554E+01 rms(broyden)= 0.10554E+01
rms(prec ) = 0.13196E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9370
6.4546 2.5422 1.0473 1.0473 1.0064 1.0064 0.7953 0.7953 0.6529 0.6529
0.6426 0.4557 0.3627 0.1064 0.1098 0.0625 0.0510 0.0060 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12486.69336076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10881652
PAW double counting = 12943.46047152 -12412.18654612
entropy T*S EENTRO = -0.04889049
eigenvalues EBANDS = -731.53268252
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -185.69513028 eV
energy without entropy = -185.64623979 energy(sigma->0) = -185.67883345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) : 0.1240936E+02 (-0.8609087E+01)
number of electron 136.0000026 magnetization 0.6595767
augmentation part -6.8973967 magnetization 0.6649424
Broyden mixing:
rms(total) = 0.30560E+00 rms(broyden)= 0.30419E+00
rms(prec ) = 0.32371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9246
6.4393 2.5410 1.3159 1.0043 1.0043 0.9643 0.9643 0.8984 0.5882 0.5882
0.6272 0.4866 0.3751 0.3751 0.1064 0.1098 0.0233 0.0511 0.0238 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12487.28826962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.10254040
PAW double counting = 12956.66100304 -12398.69456844
entropy T*S EENTRO = 0.02535540
eigenvalues EBANDS = -745.30144896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.28577437 eV
energy without entropy = -173.31112977 energy(sigma->0) = -173.29422617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1151341E+01 (-0.1114111E+01)
number of electron 136.0000025 magnetization 0.5008879
augmentation part -6.8991039 magnetization 0.4988034
Broyden mixing:
rms(total) = 0.22117E+00 rms(broyden)= 0.22102E+00
rms(prec ) = 0.22805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9477
6.5006 2.4804 1.8090 1.0115 1.0115 0.9934 0.9053 0.9053 0.7401 0.7401
0.6737 0.6006 0.5101 0.3512 0.3512 0.1064 0.1098 0.0226 0.0511 0.0225
0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12484.98276735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.20612144
PAW double counting = 12930.41323933 -12372.94587870
entropy T*S EENTRO = 0.02574294
eigenvalues EBANDS = -748.15602487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.43711548 eV
energy without entropy = -174.46285842 energy(sigma->0) = -174.44569646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.9678703E-02 (-0.2359233E-01)
number of electron 136.0000025 magnetization 0.3928115
augmentation part -6.9027277 magnetization 0.3842564
Broyden mixing:
rms(total) = 0.17308E+00 rms(broyden)= 0.17307E+00
rms(prec ) = 0.18207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9794
6.5999 2.5767 2.5767 1.0381 1.0381 0.9589 0.9589 0.8499 0.8499 0.6257
0.6257 0.6509 0.6509 0.5026 0.3623 0.3623 0.1064 0.1098 0.0226 0.0511
0.0225 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12480.90696731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.37649469
PAW double counting = 12927.58575240 -12369.82431138
entropy T*S EENTRO = 0.02615617
eigenvalues EBANDS = -752.36562398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.44679418 eV
energy without entropy = -174.47295035 energy(sigma->0) = -174.45551290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1830
total energy-change (2. order) : 0.5242499E+01 (-0.9140829E+01)
number of electron 136.0000026 magnetization 0.3420234
augmentation part -6.9235821 magnetization 0.3311113
Broyden mixing:
rms(total) = 0.63023E+00 rms(broyden)= 0.63001E+00
rms(prec ) = 0.68572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9445
6.6663 2.5279 2.5279 1.0372 1.0372 0.9901 0.9901 0.9023 0.9023 0.6175
0.6175 0.6489 0.6489 0.5021 0.3610 0.3610 0.1064 0.1098 0.0226 0.0659
0.0511 0.0225 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12478.63635873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45587638
PAW double counting = 12956.57133082 -12404.66133452
entropy T*S EENTRO = 0.02632025
eigenvalues EBANDS = -743.46307150
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.20429545 eV
energy without entropy = -169.23061570 energy(sigma->0) = -169.21306886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) :-0.4419553E+01 (-0.5198351E+01)
number of electron 136.0000026 magnetization 0.3206858
augmentation part -6.9098417 magnetization 0.3160404
Broyden mixing:
rms(total) = 0.11490E+00 rms(broyden)= 0.11433E+00
rms(prec ) = 0.12374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9266
6.7114 2.5972 2.5972 1.1180 1.1180 0.9409 0.9409 0.8522 0.8522 0.6457
0.6457 0.6601 0.6601 0.4947 0.3672 0.3672 0.2902 0.1064 0.1098 0.0226
0.0060 0.0225 0.0617 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12477.35944016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50365822
PAW double counting = 12935.72339727 -12377.77643352
entropy T*S EENTRO = 0.02598751
eigenvalues EBANDS = -755.14839579
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.62384832 eV
energy without entropy = -173.64983582 energy(sigma->0) = -173.63251082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.5860914E+00 (-0.2146207E+00)
number of electron 136.0000025 magnetization 0.2763851
augmentation part -6.9073395 magnetization 0.2757808
Broyden mixing:
rms(total) = 0.12718E+00 rms(broyden)= 0.12708E+00
rms(prec ) = 0.13630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9487
6.7231 2.8163 2.8163 1.3012 1.3012 0.9226 0.9226 0.8822 0.8822 0.8078
0.5977 0.5977 0.6601 0.5487 0.5487 0.3411 0.3411 0.3254 0.1064 0.1098
0.0226 0.0060 0.0225 0.0643 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12476.53164036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55473465
PAW double counting = 12924.99751832 -12367.07058502
entropy T*S EENTRO = 0.02546867
eigenvalues EBANDS = -756.49066129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.20993972 eV
energy without entropy = -174.23540839 energy(sigma->0) = -174.21842927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3099
total energy-change (2. order) :-0.6424640E+03 (-0.6213809E+03)
number of electron 136.0000041 magnetization 0.2744388
augmentation part -6.9693206 magnetization -0.4859386
Broyden mixing:
rms(total) = 0.79183E+01 rms(broyden)= 0.77017E+01
rms(prec ) = 0.84656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
6.7389 2.8027 2.8027 1.2957 1.2957 0.9320 0.9320 0.8767 0.8767 0.8003
0.5937 0.5937 0.6805 0.5650 0.5320 0.3414 0.3414 0.3288 0.1064 0.1098
0.0226 0.0642 0.0511 0.0225 0.0019 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12474.38695066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65378371
PAW double counting = 12958.89236034 -12397.59639268
entropy T*S EENTRO = -0.01495697
eigenvalues EBANDS = -1404.32889429
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -816.67392336 eV
energy without entropy = -816.65896639 energy(sigma->0) = -816.66893771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) : 0.6493079E+03 (-0.6640806E+03)
number of electron 136.0000026 magnetization 0.5513994
augmentation part -6.8620208 magnetization 0.1500686
Broyden mixing:
rms(total) = 0.14914E+01 rms(broyden)= 0.22356E+00
rms(prec ) = 0.23477E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8786
6.7274 2.8095 2.8095 1.2828 1.2828 0.9317 0.9317 0.8786 0.8786 0.8204
0.5992 0.5992 0.6479 0.5731 0.5345 0.3447 0.3447 0.3213 0.1064 0.1098
0.0226 0.0038 0.0060 0.0189 0.0225 0.0643 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12475.54204456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.96481000
PAW double counting = 12939.58722161 -12381.43618460
entropy T*S EENTRO = -0.01746622
eigenvalues EBANDS = -755.40746523
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.36605440 eV
energy without entropy = -167.34858818 energy(sigma->0) = -167.36023232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.6273447E+01 (-0.2123858E+01)
number of electron 136.0000025 magnetization 0.3842812
augmentation part -6.9094723 magnetization 0.3579426
Broyden mixing:
rms(total) = 0.31173E+00 rms(broyden)= 0.10954E+00
rms(prec ) = 0.11956E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
6.6689 2.8481 2.8481 1.2585 1.2585 0.9336 0.9336 0.8860 0.8860 0.8101
0.6929 0.6094 0.6094 0.5617 0.5294 0.3361 0.3320 0.3320 0.2698 0.2698
0.1064 0.1098 0.0226 0.0030 0.0060 0.0225 0.0642 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12471.10983000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39094177
PAW double counting = 12943.48078179 -12385.14534504
entropy T*S EENTRO = 0.02538769
eigenvalues EBANDS = -761.91424857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.63950129 eV
energy without entropy = -173.66488898 energy(sigma->0) = -173.64796385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.6516395E+00 (-0.8780232E-01)
number of electron 136.0000025 magnetization 0.3025018
augmentation part -6.9093998 magnetization 0.2866301
Broyden mixing:
rms(total) = 0.12149E+00 rms(broyden)= 0.10583E+00
rms(prec ) = 0.11707E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9002
6.5442 3.2065 2.8093 1.3480 1.3480 0.9742 0.9742 0.9962 0.9962 0.7724
0.7724 0.7028 0.7028 0.5788 0.5788 0.5362 0.5362 0.3743 0.3743 0.2969
0.2969 0.1064 0.1098 0.0226 0.0642 0.0511 0.0225 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.12435655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77157153
PAW double counting = 12955.91387018 -12397.71909175
entropy T*S EENTRO = 0.02530224
eigenvalues EBANDS = -763.02998802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.29114082 eV
energy without entropy = -174.31644307 energy(sigma->0) = -174.29957490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.7796236E-01 (-0.3911432E-02)
number of electron 136.0000025 magnetization 0.2511752
augmentation part -6.9098423 magnetization 0.2428058
Broyden mixing:
rms(total) = 0.10742E+00 rms(broyden)= 0.10676E+00
rms(prec ) = 0.11768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
6.4770 3.7782 2.9037 1.6724 1.1937 1.1937 0.9901 0.9901 1.0126 0.8356
0.8356 0.6027 0.6027 0.6570 0.6570 0.5333 0.5333 0.5281 0.4368 0.3590
0.3019 0.3019 0.1064 0.1098 0.0226 0.0642 0.0511 0.0225 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.08406615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79675288
PAW double counting = 12962.92882903 -12404.71940399
entropy T*S EENTRO = 0.02526768
eigenvalues EBANDS = -763.13767149
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.36910319 eV
energy without entropy = -174.39437086 energy(sigma->0) = -174.37752575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.8971093E+04 (-0.8370684E+04)
number of electron 136.0000029 magnetization 0.2848135
augmentation part -6.7759649 magnetization -10.8329749
Broyden mixing:
rms(total) = 0.71715E+01 rms(broyden)= 0.70030E+01
rms(prec ) = 0.72880E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
6.4254 3.9085 2.8281 1.7106 1.2197 1.2197 0.9875 0.9875 0.8301 0.8301
0.9318 0.6087 0.6087 0.6993 0.6140 0.5220 0.5220 0.5488 0.4442 0.3586
0.3024 0.3024 0.1064 0.1098 0.0226 0.0642 0.0511 0.0225 0.0005 0.0060
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12469.73006311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80879467
PAW double counting = 12965.45777103 -12407.27644015
entropy T*S EENTRO = -0.00916512
eigenvalues EBANDS = -9734.50981976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9145.46181718 eV
energy without entropy = -9145.45265205 energy(sigma->0) = -9145.45876213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.8994752E+04 (-0.5529933E+03)
number of electron 136.0000026 magnetization 0.5867713
augmentation part -6.7842420 magnetization -5.2402496
Broyden mixing:
rms(total) = 0.15210E+01 rms(broyden)= 0.88859E+00
rms(prec ) = 0.90098E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
6.4265 3.9065 2.8288 1.7105 1.2193 1.2193 0.9874 0.9874 0.8301 0.8301
0.9338 0.6087 0.6087 0.6964 0.6174 0.5219 0.5219 0.5476 0.4442 0.3586
0.3024 0.3024 0.1064 0.1098 0.0226 0.0642 0.0511 0.0225 0.0001 0.0006
0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.02305057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.67114084
PAW double counting = 12962.95821345 -12404.71803138
entropy T*S EENTRO = 0.01114153
eigenvalues EBANDS = -744.68171108
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.70988429 eV
energy without entropy = -150.72102582 energy(sigma->0) = -150.71359813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.2079962E+02 (-0.1009187E+02)
number of electron 136.0000025 magnetization 0.1637551
augmentation part -6.8866089 magnetization 0.0832128
Broyden mixing:
rms(total) = 0.28552E+00 rms(broyden)= 0.14278E+00
rms(prec ) = 0.15301E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8429
6.4276 3.9063 2.8308 1.7038 1.2193 1.2193 0.9879 0.9879 0.8298 0.8298
0.9364 0.6087 0.6087 0.6990 0.6103 0.5225 0.5225 0.5515 0.4443 0.3586
0.3024 0.3024 0.1064 0.1098 0.0642 0.0511 0.0226 0.0088 0.0088 0.0023
0.0030 0.0060 0.0225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.74490184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.36242092
PAW double counting = 12975.82659647 -12417.60145842
entropy T*S EENTRO = 0.01542982
eigenvalues EBANDS = -760.05744701
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.50950728 eV
energy without entropy = -171.52493710 energy(sigma->0) = -171.51465055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2469
total energy-change (2. order) :-0.8007698E+03 (-0.7424249E+03)
number of electron 136.0000016 magnetization 0.0752847
augmentation part -6.9285645 magnetization 3.1183619
Broyden mixing:
rms(total) = 0.56557E+01 rms(broyden)= 0.55163E+01
rms(prec ) = 0.57899E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8196
6.4175 3.9311 2.8093 1.7187 1.2176 1.2176 0.9876 0.9876 0.8293 0.8293
0.9181 0.6093 0.6093 0.7154 0.5209 0.5209 0.6008 0.5511 0.4484 0.3584
0.3025 0.3025 0.1064 0.1098 0.0283 0.0642 0.0511 0.0226 0.0231 0.0231
0.0225 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.06858297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76779296
PAW double counting = 13047.96430491 -12489.69730416
entropy T*S EENTRO = -0.01398346
eigenvalues EBANDS = -1561.11066472
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -972.27932876 eV
energy without entropy = -972.26534530 energy(sigma->0) = -972.27466761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.8054517E+03 (-0.3673671E+03)
number of electron 136.0000025 magnetization -0.1875218
augmentation part -6.8908803 magnetization -0.1987299
Broyden mixing:
rms(total) = 0.10622E+01 rms(broyden)= 0.16548E+00
rms(prec ) = 0.16967E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7981
6.4236 3.9190 2.8191 1.7060 1.2227 1.2227 0.9885 0.9885 0.8293 0.8293
