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 13:44:40
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 0.850 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 2.37 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- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.957 0.421 0.518- 8 2.33 13 2.37 24 2.40 11 2.42 9 2.61
7 0.081 0.333 0.137- 21 2.34 5 2.35 4 2.35 3 2.37
8 0.198 0.407 0.390- 3 2.31 6 2.33 22 2.38 18 2.60 4 2.66
9 0.831 0.545 0.521- 11 2.36 27 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 0.510 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 0.955- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.138 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 0.121- 19 2.31 30 2.32 3 2.35 23 2.48
18 0.363 0.292 0.421- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.690 0.484 0.209- 17 2.31 1 2.31 24 2.34
20 0.643 0.313 0.341- 18 2.35 23 2.35 24 2.38 2 2.43
21 0.324 0.316 0.009- 7 2.34 26 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 2.49
23 0.561 0.346 0.141- 5 2.34 20 2.35 21 2.38 17 2.48
24 0.692 0.429 0.400- 19 2.34 22 2.38 20 2.38 6 2.40
25 0.319 0.555 0.551- 35 1.80 11 2.43 22 2.49 27 2.55
26 0.273 0.231 0.864- 21 2.34 12 2.34 28 2.40 15 2.50
27 0.600 0.517 0.656- 35 1.67 32 2.36 9 2.36 22 2.47 25 2.55
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 2.32 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 0.816- 30 2.32 14 2.35 27 2.36 31 2.38
33 0.654 0.705 0.623- 34 0.73
34 0.672 0.718 0.561- 33 0.73
35 0.459 0.580 0.677- 27 1.67 25 1.80
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)
0.930862380 0.527970670 0.108057380
0.849638510 0.232512630 0.427879390
0.136905880 0.447557910 0.194865170
0.092542900 0.282089910 0.332525680
0.817962010 0.332883000 0.026368060
0.956540540 0.421108010 0.518147330
0.081316650 0.333153520 0.136822390
0.198448170 0.406813170 0.390148660
0.831340660 0.544727050 0.521494270
0.771306990 0.243654790 0.882645710
0.061104180 0.510426120 0.652929870
0.012922620 0.205110970 0.760918150
0.902125780 0.309783870 0.592638210
0.864302300 0.443828140 0.955444060
0.137581140 0.323217020 0.736824150
0.098270590 0.434371700 0.819305000
0.424040510 0.459483320 0.121428740
0.362580860 0.292433930 0.421103940
0.690427170 0.484324720 0.209342770
0.642583350 0.313448330 0.341403400
0.323908290 0.316486840 0.009471670
0.435079120 0.438320610 0.521114300
0.561052170 0.345932890 0.140777280
0.692481390 0.428594150 0.400303650
0.318937390 0.555324060 0.551232120
0.273384570 0.230911360 0.863922530
0.600042260 0.516552090 0.656453840
0.537875590 0.208957390 0.751407660
0.396357850 0.328772000 0.624032710
0.368029470 0.425607720 0.919839540
0.669853070 0.325703750 0.727140850
0.630760670 0.435728000 0.815508490
0.653893190 0.705070980 0.622886880
0.671752010 0.717690730 0.560572730
0.459250080 0.580120780 0.676935690
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)
0.93086238 0.52797067 0.10805738
0.84963851 0.23251263 0.42787939
0.13690588 0.44755791 0.19486517
0.09254290 0.28208991 0.33252568
0.81796201 0.33288300 0.02636806
0.95654054 0.42110801 0.51814733
0.08131665 0.33315352 0.13682239
0.19844817 0.40681317 0.39014866
0.83134066 0.54472705 0.52149427
0.77130699 0.24365479 0.88264571
0.06110418 0.51042612 0.65292987
0.01292262 0.20511097 0.76091815
0.90212578 0.30978387 0.59263821
0.86430230 0.44382814 0.95544406
0.13758114 0.32321702 0.73682415
0.09827059 0.43437170 0.81930500
0.42404051 0.45948332 0.12142874
0.36258086 0.29243393 0.42110394
0.69042717 0.48432472 0.20934277
0.64258335 0.31344833 0.34140340
0.32390829 0.31648684 0.00947167
0.43507912 0.43832061 0.52111430
0.56105217 0.34593289 0.14077728
0.69248139 0.42859415 0.40030365
0.31893739 0.55532406 0.55123212
0.27338457 0.23091136 0.86392253
0.60004226 0.51655209 0.65645384
0.53787559 0.20895739 0.75140766
0.39635785 0.32877200 0.62403271
0.36802947 0.42560772 0.91983954
0.66985307 0.32570375 0.72714085
0.63076067 0.43572800 0.81550849
0.65389319 0.70507098 0.62288688
0.67175201 0.71769073 0.56057273
0.45925008 0.58012078 0.67693569
position of ions in cartesian coordinates (Angst):
7.13329150 10.38154008 1.17104592
6.51086487 4.57191909 4.63704020
1.04912345 8.80037594 2.11180451
0.70916550 5.54676211 3.60366725
6.26812468 6.54551172 0.28575752
7.33006581 8.28028891 5.61529733
0.62313762 6.55083098 1.48277981
1.52072817 7.99920804 4.22814247
6.37064661 10.71102246 5.65156899
5.91060260 4.79100850 9.56546105
0.46824744 10.03655984 7.07597076
0.09902733 4.03311751 8.24626783
6.91308006 6.09131121 6.42257437
6.62323496 8.72703710 10.35439569
1.05429803 6.35544859 7.98515489
0.75305736 8.54109417 8.87902130
3.24946483 9.03486647 1.31595483
2.77849339 5.75015761 4.56361288
5.29081245 9.52332540 2.26870203
4.92418047 6.16336586 3.69987741
2.48214162 6.22311238 0.10264695
3.33405480 8.61874199 5.64745116
4.29939888 6.80211301 1.52563999
5.30655414 8.42748963 4.33819473
2.44404911 10.91939252 5.97384580
2.09497330 4.54043316 9.36255308
4.59818384 10.15701540 7.11416094
4.12179443 4.10875006 8.14320018
3.03732984 6.46467671 6.76280473
2.82024663 8.36876716 9.96854025
5.13315106 6.40434541 7.88021445
4.83358209 8.56776324 8.83787754
5.01084890 13.86388119 6.75038707
5.14770283 14.11202459 6.07507242
3.51927929 11.40697291 7.33612808
--------------------------------------------------------------------------------------------------------
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 254500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. 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 1361
Maximum index for augmentation-charges 1469 (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) : 0.5982133E+03 (-0.3890891E+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 = 8970.56722277
-Hartree energ DENC = -12252.69716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21417195
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00270961
eigenvalues EBANDS = -196.89792656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 598.21331686 eV
energy without entropy = 598.21602647 energy(sigma->0) = 598.21422006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6873859E+03 (-0.6531075E+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 = 8970.56722277
-Hartree energ DENC = -12252.69716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21417195
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00159840
eigenvalues EBANDS = -884.28493046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.17257583 eV
energy without entropy = -89.17097743 energy(sigma->0) = -89.17204303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7326634E+02 (-0.7149151E+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 = 8970.56722277
-Hartree energ DENC = -12252.69716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21417195
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02223210
eigenvalues EBANDS = -957.53063623
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.43891531 eV
energy without entropy = -162.41668320 energy(sigma->0) = -162.43150461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2995900E+01 (-0.2977155E+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 = 8970.56722277
-Hartree energ DENC = -12252.69716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21417195
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02400707
eigenvalues EBANDS = -960.52476159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.43481563 eV
energy without entropy = -165.41080856 energy(sigma->0) = -165.42681327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1498419E+00 (-0.1497543E+00)
number of electron 136.0000017 magnetization 30.2848900
augmentation part -6.9922688 magnetization 27.1450294
Broyden mixing:
rms(total) = 0.25336E+01 rms(broyden)= 0.25334E+01
rms(prec ) = 0.26724E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12252.69716600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21417195
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02402762
eigenvalues EBANDS = -960.67458294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.58465753 eV
energy without entropy = -165.56062991 energy(sigma->0) = -165.57664832
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) :-0.1252176E+05 (-0.1193168E+05)
number of electron 136.0000045 magnetization 30.2015575
augmentation part -6.6341553 magnetization 21.5828256
Broyden mixing:
rms(total) = 0.11932E+02 rms(broyden)= 0.11810E+02
rms(prec ) = 0.12393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0147
0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12361.47754988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.95918004
PAW double counting = 6197.65168256 -5638.69205971
entropy T*S EENTRO = -0.01597835
eigenvalues EBANDS = -13389.50240204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12687.34047699 eV
energy without entropy = -12687.32449864 energy(sigma->0) = -12687.33515087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) : 0.1643826E+04 (-0.1126293E+05)
number of electron 136.0000053 magnetization 29.9874124
augmentation part -6.6857693 magnetization 27.8775190
Broyden mixing:
rms(total) = 0.76302E+01 rms(broyden)= 0.73619E+01
rms(prec ) = 0.76331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0362
0.0409 0.0315
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12357.83792340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.11733449
PAW double counting = 6359.44904982 -5800.88093182
entropy T*S EENTRO = 0.00610754
eigenvalues EBANDS = -11757.78805558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11043.51407745 eV
energy without entropy = -11043.52018499 energy(sigma->0) = -11043.51611330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) : 0.1093368E+05 (-0.4956097E+03)
number of electron 136.0000010 magnetization 26.6463090
augmentation part -6.9293003 magnetization 26.9908554
Broyden mixing:
rms(total) = 0.26666E+01 rms(broyden)= 0.23826E+01
rms(prec ) = 0.24102E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2352
0.6309 0.0373 0.0373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12355.08324926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.14185030
PAW double counting = 6602.25553804 -6042.66136562
entropy T*S EENTRO = -0.00714084
eigenvalues EBANDS = -822.84618559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -109.82924311 eV
energy without entropy = -109.82210227 energy(sigma->0) = -109.82686283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.2320281E+02 (-0.2068067E+02)
number of electron 136.0000010 magnetization 21.5363186
augmentation part -7.0321602 magnetization 20.2026876
Broyden mixing:
rms(total) = 0.15877E+01 rms(broyden)= 0.15695E+01
rms(prec ) = 0.16079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4454
1.2154 0.4890 0.0342 0.0433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12378.33044491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.08683480
PAW double counting = 9675.88504263 -9116.02137427
entropy T*S EENTRO = -0.00948530
eigenvalues EBANDS = -826.12396337
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.03204956 eV
energy without entropy = -133.02256426 energy(sigma->0) = -133.02888780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2278074E+01 (-0.2466090E+02)
number of electron 136.0000014 magnetization 18.9347793
augmentation part -7.0862436 magnetization 16.5238270
Broyden mixing:
rms(total) = 0.10862E+01 rms(broyden)= 0.10848E+01
rms(prec ) = 0.11413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
1.3580 0.5841 0.5841 0.0341 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12432.38464705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.41984322
PAW double counting = 12959.23820965 -12409.93606112
entropy T*S EENTRO = -0.02238447
eigenvalues EBANDS = -761.88426024
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -130.75397599 eV
energy without entropy = -130.73159152 energy(sigma->0) = -130.74651450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.1090951E+02 (-0.1166102E+02)
number of electron 136.0000011 magnetization 16.0882332
augmentation part -6.9936103 magnetization 14.5660493
Broyden mixing:
rms(total) = 0.94284E+00 rms(broyden)= 0.94265E+00
rms(prec ) = 0.97674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6054
1.6774 0.8667 0.0341 0.0435 0.5053 0.5053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12461.21803561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.68007099
PAW double counting = 13969.20585551 -13411.17906045
entropy T*S EENTRO = -0.02220991
eigenvalues EBANDS = -749.42497412
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.66348510 eV
energy without entropy = -141.64127519 energy(sigma->0) = -141.65608180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.4950339E+01 (-0.7029929E+00)
number of electron 136.0000010 magnetization 12.6210483
augmentation part -6.9640582 magnetization 11.5170440
Broyden mixing:
rms(total) = 0.83466E+00 rms(broyden)= 0.83460E+00
rms(prec ) = 0.86365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6654
1.8687 0.0341 0.0435 0.8314 0.8314 0.5246 0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12482.06557875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.38569047
PAW double counting = 14133.80052413 -13575.63329824
entropy T*S EENTRO = -0.00694059
eigenvalues EBANDS = -731.97785106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.61382452 eV
energy without entropy = -146.60688392 energy(sigma->0) = -146.61151099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2010
total energy-change (2. order) :-0.3845628E+01 (-0.3825431E+00)
number of electron 136.0000010 magnetization 6.1161273
augmentation part -6.9563031 magnetization 5.5289029
Broyden mixing:
rms(total) = 0.64553E+00 rms(broyden)= 0.64552E+00