0.9090 0.7264 0.6100 0.6100 0.5980 0.5518 0.5201 0.5201 0.4487 0.3584
0.3026 0.3026 0.1064 0.1098 0.0471 0.0471 0.0226 0.0642 0.0511 0.0216
0.0216 0.0225 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12470.43767993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.74800237
PAW double counting = 13058.42037111 -12500.14182016
entropy T*S EENTRO = 0.02359147
eigenvalues EBANDS = -759.35876019
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.82760545 eV
energy without entropy = -166.85119692 energy(sigma->0) = -166.83546928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.6630489E+01 (-0.7449207E+00)
number of electron 136.0000025 magnetization 0.0975221
augmentation part -6.9119307 magnetization 0.1174739
Broyden mixing:
rms(total) = 0.25328E+00 rms(broyden)= 0.14174E+00
rms(prec ) = 0.15191E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
6.4596 3.9217 2.9011 1.5930 1.2767 1.2767 1.0068 1.0068 0.8119 0.8119
0.8530 0.7481 0.6187 0.6187 0.6418 0.5105 0.5105 0.5222 0.4498 0.2835
0.2835 0.3577 0.3022 0.3022 0.1064 0.1098 0.1450 0.0764 0.0642 0.0511
0.0226 0.0225 0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.33016648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.55342503
PAW double counting = 13086.55160618 -12528.27259662
entropy T*S EENTRO = 0.02468815
eigenvalues EBANDS = -765.29289542
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.45809461 eV
energy without entropy = -173.48278276 energy(sigma->0) = -173.46632399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.6101521E+00 (-0.5363990E-01)
number of electron 136.0000025 magnetization 0.3123261
augmentation part -6.9070400 magnetization 0.3141053
Broyden mixing:
rms(total) = 0.13741E+00 rms(broyden)= 0.13048E+00
rms(prec ) = 0.14127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8139
6.2776 4.3715 2.7863 1.7960 1.2629 1.2629 0.9988 0.9988 0.7549 0.7549
0.8333 0.8333 0.7684 0.7684 0.5883 0.5883 0.6399 0.5196 0.5056 0.5056
0.4357 0.3594 0.3024 0.3024 0.2115 0.2115 0.1064 0.1098 0.0226 0.0713
0.0642 0.0511 0.0225 0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12468.17384956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85753647
PAW double counting = 13068.29233702 -12510.01308053
entropy T*S EENTRO = 0.02528434
eigenvalues EBANDS = -764.75609615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06824674 eV
energy without entropy = -174.09353108 energy(sigma->0) = -174.07667486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.6966535E-01 (-0.4718074E-02)
number of electron 136.0000025 magnetization 0.3670709
augmentation part -6.9075003 magnetization 0.3528132
Broyden mixing:
rms(total) = 0.11846E+00 rms(broyden)= 0.11811E+00
rms(prec ) = 0.13020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
5.8934 4.8768 2.6427 1.9574 1.3401 1.3401 1.1442 1.1442 0.9322 0.9322
0.8841 0.8841 0.7821 0.7821 0.6152 0.6152 0.6785 0.5035 0.5035 0.5076
0.5076 0.4052 0.3621 0.3016 0.3016 0.2241 0.2241 0.1064 0.1098 0.0226
0.0714 0.0642 0.0511 0.0225 0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.49845250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92571130
PAW double counting = 13038.46748362 -12480.18452712
entropy T*S EENTRO = 0.02575459
eigenvalues EBANDS = -765.43715398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13791209 eV
energy without entropy = -174.16366668 energy(sigma->0) = -174.14649695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.3245110E-02 (-0.5021521E-03)
number of electron 136.0000025 magnetization 0.3672109
augmentation part -6.9080414 magnetization 0.3471943
Broyden mixing:
rms(total) = 0.10772E+00 rms(broyden)= 0.10770E+00
rms(prec ) = 0.12016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
5.8260 5.8260 2.3098 2.3098 1.7917 1.7917 1.1633 1.1633 1.0125 1.0125
0.8332 0.8332 0.7910 0.7910 0.8412 0.5828 0.5828 0.6498 0.6498 0.5150
0.5150 0.5239 0.4326 0.3603 0.3023 0.3023 0.2245 0.2245 0.1064 0.1098
0.0714 0.0642 0.0511 0.0226 0.0225 0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.15392719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92951186
PAW double counting = 13024.30119966 -12466.01868168
entropy T*S EENTRO = 0.02574921
eigenvalues EBANDS = -765.78067995
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14115720 eV
energy without entropy = -174.16690641 energy(sigma->0) = -174.14974027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.9246189E-03 (-0.1924622E-03)
number of electron 136.0000025 magnetization 0.3346950
augmentation part -6.9091730 magnetization 0.3159940
Broyden mixing:
rms(total) = 0.96358E-01 rms(broyden)= 0.96357E-01
rms(prec ) = 0.10911E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9275
6.1521 6.1521 2.3387 2.3387 1.9198 1.9198 1.6286 1.3619 1.0381 1.0381
0.8429 0.8429 0.8723 0.8723 0.7464 0.7143 0.7143 0.5910 0.5910 0.5457
0.5457 0.5091 0.5091 0.4256 0.3606 0.3021 0.3021 0.2245 0.2245 0.1064
0.1098 0.0226 0.0714 0.0642 0.0511 0.0225 0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.34799563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91414516
PAW double counting = 13018.21375486 -12459.93109789
entropy T*S EENTRO = 0.02560022
eigenvalues EBANDS = -765.60104359
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14023258 eV
energy without entropy = -174.16583280 energy(sigma->0) = -174.14876599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2525813E-03 (-0.2158101E-03)
number of electron 136.0000025 magnetization 0.3041230
augmentation part -6.9093794 magnetization 0.2903632
Broyden mixing:
rms(total) = 0.86129E-01 rms(broyden)= 0.86129E-01
rms(prec ) = 0.99147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9553
6.2603 6.2603 2.4833 2.4833 2.0194 2.0194 1.9979 1.5004 1.0454 1.0454
0.8457 0.8457 0.9036 0.9036 0.7965 0.7965 0.5944 0.5944 0.6813 0.5981
0.5981 0.5268 0.5268 0.5225 0.4284 0.3605 0.3022 0.3022 0.2245 0.2245
0.1064 0.1098 0.0226 0.0714 0.0642 0.0511 0.0225 0.0150 0.0025 0.0030
0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.50449669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90165858
PAW double counting = 13010.98491559 -12452.69993716
entropy T*S EENTRO = 0.02547868
eigenvalues EBANDS = -765.45897645
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13998000 eV
energy without entropy = -174.16545868 energy(sigma->0) = -174.14847290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1314363E-02 (-0.4963639E-04)
number of electron 136.0000025 magnetization 0.2854089
augmentation part -6.9091716 magnetization 0.2747184
Broyden mixing:
rms(total) = 0.80921E-01 rms(broyden)= 0.80921E-01
rms(prec ) = 0.94008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9600
6.2345 6.2345 2.7619 2.1349 2.1349 2.0441 2.0441 1.2439 1.2439 1.0372
1.0372 1.0786 0.8399 0.8399 0.8666 0.8666 0.5922 0.5922 0.7143 0.7143
0.5157 0.5157 0.5920 0.5790 0.5470 0.4273 0.3605 0.3022 0.3022 0.2245
0.2245 0.1064 0.1098 0.0226 0.0714 0.0642 0.0511 0.0225 0.0025 0.0030
0.0060 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.41812921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89810680
PAW double counting = 13009.07719393 -12450.79119082
entropy T*S EENTRO = 0.02546598
eigenvalues EBANDS = -765.55122207
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14129436 eV
energy without entropy = -174.16676035 energy(sigma->0) = -174.14978303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.1671035E-02 (-0.6799308E-04)
number of electron 136.0000025 magnetization 0.2551539
augmentation part -6.9092304 magnetization 0.2451503
Broyden mixing:
rms(total) = 0.80325E-01 rms(broyden)= 0.80324E-01
rms(prec ) = 0.93258E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9900
6.2756 6.2756 2.9024 2.1825 2.1825 2.1247 2.1247 1.7055 1.7055 1.0350
1.0350 1.1702 0.8402 0.8402 0.8742 0.8742 0.7570 0.7570 0.5931 0.5931
0.6163 0.6163 0.6026 0.5198 0.5198 0.5299 0.4278 0.3605 0.3022 0.3022
0.2245 0.2245 0.1064 0.1098 0.0226 0.0714 0.0642 0.0511 0.0225 0.0150
0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12467.13520673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90211584
PAW double counting = 13011.12991329 -12452.84471925
entropy T*S EENTRO = 0.02550821
eigenvalues EBANDS = -765.83103969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14296540 eV
energy without entropy = -174.16847361 energy(sigma->0) = -174.15146814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.1702766E-02 (-0.1256072E-03)
number of electron 136.0000025 magnetization 0.2236641
augmentation part -6.9095284 magnetization 0.2147734
Broyden mixing:
rms(total) = 0.80623E-01 rms(broyden)= 0.80623E-01
rms(prec ) = 0.93114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0288
6.4388 6.4388 3.4649 2.3820 2.3820 2.2273 2.2273 1.7221 1.7221 1.5291
1.0372 1.0372 0.8410 0.8410 0.8834 0.8834 0.7820 0.7820 0.5931 0.5931
0.6871 0.6871 0.5974 0.5974 0.5191 0.5191 0.5352 0.4277 0.3605 0.3022
0.3022 0.2245 0.2245 0.1064 0.1098 0.0226 0.0714 0.0642 0.0511 0.0225
0.0150 0.0025 0.0030 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12466.71051842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90520886
PAW double counting = 13012.74059267 -12454.45700390
entropy T*S EENTRO = 0.02554049
eigenvalues EBANDS = -766.24935922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14126263 eV
energy without entropy = -174.16680312 energy(sigma->0) = -174.14977613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3020964E-02 (-0.6545159E-04)
number of electron 136.0000025 magnetization 0.1471877
augmentation part -6.9096671 magnetization 0.1400162
Broyden mixing:
rms(total) = 0.80888E-01 rms(broyden)= 0.80888E-01
rms(prec ) = 0.92912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9757
6.5439 4.0955 4.0955 2.5636 2.5636 2.1120 1.3204 1.3204 0.9970 0.9970
1.0754 1.0754 0.8881 0.8881 0.6132 0.6132 0.7808 0.5817 0.5817 0.6666
0.6666 0.6113 0.6113 0.5294 0.5046 0.3196 0.3196 0.2824 0.2824 0.1909
0.1127 0.0670 0.0670 0.0228 0.0217 0.0217 0.0146 0.0058 0.0025 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12466.39695071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90315771
PAW double counting = 13015.16467487 -12456.88289870
entropy T*S EENTRO = 0.02555400
eigenvalues EBANDS = -766.56015802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13824167 eV
energy without entropy = -174.16379567 energy(sigma->0) = -174.14675967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) : 0.1064964E-01 (-0.4040080E-03)
number of electron 136.0000025 magnetization 0.1486823
augmentation part -6.9098672 magnetization 0.1454306
Broyden mixing:
rms(total) = 0.86308E-01 rms(broyden)= 0.86308E-01
rms(prec ) = 0.96684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
6.3569 4.1890 4.1890 2.5680 2.5680 2.2563 1.3592 1.3592 0.9916 0.9916
1.1640 1.1640 0.9117 0.9117 0.9734 0.6316 0.6316 0.7611 0.5680 0.5680
0.6643 0.6643 0.6176 0.6176 0.5289 0.4945 0.3536 0.3536 0.2429 0.2429
0.1950 0.0998 0.0689 0.0689 0.0230 0.0274 0.0274 0.0148 0.0060 0.0032
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12465.30713395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90069628
PAW double counting = 13019.27789377 -12461.00048802
entropy T*S EENTRO = 0.02557856
eigenvalues EBANDS = -767.63744072
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12759203 eV
energy without entropy = -174.15317060 energy(sigma->0) = -174.13611822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.2808063E-03 (-0.2788683E-04)
number of electron 136.0000025 magnetization 0.1458412
augmentation part -6.9098648 magnetization 0.1419597
Broyden mixing:
rms(total) = 0.83685E-01 rms(broyden)= 0.83685E-01
rms(prec ) = 0.94044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9960
6.2111 4.3915 4.3915 2.4760 2.3605 2.3605 1.7698 1.4488 1.4488 0.9776
0.9776 1.1249 1.1249 0.9445 0.9445 0.6129 0.6129 0.5639 0.5639 0.7320
0.6717 0.6717 0.6225 0.6225 0.5466 0.4633 0.4633 0.3450 0.3450 0.2475
0.2475 0.1935 0.1184 0.0645 0.0645 0.0229 0.0282 0.0282 0.0142 0.0060
0.0024 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12465.13825662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90038090
PAW double counting = 13014.68845854 -12456.41183336
entropy T*S EENTRO = 0.02553720
eigenvalues EBANDS = -767.80553069
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12731123 eV
energy without entropy = -174.15284843 energy(sigma->0) = -174.13582363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.2697878E-03 (-0.4111290E-05)
number of electron 136.0000025 magnetization 0.1452868
augmentation part -6.9099822 magnetization 0.1413353
Broyden mixing:
rms(total) = 0.82817E-01 rms(broyden)= 0.82817E-01
rms(prec ) = 0.93102E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0047
6.2230 4.5172 4.5172 2.4009 2.4009 2.3818 1.8755 1.5089 1.5089 0.9738
0.9738 1.1415 1.1415 0.9397 0.9397 0.5934 0.5934 0.7149 0.7149 0.5667
0.5667 0.7002 0.6671 0.6671 0.6171 0.6171 0.5289 0.4928 0.3452 0.3452
0.2423 0.2423 0.1922 0.1187 0.0647 0.0647 0.0229 0.0271 0.0271 0.0144
0.0060 0.0024 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12465.09473136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89843074
PAW double counting = 13013.15956565 -12454.88350594
entropy T*S EENTRO = 0.02551207
eigenvalues EBANDS = -767.85014572
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12704144 eV
energy without entropy = -174.15255351 energy(sigma->0) = -174.13554546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) : 0.6867241E-04 (-0.2231799E-05)
number of electron 136.0000025 magnetization 0.1418348
augmentation part -6.9101043 magnetization 0.1379509
Broyden mixing:
rms(total) = 0.81925E-01 rms(broyden)= 0.81925E-01
rms(prec ) = 0.92183E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
6.1400 4.6329 4.6329 2.8912 2.8912 2.1236 1.5831 1.5831 1.4111 1.4111
1.1575 1.1575 0.9863 0.9863 0.8615 0.8615 0.8944 0.6003 0.6003 0.7872
0.5645 0.5645 0.6720 0.6720 0.6204 0.6204 0.5852 0.5382 0.4587 0.3462
0.3462 0.2508 0.2508 0.1915 0.1252 0.0590 0.0590 0.0229 0.0269 0.0269
0.0141 0.0060 0.0024 0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12465.06140260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89718928
PAW double counting = 13011.36766074 -12453.09202935
entropy T*S EENTRO = 0.02549956
eigenvalues EBANDS = -767.88420644
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12697277 eV
energy without entropy = -174.15247232 energy(sigma->0) = -174.13547262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) : 0.7048013E-03 (-0.6199404E-05)
number of electron 136.0000025 magnetization 0.1492198
augmentation part -6.9101518 magnetization 0.1456705
Broyden mixing:
rms(total) = 0.80269E-01 rms(broyden)= 0.80269E-01
rms(prec ) = 0.90428E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
5.0335 3.8703 3.8703 2.2791 2.2791 2.2384 1.5723 1.0371 1.0371 1.2406
1.0789 1.0789 0.9391 0.7118 0.7118 0.7564 0.7564 0.7589 0.7589 0.2389
0.2389 0.5484 0.5484 0.6210 0.6210 0.5969 0.5656 0.5656 0.4228 0.4228
0.2397 0.0694 0.0605 0.0214 0.0201 0.0201 0.0077 0.0032 0.0032 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.94834251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89523196
PAW double counting = 13006.90942070 -12448.63425201
entropy T*S EENTRO = 0.02548518
eigenvalues EBANDS = -767.99804197
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12626796 eV
energy without entropy = -174.15175314 energy(sigma->0) = -174.13476302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.4694200E-02 (-0.3060419E-04)
number of electron 136.0000025 magnetization 0.1428173
augmentation part -6.9100998 magnetization 0.1380584
Broyden mixing:
rms(total) = 0.79421E-01 rms(broyden)= 0.79421E-01
rms(prec ) = 0.90045E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
5.1274 4.2931 4.2931 2.3603 2.3603 2.2442 1.5030 1.3703 1.0119 1.0119
1.1352 1.1352 0.9471 0.7283 0.7283 0.8113 0.8113 0.7953 0.7217 0.7217
0.5592 0.5592 0.2796 0.2796 0.6214 0.5939 0.5939 0.5408 0.5408 0.4087
0.4087 0.2249 0.0679 0.0493 0.0221 0.0241 0.0202 0.0077 0.0077 0.0007
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12465.11104039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90119548
PAW double counting = 13009.03619026 -12450.75998259
entropy T*S EENTRO = 0.02548765
eigenvalues EBANDS = -767.83511622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13096217 eV
energy without entropy = -174.15644981 energy(sigma->0) = -174.13945805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1797
total energy-change (2. order) : 0.2115528E-02 (-0.2311680E-04)
number of electron 136.0000025 magnetization 0.1433816
augmentation part -6.9100690 magnetization 0.1389183
Broyden mixing:
rms(total) = 0.76606E-01 rms(broyden)= 0.76606E-01
rms(prec ) = 0.86897E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9738
5.0628 4.2998 4.2998 2.3573 2.3573 2.1091 1.7257 1.3592 1.1286 1.1286
1.0478 1.0478 1.0931 0.7232 0.7232 0.8528 0.8528 0.7953 0.5872 0.5872
0.7240 0.6762 0.6762 0.5904 0.5904 0.5978 0.5742 0.5742 0.4061 0.4061
0.2563 0.2563 0.2281 0.0671 0.0503 0.0221 0.0244 0.0203 0.0078 0.0078
0.0007 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.84574661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89603201
PAW double counting = 12995.95226077 -12437.67660914
entropy T*S EENTRO = 0.02547155
eigenvalues EBANDS = -768.10288581
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12884664 eV
energy without entropy = -174.15431819 energy(sigma->0) = -174.13733715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.1042463E-03 (-0.1188087E-04)
number of electron 136.0000025 magnetization 0.1456218
augmentation part -6.9100812 magnetization 0.1411125
Broyden mixing:
rms(total) = 0.74747E-01 rms(broyden)= 0.74747E-01
rms(prec ) = 0.85001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9812
5.0464 4.2490 4.2490 2.3829 2.3829 2.1646 1.9177 1.2954 1.2954 1.2784
1.2226 1.0009 1.0009 0.7407 0.7407 0.8918 0.8504 0.8504 0.7240 0.7240
0.5774 0.5774 0.2531 0.2531 0.7211 0.6586 0.6209 0.5954 0.5954 0.5353
0.5353 0.4213 0.4213 0.2236 0.0220 0.0526 0.0526 0.0007 0.0035 0.0076
0.0076 0.0286 0.0205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.77857415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89354788
PAW double counting = 12989.25558561 -12430.98063263
entropy T*S EENTRO = 0.02545344
eigenvalues EBANDS = -768.17172140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12874239 eV
energy without entropy = -174.15419584 energy(sigma->0) = -174.13722687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1725
total energy-change (2. order) :-0.4796550E-03 (-0.7119825E-05)
number of electron 136.0000025 magnetization 0.1487976
augmentation part -6.9102039 magnetization 0.1442010
Broyden mixing:
rms(total) = 0.73224E-01 rms(broyden)= 0.73224E-01
rms(prec ) = 0.83568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
5.1428 4.2219 4.2219 2.5878 2.5878 2.0546 2.0546 1.4105 1.4105 1.3218
1.2674 0.8969 0.8969 0.9925 0.9925 0.7067 0.7067 0.8588 0.7998 0.7998
0.5592 0.5592 0.7542 0.6597 0.6597 0.6208 0.6080 0.6080 0.5481 0.5481
0.4002 0.4002 0.2528 0.2528 0.2277 0.0707 0.0520 0.0222 0.0193 0.0007
0.0035 0.0074 0.0074 0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.79625239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89176883
PAW double counting = 12984.68712818 -12426.41279592
entropy T*S EENTRO = 0.02543941
eigenvalues EBANDS = -768.15566711
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12922205 eV
energy without entropy = -174.15466146 energy(sigma->0) = -174.13770185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1497
total energy-change (2. order) :-0.6677872E-03 (-0.5399389E-05)
number of electron 136.0000025 magnetization 0.1427049
augmentation part -6.9101995 magnetization 0.1380067
Broyden mixing:
rms(total) = 0.71756E-01 rms(broyden)= 0.71756E-01
rms(prec ) = 0.82231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
3.7131 2.7610 2.7610 2.4826 1.9966 1.2768 1.2768 1.5106 1.5106 1.3981
1.1620 1.0371 1.0371 0.0207 0.0604 0.0604 0.0213 0.0213 0.0097 0.0012
0.0020 0.1114 0.2256 0.2256 0.6642 0.6642 0.9102 0.4302 0.4302 0.7957
0.7957 0.7626 0.7027 0.7027 0.5523 0.5523 0.5562 0.6318 0.6318 0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.79646671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89148444
PAW double counting = 12979.59985696 -12421.32583508
entropy T*S EENTRO = 0.02543559
eigenvalues EBANDS = -768.15609076
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12988983 eV
energy without entropy = -174.15532542 energy(sigma->0) = -174.13836836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1821
total energy-change (2. order) : 0.6333790E-03 (-0.3883925E-04)
number of electron 136.0000025 magnetization 0.1467045
augmentation part -6.9101625 magnetization 0.1425235
Broyden mixing:
rms(total) = 0.67281E-01 rms(broyden)= 0.67281E-01
rms(prec ) = 0.77750E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
3.9183 3.0622 3.0622 2.4144 2.0463 1.4985 1.4985 1.4337 1.4337 1.0272
1.0272 1.2798 1.0853 0.0224 0.0004 0.0030 0.0098 0.0190 0.0190 0.0486
0.0889 0.2209 0.2209 0.1806 0.7265 0.7265 0.9002 0.8738 0.8738 0.4147
0.4147 0.7451 0.7451 0.7198 0.7198 0.5448 0.5448 0.6299 0.6299 0.5570
0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.54575044
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88833428
PAW double counting = 12960.51694401 -12402.24449307
entropy T*S EENTRO = 0.02542342
eigenvalues EBANDS = -768.40774070
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.12925645 eV
energy without entropy = -174.15467988 energy(sigma->0) = -174.13773093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1019717E-02 (-0.1667705E-04)
number of electron 136.0000025 magnetization 0.1480760
augmentation part -6.9101099 magnetization 0.1435883
Broyden mixing:
rms(total) = 0.65288E-01 rms(broyden)= 0.65288E-01
rms(prec ) = 0.75954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9374
4.6152 3.3455 3.3455 2.2028 2.2028 1.7472 1.1273 1.1273 1.4927 1.4675
1.4675 1.1512 1.0053 1.0053 0.0223 0.0790 0.0467 0.0004 0.0033 0.0094
0.0187 0.0154 0.2364 0.2364 0.1823 0.7173 0.7173 0.9071 0.9071 0.4067
0.4067 0.7535 0.7535 0.7123 0.7123 0.5504 0.5504 0.6835 0.6334 0.6334
0.5935 0.5776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.57366616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88733013
PAW double counting = 12953.39252192 -12395.12114660
entropy T*S EENTRO = 0.02540743
eigenvalues EBANDS = -768.38075724
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13027617 eV
energy without entropy = -174.15568361 energy(sigma->0) = -174.13874532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1569
total energy-change (2. order) :-0.2167149E-03 (-0.5376073E-05)
number of electron 136.0000025 magnetization 0.1480246
augmentation part -6.9101728 magnetization 0.1434311
Broyden mixing:
rms(total) = 0.63835E-01 rms(broyden)= 0.63835E-01
rms(prec ) = 0.74575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
4.8130 3.3852 3.3852 2.3085 2.3085 1.8824 1.2399 1.2399 1.5120 1.5120
1.2763 1.2763 0.9464 0.9464 0.7301 0.7301 0.2239 0.2239 0.0785 0.0227
0.0501 0.0004 0.0034 0.0175 0.0116 0.0116 0.1895 0.9751 0.8787 0.8787
0.4099 0.4099 0.7670 0.7670 0.5365 0.5365 0.6941 0.6941 0.5891 0.5891
0.6347 0.6347 0.6340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.56337249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88588911
PAW double counting = 12947.59735104 -12389.32676497
entropy T*S EENTRO = 0.02539684
eigenvalues EBANDS = -768.39190880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13049289 eV
energy without entropy = -174.15588973 energy(sigma->0) = -174.13895850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1389
total energy-change (2. order) :-0.1181789E-03 (-0.3212604E-05)
number of electron 136.0000025 magnetization 0.1467669
augmentation part -6.9101714 magnetization 0.1422107
Broyden mixing:
rms(total) = 0.62671E-01 rms(broyden)= 0.62671E-01
rms(prec ) = 0.73481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9619
4.8078 3.4064 3.4064 2.5760 2.0511 2.0511 1.4147 1.4147 1.5382 1.5382
1.3062 1.3062 0.7748 0.7748 0.0227 0.0381 0.0284 0.0003 0.0030 0.0092
0.0154 0.1200 0.2376 0.2376 0.2005 0.8732 0.8732 1.0051 0.4063 0.4063
0.8290 0.8290 0.7891 0.7891 0.8074 0.5041 0.5593 0.5593 0.6951 0.6259
0.6259 0.6305 0.6305 0.6078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.54010496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88523782
PAW double counting = 12942.72861288 -12384.45856471
entropy T*S EENTRO = 0.02539546
eigenvalues EBANDS = -768.41540653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13061106 eV
energy without entropy = -174.15600653 energy(sigma->0) = -174.13907622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.3623668E-04 (-0.3049119E-05)
number of electron 136.0000025 magnetization 0.0624950
augmentation part -6.9101452 magnetization 0.0580158
Broyden mixing:
rms(total) = 0.61474E-01 rms(broyden)= 0.61474E-01
rms(prec ) = 0.72344E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9473
3.1690 2.7455 2.7455 2.1744 1.9751 1.9751 1.6182 1.6182 1.6455 1.2756
1.2756 1.2610 0.0249 0.0007 0.0027 0.0096 0.0078 0.1246 0.1246 0.3415
0.3415 1.0713 0.8169 0.8169 0.9785 0.3507 0.8661 0.7825 0.7825 0.5243
0.5929 0.5929 0.7138 0.7138 0.7018 0.6413 0.6413 0.6300 0.6080 0.6080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12464.50662594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88461210
PAW double counting = 12937.76001110 -12379.49053237
entropy T*S EENTRO = 0.02539467
eigenvalues EBANDS = -768.44897726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13064730 eV
energy without entropy = -174.15604197 energy(sigma->0) = -174.13911219
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.5175014E-01 (-0.1470209E-01)
number of electron 136.0000025 magnetization -0.0662151
augmentation part -6.9083895 magnetization -0.0654229
Broyden mixing:
rms(total) = 0.10506E+00 rms(broyden)= 0.10505E+00
rms(prec ) = 0.10919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9515
3.3029 2.7583 2.7583 2.2050 1.9515 1.9515 1.4501 1.4501 1.6719 1.4039
1.4039 1.3000 0.0244 0.0002 0.0029 0.0093 0.0078 0.1126 0.1398 0.3962
0.3962 1.0780 0.7623 0.7623 0.3538 0.9603 0.9603 0.8376 0.8376 0.7324
0.7324 0.7714 0.5257 0.5887 0.5887 0.6989 0.6439 0.6439 0.5957 0.6125
0.6300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12462.24796661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80499170
PAW double counting = 12539.15583057 -11980.94604127
entropy T*S EENTRO = 0.02545095
eigenvalues EBANDS = -770.77937399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.18239744 eV
energy without entropy = -174.20784839 energy(sigma->0) = -174.19088109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) : 0.6881391E-01 (-0.8787528E-03)
number of electron 136.0000025 magnetization -0.1144496
augmentation part -6.9097790 magnetization -0.1083725
Broyden mixing:
rms(total) = 0.96830E-01 rms(broyden)= 0.96829E-01
rms(prec ) = 0.10115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9644
2.9553 2.9157 2.9157 2.5386 2.0409 1.7993 1.7993 1.4325 1.4325 1.7173
1.3130 1.3130 1.1791 1.1043 1.0371 0.0245 0.0003 0.0029 0.0093 0.0074
0.1227 0.1227 0.3649 0.3649 0.7887 0.7887 0.3514 0.8663 0.7891 0.7891
0.7221 0.7221 0.5260 0.5724 0.5724 0.6969 0.6969 0.6326 0.6326 0.6028
0.6132 0.6295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.34197416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80952380
PAW double counting = 12551.75373579 -11993.54120830
entropy T*S EENTRO = 0.02539259
eigenvalues EBANDS = -771.61470025
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11358353 eV
energy without entropy = -174.13897611 energy(sigma->0) = -174.12204772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2031
total energy-change (2. order) :-0.4325936E-01 (-0.4741124E-03)
number of electron 136.0000025 magnetization -0.1313355
augmentation part -6.9118452 magnetization -0.1223482
Broyden mixing:
rms(total) = 0.88956E-01 rms(broyden)= 0.88956E-01
rms(prec ) = 0.93077E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9783
3.3427 3.3427 2.6047 2.6047 2.0638 1.8490 1.8490 1.4949 1.4949 1.7279
1.3181 1.3181 1.1869 0.0246 0.0003 0.0029 0.0074 0.0093 0.1234 0.1234
0.3709 0.3709 0.7773 0.7773 1.0546 0.3511 0.9059 0.9059 0.9408 0.7903
0.7419 0.7419 0.5874 0.5874 0.5189 0.7319 0.6983 0.6983 0.5643 0.6104
0.6104 0.6111 0.6306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.35107507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80843699
PAW double counting = 12572.47060771 -12014.25272910
entropy T*S EENTRO = 0.02527745
eigenvalues EBANDS = -772.65518148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15684288 eV
energy without entropy = -174.18212033 energy(sigma->0) = -174.16526870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.3617395E-02 (-0.8070392E-04)
number of electron 136.0000025 magnetization -0.1277764
augmentation part -6.9123153 magnetization -0.1179329
Broyden mixing:
rms(total) = 0.84244E-01 rms(broyden)= 0.84244E-01
rms(prec ) = 0.88296E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9914
3.3814 3.3814 2.6172 2.6172 1.6422 1.6422 2.0402 1.9043 1.9043 1.7738
1.2410 1.2410 1.0758 1.0758 1.1247 1.1247 0.0245 0.0003 0.0029 0.0074
0.0095 0.1200 0.1490 0.3611 0.3611 0.7828 0.7828 0.3512 0.9284 0.8307
0.7811 0.7811 0.7191 0.7191 0.7238 0.6128 0.6128 0.5287 0.5561 0.6143
0.6143 0.6017 0.6319 0.6244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12459.82789541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81374038