rms(prec ) = 0.66635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9018
2.9241 1.6614 0.0341 0.0435 0.8657 0.5644 0.5644 0.5565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12500.53566223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.20711681
PAW double counting = 13900.13011625 -13342.45999226
entropy T*S EENTRO = 0.00075348
eigenvalues EBANDS = -714.04256134
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.45945244 eV
energy without entropy = -150.46020592 energy(sigma->0) = -150.45970360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) :-0.3115689E+01 (-0.7610331E+02)
number of electron 136.0000015 magnetization 5.8287393
augmentation part -6.9689278 magnetization 3.8761912
Broyden mixing:
rms(total) = 0.81684E+00 rms(broyden)= 0.81647E+00
rms(prec ) = 0.93540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8563
3.0523 1.7024 0.0341 0.0435 0.7863 0.5900 0.5900 0.5058 0.4018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12521.95586220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.80058088
PAW double counting = 12941.10886867 -12389.82005646
entropy T*S EENTRO = 0.00029816
eigenvalues EBANDS = -683.76281881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.57514106 eV
energy without entropy = -153.57543921 energy(sigma->0) = -153.57524044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2445
total energy-change (2. order) :-0.9320286E+01 (-0.6666010E+01)
number of electron 136.0000011 magnetization 4.1506447
augmentation part -6.8982154 magnetization 4.2478926
Broyden mixing:
rms(total) = 0.55968E+00 rms(broyden)= 0.55934E+00
rms(prec ) = 0.59475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
3.7129 1.8828 0.0341 0.0435 0.6915 0.6915 0.6172 0.5213 0.5213 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12523.67108718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.96841458
PAW double counting = 13084.69675523 -12526.60573138
entropy T*S EENTRO = 0.02375223
eigenvalues EBANDS = -697.02571157
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.89542680 eV
energy without entropy = -162.91917902 energy(sigma->0) = -162.90334421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.6148824E+01 (-0.1931768E+01)
number of electron 136.0000010 magnetization 2.9653310
augmentation part -6.8852105 magnetization 3.0687485
Broyden mixing:
rms(total) = 0.48044E+00 rms(broyden)= 0.48031E+00
rms(prec ) = 0.50358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9222
4.0493 2.0366 0.8583 0.8583 0.0341 0.0435 0.5177 0.5177 0.5056 0.3615
0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12521.82874130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.92970675
PAW double counting = 12856.36827670 -12298.17033291
entropy T*S EENTRO = 0.02789853
eigenvalues EBANDS = -703.16665593
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.04425120 eV
energy without entropy = -169.07214972 energy(sigma->0) = -169.05355071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.1705266E+01 (-0.2334249E+00)
number of electron 136.0000010 magnetization 2.0794147
augmentation part -6.8850851 magnetization 2.0651834
Broyden mixing:
rms(total) = 0.40193E+00 rms(broyden)= 0.40192E+00
rms(prec ) = 0.42705E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0116
5.1055 2.1614 0.9651 0.9651 0.0341 0.0435 0.5050 0.5050 0.5336 0.5336
0.4876 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12516.54511281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.51481751
PAW double counting = 12652.61861352 -12094.45220776
entropy T*S EENTRO = 0.02695019
eigenvalues EBANDS = -708.53795336
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.74951726 eV
energy without entropy = -170.77646745 energy(sigma->0) = -170.75850066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.4899165E+00 (-0.1290563E+01)
number of electron 136.0000011 magnetization 1.9988967
augmentation part -6.8905133 magnetization 1.9545014
Broyden mixing:
rms(total) = 0.43351E+00 rms(broyden)= 0.43335E+00
rms(prec ) = 0.44952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
5.0884 2.1284 1.0291 1.0291 0.0341 0.0435 0.5289 0.5289 0.6163 0.5565
0.5565 0.3057 0.1763
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12510.31502781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.69841722
PAW double counting = 12599.51861440 -12041.39460734
entropy T*S EENTRO = 0.02695697
eigenvalues EBANDS = -713.05213022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.25960076 eV
energy without entropy = -170.28655773 energy(sigma->0) = -170.26858642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.3278204E+00 (-0.1941819E+01)
number of electron 136.0000011 magnetization 1.5936999
augmentation part -6.8945020 magnetization 1.5478228
Broyden mixing:
rms(total) = 0.35352E+00 rms(broyden)= 0.35328E+00
rms(prec ) = 0.38172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0099
5.3348 2.1182 1.3329 1.0898 0.0341 0.0435 0.7326 0.7326 0.5874 0.5874
0.5172 0.5172 0.3341 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12504.86682318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.16216537
PAW double counting = 12635.63552710 -12077.38394911
entropy T*S EENTRO = 0.02716669
eigenvalues EBANDS = -718.49218778
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.58742117 eV
energy without entropy = -170.61458786 energy(sigma->0) = -170.59647674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.2832958E+01 (-0.4545712E+00)
number of electron 136.0000010 magnetization 1.1412744
augmentation part -6.8984377 magnetization 1.0990965
Broyden mixing:
rms(total) = 0.35144E+00 rms(broyden)= 0.35142E+00
rms(prec ) = 0.37308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0503
5.9484 2.3017 1.9704 0.9790 0.0341 0.0435 0.7133 0.7133 0.5347 0.5347
0.5033 0.5033 0.4650 0.3331 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12493.81610759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.75475811
PAW double counting = 12671.59217188 -12113.14935231
entropy T*S EENTRO = 0.02679455
eigenvalues EBANDS = -731.97413857
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.42037967 eV
energy without entropy = -173.44717423 energy(sigma->0) = -173.42931119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.2943041E+01 (-0.5988584E+00)
number of electron 136.0000009 magnetization 1.1019779
augmentation part -6.8981252 magnetization 1.0619873
Broyden mixing:
rms(total) = 0.46328E+00 rms(broyden)= 0.46310E+00
rms(prec ) = 0.48164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9847
5.9507 2.3217 1.9235 1.0060 0.6989 0.6989 0.0341 0.0435 0.5066 0.5066
0.4800 0.4800 0.4302 0.3399 0.1778 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12488.55628102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14644361
PAW double counting = 12638.01022879 -12079.70988098
entropy T*S EENTRO = 0.02690321
eigenvalues EBANDS = -739.64295745
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.36342059 eV
energy without entropy = -176.39032380 energy(sigma->0) = -176.37238833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) : 0.2181634E+01 (-0.5903625E+00)
number of electron 136.0000010 magnetization 0.6354283
augmentation part -6.9010976 magnetization 0.5992058
Broyden mixing:
rms(total) = 0.35462E+00 rms(broyden)= 0.35451E+00
rms(prec ) = 0.37694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0403
6.2017 2.2186 2.1144 1.1144 0.7002 0.7002 0.0341 0.0435 0.7208 0.7208
0.6072 0.6072 0.5664 0.4525 0.3887 0.3163 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12489.19514229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19041769
PAW double counting = 12604.75769632 -12046.55148444
entropy T*S EENTRO = 0.02706969
eigenvalues EBANDS = -736.68451894
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.18178689 eV
energy without entropy = -174.20885657 energy(sigma->0) = -174.19081011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2070
total energy-change (2. order) :-0.7174105E+03 (-0.6465393E+03)
number of electron 136.0000019 magnetization 0.6401819
augmentation part -6.7831337 magnetization 2.0126562
Broyden mixing:
rms(total) = 0.69855E+01 rms(broyden)= 0.68993E+01
rms(prec ) = 0.71902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9835
6.1944 2.1786 2.1786 1.1296 0.6964 0.6964 0.7238 0.7238 0.0341 0.0435
0.5953 0.5953 0.5746 0.4321 0.4087 0.3180 0.1776 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12485.16733704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46725142
PAW double counting = 12557.81144753 -11999.69022858
entropy T*S EENTRO = -0.02869362
eigenvalues EBANDS = -1457.70525307
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -891.59230573 eV
energy without entropy = -891.56361212 energy(sigma->0) = -891.58274119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.7250017E+03 (-0.3549598E+03)
number of electron 136.0000011 magnetization 0.6028197
augmentation part -6.8623195 magnetization 0.5515255
Broyden mixing:
rms(total) = 0.97716E+00 rms(broyden)= 0.43565E+00
rms(prec ) = 0.44606E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
6.1876 2.2031 2.2031 1.1245 0.6965 0.6965 0.7261 0.7261 0.5868 0.5868
0.5847 0.0435 0.0341 0.4181 0.4181 0.3171 0.1777 0.0190 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12485.28316376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.23687164
PAW double counting = 12563.08801616 -12005.02739924
entropy T*S EENTRO = 0.02709624
eigenvalues EBANDS = -735.81328615
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.59059793 eV
energy without entropy = -166.61769417 energy(sigma->0) = -166.59963001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.1757290E+05 (-0.1616994E+05)
number of electron 136.0000041 magnetization 0.6039656
augmentation part -6.6497171 magnetization 2.2552508
Broyden mixing:
rms(total) = 0.10046E+02 rms(broyden)= 0.98473E+01
rms(prec ) = 0.10660E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8886
6.2074 2.1894 2.1894 1.1373 0.6961 0.6961 0.7374 0.7374 0.5887 0.5887
0.5494 0.4416 0.4017 0.3176 0.0435 0.0341 0.1776 0.0189 0.0189 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12483.54592174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.23772906
PAW double counting = 12775.97590873 -12188.59828799
entropy T*S EENTRO = 0.00775859
eigenvalues EBANDS = -18336.74344806
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17739.48670907 eV
energy without entropy = -17739.49446766 energy(sigma->0) = -17739.48929527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1743
total energy-change (2. order) : 0.1760330E+05 (-0.9801272E+03)
number of electron 136.0000010 magnetization 0.6602777
augmentation part -6.6578310 magnetization 0.0117716
Broyden mixing:
rms(total) = 0.21544E+01 rms(broyden)= 0.13205E+01
rms(prec ) = 0.13488E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
6.2020 2.2981 2.2981 1.0991 0.7013 0.7013 0.7415 0.7415 0.5877 0.5877
0.5050 0.4660 0.3913 0.3174 0.0435 0.0341 0.1776 0.0716 0.0716 0.0004
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12484.90082209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.80334300
PAW double counting = 12742.30330500 -12184.18605378
entropy T*S EENTRO = -0.02302618
eigenvalues EBANDS = -708.23458742
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -136.18951699 eV
energy without entropy = -136.16649081 energy(sigma->0) = -136.18184160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) :-0.1480824E+05 (-0.1353516E+05)
number of electron 136.0000062 magnetization 0.6690392
augmentation part -6.5959811 magnetization 2.0958050
Broyden mixing:
rms(total) = 0.10270E+02 rms(broyden)= 0.10091E+02
rms(prec ) = 0.10965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8221
6.2053 2.3045 2.3045 1.1036 0.7050 0.7050 0.7426 0.7426 0.5870 0.5870
0.4982 0.4676 0.3950 0.3179 0.0435 0.0341 0.1776 0.0738 0.0738 0.0013
0.0005 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12481.36953095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.13986635
PAW double counting = 13080.34596940 -12500.40995583
entropy T*S EENTRO = -0.02541524
eigenvalues EBANDS = -15536.48712802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14944.43091652 eV
energy without entropy = -14944.40550128 energy(sigma->0) = -14944.42244477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.1479947E+05 (-0.1685715E+04)
number of electron 136.0000009 magnetization 0.3569846
augmentation part -6.6421770 magnetization 1.8211079
Broyden mixing:
rms(total) = 0.22514E+01 rms(broyden)= 0.12687E+01
rms(prec ) = 0.13006E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
6.2052 2.3043 2.3043 1.1038 0.7050 0.7050 0.7425 0.7425 0.5870 0.5870
0.4983 0.4676 0.3949 0.3179 0.1776 0.0435 0.0341 0.0738 0.0738 0.0164
0.0013 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12482.58930292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.07714770
PAW double counting = 13062.75359698 -12505.13855342
entropy T*S EENTRO = -0.01209518
eigenvalues EBANDS = -719.55350404
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144.96199581 eV
energy without entropy = -144.94990063 energy(sigma->0) = -144.95796408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.2476817E+02 (-0.2090232E+02)
number of electron 136.0000011 magnetization -0.0495342
augmentation part -6.8745400 magnetization -0.0262978
Broyden mixing:
rms(total) = 0.48943E+00 rms(broyden)= 0.31628E+00
rms(prec ) = 0.32928E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7870
6.2804 2.4470 2.4470 1.0518 0.7281 0.7281 0.7285 0.7285 0.5905 0.5905
0.5199 0.4879 0.3708 0.3142 0.1778 0.0435 0.0341 0.1882 0.1882 0.1099
0.1099 0.0013 0.0005 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12479.64113033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.08207942
PAW double counting = 13278.99642983 -12720.80274627
entropy T*S EENTRO = 0.03236192
eigenvalues EBANDS = -741.88800853
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.73016233 eV
energy without entropy = -169.76252425 energy(sigma->0) = -169.74094964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.1302539E+02 (-0.4519632E+01)
number of electron 136.0000008 magnetization -0.0570589
augmentation part -6.8920382 magnetization -0.0615584
Broyden mixing:
rms(total) = 0.52402E+00 rms(broyden)= 0.51655E+00
rms(prec ) = 0.54231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8018
6.4907 2.5240 2.5240 0.8961 0.8961 0.8871 0.6989 0.6989 0.7127 0.5452
0.5452 0.4709 0.4709 0.3435 0.3435 0.3267 0.0435 0.0341 0.1735 0.1735
0.1114 0.1114 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.32430966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.76616834
PAW double counting = 13374.37445711 -12815.38721545
entropy T*S EENTRO = 0.02748429
eigenvalues EBANDS = -763.33481046
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.75555205 eV
energy without entropy = -182.78303634 energy(sigma->0) = -182.76471348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.8468158E+01 (-0.1704910E+01)
number of electron 136.0000010 magnetization -0.0578326
augmentation part -6.9063262 magnetization -0.0415458
Broyden mixing:
rms(total) = 0.33916E+00 rms(broyden)= 0.33837E+00
rms(prec ) = 0.35915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8214
6.7301 2.6883 2.6883 0.9903 0.9903 0.8520 0.7422 0.7422 0.6075 0.5742
0.5742 0.5214 0.5214 0.4783 0.3326 0.3150 0.3150 0.0435 0.0341 0.1832
0.1832 0.1129 0.1129 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12473.29258041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82407812
PAW double counting = 13197.58119377 -12639.48586035
entropy T*S EENTRO = 0.02679090
eigenvalues EBANDS = -751.94786986
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.28739362 eV
energy without entropy = -174.31418452 energy(sigma->0) = -174.29632392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1860
total energy-change (2. order) : 0.9703715E+01 (-0.2379726E+02)
number of electron 136.0000015 magnetization -0.0876288
augmentation part -6.9731085 magnetization -0.9713062
Broyden mixing:
rms(total) = 0.82823E+00 rms(broyden)= 0.82779E+00
rms(prec ) = 0.94762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7954
6.7675 2.6712 2.6712 1.0170 1.0170 0.7457 0.7457 0.7161 0.7161 0.5318
0.5318 0.5538 0.5538 0.5172 0.3310 0.3076 0.3076 0.0435 0.0341 0.1854
0.1827 0.1130 0.1130 0.0786 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.88840423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85600937
PAW double counting = 13173.57691352 -12620.95762544
entropy T*S EENTRO = -0.02626664
eigenvalues EBANDS = -738.08729703
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.58367872 eV
energy without entropy = -164.55741208 energy(sigma->0) = -164.57492317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.1244975E+02 (-0.6626947E+01)
number of electron 136.0000010 magnetization -0.0498823
augmentation part -6.9036644 magnetization -0.0416114
Broyden mixing:
rms(total) = 0.65462E+00 rms(broyden)= 0.65371E+00
rms(prec ) = 0.68905E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
6.8374 2.6983 2.6983 0.9806 0.9806 0.7873 0.7873 0.7763 0.6795 0.6795
0.5838 0.5838 0.5255 0.5255 0.3301 0.3037 0.3037 0.0435 0.0341 0.1899
0.1815 0.1130 0.1130 0.1399 0.0571 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.78987832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85180791
PAW double counting = 13206.42321287 -12648.16478013
entropy T*S EENTRO = 0.02668509
eigenvalues EBANDS = -756.33186864
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.03342657 eV
energy without entropy = -177.06011166 energy(sigma->0) = -177.04232160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.1001227E+02 (-0.1832836E+02)
number of electron 136.0000012 magnetization -0.0787404
augmentation part -6.9273091 magnetization -0.0621418
Broyden mixing:
rms(total) = 0.54784E+00 rms(broyden)= 0.54706E+00
rms(prec ) = 0.58108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
6.8885 2.7672 2.7672 1.0336 1.0336 0.7645 0.7645 0.7409 0.7409 0.5783
0.5783 0.6127 0.5251 0.5251 0.3307 0.2997 0.2997 0.1818 0.1818 0.0435
0.0341 0.1130 0.1130 0.1115 0.1115 0.0555 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12472.51621504
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84795665
PAW double counting = 13160.92978133 -12606.65369676
entropy T*S EENTRO = 0.02670841
eigenvalues EBANDS = -741.61478736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.02115560 eV
energy without entropy = -167.04786401 energy(sigma->0) = -167.03005841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1791
total energy-change (2. order) : 0.1797276E+01 (-0.9875770E+01)
number of electron 136.0000014 magnetization -0.1099735
augmentation part -6.9366014 magnetization -0.1494871
Broyden mixing:
rms(total) = 0.57823E+00 rms(broyden)= 0.57802E+00
rms(prec ) = 0.59946E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7449
6.8908 2.7696 2.7696 1.0444 1.0444 0.8053 0.8053 0.7510 0.7510 0.5561
0.5561 0.5379 0.5379 0.4831 0.3332 0.2892 0.2892 0.1997 0.1802 0.0435
0.0341 0.1561 0.1561 0.1128 0.1128 0.0570 0.0570 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.89211164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85379779
PAW double counting = 13156.07512466 -12599.84383865
entropy T*S EENTRO = 0.02886424
eigenvalues EBANDS = -742.39313050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.22387920 eV
energy without entropy = -165.25274344 energy(sigma->0) = -165.23350061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) :-0.9156608E+01 (-0.4892984E+01)
number of electron 136.0000010 magnetization -0.0539145
augmentation part -6.9122043 magnetization -0.0361247
Broyden mixing:
rms(total) = 0.28478E+00 rms(broyden)= 0.28429E+00
rms(prec ) = 0.29774E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
6.9508 2.7995 2.7995 1.1134 1.1134 0.8521 0.8521 0.7426 0.7426 0.5958
0.5958 0.5442 0.5442 0.4818 0.4818 0.3277 0.3061 0.3061 0.1804 0.1804
0.0435 0.0341 0.1129 0.1129 0.1062 0.1062 0.0599 0.0599 0.0216 0.0013
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.31702142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85707195
PAW double counting = 13156.15013420 -12598.57408934
entropy T*S EENTRO = 0.02663339
eigenvalues EBANDS = -753.46408282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.38048746 eV
energy without entropy = -174.40712086 energy(sigma->0) = -174.38936526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) : 0.9835402E+00 (-0.7367798E+00)
number of electron 136.0000011 magnetization -0.0289226
augmentation part -6.9114768 magnetization -0.0088997
Broyden mixing:
rms(total) = 0.34095E+00 rms(broyden)= 0.34085E+00
rms(prec ) = 0.36187E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7609
7.0342 2.8854 2.8854 0.9720 0.9720 1.1285 1.0433 1.0433 0.5944 0.5944
0.5958 0.5635 0.5635 0.5509 0.5509 0.4054 0.3293 0.3045 0.3045 0.1791
0.1791 0.0435 0.0341 0.1129 0.1129 0.1106 0.1106 0.0612 0.0612 0.0216
0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.75886533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87936734
PAW double counting = 13113.19496330 -12555.28793535
entropy T*S EENTRO = 0.02662345
eigenvalues EBANDS = -752.34737650
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.39694730 eV
energy without entropy = -173.42357075 energy(sigma->0) = -173.40582179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) : 0.1068862E+01 (-0.6370969E-01)
number of electron 136.0000011 magnetization -0.0346007
augmentation part -6.9135176 magnetization -0.0136149
Broyden mixing:
rms(total) = 0.35575E+00 rms(broyden)= 0.35573E+00
rms(prec ) = 0.37782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
6.9945 2.8010 2.8010 1.2653 1.1622 1.1622 0.9611 0.9611 0.6827 0.5849
0.5849 0.5293 0.5293 0.5332 0.5332 0.4331 0.4331 0.3285 0.3012 0.3012
0.1809 0.1809 0.0435 0.0341 0.1129 0.1129 0.1083 0.1083 0.0612 0.0612
0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.80265455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91407783
PAW double counting = 13081.76861686 -12523.35169381
entropy T*S EENTRO = 0.02660253
eigenvalues EBANDS = -752.70988869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.32808503 eV
energy without entropy = -172.35468756 energy(sigma->0) = -172.33695254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1869
total energy-change (2. order) : 0.5888480E+01 (-0.9033035E+01)
number of electron 136.0000014 magnetization -0.0345815
augmentation part -6.9498155 magnetization -0.3851578
Broyden mixing:
rms(total) = 0.57362E+00 rms(broyden)= 0.57342E+00
rms(prec ) = 0.62964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7343
6.9917 2.7949 2.7949 1.2976 1.1686 1.1686 0.9651 0.9651 0.5845 0.5845
0.6711 0.5293 0.5293 0.5372 0.5372 0.4366 0.4366 0.3287 0.3015 0.3015
0.1808 0.1808 0.0435 0.0341 0.1129 0.1129 0.1082 0.1082 0.0612 0.0612
0.0153 0.0216 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.02113609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93122794
PAW double counting = 13081.51286885 -12523.69253164
entropy T*S EENTRO = -0.02209466
eigenvalues EBANDS = -746.94049376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.43960477 eV
energy without entropy = -166.41751011 energy(sigma->0) = -166.43223988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1785
total energy-change (2. order) : 0.2458348E+00 (-0.1778988E+01)
number of electron 136.0000014 magnetization -0.0336726
augmentation part -6.9651403 magnetization -0.9097393
Broyden mixing:
rms(total) = 0.64326E+00 rms(broyden)= 0.64323E+00
rms(prec ) = 0.73636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7150
7.0078 2.7974 2.7974 1.2820 1.1670 1.1670 0.9876 0.9876 0.5796 0.5796
0.6691 0.5255 0.5255 0.5367 0.5367 0.4461 0.4461 0.3289 0.3016 0.3016
0.1808 0.1808 0.1129 0.1129 0.0435 0.0341 0.1079 0.1079 0.0612 0.0612
0.0212 0.0216 0.0064 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.01770154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92213324
PAW double counting = 13081.68611188 -12523.40644277
entropy T*S EENTRO = -0.02745184
eigenvalues EBANDS = -747.16116293
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.19376998 eV
energy without entropy = -166.16631814 energy(sigma->0) = -166.18461937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.1343492E+00 (-0.5008019E-02)
number of electron 136.0000014 magnetization -0.0310633
augmentation part -6.9649532 magnetization -0.8869604
Broyden mixing:
rms(total) = 0.63913E+00 rms(broyden)= 0.63913E+00
rms(prec ) = 0.73090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6952
7.0077 2.7967 2.7967 1.2938 1.1662 1.1662 0.9848 0.9848 0.5800 0.5800
0.6656 0.5258 0.5258 0.5376 0.5376 0.4444 0.4444 0.3289 0.3016 0.3016
0.1808 0.1808 0.1129 0.1129 0.0341 0.0435 0.1079 0.1079 0.0612 0.0612
0.0199 0.0216 0.0077 0.0026 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.01800119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91576912
PAW double counting = 13081.82261394 -12523.22622853
entropy T*S EENTRO = -0.02823277
eigenvalues EBANDS = -747.34881356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.05942076 eV
energy without entropy = -166.03118799 energy(sigma->0) = -166.05000983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1803
total energy-change (2. order) :-0.2553185E+01 (-0.9245698E-01)
number of electron 136.0000012 magnetization -0.0270775
augmentation part -6.9223512 magnetization 0.0027338
Broyden mixing:
rms(total) = 0.39332E+00 rms(broyden)= 0.39321E+00
rms(prec ) = 0.41288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
7.0214 2.8216 2.8216 1.3627 1.1283 1.1283 0.9609 0.9609 0.6866 0.5779
0.5779 0.5288 0.5288 0.5381 0.5381 0.4473 0.4473 0.3290 0.3023 0.3023
0.0937 0.1806 0.1806 0.1129 0.1129 0.0435 0.0341 0.1083 0.1083 0.0612
0.0612 0.0124 0.0124 0.0216 0.0107 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.02883648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91356622
PAW double counting = 13082.17901956 -12523.58473024
entropy T*S EENTRO = 0.02662996
eigenvalues EBANDS = -749.94613273
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.61260567 eV
energy without entropy = -168.63923563 energy(sigma->0) = -168.62148233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.2344267E+01 (-0.6605517E+00)
number of electron 136.0000011 magnetization 0.0108736
augmentation part -6.9179347 magnetization 0.0361379
Broyden mixing:
rms(total) = 0.25791E+00 rms(broyden)= 0.25783E+00
rms(prec ) = 0.27156E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6763
6.9978 2.8692 2.8692 1.4598 1.1661 1.1661 0.9254 0.9254 0.5779 0.5779
0.5888 0.5800 0.5800 0.5507 0.5507 0.4665 0.4665 0.3292 0.3013 0.3013
0.1920 0.1920 0.1806 0.1806 0.1129 0.1129 0.0435 0.0341 0.1085 0.1085
0.0612 0.0612 0.0139 0.0139 0.0216 0.0110 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12469.79277777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92472433
PAW double counting = 13086.03825927 -12527.44166156
entropy T*S EENTRO = 0.02661110
eigenvalues EBANDS = -752.51758967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.95687250 eV
energy without entropy = -170.98348360 energy(sigma->0) = -170.96574287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.2548796E+01 (-0.2932770E+00)
number of electron 136.0000011 magnetization 0.0044770
augmentation part -6.9118495 magnetization 0.0199160
Broyden mixing:
rms(total) = 0.29125E+00 rms(broyden)= 0.29114E+00
rms(prec ) = 0.30990E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7035
6.9378 2.9488 2.9488 1.5699 1.5156 1.5156 1.0200 0.6707 0.6707 0.6604