PAW double counting = 12586.50266273 -12028.28206937
entropy T*S EENTRO = 0.02525494
eigenvalues EBANDS = -773.17213259
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.15322549 eV
energy without entropy = -174.17848042 energy(sigma->0) = -174.16164380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) :-0.2227380E+04 (-0.2057768E+04)
number of electron 135.9999243 magnetization -0.1176935
augmentation part -6.8999531 magnetization -0.1683616
Broyden mixing:
rms(total) = 0.64144E+01 rms(broyden)= 0.62178E+01
rms(prec ) = 0.64920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9375
2.7017 2.2090 2.2090 2.2529 1.8357 1.8357 1.9798 1.8156 1.3760 1.3760
1.2009 1.2009 1.2207 1.2207 0.0080 0.0025 0.0025 0.0003 0.0006 0.1264
0.4810 0.4810 0.2187 0.7608 0.7608 0.8803 0.8803 0.8010 0.8010 0.7041
0.7041 0.7116 0.5214 0.5056 0.5585 0.6496 0.6496 0.6194 0.6194 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12459.29416864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82423847
PAW double counting = 12601.63012349 -12043.41921301
entropy T*S EENTRO = 0.02109419
eigenvalues EBANDS = -3001.06112584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2401.53283367 eV
energy without entropy = -2401.55392786 energy(sigma->0) = -2401.53986507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) : 0.2237439E+04 (-0.4833393E+03)
number of electron 135.9999844 magnetization -0.5245688
augmentation part -6.8702501 magnetization -0.5525450
Broyden mixing:
rms(total) = 0.12990E+01 rms(broyden)= 0.32218E+00
rms(prec ) = 0.32428E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9150
2.7017 2.2084 2.2084 2.2367 1.8281 1.8281 1.9915 1.8149 1.3655 1.3655
1.2340 1.2340 1.1973 1.1973 0.4892 0.4892 0.0085 0.0082 0.0004 0.0030
0.0030 0.0022 0.1237 0.2193 0.7674 0.7674 0.8774 0.8774 0.7988 0.7988
0.7075 0.7075 0.5040 0.5240 0.7061 0.5589 0.6528 0.6528 0.6195 0.6195
0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.13988103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.64289435
PAW double counting = 12606.50095656 -12048.28191477
entropy T*S EENTRO = 0.02508127
eigenvalues EBANDS = -767.96995221
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.09390992 eV
energy without entropy = -164.11899120 energy(sigma->0) = -164.10227035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.9096803E+01 (-0.1897441E+01)
number of electron 136.0000004 magnetization -0.3961158
augmentation part -6.9132968 magnetization -0.3649916
Broyden mixing:
rms(total) = 0.26691E+00 rms(broyden)= 0.86836E-01
rms(prec ) = 0.88078E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9053
2.6992 2.2460 2.2460 2.2798 1.8220 1.8220 1.9863 1.8129 1.3593 1.3593
1.2239 1.2239 1.2131 1.2131 0.1850 0.1850 0.0005 0.0026 0.0026 0.0058
0.0058 0.1249 0.5044 0.5044 0.2299 0.7656 0.7656 0.8716 0.8716 0.7999
0.7999 0.7155 0.7155 0.5174 0.5174 0.6976 0.5585 0.6550 0.6550 0.6209
0.6209 0.6182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12456.80820212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42747029
PAW double counting = 12832.01639763 -12273.76223482
entropy T*S EENTRO = 0.02516873
eigenvalues EBANDS = -775.64906674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.19071302 eV
energy without entropy = -173.21588175 energy(sigma->0) = -173.19910259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.7910624E+00 (-0.1296859E+00)
number of electron 136.0000025 magnetization -0.3029785
augmentation part -6.9121536 magnetization -0.2782999
Broyden mixing:
rms(total) = 0.10194E+00 rms(broyden)= 0.87667E-01
rms(prec ) = 0.91416E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
2.7289 2.3466 2.2533 2.2533 1.8237 1.8237 1.9676 1.8086 1.3656 1.3656
0.3885 0.3885 1.2236 1.2236 1.2126 1.2126 0.6177 0.6177 0.0007 0.0028
0.0028 0.0048 0.0062 0.1295 0.2371 0.2805 0.7540 0.7540 0.8771 0.8771
0.8028 0.8028 0.6996 0.6996 0.4947 0.7117 0.5470 0.5470 0.6527 0.6527
0.6198 0.6198 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12458.41012511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78317099
PAW double counting = 12724.09713584 -12165.86512483
entropy T*S EENTRO = 0.02544628
eigenvalues EBANDS = -774.46063123
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98177542 eV
energy without entropy = -174.00722170 energy(sigma->0) = -173.99025752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.3985633E+04 (-0.3718866E+04)
number of electron 136.0188141 magnetization -0.2970540
augmentation part -6.8903337 magnetization -5.0110655
Broyden mixing:
rms(total) = 0.65360E+01 rms(broyden)= 0.63477E+01
rms(prec ) = 0.66179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8883
2.7175 2.3632 2.2616 2.2616 1.8923 1.8923 1.9701 1.7768 1.3316 1.3316
0.3869 0.3869 1.2653 1.2653 1.1745 1.1745 0.6059 0.6059 0.1353 0.0040
0.0040 0.0003 0.0074 0.0042 0.0042 0.2579 0.2579 0.7393 0.7393 0.8894
0.8894 0.8049 0.8049 0.7027 0.7027 0.4946 0.7110 0.6538 0.6538 0.5563
0.5605 0.6201 0.6201 0.6018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12458.52351363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82237909
PAW double counting = 12709.96270944 -12151.72932070
entropy T*S EENTRO = -0.00288919
eigenvalues EBANDS = -4759.91436088
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4159.61505943 eV
energy without entropy = -4159.61217024 energy(sigma->0) = -4159.61409637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.4000172E+04 (-0.4915963E+03)
number of electron 136.0024794 magnetization -0.3693126
augmentation part -6.8319008 magnetization -0.9567812
Broyden mixing:
rms(total) = 0.13759E+01 rms(broyden)= 0.57040E+00
rms(prec ) = 0.57500E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
3.1677 2.1210 1.8371 1.8371 1.3875 1.3875 1.5423 1.4208 1.4208 0.3885
0.3885 1.2674 1.2674 0.7628 0.7628 0.0119 0.0127 0.0073 0.0019 0.0019
0.0001 1.1050 1.1050 0.2036 0.2789 0.6240 0.6240 0.8449 0.8204 0.8204
0.4990 0.7006 0.7006 0.7250 0.6613 0.6613 0.5759 0.6238 0.6238 0.6027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12459.04625336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.62613769
PAW double counting = 12705.27546631 -12147.04028355
entropy T*S EENTRO = 0.00591551
eigenvalues EBANDS = -764.42663719
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.44323536 eV
energy without entropy = -159.44915088 energy(sigma->0) = -159.44520720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.1325560E+02 (-0.5720219E+01)
number of electron 136.0002515 magnetization -0.2689252
augmentation part -6.9075250 magnetization -0.2516738
Broyden mixing:
rms(total) = 0.27089E+00 rms(broyden)= 0.97955E-01
rms(prec ) = 0.10003E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
3.1753 2.1199 1.8130 1.8130 1.3921 1.3921 1.5111 1.5111 1.5402 0.4494
0.4494 1.2853 1.2853 0.7884 0.7884 0.0021 0.0024 0.0024 0.0075 0.0046
0.1738 0.1738 1.0724 1.0724 0.2270 0.3267 0.5860 0.5860 0.8506 0.7855
0.7855 0.7894 0.5021 0.7117 0.7117 0.6661 0.6661 0.5717 0.6031 0.6234
0.6234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12456.60323770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46247710
PAW double counting = 12910.34243548 -12352.06157516
entropy T*S EENTRO = 0.02459502
eigenvalues EBANDS = -775.35326710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.69883195 eV
energy without entropy = -172.72342697 energy(sigma->0) = -172.70703029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.2163933E+01 (-0.6637445E+00)
number of electron 135.9999257 magnetization -0.3248627
augmentation part -6.9074505 magnetization -0.3095845
Broyden mixing:
rms(total) = 0.12275E+00 rms(broyden)= 0.11133E+00
rms(prec ) = 0.11665E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
2.7451 2.0769 1.8451 1.8451 1.4825 1.4825 1.4729 1.4729 1.3536 1.3536
0.4229 0.4229 0.8365 0.8365 1.1264 1.1264 0.3943 0.3943 0.0004 0.0039
0.0039 0.0042 0.0074 0.1386 0.2985 0.2985 0.9854 0.8280 0.8280 0.6260
0.6260 0.8563 0.8011 0.4994 0.7040 0.7040 0.6583 0.6583 0.5698 0.5903
0.6240 0.6240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12457.47625709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82727054
PAW double counting = 12837.48480160 -12279.22257891
entropy T*S EENTRO = 0.02523335
eigenvalues EBANDS = -776.26138795
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.86276493 eV
energy without entropy = -174.88799828 energy(sigma->0) = -174.87117605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.7987438E+00 (-0.7000237E-01)
number of electron 135.9999902 magnetization -0.2804215
augmentation part -6.9074532 magnetization -0.2615081
Broyden mixing:
rms(total) = 0.68242E-01 rms(broyden)= 0.67205E-01
rms(prec ) = 0.70936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
2.8164 2.0715 1.9310 1.9310 1.8726 0.4228 0.4228 0.9905 0.9905 1.5444
1.3603 1.3603 1.4006 1.4006 0.6704 0.6704 1.1411 1.1411 0.0003 0.0049
0.0049 0.0043 0.0074 1.1278 0.2035 0.2035 0.2313 0.4815 0.4815 0.8526
0.8303 0.8303 0.4539 0.7341 0.7008 0.7008 0.5611 0.6530 0.6530 0.5791
0.6429 0.6118 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12457.15218327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84181050
PAW double counting = 12845.14819754 -12286.88497027
entropy T*S EENTRO = 0.02530934
eigenvalues EBANDS = -775.77325854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06402110 eV
energy without entropy = -174.08933044 energy(sigma->0) = -174.07245754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.3331279E-01 (-0.2879580E-02)
number of electron 136.0000015 magnetization -0.2369788
augmentation part -6.9104796 magnetization -0.2206326
Broyden mixing:
rms(total) = 0.65149E-01 rms(broyden)= 0.65110E-01
rms(prec ) = 0.68739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8614
2.9529 2.0366 2.0366 2.0514 1.9258 1.1994 1.1994 1.5502 1.5502 0.4223
0.4223 1.2789 1.2789 1.2954 1.2954 1.1737 1.1737 0.6560 0.6560 0.0004
0.0046 0.0046 0.0074 0.0047 0.2165 0.2165 0.2307 0.5311 0.5311 0.3997
0.8531 0.8194 0.8194 0.5216 0.7540 0.6856 0.6856 0.7190 0.6527 0.6527
0.5827 0.6174 0.6174 0.6193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12458.05297697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84128329
PAW double counting = 12850.43687088 -12292.17674818
entropy T*S EENTRO = 0.02518758
eigenvalues EBANDS = -774.90307850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09733389 eV
energy without entropy = -174.12252146 energy(sigma->0) = -174.10572975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.1073594E+01 (-0.4552855E+00)
number of electron 136.2103263 magnetization -0.0215015
augmentation part -6.9216561 magnetization 0.4691053
Broyden mixing:
rms(total) = 0.95795E-01 rms(broyden)= 0.95640E-01
rms(prec ) = 0.10688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8631
1.9802 1.9802 2.0286 1.6704 1.6704 1.8140 1.5130 1.5130 1.4107 1.4107
0.0092 0.0016 0.0027 0.0027 1.1813 0.1805 0.4562 0.4562 0.7551 0.7551
1.0909 0.9814 0.9814 0.3048 0.3631 0.8227 0.8227 0.8187 0.4699 0.7574
0.6450 0.6450 0.5497 0.7077 0.6735 0.6325 0.6325 0.5951 0.6066 0.6307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12458.44545308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84052681
PAW double counting = 12838.36400021 -12280.10798483
entropy T*S EENTRO = 0.00928925
eigenvalues EBANDS = -775.56494706
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.17092773 eV
energy without entropy = -175.18021698 energy(sigma->0) = -175.17402414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.4904727E+01 (-0.3135831E+00)
number of electron 136.6426800 magnetization -0.0315741
augmentation part -6.9559789 magnetization 0.9221490
Broyden mixing:
rms(total) = 0.14155E+00 rms(broyden)= 0.14104E+00
rms(prec ) = 0.16060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
1.9813 1.9813 2.0257 1.6734 1.6734 1.8136 1.5175 1.5175 1.4056 1.4056
0.0145 0.0001 0.0029 0.0143 0.0143 1.1835 0.1844 0.4496 0.4496 0.7536
0.7536 1.0946 0.9796 0.9796 0.3054 0.3678 0.8224 0.8224 0.8187 0.4705
0.7482 0.6437 0.6437 0.5508 0.7205 0.5949 0.6074 0.6341 0.6341 0.6585
0.6345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12459.75328527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57299833
PAW double counting = 12890.21645174 -12331.99792928
entropy T*S EENTRO = 0.01068857
eigenvalues EBANDS = -779.39327660
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.07565456 eV
energy without entropy = -180.08634313 energy(sigma->0) = -180.07921742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.1509138E+01 ( 0.1211001E+01)
number of electron 136.9670672 magnetization -0.0318111
augmentation part -6.9394852 magnetization 1.2200711
Broyden mixing:
rms(total) = 0.17125E+00 rms(broyden)= 0.17089E+00
rms(prec ) = 0.20674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8238
1.9824 1.9824 2.0255 1.6766 1.6766 1.8096 1.5143 1.5143 1.4038 1.4038
1.1859 0.0241 0.0241 0.0178 0.0178 0.0029 0.0003 0.1856 0.4432 0.4432
0.7590 0.7590 1.0948 0.9834 0.9834 0.3085 0.3759 0.8225 0.8225 0.4708
0.8101 0.7679 0.6423 0.6423 0.5508 0.7161 0.5950 0.6071 0.6320 0.6320
0.6589 0.6325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.35360605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.95191244
PAW double counting = 12901.73414144 -12343.51858134
entropy T*S EENTRO = 0.01311297
eigenvalues EBANDS = -780.92264141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.58479223 eV
energy without entropy = -181.59790520 energy(sigma->0) = -181.58916322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.2872232E+02 (-0.3560598E+01)
number of electron 137.7283468 magnetization -0.0311494
augmentation part -7.0770960 magnetization 2.9100898
Broyden mixing:
rms(total) = 0.36911E+00 rms(broyden)= 0.36851E+00
rms(prec ) = 0.43990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8049
1.9823 1.9823 2.0250 1.6821 1.6821 1.8089 1.5142 1.5142 1.4027 1.4027
0.0242 0.0242 0.0216 0.0216 0.0030 0.0007 0.0007 1.1853 0.1915 0.4390
0.4390 0.7589 0.7589 1.0952 0.3059 0.9766 0.9766 0.3770 0.4720 0.8282
0.8282 0.8147 0.6415 0.6415 0.7534 0.7294 0.5501 0.5948 0.6076 0.6338
0.6338 0.6431 0.6431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.57815140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.47834973
PAW double counting = 12903.36739830 -12345.14802550
entropy T*S EENTRO = -0.01216990
eigenvalues EBANDS = -809.87251330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -210.30711692 eV
energy without entropy = -210.29494702 energy(sigma->0) = -210.30306029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1756793E+03 (-0.4003232E+00)
number of electron 137.7634633 magnetization -0.0311956
augmentation part -7.0979199 magnetization 4.4585233