0.6604 0.5772 0.5772 0.6312 0.5873 0.5873 0.5187 0.4188 0.3294 0.3012
0.3012 0.2107 0.2107 0.1804 0.1804 0.1129 0.1129 0.0435 0.0341 0.1087
0.1087 0.0612 0.0612 0.0139 0.0139 0.0216 0.0110 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12469.17598836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94664392
PAW double counting = 13073.62351021 -12515.04874729
entropy T*S EENTRO = 0.02664580
eigenvalues EBANDS = -755.63945558
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.50566867 eV
energy without entropy = -173.53231447 energy(sigma->0) = -173.51455060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1749
total energy-change (2. order) : 0.8188824E+01 (-0.8982999E+01)
number of electron 136.0000012 magnetization 0.0002481
augmentation part -6.9299782 magnetization 0.0134467
Broyden mixing:
rms(total) = 0.53119E+00 rms(broyden)= 0.53090E+00
rms(prec ) = 0.56974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
6.9512 2.9467 2.9467 1.5981 1.5084 1.5084 1.0263 0.6675 0.6675 0.6811
0.6811 0.6657 0.5676 0.5676 0.5686 0.5686 0.4931 0.4279 0.3293 0.3013
0.3013 0.2088 0.2088 0.1804 0.1804 0.1129 0.1129 0.1087 0.1087 0.0435
0.0612 0.0612 0.0341 0.0139 0.0139 0.0354 0.0216 0.0110 0.0005 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12468.27658905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97576099
PAW double counting = 13056.48089458 -12500.62003168
entropy T*S EENTRO = 0.02671924
eigenvalues EBANDS = -745.60708735
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.31684478 eV
energy without entropy = -165.34356402 energy(sigma->0) = -165.32575119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1686
total energy-change (2. order) :-0.1786181E+01 (-0.6257214E+00)
number of electron 136.0000012 magnetization 0.0065955
augmentation part -6.9263727 magnetization 0.0197032
Broyden mixing:
rms(total) = 0.40540E+00 rms(broyden)= 0.40539E+00
rms(prec ) = 0.42823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6731
6.9367 2.9779 2.9779 1.6867 1.4816 1.4816 0.8811 0.8811 0.6465 0.6465
0.6413 0.6413 0.5633 0.5633 0.5215 0.5215 0.4609 0.4609 0.3294 0.3008
0.3008 0.2177 0.2177 0.1802 0.1802 0.1129 0.1129 0.0341 0.0435 0.1273
0.1087 0.1087 0.0612 0.0612 0.0667 0.0139 0.0139 0.0110 0.0216 0.0013
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12468.18541459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97224336
PAW double counting = 13054.51479992 -12497.62658267
entropy T*S EENTRO = 0.02666735
eigenvalues EBANDS = -748.51526327
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.10302614 eV
energy without entropy = -167.12969349 energy(sigma->0) = -167.11191526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.1892138E+02 (-0.9797570E+01)
number of electron 136.0000008 magnetization 0.0163897
augmentation part -6.8855169 magnetization 0.0029390
Broyden mixing:
rms(total) = 0.11271E+01 rms(broyden)= 0.11244E+01
rms(prec ) = 0.11589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
6.9315 3.0075 3.0075 1.7142 1.4790 1.4790 0.8570 0.8570 0.6466 0.6466
0.6668 0.6668 0.5522 0.5522 0.4915 0.4915 0.4879 0.4879 0.3294 0.2996
0.2996 0.2228 0.2228 0.1803 0.1803 0.1129 0.1129 0.1251 0.1089 0.1089
0.0435 0.0341 0.0612 0.0612 0.0590 0.0139 0.0139 0.0110 0.0216 0.0205
0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12467.81731583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98466602
PAW double counting = 13045.00104813 -12486.68558038
entropy T*S EENTRO = 0.02665821
eigenvalues EBANDS = -769.21955988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186.02440530 eV
energy without entropy = -186.05106352 energy(sigma->0) = -186.03329137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1461981E+02 (-0.6829392E+01)
number of electron 136.0000011 magnetization 0.0204417
augmentation part -6.9159034 magnetization 0.0342153
Broyden mixing:
rms(total) = 0.27590E+00 rms(broyden)= 0.27066E+00
rms(prec ) = 0.28141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6456
6.9226 2.9996 2.9996 1.7399 1.4938 1.4938 0.8626 0.8626 0.6482 0.6482
0.6554 0.6554 0.5438 0.5438 0.5077 0.5077 0.4907 0.4907 0.3295 0.3003
0.3003 0.2192 0.2192 0.1803 0.1803 0.1129 0.1129 0.1087 0.1087 0.0912
0.0912 0.0612 0.0612 0.0341 0.0435 0.0139 0.0139 0.0013 0.0005 0.0110
0.0216 0.0352 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12467.82129543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.93705606
PAW double counting = 13039.50676052 -12481.39584975
entropy T*S EENTRO = 0.02664250
eigenvalues EBANDS = -754.43881004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.40459779 eV
energy without entropy = -171.43124029 energy(sigma->0) = -171.41347862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.2902994E+00 (-0.3355582E+00)
number of electron 136.0000011 magnetization 0.0178259
augmentation part -6.9167593 magnetization 0.0304864
Broyden mixing:
rms(total) = 0.22445E+00 rms(broyden)= 0.22399E+00
rms(prec ) = 0.23154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6548
6.8773 3.0327 3.0327 1.8847 1.5475 1.5475 0.8970 0.8970 0.6777 0.6777
0.6069 0.6069 0.5630 0.5630 0.5068 0.5068 0.4118 0.4118 0.4043 0.4043
0.3289 0.3005 0.3005 0.2331 0.2331 0.2085 0.1806 0.1806 0.1129 0.1129
0.1087 0.1087 0.0435 0.0341 0.0612 0.0612 0.0531 0.0139 0.0139 0.0279
0.0216 0.0110 0.0013 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12467.68891136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99315140
PAW double counting = 13024.92695668 -12466.95750226
entropy T*S EENTRO = 0.02667362
eigenvalues EBANDS = -754.08337411
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.11429836 eV
energy without entropy = -171.14097198 energy(sigma->0) = -171.12318956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1692006E+04 (-0.1569825E+04)
number of electron 135.9999937 magnetization 0.3256815
augmentation part -6.8017552 magnetization 0.2874088
Broyden mixing:
rms(total) = 0.80431E+01 rms(broyden)= 0.79489E+01
rms(prec ) = 0.82127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6060
6.4800 2.7149 2.7149 1.4158 1.4158 0.7675 0.7675 0.6123 0.6123 0.6689
0.6689 0.6069 0.5174 0.5174 0.4682 0.4682 0.4118 0.3435 0.3435 0.2555
0.2148 0.2148 0.1226 0.1226 0.1462 0.1462 0.1245 0.0616 0.0616 0.0643
0.0643 0.0501 0.0296 0.0216 0.0099 0.0049 0.0049 0.0026 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12467.26842292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00075947
PAW double counting = 13007.95379679 -12449.78728071
entropy T*S EENTRO = 0.00342037
eigenvalues EBANDS = -2446.67652932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1863.12076479 eV
energy without entropy = -1863.12418516 energy(sigma->0) = -1863.12190491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1698100E+04 (-0.4697579E+03)
number of electron 135.9999996 magnetization 0.3577863
augmentation part -6.8823051 magnetization 0.3374480
Broyden mixing:
rms(total) = 0.10234E+01 rms(broyden)= 0.29014E+00
rms(prec ) = 0.29808E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6023
6.5644 2.7404 2.7404 1.4019 1.4019 0.7663 0.7663 0.5939 0.5939 0.6055
0.6055 0.6634 0.6634 0.6015 0.4889 0.4501 0.4501 0.3357 0.3357 0.2551
0.2246 0.2246 0.1335 0.1335 0.1937 0.1452 0.1136 0.1136 0.0724 0.0724
0.0760 0.0427 0.0427 0.0311 0.0209 0.0095 0.0064 0.0064 0.0038 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.22515016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.30861997
PAW double counting = 13081.82875544 -12523.48013363
entropy T*S EENTRO = 0.02115561
eigenvalues EBANDS = -756.51132740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.02030964 eV
energy without entropy = -165.04146526 energy(sigma->0) = -165.02736151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2890688E+01 (-0.2604804E+01)
number of electron 136.0000011 magnetization 0.3503884
augmentation part -6.9204047 magnetization 0.3482925
Broyden mixing:
rms(total) = 0.40738E+00 rms(broyden)= 0.35903E+00
rms(prec ) = 0.36583E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
6.7758 2.7582 2.7582 1.4199 1.4199 0.7669 0.7669 0.6703 0.6703 0.6834
0.6834 0.6196 0.5154 0.5154 0.5316 0.5316 0.4313 0.4313 0.3305 0.3305
0.2338 0.2338 0.2457 0.2457 0.1491 0.1491 0.1334 0.1334 0.1293 0.0711
0.0711 0.0733 0.0497 0.0497 0.0302 0.0210 0.0095 0.0062 0.0062 0.0036
0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.13295939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.69295792
PAW double counting = 13148.02386271 -12589.96811788
entropy T*S EENTRO = 0.02630513
eigenvalues EBANDS = -752.82214032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.91099719 eV
energy without entropy = -167.93730232 energy(sigma->0) = -167.91976557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.7880060E+01 (-0.2885975E+02)
number of electron 136.0000016 magnetization 0.3343486
augmentation part -6.9793795 magnetization -0.6603999
Broyden mixing:
rms(total) = 0.81448E+00 rms(broyden)= 0.81362E+00
rms(prec ) = 0.94513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
6.7757 2.7540 2.7540 1.4047 1.4047 0.7812 0.7812 0.6413 0.6413 0.6717
0.6717 0.6120 0.6120 0.6186 0.5205 0.5205 0.5267 0.3323 0.3323 0.3894
0.2501 0.2501 0.2115 0.2115 0.1461 0.1461 0.1795 0.1795 0.1318 0.1318
0.0758 0.0758 0.0619 0.0489 0.0489 0.0306 0.0210 0.0056 0.0056 0.0094
0.0054 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.62544700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.94411770
PAW double counting = 13127.41206198 -12570.97727471
entropy T*S EENTRO = -0.02906191
eigenvalues EBANDS = -743.52210789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.03093677 eV
energy without entropy = -160.00187486 energy(sigma->0) = -160.02124947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1851
total energy-change (2. order) :-0.3800023E+06 (-0.2169202E+06)
number of electron 136.0002550 magnetization 0.3342659
augmentation part -6.7913290 magnetization 2.7627866
Broyden mixing:
rms(total) = 0.32742E+01 rms(broyden)= 0.32733E+01
rms(prec ) = 0.34405E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5906
6.7876 2.7712 2.7712 1.4103 1.4103 0.7797 0.7797 0.6227 0.6227 0.6741
0.6741 0.6171 0.6171 0.6190 0.5169 0.5169 0.5263 0.3324 0.3324 0.3898
0.2444 0.2444 0.2035 0.2035 0.1422 0.1422 0.1933 0.1933 0.1520 0.0768
0.0768 0.0908 0.0603 0.0603 0.0498 0.0316 0.0212 0.0094 0.0056 0.0056
0.0048 0.0003 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.48141881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97895074
PAW double counting = 13113.18286969 -12556.79141535
entropy T*S EENTRO = -0.02528379
eigenvalues EBANDS = -380745.91537378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380162.35456231 eV
energy without entropy = -380162.32927852 energy(sigma->0) = -380162.34613438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2748
total energy-change (2. order) :-0.1754833E+06 (-0.1018610E+06)
number of electron 135.9997266 magnetization 0.3217187
augmentation part -6.2908703 magnetization 3.6354067
Broyden mixing:
rms(total) = 0.49449E+01 rms(broyden)= 0.49444E+01
rms(prec ) = 0.58061E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4440
3.6701 2.7626 1.3979 1.3979 1.0751 0.6040 0.6040 0.6300 0.6300 0.5787
0.4370 0.4370 0.4704 0.3340 0.3340 0.3784 0.3784 0.2262 0.2262 0.2020
0.1636 0.1636 0.1418 0.1108 0.1108 0.0650 0.0650 0.0292 0.0292 0.0317
0.0252 0.0132 0.0132 0.0077 0.0077 0.0064 0.0003 0.0008 0.0008 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.49698889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95941119
PAW double counting = 13113.02134417 -12555.98498299
entropy T*S EENTRO = 0.01621803
eigenvalues EBANDS = -556229.91743064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -555645.66624104 eV
energy without entropy = -555645.68245907 energy(sigma->0) = -555645.67164705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.5555272E+06 (-0.6010902E+03)
number of electron 136.0000134 magnetization 0.3386024
augmentation part -6.7848395 magnetization -1.7522283
Broyden mixing:
rms(total) = 0.13070E+01 rms(broyden)= 0.13033E+01
rms(prec ) = 0.14101E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4333
3.6598 2.7565 1.4092 1.4092 1.0731 0.6069 0.6069 0.6295 0.6295 0.5791
0.4355 0.4355 0.4704 0.3376 0.3376 0.3767 0.3767 0.2244 0.2244 0.2023
0.1635 0.1635 0.1399 0.1111 0.1111 0.0649 0.0649 0.0287 0.0287 0.0317
0.0248 0.0133 0.0133 0.0076 0.0076 0.0065 0.0035 0.0007 0.0007 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.51990240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89804425
PAW double counting = 13111.78996374 -12554.57686749
entropy T*S EENTRO = -0.00108581
eigenvalues EBANDS = -702.91680880
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.46773455 eV
energy without entropy = -118.46664874 energy(sigma->0) = -118.46737261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.4491121E+02 (-0.3296988E+02)
number of electron 136.0000034 magnetization 0.1886973
augmentation part -6.8493227 magnetization 0.3845494
Broyden mixing:
rms(total) = 0.50297E+00 rms(broyden)= 0.50249E+00
rms(prec ) = 0.53139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4253
3.6653 2.7630 1.4118 1.4118 1.0702 0.6357 0.6357 0.6076 0.6076 0.5784
0.4396 0.4396 0.4687 0.3463 0.3463 0.3753 0.3753 0.2203 0.2203 0.2019
0.1661 0.1661 0.1457 0.1069 0.1069 0.0731 0.0603 0.0314 0.0314 0.0328
0.0218 0.0218 0.0238 0.0173 0.0086 0.0086 0.0113 0.0049 0.0007 0.0007
0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12464.68291227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03165172
PAW double counting = 13110.06035139 -12551.72400715
entropy T*S EENTRO = -0.03221659
eigenvalues EBANDS = -749.62352270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.37894858 eV
energy without entropy = -163.34673199 energy(sigma->0) = -163.36820971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.9730263E+01 (-0.6431594E+01)
number of electron 136.0000014 magnetization 0.1855936
augmentation part -6.8992963 magnetization 0.1702442
Broyden mixing:
rms(total) = 0.35965E+00 rms(broyden)= 0.35959E+00
rms(prec ) = 0.37199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4260
3.6763 2.7643 1.4005 1.4005 1.1224 0.6240 0.6240 0.6273 0.6273 0.4602
0.4602 0.5848 0.3933 0.3933 0.4571 0.2987 0.2987 0.3278 0.2992 0.2228
0.1460 0.1460 0.1557 0.1557 0.1036 0.1036 0.1258 0.0539 0.0539 0.0428
0.0428 0.0207 0.0207 0.0256 0.0256 0.0081 0.0081 0.0095 0.0052 0.0007
0.0007 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12462.54748692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04816091
PAW double counting = 13075.36478024 -12517.01023398
entropy T*S EENTRO = 0.02568207
eigenvalues EBANDS = -761.54880230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.10921132 eV
energy without entropy = -173.13489340 energy(sigma->0) = -173.11777202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.8649970E+00 (-0.7528517E+00)
number of electron 136.0000011 magnetization 0.1615891
augmentation part -6.9131493 magnetization 0.1571308
Broyden mixing:
rms(total) = 0.34175E+00 rms(broyden)= 0.34175E+00
rms(prec ) = 0.35544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4405
3.6766 2.7645 1.3958 1.3958 1.2727 0.7193 0.7193 0.6487 0.6274 0.6274
0.5139 0.5139 0.4526 0.4526 0.4421 0.4421 0.3499 0.3499 0.2852 0.2178
0.2043 0.1627 0.1627 0.1534 0.1534 0.1180 0.1180 0.1292 0.0518 0.0518
0.0419 0.0419 0.0206 0.0206 0.0252 0.0252 0.0080 0.0080 0.0095 0.0052
0.0007 0.0007 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.85765009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.05255329
PAW double counting = 13077.50942354 -12519.17250632
entropy T*S EENTRO = 0.02617655
eigenvalues EBANDS = -761.08210921
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97420834 eV
energy without entropy = -174.00038489 energy(sigma->0) = -173.98293386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.9106317E+00 (-0.8356058E-01)
number of electron 136.0000011 magnetization 0.1867856
augmentation part -6.9154424 magnetization 0.1859608
Broyden mixing:
rms(total) = 0.30162E+00 rms(broyden)= 0.30161E+00
rms(prec ) = 0.31232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3550
3.2833 1.2371 1.2371 1.0849 0.6966 0.6966 0.6887 0.6508 0.5131 0.5131
0.4487 0.4487 0.3254 0.3254 0.2985 0.2985 0.2210 0.2210 0.1699 0.1699
0.1099 0.1099 0.0827 0.0827 0.0609 0.0357 0.0357 0.0339 0.0244 0.0244
0.0108 0.0108 0.0167 0.0167 0.0103 0.0031 0.0007 0.0007 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.45806964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07956871
PAW double counting = 13062.43218128 -12504.09619126
entropy T*S EENTRO = 0.02628950
eigenvalues EBANDS = -760.54322826
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.06357662 eV
energy without entropy = -173.08986613 energy(sigma->0) = -173.07233979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1926
total energy-change (2. order) : 0.6315848E+01 (-0.2117180E+03)
number of electron 136.0000016 magnetization 0.1967768
augmentation part -6.9653314 magnetization -0.7204146
Broyden mixing:
rms(total) = 0.57176E+00 rms(broyden)= 0.57149E+00
rms(prec ) = 0.66964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
3.2812 1.2368 1.2368 1.0394 0.7390 0.7390 0.6847 0.6490 0.5709 0.5709
0.4360 0.4360 0.2997 0.2997 0.3346 0.2874 0.2215 0.2215 0.2124 0.1544
0.1544 0.1086 0.1086 0.0949 0.0949 0.0589 0.0589 0.0317 0.0317 0.0108
0.0108 0.0182 0.0182 0.0158 0.0158 0.0103 0.0037 0.0008 0.0008 0.0005
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.50685109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09975885
PAW double counting = 13029.57613025 -12470.89716062
entropy T*S EENTRO = -0.02839594
eigenvalues EBANDS = -754.44670255
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.74772833 eV
energy without entropy = -166.71933239 energy(sigma->0) = -166.73826302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) :-0.4982417E+02 (-0.4293974E+02)
number of electron 136.0000174 magnetization 0.1962797
augmentation part -6.9013498 magnetization 0.3719078
Broyden mixing:
rms(total) = 0.57569E+01 rms(broyden)= 0.56458E+01
rms(prec ) = 0.59516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3469
3.2975 1.2452 1.2452 1.0468 0.7382 0.7382 0.6854 0.6493 0.5685 0.5685
0.4323 0.4323 0.2928 0.2928 0.3389 0.2800 0.2281 0.2281 0.2151 0.1607
0.1607 0.1097 0.1097 0.1128 0.1128 0.0526 0.0526 0.0333 0.0333 0.0193
0.0193 0.0203 0.0096 0.0096 0.0116 0.0096 0.0042 0.0012 0.0012 0.0005
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.50391037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.11227111
PAW double counting = 13013.35323679 -12455.03699189
entropy T*S EENTRO = 0.01502418
eigenvalues EBANDS = -803.94199497
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -216.57189689 eV
energy without entropy = -216.58692108 energy(sigma->0) = -216.57690495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.5193059E+02 (-0.3280058E+03)
number of electron 136.0000053 magnetization 0.2944055
augmentation part -6.8947043 magnetization -0.7499064
Broyden mixing:
rms(total) = 0.97110E+00 rms(broyden)= 0.33348E+00
rms(prec ) = 0.35070E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3433
3.3523 1.2512 1.2512 1.1141 0.7395 0.7395 0.6750 0.6158 0.5666 0.5666
0.4366 0.4366 0.3471 0.2852 0.2852 0.2833 0.2458 0.2458 0.2032 0.1432
0.1432 0.1304 0.1304 0.1080 0.1080 0.0519 0.0519 0.0565 0.0328 0.0328
0.0258 0.0258 0.0229 0.0085 0.0085 0.0141 0.0099 0.0099 0.0034 0.0006
0.0006 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.81268089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.85916794
PAW double counting = 13025.86987495 -12467.54506738
entropy T*S EENTRO = -0.02817768
eigenvalues EBANDS = -754.92109453
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.64130299 eV
energy without entropy = -164.61312532 energy(sigma->0) = -164.63191044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.8035844E+01 (-0.1840220E+01)
number of electron 136.0000008 magnetization 0.2999451
augmentation part -6.9086396 magnetization 0.3013562
Broyden mixing:
rms(total) = 0.34618E+00 rms(broyden)= 0.29574E+00
rms(prec ) = 0.30794E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3465
3.3539 1.2642 1.2642 1.1075 0.7453 0.7453 0.6780 0.6270 0.5741 0.5741
0.4283 0.4283 0.2485 0.2485 0.3518 0.2774 0.2774 0.2861 0.2449 0.2449
0.1883 0.1650 0.1650 0.1014 0.1014 0.1358 0.1222 0.0558 0.0558 0.0306
0.0306 0.0234 0.0234 0.0210 0.0087 0.0087 0.0142 0.0106 0.0106 0.0037
0.0007 0.0007 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12463.85087963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87728701
PAW double counting = 13029.63242440 -12471.29530316
entropy T*S EENTRO = 0.03047997
eigenvalues EBANDS = -759.97159239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.67714735 eV
energy without entropy = -172.70762732 energy(sigma->0) = -172.68730734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.7909536E+01 (-0.2480523E+01)
number of electron 136.0000010 magnetization 0.3043906
augmentation part -6.9019517 magnetization 0.2911327
Broyden mixing:
rms(total) = 0.65546E+00 rms(broyden)= 0.65313E+00
rms(prec ) = 0.68085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2678
1.0303 1.0303 0.7432 0.7432 0.6753 0.6753 0.6434 0.6434 0.4547 0.4547
0.4512 0.4512 0.3626 0.3005 0.3005 0.2358 0.2358 0.1433 0.1433 0.1649
0.1649 0.1687 0.1065 0.1065 0.0630 0.0630 0.0159 0.0159 0.0274 0.0274
0.0123 0.0123 0.0160 0.0160 0.0102 0.0028 0.0006 0.0006 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12464.26877633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06123182
PAW double counting = 13024.47535576 -12466.15586209
entropy T*S EENTRO = 0.02576621
eigenvalues EBANDS = -767.25694594
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.58668374 eV
energy without entropy = -180.61244995 energy(sigma->0) = -180.59527248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1854
total energy-change (2. order) : 0.6686915E+01 (-0.1515506E+01)
number of electron 136.0000010 magnetization 0.3093348
augmentation part -6.9130213 magnetization 0.3071315
Broyden mixing:
rms(total) = 0.32074E+00 rms(broyden)= 0.32060E+00
rms(prec ) = 0.33578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2825
1.0879 1.0879 0.9060 0.9060 0.6791 0.6791 0.6518 0.4887 0.4887 0.5186
0.5186 0.4356 0.4356 0.3714 0.2801 0.2801 0.2522 0.2522 0.1734 0.1734
0.1523 0.1523 0.1109 0.1109 0.0921 0.0659 0.0659 0.0276 0.0276 0.0155
0.0155 0.0155 0.0155 0.0161 0.0161 0.0102 0.0029 0.0006 0.0006 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12464.49062340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08715964
PAW double counting = 13012.62228629 -12454.30135561
entropy T*S EENTRO = 0.02593286
eigenvalues EBANDS = -760.32385967
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.89976870 eV
energy without entropy = -173.92570156 energy(sigma->0) = -173.90841299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2172
total energy-change (2. order) :-0.1107894E+00 (-0.6103930E-01)
number of electron 136.0000010 magnetization 0.3074962
augmentation part -6.9122197 magnetization 0.3048154
Broyden mixing:
rms(total) = 0.32818E+00 rms(broyden)= 0.32816E+00
rms(prec ) = 0.34210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2949
1.1495 1.1495 0.8540 0.8540 0.7501 0.6799 0.6799 0.5330 0.5330 0.5916
0.5916 0.4580 0.4580 0.4232 0.3629 0.2665 0.2665 0.2571 0.2571 0.1720
0.1720 0.1522 0.1522 0.1083 0.1083 0.1162 0.0609 0.0609 0.0277 0.0277
0.0182 0.0182 0.0129 0.0129 0.0167 0.0167 0.0102 0.0029 0.0006 0.0006
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12464.75901413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09867329
PAW double counting = 12992.42785004 -12434.11001911
entropy T*S EENTRO = 0.02603631
eigenvalues EBANDS = -760.15174835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.01055806 eV
energy without entropy = -174.03659437 energy(sigma->0) = -174.01923683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.6278827E+01 (-0.1399453E+01)
number of electron 136.0000009 magnetization 0.3058730
augmentation part -6.9016182 magnetization 0.2935515
Broyden mixing:
rms(total) = 0.64138E+00 rms(broyden)= 0.64109E+00
rms(prec ) = 0.66895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2954
1.1501 1.1501 0.9129 0.9129 0.7133 0.7133 0.7142 0.5623 0.5623 0.5841
0.5841 0.4554 0.4554 0.3569 0.3569 0.2599 0.2599 0.2564 0.2564 0.2077
0.2077 0.1590 0.1590 0.1343 0.1343 0.0983 0.0983 0.0586 0.0586 0.0194
0.0194 0.0309 0.0282 0.0116 0.0116 0.0174 0.0174 0.0104 0.0029 0.0006
0.0006 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12464.91555898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10286483
PAW double counting = 12978.11830778 -12419.80577415
entropy T*S EENTRO = 0.02613214
eigenvalues EBANDS = -766.26463722
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -180.28938479 eV
energy without entropy = -180.31551693 energy(sigma->0) = -180.29809550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.6300579E+01 (-0.1417092E+01)
number of electron 136.0000010 magnetization 0.3107300
augmentation part -6.9116400 magnetization 0.3086635
Broyden mixing:
rms(total) = 0.31641E+00 rms(broyden)= 0.31605E+00
rms(prec ) = 0.33195E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
1.3160 1.3160 0.8842 0.8842 0.7714 0.7714 0.6314 0.6314 0.6439 0.6070
0.6070 0.5204 0.4625 0.4625 0.3680 0.2665 0.2665 0.2817 0.2817 0.2250
0.2250 0.1775 0.1775 0.1546 0.1546 0.1040 0.1040 0.0975 0.0665 0.0665
0.0289 0.0289 0.0142 0.0142 0.0171 0.0171 0.0166 0.0166 0.0102 0.0028
0.0008 0.0005 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.18305250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09927666
PAW double counting = 12971.29743266 -12412.97969599
entropy T*S EENTRO = 0.02618355
eigenvalues EBANDS = -759.70540699
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.98880546 eV
energy without entropy = -174.01498901 energy(sigma->0) = -173.99753331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2049
total energy-change (2. order) :-0.6707549E-01 (-0.4680503E-01)
number of electron 136.0000010 magnetization 0.3027966
augmentation part -6.9111419 magnetization 0.3008437
Broyden mixing:
rms(total) = 0.31877E+00 rms(broyden)= 0.31874E+00
rms(prec ) = 0.33334E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3216
1.2139 1.2139 0.8435 0.8435 0.9164 0.6831 0.6831 0.6100 0.6100 0.5249
0.4999 0.4999 0.2886 0.2886 0.3921 0.3921 0.3748 0.2907 0.2907 0.2397
0.2009 0.2009 0.1452 0.1452 0.1279 0.0854 0.0656 0.0656 0.0291 0.0182
0.0182 0.0190 0.0095 0.0095 0.0100 0.0059 0.0059 0.0005 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.72160657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10340551
PAW double counting = 12947.92161341 -12389.60374140
entropy T*S EENTRO = 0.02629463
eigenvalues EBANDS = -759.23004597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.05588095 eV
energy without entropy = -174.08217557 energy(sigma->0) = -174.06464582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1950
total energy-change (2. order) :-0.7852878E+00 (-0.1484402E-01)
number of electron 136.0000010 magnetization 0.3019808
augmentation part -6.9102359 magnetization 0.2985061
Broyden mixing:
rms(total) = 0.33217E+00 rms(broyden)= 0.33217E+00
rms(prec ) = 0.34879E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3375
1.2849 1.2849 0.8511 0.8511 0.9031 0.7616 0.7616 0.6778 0.5826 0.5826
0.5266 0.5266 0.5355 0.2876 0.2876 0.3930 0.3930 0.3748 0.2837 0.2837