Broyden mixing:
rms(total) = 0.17255E+01 rms(broyden)= 0.17255E+01
rms(prec ) = 0.17403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7868
1.9819 1.9819 2.0213 1.6841 1.6841 1.8150 1.5131 1.5131 1.4034 1.4034
1.1816 0.0218 0.0218 0.0222 0.0222 0.0030 0.0026 0.0008 0.0008 0.4287
0.4287 0.7626 0.7626 1.0957 0.2452 0.2650 0.9670 0.9670 0.3754 0.8409
0.8409 0.4723 0.8150 0.6417 0.6417 0.7411 0.7411 0.5501 0.5954 0.6073
0.6332 0.6332 0.6447 0.6447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.56623228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.33842335
PAW double counting = 12903.21487979 -12344.99622801
entropy T*S EENTRO = -0.01633360
eigenvalues EBANDS = -986.69880264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.98644549 eV
energy without entropy = -385.97011188 energy(sigma->0) = -385.98100095
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2379378E+02 (-0.1226034E+02)
number of electron 138.1114583 magnetization -0.0422450
augmentation part -7.1587491 magnetization 4.9394131
Broyden mixing:
rms(total) = 0.66839E+00 rms(broyden)= 0.66821E+00
rms(prec ) = 0.73227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7530
1.7136 1.7136 1.9362 1.9362 1.9107 1.7677 1.4326 1.4326 1.1850 1.1850
1.1009 0.7348 0.7348 0.4861 0.4861 0.9119 0.9119 0.8290 0.8290 0.1921
0.3276 0.4715 0.7443 0.7010 0.6503 0.6503 0.6347 0.6347 0.5747 0.5946
0.6111 0.0194 0.0194 0.0237 0.0237 0.0029 0.0030 0.0019 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.56752385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.28434487
PAW double counting = 12903.30165209 -12345.08292982
entropy T*S EENTRO = -0.02009692
eigenvalues EBANDS = -962.95411209
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.19266085 eV
energy without entropy = -362.17256393 energy(sigma->0) = -362.18596188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1752565E+03 (-0.6231060E+02)
number of electron 136.2851354 magnetization -0.0426649
augmentation part -7.1344510 magnetization 3.6630951
Broyden mixing:
rms(total) = 0.28936E+01 rms(broyden)= 0.28932E+01
rms(prec ) = 0.29019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
1.9356 1.9356 1.9102 1.7125 1.7125 1.7718 1.4346 1.4346 1.1860 1.1860
1.1006 0.7381 0.7381 0.4889 0.4889 0.9136 0.9136 0.1892 0.8293 0.8293
0.3281 0.4696 0.7443 0.7008 0.6497 0.6497 0.6346 0.6346 0.5742 0.5945
0.6120 0.0194 0.0194 0.0238 0.0238 0.0028 0.0029 0.0020 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.10489577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.74940205
PAW double counting = 12889.41209078 -12331.19548950
entropy T*S EENTRO = -0.01215948
eigenvalues EBANDS = -1139.21404771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537.44920912 eV
energy without entropy = -537.43704964 energy(sigma->0) = -537.44515596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.6377970E+04 (-0.1282922E+04)
number of electron 135.6048082 magnetization -0.0426406
augmentation part -7.0588089 magnetization 3.3844548
Broyden mixing:
rms(total) = 0.43419E+01 rms(broyden)= 0.43418E+01
rms(prec ) = 0.43534E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7185
1.9382 1.9382 1.9221 1.7206 1.7206 1.7718 1.4328 1.4328 1.1914 1.1914
1.1033 0.7379 0.7379 0.4873 0.4873 0.9130 0.9130 0.1918 0.8314 0.8314
0.3298 0.4700 0.7426 0.7010 0.6380 0.6380 0.6426 0.6426 0.5751 0.5957
0.6121 0.0239 0.0239 0.0192 0.0192 0.0031 0.0021 0.0014 0.0002 0.0002
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.10605697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45167081
PAW double counting = 12888.91906841 -12330.70110487
entropy T*S EENTRO = -0.01078931
eigenvalues EBANDS = -7514.48359294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6915.41945190 eV
energy without entropy = -6915.40866259 energy(sigma->0) = -6915.41585546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2028
total energy-change (2. order) :-0.1112601E+05 (-0.3314266E+04)
number of electron 138.1551168 magnetization -0.0431771
augmentation part -7.2352815 magnetization 3.3408614
Broyden mixing:
rms(total) = 0.39906E+01 rms(broyden)= 0.39899E+01
rms(prec ) = 0.40032E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
1.9378 1.9378 1.9210 1.7157 1.7157 1.7681 1.4312 1.4312 1.1997 1.1997
1.1015 0.7366 0.7366 0.4914 0.4914 0.9133 0.9133 0.8341 0.8341 0.1882
0.3299 0.4653 0.7422 0.7015 0.6369 0.6369 0.6435 0.6435 0.5775 0.5956
0.6117 0.0198 0.0198 0.0239 0.0239 0.0030 0.0021 0.0016 0.0010 0.0009
0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.11468052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.33847405
PAW double counting = 12891.34981107 -12330.58159917
entropy T*S EENTRO = -0.01400343
eigenvalues EBANDS = -18642.14758495
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18041.43183644 eV
energy without entropy = -18041.41783301 energy(sigma->0) = -18041.42716863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.1119879E+06 (-0.1171973E+06)
number of electron 135.4498069 magnetization -0.0391570
augmentation part -7.0240091 magnetization -13.8990083
Broyden mixing:
rms(total) = 0.88980E+01 rms(broyden)= 0.87110E+01
rms(prec ) = 0.90547E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
1.9322 1.9322 1.9176 1.7194 1.7194 1.7738 1.4209 1.4209 1.2104 1.2104
1.0994 0.7452 0.7452 0.9143 0.9143 0.4870 0.4870 0.8408 0.8408 0.1868
0.3306 0.4644 0.7331 0.7021 0.6355 0.6355 0.6474 0.6474 0.5863 0.5863
0.6145 0.0229 0.0229 0.0240 0.0240 0.0031 0.0016 0.0016 0.0016 0.0008
0.0002 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.11541001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.65527295
PAW double counting = 12888.23453063 -12332.92268131
entropy T*S EENTRO = -0.00519751
eigenvalues EBANDS = -130628.26113574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130029.31047229 eV
energy without entropy = -130029.30527478 energy(sigma->0) = -130029.30873979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1264289E+06 (-0.8014604E+03)
number of electron 138.7064438 magnetization -0.0419032
augmentation part -7.3363918 magnetization -4.0965693
Broyden mixing:
rms(total) = 0.41777E+01 rms(broyden)= 0.39212E+01
rms(prec ) = 0.39323E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6336
1.9686 1.6630 1.6630 1.7902 1.7902 1.5914 1.4877 1.3200 1.1156 1.1156
0.5177 0.5177 0.7592 0.7592 0.8521 0.8521 0.3311 0.4579 0.7254 0.6957
0.6957 0.6304 0.6304 0.6011 0.5691 0.1332 0.0285 0.0285 0.0202 0.0202
0.0037 0.0030 0.0022 0.0015 0.0015 0.0004 0.0002 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.27531131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.53111420
PAW double counting = 12882.06818833 -12323.84381777
entropy T*S EENTRO = -0.01163672
eigenvalues EBANDS = -4204.20391224
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3600.38290932 eV
energy without entropy = -3600.37127259 energy(sigma->0) = -3600.37903041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.2912006E+04 (-0.3136132E+02)
number of electron 136.7016501 magnetization -0.0655312
augmentation part -7.2655491 magnetization 1.3965997
Broyden mixing:
rms(total) = 0.16237E+01 rms(broyden)= 0.15975E+01
rms(prec ) = 0.16119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6187
1.6707 1.6707 1.9657 1.7915 1.7915 1.5914 1.4876 1.3199 1.1137 1.1137
0.5152 0.5152 0.7592 0.7592 0.8514 0.8514 0.3303 0.4582 0.7292 0.6930
0.6930 0.5694 0.6303 0.6303 0.6010 0.1417 0.0294 0.0294 0.0223 0.0223
0.0031 0.0031 0.0036 0.0020 0.0020 0.0030 0.0004 0.0003 0.0001 0.0006
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12462.11240464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.15229597
PAW double counting = 12908.07102669 -12349.85292463
entropy T*S EENTRO = -0.00592033
eigenvalues EBANDS = -1289.73882176
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -688.37664604 eV
energy without entropy = -688.37072571 energy(sigma->0) = -688.37467259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.1726246E+05 (-0.4139550E+04)
number of electron 135.3354218 magnetization -0.0660019
augmentation part -7.1170205 magnetization 1.5966989
Broyden mixing:
rms(total) = 0.15367E+02 rms(broyden)= 0.15367E+02
rms(prec ) = 0.15377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
1.9724 1.6714 1.6714 1.7845 1.7845 1.5938 1.4915 1.3216 1.1128 1.1128
0.5148 0.5148 0.7596 0.7596 0.8528 0.8528 0.3303 0.4580 0.7297 0.6927
0.6927 0.5686 0.6301 0.6301 0.6007 0.1417 0.0295 0.0295 0.0222 0.0222
0.0021 0.0034 0.0021 0.0021 0.0027 0.0018 0.0015 0.0007 0.0007 0.0006
0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.73680279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.77395350
PAW double counting = 12918.28963357 -12360.06682760
entropy T*S EENTRO = -0.02132421
eigenvalues EBANDS = -18548.94461487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17950.83919478 eV
energy without entropy = -17950.81787057 energy(sigma->0) = -17950.83208671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) : 0.1352672E+05 (-0.3476078E+03)
number of electron 135.4588251 magnetization -0.0788694
augmentation part -7.3085842 magnetization -0.3929245
Broyden mixing:
rms(total) = 0.43498E+01 rms(broyden)= 0.43497E+01
rms(prec ) = 0.43562E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
1.9655 1.6785 1.6785 1.7876 1.7876 1.5921 1.4966 1.3184 1.1132 1.1132
0.5126 0.5126 0.7573 0.7573 0.8524 0.8524 0.3324 0.4567 0.7301 0.6954
0.6954 0.5671 0.6318 0.6282 0.6007 0.1463 0.0291 0.0291 0.0225 0.0225
0.0068 0.0054 0.0054 0.0025 0.0025 0.0034 0.0029 0.0015 0.0004 0.0003
0.0001 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.40703954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.64794041
PAW double counting = 12914.08981500 -12355.86931364
entropy T*S EENTRO = 0.00814759
eigenvalues EBANDS = -5020.71050852
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4424.12214492 eV
energy without entropy = -4424.13029251 energy(sigma->0) = -4424.12486078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) :-0.9278468E+03 (-0.3686656E+04)
number of electron 133.0689307 magnetization -0.0791446
augmentation part -7.0303012 magnetization -2.7772219
Broyden mixing:
rms(total) = 0.36082E+01 rms(broyden)= 0.36077E+01
rms(prec ) = 0.36644E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
1.6875 1.6875 1.9614 1.7886 1.7886 1.5906 1.4992 1.3146 1.1128 1.1128
0.5122 0.5122 0.7541 0.7541 0.8526 0.8526 0.3323 0.4560 0.7310 0.6953
0.6953 0.5667 0.6007 0.6340 0.6276 0.1473 0.0276 0.0276 0.0230 0.0230
0.0126 0.0126 0.0051 0.0051 0.0037 0.0031 0.0024 0.0024 0.0015 0.0007
0.0002 0.0001 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.94566450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.50003542
PAW double counting = 12906.87034934 -12348.65851621
entropy T*S EENTRO = 0.01629974
eigenvalues EBANDS = -5949.16604184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5351.96891428 eV
energy without entropy = -5351.98521402 energy(sigma->0) = -5351.97434753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) :-0.8640378E+08 (-0.2894746E+08)
number of electron 139.2079462 magnetization -0.0914221
augmentation part -7.2835675 magnetization 15.3464602
Broyden mixing:
rms(total) = 0.11908E+02 rms(broyden)= 0.11905E+02
rms(prec ) = 0.12160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5090
1.8842 1.8842 1.7828 1.5019 1.5019 1.5137 1.1766 0.9616 0.8544 0.8544
0.6001 0.6001 0.7454 0.7454 0.7505 0.6664 0.6297 0.6297 0.4655 0.3054
0.1556 0.0309 0.0309 0.0161 0.0161 0.0142 0.0142 0.0075 0.0053 0.0028
0.0028 0.0030 0.0028 0.0019 0.0017 0.0007 0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.51516269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.41325018
PAW double counting = 12918.07927392 -12358.08158337
entropy T*S EENTRO = 0.00633148
eigenvalues EBANDS = -86409728.35075760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86409131.86045381 eV
energy without entropy =-86409131.86678530 energy(sigma->0) =-86409131.86256431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.8627008E+08 (-0.4214007E+04)
number of electron 135.6760509 magnetization -0.1259652
augmentation part -7.2701904 magnetization -11.1743745
Broyden mixing:
rms(total) = 0.28411E+02 rms(broyden)= 0.28410E+02
rms(prec ) = 0.28417E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
1.8817 1.8817 1.7816 1.5078 1.5078 1.5145 1.1787 0.9532 0.8512 0.8512
0.5968 0.5968 0.7579 0.7579 0.7539 0.4671 0.6257 0.6257 0.6636 0.3036
0.1523 0.0307 0.0307 0.0182 0.0182 0.0143 0.0143 0.0053 0.0053 0.0036
0.0036 0.0032 0.0030 0.0017 0.0015 0.0008 0.0003 0.0003 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12459.48260518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.59078365
PAW double counting = 12874.07538486 -12315.86473766
entropy T*S EENTRO = 0.01669281
eigenvalues EBANDS = -139653.03566203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139048.46701623 eV
energy without entropy = -139048.48370905 energy(sigma->0) = -139048.47258050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) : 0.2133609E+05 (-0.1163220E+06)
number of electron 135.2726790 magnetization -0.0927050
augmentation part -7.4688643 magnetization -0.4186218
Broyden mixing:
rms(total) = 0.56367E+01 rms(broyden)= 0.56365E+01
rms(prec ) = 0.56596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.8772 1.8772 1.7800 1.5080 1.5080 1.5220 1.1826 0.9502 0.8563 0.8563
0.5972 0.5972 0.7549 0.7549 0.7548 0.6632 0.6258 0.6258 0.4642 0.3044
0.1525 0.0299 0.0299 0.0189 0.0189 0.0163 0.0163 0.0115 0.0047 0.0047
0.0036 0.0036 0.0038 0.0029 0.0024 0.0011 0.0007 0.0003 0.0003 0.0001
0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12458.95063486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.21817469
PAW double counting = 12865.22326078 -12307.00479579
entropy T*S EENTRO = -0.00229195
eigenvalues EBANDS = -118311.83477268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117712.37271459 eV
energy without entropy = -117712.37042264 energy(sigma->0) = -117712.37195061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1101785E+06 (-0.1235134E+04)
number of electron 135.0242935 magnetization -0.1108044
augmentation part -7.4678441 magnetization -0.5595798
Broyden mixing:
rms(total) = 0.81968E+01 rms(broyden)= 0.81967E+01
rms(prec ) = 0.82262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4750
1.8774 1.8774 1.7826 1.5126 1.5126 1.5220 1.1887 0.9471 0.8512 0.8512
0.6020 0.6020 0.7562 0.7562 0.7586 0.6620 0.6262 0.6262 0.4675 0.2981
0.1536 0.0297 0.0297 0.0170 0.0189 0.0189 0.0169 0.0169 0.0122 0.0122
0.0032 0.0032 0.0026 0.0026 0.0024 0.0024 0.0010 0.0010 0.0008 0.0002
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.57185673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.73568598