0.2221 0.2221 0.1997 0.1463 0.1463 0.1035 0.1035 0.0636 0.0636 0.0366
0.0173 0.0173 0.0194 0.0095 0.0095 0.0101 0.0058 0.0058 0.0007 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.25911439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08613856
PAW double counting = 12924.47432000 -12366.41391060
entropy T*S EENTRO = 0.02621486
eigenvalues EBANDS = -759.23755053
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.84116875 eV
energy without entropy = -174.86738361 energy(sigma->0) = -174.84990704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1917
total energy-change (2. order) : 0.1367754E+01 (-0.1276169E+00)
number of electron 136.0000011 magnetization 0.3079168
augmentation part -6.9129212 magnetization 0.3069902
Broyden mixing:
rms(total) = 0.29432E+00 rms(broyden)= 0.29428E+00
rms(prec ) = 0.30591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3510
1.2946 1.1499 1.1499 0.8769 0.8769 0.8703 0.6836 0.6836 0.6197 0.5833
0.5833 0.5525 0.5525 0.5330 0.2895 0.2895 0.3820 0.3820 0.3859 0.3026
0.3026 0.2162 0.2162 0.2015 0.1533 0.1533 0.1020 0.1020 0.0592 0.0592
0.0384 0.0173 0.0173 0.0197 0.0095 0.0095 0.0101 0.0059 0.0059 0.0007
0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.20250884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08605491
PAW double counting = 12912.35976806 -12354.30550908
entropy T*S EENTRO = 0.02619917
eigenvalues EBANDS = -757.92031912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.47341425 eV
energy without entropy = -173.49961343 energy(sigma->0) = -173.48214731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1833
total energy-change (2. order) :-0.8929238E+00 (-0.7600015E-01)
number of electron 136.0000010 magnetization 0.3106980
augmentation part -6.9106266 magnetization 0.3074273
Broyden mixing:
rms(total) = 0.31761E+00 rms(broyden)= 0.31759E+00
rms(prec ) = 0.33256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
1.4985 1.1318 0.9893 0.9700 0.9700 0.8279 0.8279 0.6587 0.6587 0.5626
0.5626 0.6050 0.5649 0.3603 0.3603 0.4222 0.4222 0.4044 0.4044 0.2812
0.2812 0.2997 0.1776 0.1776 0.2138 0.1759 0.1759 0.1186 0.1186 0.0523
0.0523 0.0372 0.0207 0.0207 0.0198 0.0094 0.0094 0.0098 0.0055 0.0055
0.0007 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.27335212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08296716
PAW double counting = 12909.18252670 -12351.15669770
entropy T*S EENTRO = 0.02622724
eigenvalues EBANDS = -758.71708550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.36633808 eV
energy without entropy = -174.39256532 energy(sigma->0) = -174.37508049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.2927468E+00 (-0.4132240E-02)
number of electron 136.0000010 magnetization 0.3119498
augmentation part -6.9099192 magnetization 0.3085524
Broyden mixing:
rms(total) = 0.32653E+00 rms(broyden)= 0.32652E+00
rms(prec ) = 0.34249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
1.4816 1.4816 1.4143 0.9733 0.7837 0.7837 0.7547 0.7547 0.7398 0.5900
0.5900 0.5240 0.5240 0.5564 0.5564 0.5842 0.4040 0.3718 0.3718 0.2562
0.2562 0.2959 0.2959 0.2050 0.2050 0.1684 0.1684 0.1661 0.1236 0.1236
0.0578 0.0578 0.0335 0.0201 0.0201 0.0191 0.0105 0.0079 0.0079 0.0066
0.0066 0.0007 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.35449595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08415368
PAW double counting = 12895.56783791 -12337.49774234
entropy T*S EENTRO = 0.02625294
eigenvalues EBANDS = -758.97179418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.65908483 eV
energy without entropy = -174.68533777 energy(sigma->0) = -174.66783581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1453321E-01 (-0.9108574E-04)
number of electron 136.0000010 magnetization 0.2990294
augmentation part -6.9095888 magnetization 0.2957149
Broyden mixing:
rms(total) = 0.32645E+00 rms(broyden)= 0.32645E+00
rms(prec ) = 0.34254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
2.0539 1.2736 1.0811 1.0811 0.8981 0.7199 0.7199 0.7365 0.5765 0.5765
0.5589 0.5321 0.5321 0.3710 0.3710 0.4479 0.4479 0.3753 0.3753 0.3085
0.3085 0.1720 0.1720 0.1496 0.1496 0.1106 0.1106 0.0306 0.0306 0.0268
0.0200 0.0109 0.0109 0.0071 0.0071 0.0022 0.0022 0.0003 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.54000441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08213795
PAW double counting = 12890.40931262 -12332.34392560
entropy T*S EENTRO = 0.02628285
eigenvalues EBANDS = -758.79815601
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.67361804 eV
energy without entropy = -174.69990089 energy(sigma->0) = -174.68237899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.3643260E+00 (-0.6162614E-02)
number of electron 136.0000010 magnetization 0.2843439
augmentation part -6.9103556 magnetization 0.2820757
Broyden mixing:
rms(total) = 0.31533E+00 rms(broyden)= 0.31533E+00
rms(prec ) = 0.33002E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3974
2.0657 1.4279 1.0292 1.0292 0.8764 0.8764 0.7114 0.7114 0.7409 0.3503
0.3503 0.5761 0.5642 0.5642 0.5324 0.5324 0.4651 0.4651 0.3759 0.3759
0.3137 0.3137 0.1705 0.1705 0.1600 0.1600 0.1079 0.1079 0.0456 0.0456
0.0265 0.0094 0.0094 0.0129 0.0085 0.0085 0.0016 0.0016 0.0003 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.06179492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08670005
PAW double counting = 12878.76511545 -12320.66120641
entropy T*S EENTRO = 0.02623926
eigenvalues EBANDS = -758.94595583
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.30929203 eV
energy without entropy = -174.33553129 energy(sigma->0) = -174.31803845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1956
total energy-change (2. order) :-0.3758580E+00 (-0.7303883E-02)
number of electron 136.0000010 magnetization 0.2650023
augmentation part -6.9102242 magnetization 0.2628105
Broyden mixing:
rms(total) = 0.32427E+00 rms(broyden)= 0.32427E+00
rms(prec ) = 0.34033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
1.8591 1.8591 1.2382 1.0373 1.0373 0.9980 0.7563 0.7563 0.7359 0.6060
0.6060 0.5672 0.5672 0.5260 0.5260 0.3471 0.3471 0.5005 0.4052 0.4052
0.3711 0.3234 0.3234 0.1695 0.1695 0.1619 0.1619 0.1095 0.1095 0.0464
0.0464 0.0248 0.0091 0.0091 0.0095 0.0095 0.0109 0.0016 0.0016 0.0005
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.00198178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.08636479
PAW double counting = 12878.83730597 -12320.70997717
entropy T*S EENTRO = 0.02623754
eigenvalues EBANDS = -759.40538030
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.68515006 eV
energy without entropy = -174.71138760 energy(sigma->0) = -174.69389591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.1271616E+00 (-0.5638853E-03)
number of electron 136.0000010 magnetization 0.2527069
augmentation part -6.9104453 magnetization 0.2512657
Broyden mixing:
rms(total) = 0.31783E+00 rms(broyden)= 0.31783E+00
rms(prec ) = 0.33355E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4439
2.1104 2.1104 1.3282 1.0466 1.0466 1.0512 0.7621 0.7621 0.7926 0.7077
0.6429 0.6011 0.5795 0.5795 0.5305 0.5305 0.3655 0.3655 0.4117 0.4117
0.4231 0.3007 0.3007 0.2818 0.1674 0.1674 0.1654 0.1654 0.1018 0.1018
0.0512 0.0512 0.0187 0.0187 0.0100 0.0100 0.0053 0.0053 0.0013 0.0013
0.0009 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.75446224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09186220
PAW double counting = 12877.52096521 -12319.40490766
entropy T*S EENTRO = 0.02625605
eigenvalues EBANDS = -759.50898810
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.55798849 eV
energy without entropy = -174.58424453 energy(sigma->0) = -174.56674050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2562
total energy-change (2. order) :-0.3614492E+04 (-0.3262426E+04)
number of electron 136.4988763 magnetization 0.2609350
augmentation part -6.8312749 magnetization -4.4898551
Broyden mixing:
rms(total) = 0.74186E+01 rms(broyden)= 0.72667E+01
rms(prec ) = 0.75591E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4353
2.1185 2.1185 1.3265 1.0500 1.0500 1.0469 0.7683 0.7683 0.7944 0.7064
0.6456 0.5791 0.5791 0.5940 0.5309 0.5309 0.3470 0.3470 0.4181 0.4181
0.4190 0.3270 0.3270 0.2922 0.1670 0.1670 0.1635 0.1635 0.1052 0.1052
0.0537 0.0537 0.0186 0.0186 0.0105 0.0105 0.0052 0.0052 0.0011 0.0011
0.0012 0.0012 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.45192831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.09915854
PAW double counting = 12878.74305548 -12319.98508849
entropy T*S EENTRO = 0.01530443
eigenvalues EBANDS = -4374.92730570
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3789.05011067 eV
energy without entropy = -3789.06541510 energy(sigma->0) = -3789.05521214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1980
total energy-change (2. order) : 0.3625954E+04 (-0.5074559E+03)
number of electron 136.5311766 magnetization 0.2419005
augmentation part -6.8325394 magnetization 0.2449111
Broyden mixing:
rms(total) = 0.13089E+01 rms(broyden)= 0.53658E+00
rms(prec ) = 0.54454E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4177
2.0258 1.6754 1.1104 1.1104 1.1223 0.9684 0.7722 0.7722 0.7135 0.4867
0.4867 0.6280 0.6280 0.5496 0.5428 0.5428 0.4508 0.3845 0.2739 0.2739
0.2841 0.2841 0.1384 0.1152 0.1032 0.1032 0.0394 0.0394 0.0192 0.0192
0.0169 0.0085 0.0085 0.0045 0.0019 0.0019 0.0002 0.0003 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.06336210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.12924426
PAW double counting = 12877.57560310 -12319.40335210
entropy T*S EENTRO = 0.00044169
eigenvalues EBANDS = -753.73098552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.09588873 eV
energy without entropy = -163.09633041 energy(sigma->0) = -163.09603596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) :-0.1823365E+02 (-0.6978843E+01)
number of electron 136.8469093 magnetization 0.1581580
augmentation part -6.9428331 magnetization 1.2078897
Broyden mixing:
rms(total) = 0.41146E+00 rms(broyden)= 0.33753E+00
rms(prec ) = 0.34874E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
2.0451 1.6523 1.1203 1.1203 1.1234 0.9834 0.7793 0.7793 0.7085 0.4980
0.4980 0.6187 0.6187 0.5465 0.5395 0.5395 0.4695 0.2738 0.2738 0.3679
0.3001 0.3001 0.1570 0.1570 0.1114 0.0556 0.0556 0.0718 0.0306 0.0306
0.0326 0.0207 0.0070 0.0070 0.0045 0.0022 0.0022 0.0007 0.0004 0.0004
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.65504908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.84252987
PAW double counting = 13062.88931687 -12506.59532698
entropy T*S EENTRO = 0.00527577
eigenvalues EBANDS = -764.78623126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.32953408 eV
energy without entropy = -181.33480985 energy(sigma->0) = -181.33129267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2259
total energy-change (2. order) : 0.4595979E+01 (-0.4192232E-01)
number of electron 136.4609484 magnetization 0.0231734
augmentation part -6.9185180 magnetization 0.7485147
Broyden mixing:
rms(total) = 0.35631E+00 rms(broyden)= 0.35251E+00
rms(prec ) = 0.36723E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4134
2.0680 1.6054 1.1315 1.1315 1.1195 0.9892 0.7884 0.7884 0.6948 0.5080
0.5080 0.6046 0.6046 0.5657 0.5508 0.5508 0.3039 0.3039 0.4317 0.3849
0.2215 0.2215 0.2759 0.2759 0.2582 0.1111 0.0906 0.0906 0.0438 0.0438
0.0266 0.0266 0.0164 0.0049 0.0049 0.0033 0.0033 0.0044 0.0034 0.0010
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12469.58302135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.79567484
PAW double counting = 13120.47277062 -12562.53446902
entropy T*S EENTRO = 0.00890484
eigenvalues EBANDS = -758.95707554
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.73355483 eV
energy without entropy = -176.74245967 energy(sigma->0) = -176.73652311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2265
total energy-change (2. order) :-0.1175690E+03 (-0.6345013E+01)
number of electron 136.9334811 magnetization 0.0268016
augmentation part -7.0304935 magnetization 1.8584878
Broyden mixing:
rms(total) = 0.39941E+00 rms(broyden)= 0.39912E+00
rms(prec ) = 0.42702E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4053
2.0679 1.6162 1.1330 1.1330 1.1119 0.9876 0.7942 0.7942 0.6911 0.5078
0.5078 0.6035 0.6035 0.5757 0.5448 0.5448 0.2861 0.2861 0.4337 0.3807
0.2394 0.2394 0.2755 0.2755 0.2482 0.1105 0.1012 0.1012 0.0527 0.0527
0.0241 0.0241 0.0240 0.0240 0.0098 0.0098 0.0047 0.0046 0.0015 0.0015
0.0007 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.69627860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38116221
PAW double counting = 13133.12334578 -12575.03768295
entropy T*S EENTRO = -0.00853622
eigenvalues EBANDS = -874.95720896
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.30251270 eV
energy without entropy = -294.29397648 energy(sigma->0) = -294.29966729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) :-0.8245052E+02 (-0.4512323E+01)
number of electron 136.8339928 magnetization 0.0332599
augmentation part -6.9879629 magnetization 1.8260733
Broyden mixing:
rms(total) = 0.38637E+00 rms(broyden)= 0.38632E+00
rms(prec ) = 0.40685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3966
2.0679 1.6115 1.1330 1.1330 1.1145 0.9923 0.7956 0.7956 0.6882 0.5074
0.5074 0.6033 0.6033 0.5755 0.5450 0.5450 0.4336 0.2612 0.2612 0.3792
0.2543 0.2543 0.2792 0.2792 0.2280 0.1343 0.1108 0.0878 0.0617 0.0617
0.0314 0.0223 0.0223 0.0138 0.0138 0.0155 0.0107 0.0067 0.0040 0.0023
0.0023 0.0008 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.55078979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.70568134
PAW double counting = 13130.84347975 -12572.76843343
entropy T*S EENTRO = 0.00089366
eigenvalues EBANDS = -958.22751602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.75303671 eV