PAW double counting = 12873.10738643 -12314.85682620
entropy T*S EENTRO = 0.02729380
eigenvalues EBANDS = -8131.22650920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7533.84150327 eV
energy without entropy = -7533.86879706 energy(sigma->0) = -7533.85060120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.2076087E+05 (-0.2158184E+03)
number of electron 134.5533676 magnetization -0.0168216
augmentation part -7.6306094 magnetization 0.7764282
Broyden mixing:
rms(total) = 0.43477E+01 rms(broyden)= 0.43476E+01
rms(prec ) = 0.43874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
1.8778 1.8778 1.7919 1.5107 1.5107 1.5206 1.2089 0.8441 0.8441 0.9484
0.5985 0.5985 0.7717 0.7717 0.7584 0.6626 0.6245 0.6245 0.4635 0.3023
0.1468 0.0298 0.0298 0.0263 0.0263 0.0204 0.0181 0.0181 0.0133 0.0133
0.0084 0.0039 0.0039 0.0034 0.0034 0.0031 0.0026 0.0014 0.0006 0.0003
0.0003 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12460.21253827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.04145907
PAW double counting = 12889.51127637 -12331.26247993
entropy T*S EENTRO = -0.01245549
eigenvalues EBANDS = -28892.11353762
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28294.71649942 eV
energy without entropy = -28294.70404392 energy(sigma->0) = -28294.71234759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.2071596E+05 (-0.9876618E+02)
number of electron 133.4823996 magnetization -0.0187112
augmentation part -7.5758369 magnetization -2.4572585
Broyden mixing:
rms(total) = 0.79962E+01 rms(broyden)= 0.79961E+01
rms(prec ) = 0.80107E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3707
1.6844 1.6844 1.6740 1.5986 1.2240 0.7874 0.7874 0.8706 0.8706 0.7960
0.6603 0.5790 0.4165 0.4165 0.3388 0.2028 0.0321 0.0321 0.0222 0.0222
0.0192 0.0192 0.0150 0.0176 0.0176 0.0066 0.0066 0.0057 0.0057 0.0055
0.0026 0.0018 0.0019 0.0015 0.0006 0.0004 0.0004 0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.73501037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.65253198
PAW double counting = 12869.58455432 -12311.21999298
entropy T*S EENTRO = -0.01352188
eigenvalues EBANDS = -8174.13950593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7578.76131422 eV
energy without entropy = -7578.74779234 energy(sigma->0) = -7578.75680693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.1837799E+05 (-0.4824133E+02)
number of electron 133.8631744 magnetization -0.0155033
augmentation part -7.4824636 magnetization -2.2004235
Broyden mixing:
rms(total) = 0.26481E+02 rms(broyden)= 0.26481E+02
rms(prec ) = 0.26486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3619
1.6884 1.6884 1.6754 1.5986 1.2252 0.7863 0.7863 0.8704 0.8704 0.7955
0.6607 0.5780 0.4160 0.4160 0.3383 0.2027 0.0324 0.0324 0.0223 0.0223
0.0192 0.0192 0.0150 0.0173 0.0173 0.0066 0.0066 0.0068 0.0068 0.0037
0.0028 0.0019 0.0019 0.0022 0.0015 0.0006 0.0003 0.0003 0.0003 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.29099951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.94812262
PAW double counting = 12860.11704024 -12301.75294674
entropy T*S EENTRO = -0.02141242
eigenvalues EBANDS = -26551.27129057
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25956.75303702 eV
energy without entropy = -25956.73162460 energy(sigma->0) = -25956.74589954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2436
total energy-change (2. order) :-0.1947215E+11 (-0.1338718E+11)
number of electron 136.1191831 magnetization -0.0156766
augmentation part -7.3072199 magnetization 45.2603869
Broyden mixing:
rms(total) = 0.60065E+02 rms(broyden)= 0.60062E+02
rms(prec ) = 0.60389E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3535
1.6955 1.6955 1.6769 1.5863 1.2237 0.7893 0.7893 0.8738 0.8738 0.8132
0.4013 0.4013 0.6472 0.5764 0.3483 0.2095 0.0325 0.0325 0.0232 0.0232
0.0194 0.0194 0.0166 0.0172 0.0172 0.0067 0.0067 0.0065 0.0065 0.0042
0.0028 0.0022 0.0015 0.0015 0.0015 0.0011 0.0007 0.0002 0.0003 0.0003
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.27833778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.48860313
PAW double counting = 12861.04006500 -12302.01022762
entropy T*S EENTRO = 0.01205620
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.1536544E+11 (-0.1941871E+11)
number of electron 153.0656404 magnetization -0.0268482
augmentation part -8.2494819 magnetization 16.8039011
Broyden mixing:
rms(total) = 0.18638E+03 rms(broyden)= 0.18609E+03
rms(prec ) = 0.18674E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3456
1.6939 1.6939 1.6912 1.5849 1.2194 0.7884 0.7884 0.8719 0.8719 0.8175
0.6473 0.4025 0.4025 0.5765 0.3477 0.2103 0.0326 0.0326 0.0209 0.0229
0.0229 0.0209 0.0209 0.0180 0.0180 0.0086 0.0062 0.0062 0.0046 0.0047
0.0029 0.0023 0.0015 0.0015 0.0015 0.0008 0.0008 0.0004 0.0000 0.0000
0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12461.34205843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.36220337
PAW double counting = 12856.53690565 -12302.76101710
entropy T*S EENTRO = -0.01662170
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) : 0.3483760E+11 (-0.7474368E+04)
number of electron 147.2445196 magnetization 1.8522515
augmentation part -6.6311381 magnetization -20.5252155
Broyden mixing:
rms(total) = 0.26464E+02 rms(broyden)= 0.25193E+02
rms(prec ) = 0.25281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
1.6917 1.6917 1.6913 1.5779 1.2163 0.7936 0.7936 0.8711 0.8711 0.8197
0.6493 0.5777 0.3928 0.3928 0.3542 0.2192 0.0324 0.0324 0.0217 0.0217
0.0178 0.0202 0.0202 0.0173 0.0173 0.0071 0.0071 0.0069 0.0069 0.0040
0.0020 0.0027 0.0018 0.0018 0.0017 0.0017 0.0006 0.0006 0.0004 0.0005
0.0003 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12475.44821095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -169.62648660
PAW double counting = 12855.31635160 -12296.95267125
entropy T*S EENTRO = 0.00803479
eigenvalues EBANDS = -11815.10138316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11143.38967096 eV
energy without entropy = -11143.39770576 energy(sigma->0) = -11143.39234923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) : 0.9226560E+04 (-0.2450368E+03)
number of electron 148.4956956 magnetization 0.5957802
augmentation part -7.1586413 magnetization 10.8773381
Broyden mixing:
rms(total) = 0.97011E+01 rms(broyden)= 0.95664E+01
rms(prec ) = 0.96322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2472
2.1269 1.5842 1.0080 1.0080 0.7778 0.7778 0.6336 0.6336 0.4176 0.2987
0.2987 0.0377 0.0377 0.0306 0.0306 0.0224 0.0224 0.0223 0.0223 0.0206
0.0206 0.0123 0.0118 0.0085 0.0037 0.0037 0.0025 0.0016 0.0016 0.0023
0.0018 0.0018 0.0012 0.0006 0.0006 0.0004 0.0004 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12483.07022263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -231.92136989
PAW double counting = 13010.44469383 -12452.12549269
entropy T*S EENTRO = -0.01733705
eigenvalues EBANDS = -2518.55420702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1916.82924084 eV
energy without entropy = -1916.81190379 energy(sigma->0) = -1916.82346182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.6005051E+06 (-0.2223015E+04)
number of electron 142.7106645 magnetization -1.1144505
augmentation part -7.2907578 magnetization 14.3102478
Broyden mixing:
rms(total) = 0.85274E+01 rms(broyden)= 0.85197E+01
rms(prec ) = 0.85292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2458
2.1252 1.5839 1.0071 1.0071 0.7735 0.7735 0.6239 0.6239 0.4144 0.3055
0.3055 0.0812 0.0812 0.0632 0.0591 0.0591 0.0379 0.0263 0.0263 0.0193
0.0193 0.0152 0.0106 0.0074 0.0074 0.0028 0.0028 0.0023 0.0023 0.0024
0.0021 0.0021 0.0015 0.0011 0.0006 0.0006 0.0003 0.0004 0.0003 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12509.22877990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.44721712
PAW double counting = 13041.53247636 -12483.24703279
entropy T*S EENTRO = 0.00236273
eigenvalues EBANDS = -602994.00148094
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -602421.97497706 eV
energy without entropy = -602421.97733979 energy(sigma->0) = -602421.97576464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.5783480E+06 (-0.2098953E+05)
number of electron 140.7553379 magnetization -1.1201365
augmentation part -7.4558166 magnetization 11.1350189
Broyden mixing:
rms(total) = 0.11836E+02 rms(broyden)= 0.11836E+02
rms(prec ) = 0.11846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2440
2.1253 1.5849 1.0055 1.0055 0.7742 0.7742 0.6262 0.6262 0.4131 0.3066
0.3066 0.1070 0.1092 0.1092 0.0753 0.0501 0.0501 0.0419 0.0259 0.0259
0.0183 0.0183 0.0191 0.0109 0.0107 0.0068 0.0037 0.0037 0.0026 0.0026
0.0023 0.0020 0.0014 0.0014 0.0010 0.0006 0.0006 0.0005 0.0004 0.0003
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12480.86772081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.05377150
PAW double counting = 13301.78065454 -12742.81541748
entropy T*S EENTRO = 0.00636095
eigenvalues EBANDS = -24663.39301229
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24073.92821199 eV
energy without entropy = -24073.93457293 energy(sigma->0) = -24073.93033230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.1353285E+07 (-0.1117050E+07)
number of electron 138.2015986 magnetization -0.8995224
augmentation part -7.1836411 magnetization 11.0848648
Broyden mixing:
rms(total) = 0.26054E+02 rms(broyden)= 0.26054E+02
rms(prec ) = 0.26068E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2381
2.1325 1.5891 1.0056 1.0056 0.7719 0.7719 0.6189 0.6189 0.4087 0.3137
0.3137 0.1061 0.1054 0.1054 0.0732 0.0469 0.0469 0.0351 0.0258 0.0258
0.0233 0.0193 0.0193 0.0140 0.0108 0.0086 0.0031 0.0031 0.0027 0.0027
0.0025 0.0025 0.0015 0.0015 0.0009 0.0009 0.0009 0.0003 0.0003 0.0003
0.0000 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12480.98968832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.32303342
PAW double counting = 13299.07205691 -12740.11344814
entropy T*S EENTRO = -0.00283266
eigenvalues EBANDS = -1377945.41043390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1377359.35268492 eV
energy without entropy = -1377359.34985226 energy(sigma->0) = -1377359.35174070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.1374993E+07 (-0.2339171E+03)
number of electron 139.6100527 magnetization -0.9867499
augmentation part -7.6459760 magnetization 7.0994290
Broyden mixing:
rms(total) = 0.49320E+01 rms(broyden)= 0.49318E+01
rms(prec ) = 0.49480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2361
2.1313 1.5937 1.0066 1.0066 0.7693 0.7693 0.6139 0.6139 0.4084 0.3168
0.3168 0.1213 0.1213 0.1122 0.0787 0.0787 0.0814 0.0493 0.0298 0.0298
0.0223 0.0223 0.0194 0.0194 0.0140 0.0108 0.0068 0.0037 0.0037 0.0041
0.0021 0.0026 0.0017 0.0017 0.0016 0.0016 0.0014 0.0005 0.0005 0.0003
0.0003 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12484.99683561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.91688901
PAW double counting = 13010.06272059 -12450.72211254
entropy T*S EENTRO = -0.01563462
eigenvalues EBANDS = -2945.38078458
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2366.55484117 eV
energy without entropy = -2366.53920655 energy(sigma->0) = -2366.54962963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.7031446E+06 (-0.1949815E+06)
number of electron 138.5123164 magnetization -0.8887115
augmentation part -7.3319730 magnetization 12.5889993
Broyden mixing:
rms(total) = 0.64417E+02 rms(broyden)= 0.64417E+02
rms(prec ) = 0.64426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1254
1.1416 0.8334 0.8334 0.4562 0.4562 0.2772 0.1834 0.1461 0.1461 0.0844
0.0844 0.0609 0.0638 0.0465 0.0338 0.0250 0.0250 0.0195 0.0195 0.0196
0.0138 0.0109 0.0067 0.0067 0.0027 0.0043 0.0033 0.0033 0.0015 0.0015
0.0011 0.0011 0.0010 0.0010 0.0005 0.0005 0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12493.50634386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.96493193
PAW double counting = 13210.23329338 -12651.04782735
entropy T*S EENTRO = -0.00210946
eigenvalues EBANDS = -706083.26868337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -705511.14190797 eV
energy without entropy = -705511.13979852 energy(sigma->0) = -705511.14120482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) : 0.6739083E+06 (-0.2045240E+04)
number of electron 140.4824585 magnetization -0.8984321
augmentation part -7.8318312 magnetization 8.1518433
Broyden mixing:
rms(total) = 0.14494E+02 rms(broyden)= 0.14494E+02
rms(prec ) = 0.14502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1234
1.1416 0.8334 0.8334 0.4567 0.4567 0.2777 0.1807 0.1601 0.1601 0.0982
0.0982 0.0646 0.0630 0.0338 0.0260 0.0260 0.0196 0.0196 0.0211 0.0160
0.0117 0.0117 0.0115 0.0115 0.0031 0.0041 0.0032 0.0032 0.0030 0.0030
0.0018 0.0016 0.0005 0.0005 0.0008 0.0008 0.0005 0.0003 0.0000 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12490.97466965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.57894587
PAW double counting = 12879.10780197 -12320.05041302
entropy T*S EENTRO = -0.03391119
eigenvalues EBANDS = -32175.69928372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31602.81472687 eV
energy without entropy = -31602.78081568 energy(sigma->0) = -31602.80342314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2502
total energy-change (2. order) :-0.1453758E+06 (-0.7288834E+05)
number of electron 145.3744849 magnetization -0.9344442
augmentation part -7.1311136 magnetization 17.0317339
Broyden mixing:
rms(total) = 0.61211E+02 rms(broyden)= 0.61146E+02
rms(prec ) = 0.61503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1215
1.1414 0.8325 0.8325 0.4561 0.4561 0.2776 0.1843 0.1568 0.1568 0.1016
0.1016 0.0723 0.0637 0.0338 0.0332 0.0332 0.0280 0.0280 0.0191 0.0147
0.0133 0.0133 0.0106 0.0070 0.0070 0.0044 0.0044 0.0037 0.0023 0.0023
0.0021 0.0021 0.0014 0.0014 0.0004 0.0004 0.0008 0.0007 0.0003 0.0000
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12491.85650416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.55006295
PAW double counting = 12861.91670261 -12302.94855255
entropy T*S EENTRO = -0.00238791
eigenvalues EBANDS = -177553.54559560
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176978.57170595 eV
energy without entropy = -176978.56931804 energy(sigma->0) = -176978.57090998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.1244351E+07 (-0.1196286E+07)
number of electron 144.7256732 magnetization -0.9294010
augmentation part -7.0333489 magnetization 19.9327828
Broyden mixing:
rms(total) = 0.76434E+02 rms(broyden)= 0.76312E+02
rms(prec ) = 0.76942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1188
1.1404 0.8358 0.8358 0.4562 0.4562 0.2788 0.1606 0.1606 0.1745 0.0867
0.0822 0.0822 0.0687 0.0386 0.0386 0.0339 0.0230 0.0225 0.0225 0.0216
0.0153 0.0122 0.0122 0.0113 0.0057 0.0057 0.0043 0.0043 0.0032 0.0026
0.0026 0.0015 0.0015 0.0015 0.0015 0.0005 0.0005 0.0008 0.0008 0.0002
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12493.27137254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.71301548
PAW double counting = 12877.39752125 -12318.24252424
entropy T*S EENTRO = -0.00970832
eigenvalues EBANDS = -1421922.71957990
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1421329.14398462 eV
energy without entropy = -1421329.13427630 energy(sigma->0) = -1421329.14074851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.1081399E+07 (-0.4857523E+05)
number of electron 145.5365968 magnetization -0.8809265
augmentation part -7.1818997 magnetization 2.6008588
Broyden mixing:
rms(total) = 0.37631E+02 rms(broyden)= 0.37212E+02
rms(prec ) = 0.37271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1180
1.1384 0.8375 0.8375 0.4583 0.4583 0.2728 0.1925 0.1252 0.1252 0.1164
0.1164 0.0965 0.0965 0.0611 0.0334 0.0334 0.0338 0.0212 0.0212 0.0230
0.0158 0.0114 0.0114 0.0109 0.0064 0.0064 0.0043 0.0043 0.0028 0.0031
0.0031 0.0027 0.0016 0.0016 0.0017 0.0017 0.0005 0.0005 0.0008 0.0008
0.0002 0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12498.64011793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -206.85321550
PAW double counting = 12864.89291773 -12305.78145790
entropy T*S EENTRO = 0.00298930
eigenvalues EBANDS = -340542.49514178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -339930.45933146 eV
energy without entropy = -339930.46232076 energy(sigma->0) = -339930.46032790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.5755131E+05 (-0.2678838E+05)
number of electron 144.6075362 magnetization -1.1275373
augmentation part -7.4343192 magnetization 8.8573582
Broyden mixing:
rms(total) = 0.16493E+02 rms(broyden)= 0.16461E+02
rms(prec ) = 0.16467E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0727
0.6242 0.6242 0.2859 0.2859 0.2681 0.2081 0.1283 0.0562 0.0562 0.0576
0.0398 0.0398 0.0330 0.0330 0.0259 0.0259 0.0167 0.0145 0.0145 0.0108
0.0108 0.0109 0.0090 0.0050 0.0050 0.0027 0.0027 0.0026 0.0026 0.0008
0.0008 0.0008 0.0013 0.0010 0.0010 0.0004 0.0004 0.0003 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12492.57200721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.89235885
PAW double counting = 12906.03571598 -12346.76529475
entropy T*S EENTRO = 0.02256057
eigenvalues EBANDS = -282966.39011769
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -282379.14680734 eV
energy without entropy = -282379.16936792 energy(sigma->0) = -282379.15432754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.3080997E+07 (-0.2569186E+04)
number of electron 141.7032041 magnetization -1.3745894
augmentation part -7.4506484 magnetization 13.9984666
Broyden mixing:
rms(total) = 0.16300E+02 rms(broyden)= 0.16299E+02
rms(prec ) = 0.16323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0754
0.6248 0.6248 0.2791 0.2791 0.2678 0.2059 0.1279 0.1374 0.0717 0.0753
0.0753 0.0416 0.0416 0.0325 0.0325 0.0275 0.0275 0.0202 0.0202 0.0168
0.0101 0.0088 0.0063 0.0063 0.0054 0.0054 0.0041 0.0041 0.0031 0.0022
0.0013 0.0013 0.0010 0.0007 0.0007 0.0005 0.0005 0.0003 0.0001 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12491.23119780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.36429508
PAW double counting = 12785.88128562 -12226.61135653
entropy T*S EENTRO = 0.00524199
eigenvalues EBANDS = -3363959.72124016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3363376.62686735 eV
energy without entropy = -3363376.63210934 energy(sigma->0) = -3363376.62861468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2211117E+07 (-0.2169123E+05)
number of electron 138.8249501 magnetization -1.3401904
augmentation part -7.4311240 magnetization 10.9332198
Broyden mixing:
rms(total) = 0.11155E+02 rms(broyden)= 0.11155E+02
rms(prec ) = 0.11193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0842
0.6240 0.6240 0.3237 0.3237 0.2664 0.2197 0.2197 0.2161 0.1281 0.0897
0.0849 0.0849 0.0475 0.0475 0.0302 0.0302 0.0288 0.0222 0.0222 0.0233
0.0161 0.0104 0.0084 0.0084 0.0085 0.0053 0.0053 0.0025 0.0029 0.0021
0.0014 0.0014 0.0010 0.0010 0.0008 0.0008 0.0006 0.0006 0.0003 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12484.04831286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.52276966
PAW double counting = 12599.22751438 -12040.04531417
entropy T*S EENTRO = -0.00133320
eigenvalues EBANDS = -5575078.90869952
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5574493.88422042 eV
energy without entropy = -5574493.88288723 energy(sigma->0) = -5574493.88377602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.2429244E+07 (-0.1489424E+05)
number of electron 136.1773739 magnetization -1.3419775
augmentation part -7.4993223 magnetization 8.7529401
Broyden mixing:
rms(total) = 0.13649E+02 rms(broyden)= 0.13649E+02
rms(prec ) = 0.13688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0846
0.6249 0.6249 0.2938 0.2938 0.2720 0.1610 0.1610 0.1894 0.1506 0.1506
0.1254 0.1254 0.1234 0.0522 0.0522 0.0317 0.0317 0.0253 0.0253 0.0236
0.0236 0.0156 0.0101 0.0085 0.0071 0.0071 0.0055 0.0055 0.0030 0.0019
0.0019 0.0019 0.0009 0.0009 0.0014 0.0006 0.0006 0.0009 0.0007 0.0003
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12478.59429663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.91077511
PAW double counting = 12500.67710009 -11941.50818090
entropy T*S EENTRO = -0.00032358
eigenvalues EBANDS = -3145835.89955398
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3145249.82133550 eV
energy without entropy = -3145249.82101192 energy(sigma->0) = -3145249.82122764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) : 0.1499956E+07 (-0.3660236E+06)
number of electron 134.9399955 magnetization -1.3269596
augmentation part -7.1356673 magnetization 5.8754939
Broyden mixing:
rms(total) = 0.28495E+02 rms(broyden)= 0.28495E+02
rms(prec ) = 0.28522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0829
0.6244 0.6244 0.2968 0.2968 0.2707 0.1638 0.1638 0.1891 0.1490 0.1490
0.1253 0.1253 0.1243 0.0517 0.0517 0.0319 0.0319 0.0256 0.0256 0.0229
0.0229 0.0156 0.0100 0.0085 0.0080 0.0080 0.0056 0.0056 0.0034 0.0027
0.0020 0.0020 0.0015 0.0009 0.0009 0.0011 0.0011 0.0009 0.0009 0.0003
0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12478.69163781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.68264186
PAW double counting = 12481.25216476 -11922.07713678
entropy T*S EENTRO = 0.01589187
eigenvalues EBANDS = -1645877.82173424
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1645293.59039946 eV
energy without entropy = -1645293.60629133 energy(sigma->0) = -1645293.59569675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.3035194E+06 (-0.1670754E+06)
number of electron 136.0336363 magnetization -1.4050376
augmentation part -7.7709885 magnetization 8.9519958
Broyden mixing:
rms(total) = 0.17415E+02 rms(broyden)= 0.17415E+02
rms(prec ) = 0.17463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0516
0.3685 0.3685 0.2133 0.1619 0.1485 0.1485 0.1220 0.1220 0.1024 0.0462
0.0305 0.0305 0.0264 0.0264 0.0248 0.0248 0.0212 0.0155 0.0103 0.0083
0.0076 0.0076 0.0048 0.0048 0.0046 0.0031 0.0025 0.0013 0.0018 0.0008
0.0008 0.0013 0.0010 0.0008 0.0003 0.0003 0.0001 0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12478.80165722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.38524790
PAW double counting = 12480.58634714 -11921.42791611
entropy T*S EENTRO = 0.00977153
eigenvalues EBANDS = -1949395.34055416
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1948812.94456211 eV
energy without entropy = -1948812.95433364 energy(sigma->0) = -1948812.94781929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.8197989E+06 (-0.1700911E+06)
number of electron 134.5016245 magnetization -1.3723148
augmentation part -7.3901605 magnetization 7.4888544
Broyden mixing:
rms(total) = 0.35583E+02 rms(broyden)= 0.35583E+02
rms(prec ) = 0.35645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0515
0.3684 0.3684 0.2112 0.1615 0.1468 0.1468 0.1286 0.1286 0.0931 0.0468
0.0404 0.0404 0.0271 0.0271 0.0251 0.0251 0.0188 0.0171 0.0171 0.0155
0.0106 0.0092 0.0092 0.0048 0.0048 0.0031 0.0032 0.0032 0.0020 0.0020
0.0019 0.0015 0.0010 0.0005 0.0005 0.0005 0.0001 0.0001 0.0001 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12481.72434776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.26265188
PAW double counting = 12881.18301161 -12321.70206316
entropy T*S EENTRO = 0.02762610
eigenvalues EBANDS = -1129594.98471870
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1129014.04844917 eV
energy without entropy = -1129014.07607528 energy(sigma->0) = -1129014.05765788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.8906746E+06 (-0.5593207E+06)
number of electron 134.7181089 magnetization -1.3560218
augmentation part -7.5783752 magnetization 8.0880595
Broyden mixing:
rms(total) = 0.35867E+02 rms(broyden)= 0.35867E+02
rms(prec ) = 0.35940E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0510
0.3711 0.3711 0.2154 0.1575 0.1508 0.1508 0.1286 0.1286 0.0935 0.0520
0.0410 0.0410 0.0267 0.0267 0.0268 0.0268 0.0184 0.0184 0.0139 0.0104
0.0131 0.0100 0.0100 0.0083 0.0050 0.0050 0.0032 0.0028 0.0028 0.0022
0.0022 0.0019 0.0008 0.0015 0.0011 0.0004 0.0004 0.0005 0.0003 0.0001
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12480.31103848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.64944014
PAW double counting = 12873.11494706 -12313.64127547
entropy T*S EENTRO = -0.00080162
eigenvalues EBANDS = -2020268.55594920
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2019688.62886323 eV
energy without entropy = -2019688.62806161 energy(sigma->0) = -2019688.62859603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.1565657E+06 (-0.1453382E+07)
number of electron 136.4837315 magnetization -1.3667974
augmentation part -7.6562102 magnetization 7.0792314
Broyden mixing:
rms(total) = 0.43512E+02 rms(broyden)= 0.43512E+02
rms(prec ) = 0.43564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0503
0.3709 0.3709 0.1996 0.1598 0.1516 0.1516 0.1285 0.1285 0.0918 0.0522
0.0471 0.0471 0.0263 0.0263 0.0279 0.0248 0.0192 0.0192 0.0162 0.0160
0.0160 0.0133 0.0100 0.0094 0.0094 0.0049 0.0049 0.0031 0.0021 0.0021
0.0029 0.0029 0.0019 0.0008 0.0015 0.0011 0.0004 0.0004 0.0005 0.0003
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12480.17246224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40585083
PAW double counting = 12877.03791577 -12317.55481847
entropy T*S EENTRO = -0.00216836
eigenvalues EBANDS = -1863703.28367817
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1863122.96636769 eV
energy without entropy = -1863122.96419934 energy(sigma->0) = -1863122.96564491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.9821308E+06 (-0.5476483E+06)
number of electron 136.6071190 magnetization -1.3241002
augmentation part -8.0971546 magnetization 11.7722697
Broyden mixing:
rms(total) = 0.49326E+02 rms(broyden)= 0.49326E+02
rms(prec ) = 0.49359E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0486
0.3823 0.3823 0.1344 0.1517 0.1517 0.1594 0.1255 0.1255 0.0912 0.0622
0.0485 0.0485 0.0321 0.0265 0.0265 0.0203 0.0225 0.0189 0.0189 0.0158
0.0158 0.0135 0.0100 0.0089 0.0089 0.0056 0.0056 0.0042 0.0032 0.0038
0.0020 0.0020 0.0027 0.0019 0.0014 0.0006 0.0006 0.0010 0.0006 0.0002
0.0000 0.0000 0.0004 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12479.43603573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.80914828
PAW double counting = 12869.99004778 -12311.22780141
entropy T*S EENTRO = 0.00040484
eigenvalues EBANDS = -881575.05684243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -880992.12468062 eV
energy without entropy = -880992.12508546 energy(sigma->0) = -880992.12481557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) : 0.2329310E+04 (-0.6485435E+06)
number of electron 136.9103989 magnetization -1.4398701
augmentation part -8.1335414 magnetization 10.9248480
Broyden mixing:
rms(total) = 0.39002E+02 rms(broyden)= 0.39002E+02
rms(prec ) = 0.39063E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0480
0.3452 0.3452 0.1349 0.1687 0.1687 0.1222 0.1102 0.1102 0.0391 0.0391
0.0335 0.0335 0.0322 0.0271 0.0271 0.0267 0.0267 0.0193 0.0193 0.0159
0.0159 0.0146 0.0094 0.0055 0.0055 0.0044 0.0044 0.0032 0.0024 0.0024
0.0015 0.0009 0.0009 0.0009 0.0009 0.0004 0.0003 0.0003 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12476.88002624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.33454066
PAW double counting = 12871.05473706 -12311.70087084
entropy T*S EENTRO = 0.00342146
eigenvalues EBANDS = -879249.37226337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -878662.81484797 eV
energy without entropy = -878662.81826943 energy(sigma->0) = -878662.81598846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1046356E+06 (-0.2764239E+06)
number of electron 138.5043504 magnetization -1.4232449
augmentation part -7.9925488 magnetization 13.4903536
Broyden mixing:
rms(total) = 0.14994E+03 rms(broyden)= 0.14994E+03
rms(prec ) = 0.14996E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0468
0.3473 0.3473 0.1311 0.1670 0.1670 0.1232 0.1096 0.1096 0.0346 0.0346
0.0335 0.0335 0.0313 0.0313 0.0279 0.0279 0.0309 0.0191 0.0191 0.0153
0.0158 0.0158 0.0093 0.0058 0.0058 0.0042 0.0042 0.0032 0.0025 0.0025
0.0023 0.0025 0.0015 0.0008 0.0008 0.0004 0.0004 0.0003 0.0003 0.0003
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12491.37732090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.12666306
PAW double counting = 12970.82776325 -12411.53244584
entropy T*S EENTRO = -0.01138338
eigenvalues EBANDS = -983870.62962745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983298.43498279 eV
energy without entropy = -983298.42359941 energy(sigma->0) = -983298.43118833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) :-0.5620621E+07 (-0.5241030E+07)
number of electron 137.6383619 magnetization -1.4874936
augmentation part -7.4101142 magnetization 14.1319540
Broyden mixing:
rms(total) = 0.74290E+02 rms(broyden)= 0.74290E+02
rms(prec ) = 0.74360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0465
0.3502 0.3502 0.1325 0.1698 0.1698 0.1212 0.1096 0.1096 0.0342 0.0342
0.0340 0.0340 0.0272 0.0272 0.0279 0.0279 0.0270 0.0270 0.0194 0.0192
0.0192 0.0150 0.0124 0.0095 0.0081 0.0081 0.0072 0.0044 0.0044 0.0031
0.0021 0.0016 0.0016 0.0013 0.0006 0.0006 0.0004 0.0005 0.0005 0.0002
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12489.53878064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.32506684
PAW double counting = 12970.81797902 -12411.49640246
entropy T*S EENTRO = 0.00432605
eigenvalues EBANDS = -6604494.27440342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6603919.39765368 eV