energy without entropy = -376.75393037 energy(sigma->0) = -376.75333460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.1710368E+04 (-0.2332549E+02)
number of electron 137.5786430 magnetization -0.1521798
augmentation part -7.0441890 magnetization 3.7029447
Broyden mixing:
rms(total) = 0.13493E+01 rms(broyden)= 0.13491E+01
rms(prec ) = 0.13657E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4015
1.9773 1.2144 1.2144 1.2619 1.1359 1.0228 0.7609 0.7609 0.6221 0.6221
0.5812 0.5812 0.5211 0.5211 0.2945 0.2945 0.4403 0.4403 0.3524 0.3524
0.2699 0.1464 0.1464 0.1306 0.1306 0.0976 0.0409 0.0198 0.0246 0.0246
0.0237 0.0099 0.0099 0.0082 0.0019 0.0019 0.0007 0.0007 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.54097370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85024696
PAW double counting = 13145.70339190 -12587.53253204
entropy T*S EENTRO = -0.01752070
eigenvalues EBANDS = -2668.53817095
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2087.12104199 eV
energy without entropy = -2087.10352129 energy(sigma->0) = -2087.11520176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.1315696E+04 (-0.2198562E+02)
number of electron 138.4059011 magnetization -0.1423855
augmentation part -7.1318162 magnetization 5.2599174
Broyden mixing:
rms(total) = 0.68160E+00 rms(broyden)= 0.68127E+00
rms(prec ) = 0.74803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3933
1.9977 1.2117 1.2117 1.2624 1.1357 1.0248 0.7610 0.7610 0.6208 0.6208
0.5769 0.5769 0.5189 0.5189 0.4541 0.4541 0.3065 0.3065 0.3408 0.3408
0.2684 0.1342 0.1342 0.1269 0.1269 0.1183 0.0445 0.0445 0.0224 0.0315
0.0201 0.0201 0.0090 0.0090 0.0081 0.0020 0.0020 0.0011 0.0011 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.63651862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.77283752
PAW double counting = 12952.24637917 -12394.06423661
entropy T*S EENTRO = -0.01346714
eigenvalues EBANDS = -1353.83902757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.42469782 eV
energy without entropy = -771.41123068 energy(sigma->0) = -771.42020877
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2223
total energy-change (2. order) :-0.6454464E+04 (-0.1007111E+02)
number of electron 137.3689785 magnetization -0.1423140
augmentation part -7.0667544 magnetization 3.8979629
Broyden mixing:
rms(total) = 0.16072E+01 rms(broyden)= 0.16070E+01
rms(prec ) = 0.16255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3843
1.9964 1.2140 1.2140 1.2634 1.1366 1.0252 0.7609 0.7609 0.6201 0.6201
0.5763 0.5763 0.5187 0.5187 0.4548 0.4548 0.3060 0.3060 0.3398 0.3398
0.2686 0.1353 0.1353 0.1268 0.1268 0.1141 0.0456 0.0456 0.0267 0.0296
0.0296 0.0061 0.0082 0.0082 0.0099 0.0099 0.0077 0.0007 0.0007 0.0000
0.0006 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.25175419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.50426186
PAW double counting = 12950.14160204 -12391.95132710
entropy T*S EENTRO = -0.01210640
eigenvalues EBANDS = -7809.96613521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7225.88897225 eV
energy without entropy = -7225.87686585 energy(sigma->0) = -7225.88493678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) :-0.1160779E+07 (-0.8629510E+06)
number of electron 139.1536045 magnetization -0.1339260
augmentation part -7.1438921 magnetization 6.1478000
Broyden mixing:
rms(total) = 0.57105E+01 rms(broyden)= 0.57099E+01
rms(prec ) = 0.57767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3755
1.9886 1.2172 1.2172 1.2679 1.1369 1.0246 0.7596 0.7596 0.6200 0.6200
0.5770 0.5770 0.5184 0.5184 0.4557 0.4557 0.3027 0.3027 0.3389 0.3389
0.2705 0.1354 0.1354 0.1268 0.1268 0.1188 0.0469 0.0469 0.0266 0.0297
0.0297 0.0142 0.0096 0.0096 0.0088 0.0052 0.0033 0.0033 0.0013 0.0004
0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.25096298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.09123029
PAW double counting = 12950.37980135 -12391.78364715
entropy T*S EENTRO = -0.01069558
eigenvalues EBANDS = -1168588.16063109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1168005.26235528 eV
energy without entropy = -1168005.25165970 energy(sigma->0) = -1168005.25879008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) : 0.1162572E+07 (-0.2632672E+04)
number of electron 137.4290625 magnetization -0.1335462
augmentation part -7.2229404 magnetization 1.2822521
Broyden mixing:
rms(total) = 0.41479E+01 rms(broyden)= 0.41473E+01
rms(prec ) = 0.41581E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
1.9889 1.2273 1.2273 1.2706 1.1360 1.0228 0.7615 0.7615 0.6203 0.6203
0.5782 0.5782 0.5131 0.5131 0.4596 0.4596 0.3040 0.3040 0.3376 0.3376
0.2720 0.1353 0.1353 0.1301 0.1301 0.1187 0.0458 0.0458 0.0273 0.0295
0.0295 0.0122 0.0122 0.0132 0.0088 0.0052 0.0035 0.0035 0.0028 0.0028
0.0007 0.0000 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.26178682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.23261841
PAW double counting = 12949.32908775 -12391.15643230
entropy T*S EENTRO = -0.00377079
eigenvalues EBANDS = -6018.26106443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5432.93157454 eV
energy without entropy = -5432.92780375 energy(sigma->0) = -5432.93031761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) : 0.3843647E+04 (-0.6383275E+03)
number of electron 137.2764349 magnetization -0.0764109
augmentation part -7.3447245 magnetization 2.5063699
Broyden mixing:
rms(total) = 0.18673E+01 rms(broyden)= 0.18673E+01
rms(prec ) = 0.18842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3441
1.4738 1.2075 1.2075 1.0877 1.0877 0.9066 0.6652 0.6652 0.6275 0.6275
0.5581 0.5581 0.4780 0.4217 0.4217 0.2993 0.2993 0.2780 0.2780 0.1110
0.1110 0.0974 0.0508 0.0508 0.0476 0.0476 0.0290 0.0179 0.0163 0.0070
0.0070 0.0074 0.0059 0.0059 0.0019 0.0006 0.0006 0.0005 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12470.26325898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.99157622
PAW double counting = 12948.87813095 -12390.70564670
entropy T*S EENTRO = 0.00010823
eigenvalues EBANDS = -2171.85768297
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1589.28491523 eV
energy without entropy = -1589.28502346 energy(sigma->0) = -1589.28495131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2139
total energy-change (2. order) : 0.9729360E+03 (-0.3380142E+02)
number of electron 137.0961795 magnetization -0.0654191
augmentation part -7.5936992 magnetization 3.4519710
Broyden mixing:
rms(total) = 0.10822E+01 rms(broyden)= 0.10822E+01
rms(prec ) = 0.11383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
1.4751 1.2076 1.2076 1.0877 1.0877 0.9064 0.6664 0.6664 0.6265 0.6265
0.5587 0.5587 0.4800 0.4202 0.4202 0.2970 0.2970 0.2765 0.2765 0.1192
0.1192 0.0965 0.0489 0.0489 0.0492 0.0492 0.0284 0.0190 0.0194 0.0082
0.0082 0.0086 0.0086 0.0060 0.0060 0.0033 0.0008 0.0008 0.0004 0.0004
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.81463370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.29870597
PAW double counting = 13151.95327974 -12593.79908165
entropy T*S EENTRO = -0.00483807
eigenvalues EBANDS = -1203.03997737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -616.34894655 eV
energy without entropy = -616.34410848 energy(sigma->0) = -616.34733386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2268
total energy-change (2. order) :-0.7722038E+04 (-0.1880081E+04)
number of electron 136.8609468 magnetization -0.0663847
augmentation part -7.5925081 magnetization 2.7388750
Broyden mixing:
rms(total) = 0.24571E+02 rms(broyden)= 0.24571E+02
rms(prec ) = 0.24573E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.4748 1.2070 1.2070 1.0920 1.0920 0.9057 0.6698 0.6698 0.6239 0.6239
0.5548 0.5548 0.4806 0.4225 0.4225 0.3068 0.3068 0.2665 0.2665 0.1215
0.1215 0.0978 0.0490 0.0490 0.0480 0.0480 0.0255 0.0207 0.0200 0.0080
0.0080 0.0089 0.0089 0.0058 0.0058 0.0032 0.0009 0.0009 0.0005 0.0005
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.94232453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.56278498
PAW double counting = 13150.44617229 -12592.18918417
entropy T*S EENTRO = -0.01029484
eigenvalues EBANDS = -8924.78340873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8338.38681450 eV
energy without entropy = -8338.37651966 energy(sigma->0) = -8338.38338289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.3905796E+04 (-0.2384727E+04)
number of electron 135.5952442 magnetization -0.0743702
augmentation part -7.3398125 magnetization 0.0389657
Broyden mixing:
rms(total) = 0.36407E+01 rms(broyden)= 0.36403E+01
rms(prec ) = 0.37281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3213
1.4751 1.0946 1.0946 1.2091 1.2091 0.9020 0.6749 0.6749 0.6225 0.6225
0.5527 0.5527 0.4806 0.4227 0.4227 0.3068 0.3068 0.2687 0.2687 0.1190
0.1190 0.0973 0.0484 0.0484 0.0481 0.0481 0.0226 0.0226 0.0193 0.0091
0.0091 0.0097 0.0097 0.0073 0.0060 0.0060 0.0023 0.0011 0.0002 0.0000
0.0007 0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.91887616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89706137
PAW double counting = 13142.87073150 -12584.72923517
entropy T*S EENTRO = 0.02333222
eigenvalues EBANDS = -5018.59514295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4432.59124147 eV
energy without entropy = -4432.61457369 energy(sigma->0) = -4432.59901887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2283
total energy-change (2. order) :-0.3372416E+04 (-0.3149478E+04)
number of electron 135.8054394 magnetization -0.0728988
augmentation part -7.4557788 magnetization 0.6322226
Broyden mixing:
rms(total) = 0.46742E+01 rms(broyden)= 0.46739E+01
rms(prec ) = 0.47481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3151
1.4757 1.0981 1.0981 1.2082 1.2082 0.9134 0.6761 0.6761 0.6204 0.6204
0.5522 0.5522 0.4807 0.4224 0.4224 0.3081 0.3081 0.2667 0.2667 0.1202
0.1202 0.0977 0.0475 0.0475 0.0476 0.0476 0.0270 0.0201 0.0181 0.0181
0.0201 0.0201 0.0066 0.0067 0.0067 0.0068 0.0057 0.0035 0.0011 0.0005
0.0000 0.0004 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.93272629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.55115857
PAW double counting = 13118.32362534 -12560.12807166
entropy T*S EENTRO = 0.01161971
eigenvalues EBANDS = -8389.38567559
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7805.00737659 eV
energy without entropy = -7805.01899630 energy(sigma->0) = -7805.01124983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) : 0.5416525E+04 (-0.9238446E+03)
number of electron 135.0564148 magnetization -0.0929278
augmentation part -7.5988824 magnetization -0.0983287
Broyden mixing:
rms(total) = 0.26253E+01 rms(broyden)= 0.26251E+01
rms(prec ) = 0.27537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
1.4865 1.1252 1.1252 0.8420 0.8420 0.8372 0.7180 0.7180 0.6164 0.6164
0.5106 0.5106 0.4436 0.3419 0.3419 0.1996 0.1611 0.1611 0.0715 0.0535
0.0535 0.0332 0.0332 0.0295 0.0295 0.0293 0.0159 0.0159 0.0167 0.0084
0.0071 0.0071 0.0074 0.0038 0.0021 0.0018 0.0018 0.0006 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12465.98970777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.29580402
PAW double counting = 13125.53469112 -12566.87698075
entropy T*S EENTRO = 0.01539991
eigenvalues EBANDS = -2973.52462105
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2388.48201209 eV
energy without entropy = -2388.49741200 energy(sigma->0) = -2388.48714539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) : 0.9848495E+03 (-0.3365229E+02)
number of electron 134.5453402 magnetization -0.0823162
augmentation part -7.5910554 magnetization -0.8243088
Broyden mixing:
rms(total) = 0.19654E+01 rms(broyden)= 0.19653E+01
rms(prec ) = 0.20957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2940
1.4867 1.1258 1.1258 0.8420 0.8420 0.8350 0.7186 0.7186 0.6169 0.6169
0.5107 0.5107 0.4448 0.3397 0.3397 0.1950 0.1655 0.1655 0.0767 0.0538
0.0538 0.0294 0.0386 0.0299 0.0299 0.0204 0.0204 0.0171 0.0209 0.0209
0.0091 0.0091 0.0063 0.0063 0.0043 0.0035 0.0021 0.0015 0.0000 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12466.53977982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.21308868
PAW double counting = 13111.73498892 -12553.51076370
entropy T*S EENTRO = 0.01267789
eigenvalues EBANDS = -1986.77155733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1403.63251227 eV
energy without entropy = -1403.64519015 energy(sigma->0) = -1403.63673823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2421
total energy-change (2. order) :-0.2257988E+06 (-0.1414500E+06)
number of electron 140.8988939 magnetization -0.0823924
augmentation part -7.2001667 magnetization 5.0547815
Broyden mixing:
rms(total) = 0.70773E+02 rms(broyden)= 0.70724E+02
rms(prec ) = 0.70891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2877
1.4856 1.1253 1.1253 0.8485 0.8485 0.8379 0.7204 0.7204 0.6166 0.6166
0.5082 0.5082 0.4486 0.3386 0.3386 0.1917 0.1661 0.1661 0.0841 0.0577
0.0577 0.0345 0.0430 0.0300 0.0300 0.0169 0.0197 0.0197 0.0163 0.0163
0.0091 0.0091 0.0076 0.0066 0.0066 0.0029 0.0021 0.0014 0.0003 0.0003
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12467.38037494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.83994307
PAW double counting = 13120.46913564 -12562.28109086
entropy T*S EENTRO = 0.02154383
eigenvalues EBANDS = -227784.09460104
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227202.45031999 eV
energy without entropy = -227202.47186381 energy(sigma->0) = -227202.45750126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.2260910E+06 (-0.9043576E+03)
number of electron 142.4660086 magnetization 0.0783286
augmentation part -7.7018746 magnetization 1.5841465
Broyden mixing:
rms(total) = 0.10020E+02 rms(broyden)= 0.97947E+01
rms(prec ) = 0.98151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
1.4856 1.1252 1.1252 0.8462 0.8462 0.8425 0.7207 0.7207 0.6181 0.6181