energy without entropy = -6603919.40197973 energy(sigma->0) = -6603919.39909570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.5685990E+07 (-0.1961750E+06)
number of electron 137.1188508 magnetization -1.4996107
augmentation part -7.5160413 magnetization 4.2844516
Broyden mixing:
rms(total) = 0.64983E+02 rms(broyden)= 0.64983E+02
rms(prec ) = 0.65020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0460
0.3489 0.3489 0.1667 0.1667 0.1268 0.1217 0.1111 0.1111 0.0412 0.0412
0.0335 0.0335 0.0306 0.0306 0.0306 0.0280 0.0280 0.0196 0.0195 0.0195
0.0172 0.0172 0.0155 0.0155 0.0079 0.0079 0.0092 0.0082 0.0043 0.0043
0.0029 0.0021 0.0017 0.0017 0.0015 0.0009 0.0009 0.0004 0.0003 0.0003
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12489.21586283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.85836261
PAW double counting = 12966.68413766 -12407.40020655
entropy T*S EENTRO = -0.01192177
eigenvalues EBANDS = -918503.83979805
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -917929.22731954 eV
energy without entropy = -917929.21539777 energy(sigma->0) = -917929.22334562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2162423E+07 (-0.3785123E+06)
number of electron 136.0281629 magnetization -1.2937922
augmentation part -7.2162567 magnetization 16.4859274
Broyden mixing:
rms(total) = 0.83005E+02 rms(broyden)= 0.83005E+02
rms(prec ) = 0.83077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0463
0.3530 0.3530 0.1687 0.1687 0.1097 0.1233 0.1066 0.1066 0.0496 0.0496
0.0348 0.0348 0.0341 0.0317 0.0317 0.0332 0.0332 0.0294 0.0223 0.0211
0.0211 0.0182 0.0182 0.0161 0.0161 0.0101 0.0095 0.0048 0.0048 0.0043
0.0043 0.0037 0.0023 0.0023 0.0015 0.0007 0.0007 0.0008 0.0008 0.0004
0.0004 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12488.32718414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.15713371
PAW double counting = 12918.73551844 -12359.38129730
entropy T*S EENTRO = -0.01634381
eigenvalues EBANDS = -3080927.00043104
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3080351.73217697 eV
energy without entropy = -3080351.71583315 energy(sigma->0) = -3080351.72672903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.5029796E+06 (-0.4980287E+06)
number of electron 137.6163990 magnetization -1.3403676
augmentation part -7.1193069 magnetization 17.5493446
Broyden mixing:
rms(total) = 0.10772E+03 rms(broyden)= 0.10772E+03
rms(prec ) = 0.10779E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0489
0.3523 0.3523 0.1875 0.1282 0.1282 0.1233 0.1233 0.0669 0.0669 0.0433
0.0324 0.0324 0.0340 0.0256 0.0256 0.0250 0.0250 0.0212 0.0212 0.0203
0.0203 0.0165 0.0165 0.0079 0.0079 0.0071 0.0071 0.0093 0.0072 0.0072
0.0045 0.0018 0.0029 0.0020 0.0020 0.0009 0.0009 0.0006 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12485.45922330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.28092417
PAW double counting = 12915.54501533 -12356.19687291
entropy T*S EENTRO = -0.01654418
eigenvalues EBANDS = -3583908.31200964
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3583331.30586426 eV
energy without entropy = -3583331.28932008 energy(sigma->0) = -3583331.30034954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.1531548E+07 (-0.4670264E+07)
number of electron 138.2864701 magnetization -1.3404671
augmentation part -7.2294070 magnetization 13.6959266
Broyden mixing:
rms(total) = 0.10072E+03 rms(broyden)= 0.10072E+03
rms(prec ) = 0.10078E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0493
0.3582 0.3582 0.1760 0.1226 0.1226 0.1455 0.1387 0.0627 0.0627 0.0478
0.0352 0.0315 0.0315 0.0322 0.0322 0.0298 0.0298 0.0244 0.0244 0.0202
0.0202 0.0150 0.0150 0.0131 0.0131 0.0093 0.0071 0.0071 0.0068 0.0068
0.0057 0.0043 0.0043 0.0018 0.0018 0.0001 0.0000 0.0001 0.0012 0.0012
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12488.31691944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.36917940
PAW double counting = 13085.08539133 -12525.67604710
entropy T*S EENTRO = 0.01617087
eigenvalues EBANDS = -5115454.83804442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5114879.68393356 eV
energy without entropy = -5114879.70010443 energy(sigma->0) = -5114879.68932385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.6303993E+06 (-0.1466975E+07)
number of electron 137.8249108 magnetization -1.2975921
augmentation part -7.1750428 magnetization 17.0169751
Broyden mixing:
rms(total) = 0.10615E+03 rms(broyden)= 0.10615E+03
rms(prec ) = 0.10622E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0491
0.3694 0.3694 0.1806 0.1592 0.1355 0.1224 0.1224 0.0589 0.0589 0.0506
0.0362 0.0335 0.0335 0.0317 0.0317 0.0291 0.0291 0.0235 0.0235 0.0182
0.0182 0.0150 0.0150 0.0141 0.0141 0.0078 0.0078 0.0066 0.0066 0.0094
0.0070 0.0070 0.0028 0.0028 0.0029 0.0018 0.0018 0.0012 0.0012 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12488.35298626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.81232195
PAW double counting = 13101.77235751 -12548.27837553
entropy T*S EENTRO = -0.03469364
eigenvalues EBANDS = -4485050.06544347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4484480.35676875 eV
energy without entropy = -4484480.32207511 energy(sigma->0) = -4484480.34520420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.2914284E+07 (-0.6749093E+06)
number of electron 136.5881686 magnetization -1.1349132
augmentation part -6.9969310 magnetization 15.1057480
Broyden mixing:
rms(total) = 0.95602E+02 rms(broyden)= 0.95601E+02
rms(prec ) = 0.95680E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0485
0.3698 0.3698 0.1821 0.1821 0.1199 0.1199 0.1141 0.0529 0.0529 0.0409
0.0362 0.0320 0.0320 0.0318 0.0318 0.0298 0.0298 0.0276 0.0276 0.0282
0.0240 0.0240 0.0201 0.0133 0.0133 0.0112 0.0112 0.0111 0.0090 0.0090
0.0049 0.0032 0.0032 0.0047 0.0035 0.0035 0.0016 0.0016 0.0015 0.0014
0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12493.05445556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.49228602
PAW double counting = 13098.33235534 -12538.90450216
entropy T*S EENTRO = -0.00949917
eigenvalues EBANDS = -1570768.13891125
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1570196.85260421 eV
energy without entropy = -1570196.84310504 energy(sigma->0) = -1570196.84943782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.9578557E+05 (-0.7346270E+06)
number of electron 135.2281438 magnetization -1.0529196
augmentation part -6.9572943 magnetization 26.9196575
Broyden mixing:
rms(total) = 0.12789E+03 rms(broyden)= 0.12789E+03
rms(prec ) = 0.12799E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0480
0.3684 0.3684 0.1975 0.1723 0.1223 0.1223 0.1059 0.0526 0.0526 0.0392
0.0379 0.0369 0.0369 0.0301 0.0301 0.0298 0.0298 0.0266 0.0266 0.0262
0.0262 0.0236 0.0236 0.0228 0.0126 0.0126 0.0114 0.0114 0.0092 0.0090
0.0060 0.0057 0.0057 0.0052 0.0034 0.0034 0.0027 0.0016 0.0016 0.0014
0.0014 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12489.94798669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.97926998
PAW double counting = 13075.95608723 -12516.84959299
entropy T*S EENTRO = -0.00264188
eigenvalues EBANDS = -1666555.01120256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1665982.41991227 eV
energy without entropy = -1665982.41727038 energy(sigma->0) = -1665982.41903164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.6269642E+06 (-0.6076264E+06)
number of electron 136.5119100 magnetization -1.6427402
augmentation part -6.8340714 magnetization 28.8866801
Broyden mixing:
rms(total) = 0.13319E+03 rms(broyden)= 0.13319E+03
rms(prec ) = 0.13331E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0478
0.3064 0.3064 0.1871 0.1871 0.1064 0.1064 0.1001 0.0903 0.0903 0.0314
0.0354 0.0352 0.0352 0.0242 0.0242 0.0256 0.0256 0.0243 0.0243 0.0205
0.0205 0.0171 0.0171 0.0102 0.0080 0.0080 0.0099 0.0099 0.0047 0.0059
0.0047 0.0047 0.0023 0.0018 0.0015 0.0004 0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12494.00197425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.05963509
PAW double counting = 13136.01741289 -12576.56055268
entropy T*S EENTRO = 0.00276503
eigenvalues EBANDS = -1039585.01838883
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1039018.20567832 eV
energy without entropy = -1039018.20844335 energy(sigma->0) = -1039018.20659999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1116293E+07 (-0.1450577E+07)
number of electron 137.6736233 magnetization -1.3741686
augmentation part -6.7046129 magnetization 33.7073128
Broyden mixing:
rms(total) = 0.16150E+03 rms(broyden)= 0.16150E+03
rms(prec ) = 0.16163E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0477
0.3061 0.3061 0.2072 0.1649 0.1192 0.1192 0.1087 0.0807 0.0807 0.0381
0.0385 0.0385 0.0322 0.0264 0.0264 0.0247 0.0247 0.0229 0.0229 0.0188
0.0188 0.0195 0.0195 0.0175 0.0115 0.0100 0.0100 0.0082 0.0082 0.0058
0.0047 0.0047 0.0046 0.0015 0.0023 0.0018 0.0004 0.0002 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12499.84641158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.56899857
PAW double counting = 13066.76506792 -12507.32475637
entropy T*S EENTRO = -0.00535767
eigenvalues EBANDS = -2155875.13260148
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2155311.69836313 eV
energy without entropy = -2155311.69300546 energy(sigma->0) = -2155311.69657724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.3863951E+07 (-0.5343855E+07)
number of electron 137.7737387 magnetization -1.3842737
augmentation part -6.4592258 magnetization 39.5458902
Broyden mixing:
rms(total) = 0.19030E+03 rms(broyden)= 0.19030E+03
rms(prec ) = 0.19043E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0470
0.3075 0.3075 0.2118 0.1527 0.1213 0.1213 0.1067 0.0782 0.0782 0.0417
0.0417 0.0303 0.0303 0.0280 0.0291 0.0268 0.0268 0.0217 0.0217 0.0216
0.0216 0.0199 0.0199 0.0194 0.0194 0.0119 0.0102 0.0085 0.0066 0.0059
0.0059 0.0060 0.0042 0.0042 0.0023 0.0018 0.0015 0.0003 0.0004 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12503.37175120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.81526786
PAW double counting = 13136.86856402 -12577.35220769
entropy T*S EENTRO = -0.00008454
eigenvalues EBANDS = -6019823.60001944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6019262.85607210 eV
energy without entropy = -6019262.85598756 energy(sigma->0) = -6019262.85604392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) : 0.3240670E+06 (-0.4077479E+07)
number of electron 137.3215123 magnetization -1.4021992
augmentation part -6.0961859 magnetization 34.8834649
Broyden mixing:
rms(total) = 0.19246E+03 rms(broyden)= 0.19246E+03
rms(prec ) = 0.19260E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0469
0.3113 0.3113 0.2149 0.1513 0.1237 0.1237 0.1068 0.0807 0.0807 0.0443
0.0393 0.0393 0.0329 0.0329 0.0290 0.0237 0.0237 0.0258 0.0258 0.0265
0.0265 0.0176 0.0176 0.0152 0.0152 0.0156 0.0100 0.0075 0.0075 0.0071
0.0057 0.0057 0.0043 0.0043 0.0034 0.0023 0.0017 0.0015 0.0003 0.0005
0.0001 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12505.30352890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.76157813
PAW double counting = 13163.24870590 -12603.73322587
entropy T*S EENTRO = 0.00321759
eigenvalues EBANDS = -5695754.73817603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5695195.86989082 eV
energy without entropy = -5695195.87310841 energy(sigma->0) = -5695195.87096335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1517312E+07 (-0.6763440E+07)
number of electron 137.2527286 magnetization -1.3956452
augmentation part -6.0355138 magnetization 35.7244489
Broyden mixing:
rms(total) = 0.19821E+03 rms(broyden)= 0.19821E+03
rms(prec ) = 0.19835E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0469
0.3080 0.3080 0.2157 0.1496 0.1385 0.1385 0.1088 0.0845 0.0845 0.0512
0.0428 0.0428 0.0359 0.0359 0.0287 0.0258 0.0258 0.0233 0.0233 0.0206
0.0206 0.0186 0.0186 0.0143 0.0143 0.0137 0.0108 0.0087 0.0077 0.0077
0.0073 0.0073 0.0049 0.0049 0.0043 0.0023 0.0016 0.0015 0.0009 0.0009
0.0003 0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12504.32418991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.37864568
PAW double counting = 13144.78154398 -12585.30937867
entropy T*S EENTRO = 0.00222106
eigenvalues EBANDS = -7213066.57337932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7212507.38713393 eV
energy without entropy = -7212507.38935500 energy(sigma->0) = -7212507.38787429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 2511
total energy-change (2. order) :-0.6702476E+07 (-0.1328223E+08)
number of electron 136.8807416 magnetization -1.4118371
augmentation part -5.9079965 magnetization 34.2544585
Broyden mixing:
rms(total) = 0.22224E+03 rms(broyden)= 0.22224E+03
rms(prec ) = 0.22237E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0431
0.2533 0.2533 0.1909 0.1909 0.1274 0.1274 0.1016 0.0405 0.0405 0.0374
0.0374 0.0291 0.0291 0.0251 0.0277 0.0234 0.0234 0.0197 0.0197 0.0164
0.0164 0.0141 0.0128 0.0128 0.0098 0.0108 0.0063 0.0063 0.0048 0.0032
0.0032 0.0026 0.0023 0.0023 0.0013 0.0006 0.0006 0.0004 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12504.28077899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.51620900
PAW double counting = 13142.95981161 -12583.49576555
entropy T*S EENTRO = 0.00230193
eigenvalues EBANDS = -13915542.66878534
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13914983.58473073 eV
energy without entropy =-13914983.58703266 energy(sigma->0) =-13914983.58549804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 2358
total energy-change (2. order) : 0.6486840E+07 (-0.6853805E+07)
number of electron 137.3280767 magnetization -1.4397626
augmentation part -6.0702141 magnetization 27.3623184
Broyden mixing:
rms(total) = 0.19932E+03 rms(broyden)= 0.19931E+03
rms(prec ) = 0.19945E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0431
0.2582 0.2582 0.1864 0.1864 0.1354 0.1354 0.1014 0.0467 0.0467 0.0374
0.0374 0.0279 0.0279 0.0270 0.0223 0.0223 0.0234 0.0203 0.0203 0.0152
0.0152 0.0140 0.0140 0.0138 0.0138 0.0118 0.0110 0.0060 0.0060 0.0048
0.0038 0.0038 0.0025 0.0025 0.0022 0.0022 0.0007 0.0007 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8978.32690691
-Hartree energ DENC = -12525.83311270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.54038718
PAW double counting = 13323.58747526 -12756.71353974
entropy T*S EENTRO = -0.00513512
eigenvalues EBANDS = -7428688.22192820
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7428143.31193306 eV
energy without entropy = -7428143.30679795 energy(sigma->0) = -7428143.31022136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
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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 = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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