0.5085 0.5085 0.4479 0.3388 0.3388 0.1909 0.1665 0.1665 0.0850 0.0535
0.0535 0.0436 0.0324 0.0310 0.0310 0.0219 0.0219 0.0167 0.0215 0.0155
0.0155 0.0084 0.0084 0.0084 0.0044 0.0059 0.0050 0.0020 0.0011 0.0005
0.0005 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12468.55566664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.81547706
PAW double counting = 13120.91786809 -12562.71393155
entropy T*S EENTRO = -0.00027058
eigenvalues EBANDS = -1711.96836732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1111.48083460 eV
energy without entropy = -1111.48056402 energy(sigma->0) = -1111.48074441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2394
total energy-change (2. order) :-0.4231891E+05 (-0.1541434E+02)
number of electron 141.9203537 magnetization -0.0241422
augmentation part -7.6722134 magnetization 8.6376998
Broyden mixing:
rms(total) = 0.80020E+01 rms(broyden)= 0.79898E+01
rms(prec ) = 0.80270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
1.4878 1.1253 1.1253 0.8477 0.8477 0.8424 0.7207 0.7207 0.6181 0.6181
0.5082 0.5082 0.4473 0.3403 0.3403 0.1898 0.1682 0.1682 0.0850 0.0577
0.0577 0.0463 0.0430 0.0384 0.0384 0.0281 0.0315 0.0315 0.0267 0.0267
0.0202 0.0166 0.0084 0.0084 0.0097 0.0081 0.0037 0.0031 0.0020 0.0007
0.0007 0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.92212910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.56247748
PAW double counting = 13076.80459492 -12518.80991901
entropy T*S EENTRO = -0.00802486
eigenvalues EBANDS = -44020.54351341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43430.38645847 eV
energy without entropy = -43430.37843361 energy(sigma->0) = -43430.38378351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2178
total energy-change (2. order) : 0.1926580E+05 (-0.9852699E+02)
number of electron 141.2691727 magnetization -0.1210318
augmentation part -8.0433646 magnetization 9.5518217
Broyden mixing:
rms(total) = 0.38873E+01 rms(broyden)= 0.38867E+01
rms(prec ) = 0.39245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2702
1.2511 1.2511 1.1043 0.9598 0.6778 0.6778 0.6937 0.6937 0.5739 0.5051
0.5051 0.4391 0.4391 0.1999 0.0989 0.0926 0.0926 0.0891 0.0891 0.0605
0.0405 0.0405 0.0369 0.0285 0.0306 0.0274 0.0212 0.0212 0.0167 0.0176
0.0090 0.0082 0.0082 0.0027 0.0029 0.0012 0.0007 0.0007 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12471.13998088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.61115527
PAW double counting = 13174.81966877 -12616.66525069
entropy T*S EENTRO = -0.01933729
eigenvalues EBANDS = -24753.62740562
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24164.58845052 eV
energy without entropy = -24164.56911323 energy(sigma->0) = -24164.58200476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2457
total energy-change (2. order) :-0.1215131E+09 (-0.6236383E+08)
number of electron 144.0359628 magnetization -0.1240847
augmentation part -6.6293168 magnetization 27.8857404
Broyden mixing:
rms(total) = 0.87964E+02 rms(broyden)= 0.87921E+02
rms(prec ) = 0.88327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2654
1.2510 1.2510 1.1082 0.9578 0.6842 0.6842 0.6953 0.6953 0.5728 0.5006
0.5006 0.4409 0.4409 0.2008 0.0983 0.0961 0.0961 0.0994 0.0764 0.0764
0.0425 0.0425 0.0414 0.0414 0.0352 0.0275 0.0224 0.0213 0.0213 0.0177
0.0091 0.0092 0.0092 0.0049 0.0028 0.0028 0.0012 0.0008 0.0008 0.0002
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12482.04007786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.60762876
PAW double counting = 13281.30422383 -12723.31523883
entropy T*S EENTRO = -0.00741644
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1215264E+09 (-0.9448371E+04)
number of electron 143.8254550 magnetization -0.1072359
augmentation part -7.0368444 magnetization 0.5814744
Broyden mixing:
rms(total) = 0.16905E+02 rms(broyden)= 0.16760E+02
rms(prec ) = 0.16778E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2607
1.2507 1.2507 1.1057 0.9552 0.6837 0.6837 0.6977 0.6977 0.5724 0.5004
0.5004 0.4389 0.4389 0.1992 0.0983 0.0983 0.1093 0.1093 0.0776 0.0776
0.0573 0.0566 0.0566 0.0356 0.0356 0.0270 0.0270 0.0192 0.0192 0.0169
0.0169 0.0101 0.0090 0.0038 0.0038 0.0037 0.0011 0.0011 0.0012 0.0002
0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12484.48316924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.13831079
PAW double counting = 13274.50472196 -12716.51901627
entropy T*S EENTRO = -0.00376117
eigenvalues EBANDS = -11443.77667540
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10852.76120044 eV
energy without entropy = -10852.75743927 energy(sigma->0) = -10852.75994672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.5436508E+11 (-0.3187124E+11)
number of electron 137.0883464 magnetization -0.0911134
augmentation part -5.6676060 magnetization 54.2736043
Broyden mixing:
rms(total) = 0.79866E+02 rms(broyden)= 0.79864E+02
rms(prec ) = 0.80477E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2553
1.2524 1.2524 1.0827 0.9741 0.6851 0.6851 0.6995 0.6995 0.5652 0.4991
0.4991 0.4390 0.4390 0.2000 0.1035 0.1035 0.1151 0.1151 0.0729 0.0729
0.0588 0.0540 0.0540 0.0343 0.0343 0.0267 0.0283 0.0283 0.0229 0.0229
0.0166 0.0084 0.0101 0.0043 0.0046 0.0046 0.0023 0.0023 0.0015 0.0016
0.0009 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12494.94221508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.55648797
PAW double counting = 13409.79487920 -12852.29756894
entropy T*S EENTRO = -0.00256311
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 : 2205
total energy-change (2. order) : 0.5436509E+11 (-0.1825190E+04)
number of electron 144.9697391 magnetization -0.1329370
augmentation part -6.8369770 magnetization -4.9203538
Broyden mixing:
rms(total) = 0.12393E+02 rms(broyden)= 0.12367E+02
rms(prec ) = 0.12395E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2529
1.2606 1.2606 1.0673 0.9947 0.6847 0.6847 0.6990 0.6990 0.5634 0.5025
0.5025 0.4358 0.4358 0.2031 0.1055 0.1055 0.1210 0.0914 0.0914 0.1041
0.0767 0.0570 0.0570 0.0390 0.0502 0.0502 0.0385 0.0385 0.0363 0.0162
0.0116 0.0101 0.0079 0.0079 0.0045 0.0045 0.0032 0.0026 0.0009 0.0009
0.0010 0.0005 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12495.69930076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.51807056
PAW double counting = 13414.04490746 -12856.23272677
entropy T*S EENTRO = -0.00571910
eigenvalues EBANDS = -1866.09749641
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1305.85339566 eV
energy without entropy = -1305.84767657 energy(sigma->0) = -1305.85148930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.2388197E+07 (-0.9449485E+05)
number of electron 150.1498570 magnetization -0.0298515
augmentation part -7.0115506 magnetization 26.8514183
Broyden mixing:
rms(total) = 0.41152E+02 rms(broyden)= 0.40929E+02
rms(prec ) = 0.41857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2383
1.2240 1.2240 1.1544 0.7762 0.6119 0.6119 0.6565 0.6565 0.6129 0.3572
0.3572 0.1134 0.1134 0.1414 0.1414 0.1030 0.1030 0.0865 0.0862 0.0862
0.0404 0.0404 0.0357 0.0357 0.0360 0.0278 0.0278 0.0184 0.0174 0.0106
0.0046 0.0046 0.0036 0.0033 0.0024 0.0024 0.0017 0.0004 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12510.74914784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.34966566
PAW double counting = 13614.95652827 -13056.83402114
entropy T*S EENTRO = 0.01828505
eigenvalues EBANDS = -2390058.28008005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2389502.58309089 eV
energy without entropy = -2389502.60137594 energy(sigma->0) = -2389502.58918590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2082
total energy-change (2. order) : 0.2377257E+07 (-0.5389807E+04)
number of electron 144.7952289 magnetization -0.0356679
augmentation part -7.0315771 magnetization 6.9965890
Broyden mixing:
rms(total) = 0.10228E+02 rms(broyden)= 0.95809E+01
rms(prec ) = 0.96125E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
1.2258 1.2258 1.1490 0.7770 0.6131 0.6131 0.6578 0.6530 0.6095 0.3589
0.3589 0.1676 0.1676 0.1409 0.1409 0.1051 0.1051 0.0861 0.0861 0.0579
0.0483 0.0483 0.0474 0.0474 0.0339 0.0229 0.0229 0.0160 0.0175 0.0097
0.0090 0.0090 0.0036 0.0033 0.0033 0.0033 0.0019 0.0009 0.0009 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12521.99039035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -212.94358243
PAW double counting = 13361.65027595 -12803.16149303
entropy T*S EENTRO = -0.01811729
eigenvalues EBANDS = -12819.90450409
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12245.71280077 eV
energy without entropy = -12245.69468348 energy(sigma->0) = -12245.70676167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.1203740E+06 (-0.1817899E+05)
number of electron 141.4022026 magnetization -0.0382449
augmentation part -7.1567375 magnetization 18.5945635
Broyden mixing:
rms(total) = 0.21341E+02 rms(broyden)= 0.21329E+02
rms(prec ) = 0.21387E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2323
1.2271 1.2271 1.1496 0.7773 0.6185 0.6185 0.6715 0.6164 0.6283 0.3553
0.3553 0.1697 0.1697 0.1504 0.1504 0.0962 0.0962 0.0827 0.0827 0.0842
0.0842 0.0663 0.0472 0.0472 0.0324 0.0217 0.0217 0.0169 0.0169 0.0159
0.0124 0.0104 0.0104 0.0059 0.0063 0.0052 0.0033 0.0015 0.0008 0.0008
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12543.31471501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.32735269
PAW double counting = 13567.65401417 -13009.08068596
entropy T*S EENTRO = -0.01021607
eigenvalues EBANDS = -133145.26168774
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132619.68563282 eV
energy without entropy = -132619.67541676 energy(sigma->0) = -132619.68222747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2274
total energy-change (2. order) :-0.1672246E+06 (-0.1424977E+06)
number of electron 140.7461540 magnetization -0.0118340
augmentation part -7.1945546 magnetization 15.9905891
Broyden mixing:
rms(total) = 0.23080E+02 rms(broyden)= 0.23080E+02
rms(prec ) = 0.23120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
1.2274 1.2274 1.1495 0.7766 0.6193 0.6193 0.6721 0.6138 0.6281 0.3557
0.3557 0.1654 0.1654 0.1504 0.1504 0.0948 0.0948 0.0831 0.0831 0.0841
0.0841 0.0587 0.0454 0.0454 0.0367 0.0367 0.0338 0.0166 0.0166 0.0155
0.0188 0.0139 0.0100 0.0038 0.0041 0.0041 0.0035 0.0032 0.0014 0.0007
0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12542.43970739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.37174185
PAW double counting = 13596.63413495 -13038.03211831
entropy T*S EENTRO = 0.00253341
eigenvalues EBANDS = -300362.75387543
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -299844.30576415 eV
energy without entropy = -299844.30829756 energy(sigma->0) = -299844.30660862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.5486181E+06 (-0.7279003E+05)
number of electron 138.2925143 magnetization -0.0068767
augmentation part -7.1585116 magnetization 14.8381743
Broyden mixing:
rms(total) = 0.23203E+02 rms(broyden)= 0.23203E+02
rms(prec ) = 0.23244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2231
1.2273 1.2273 1.1495 0.7746 0.6225 0.6225 0.6735 0.6069 0.6271 0.3559
0.3559 0.1693 0.1693 0.1496 0.1496 0.0933 0.0933 0.0837 0.0837 0.0838
0.0838 0.0590 0.0433 0.0420 0.0420 0.0376 0.0376 0.0321 0.0162 0.0149
0.0128 0.0128 0.0177 0.0117 0.0117 0.0081 0.0058 0.0032 0.0031 0.0015
0.0012 0.0005 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12544.12917637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.57498838
PAW double counting = 13593.94328084 -13035.35824283
entropy T*S EENTRO = 0.00896478
eigenvalues EBANDS = -848977.91850740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -848462.37365889 eV
energy without entropy = -848462.38262367 energy(sigma->0) = -848462.37664715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2802212E+06 (-0.1543884E+05)
number of electron 139.8910646 magnetization -0.4019330
augmentation part -7.4254261 magnetization 14.4481383
Broyden mixing:
rms(total) = 0.14620E+02 rms(broyden)= 0.14620E+02
rms(prec ) = 0.14649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1849
1.1844 1.1230 0.9078 0.8031 0.6446 0.5302 0.3725 0.3725 0.1730 0.1730
0.1455 0.1060 0.1060 0.0935 0.0935 0.0773 0.0773 0.0498 0.0498 0.0433
0.0433 0.0425 0.0335 0.0335 0.0184 0.0184 0.0159 0.0177 0.0100 0.0092
0.0092 0.0059 0.0024 0.0024 0.0026 0.0021 0.0013 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12544.64963485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.36498572
PAW double counting = 13587.28726445 -13028.67228210
entropy T*S EENTRO = 0.00321424
eigenvalues EBANDS = -568752.40082757
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -568241.14224110 eV
energy without entropy = -568241.14545534 energy(sigma->0) = -568241.14331251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2034
total energy-change (2. order) :-0.4302385E+06 (-0.1129461E+06)
number of electron 139.2587291 magnetization -0.3971954
augmentation part -7.4533077 magnetization 15.7749187
Broyden mixing:
rms(total) = 0.23346E+02 rms(broyden)= 0.23346E+02
rms(prec ) = 0.23377E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1845
1.1826 1.1234 0.9082 0.8030 0.6447 0.5303 0.3714 0.3714 0.1790 0.1790
0.1552 0.1255 0.1255 0.0994 0.0994 0.0907 0.0907 0.0564 0.0564 0.0478
0.0419 0.0419 0.0422 0.0340 0.0340 0.0218 0.0218 0.0155 0.0155 0.0170
0.0102 0.0082 0.0082 0.0026 0.0028 0.0028 0.0016 0.0006 0.0006 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12537.49147371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.97486983
PAW double counting = 13901.78021874 -13343.00228659
entropy T*S EENTRO = 0.01531195
eigenvalues EBANDS = -999000.60600927
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -998479.62409825 eV
energy without entropy = -998479.63941020 energy(sigma->0) = -998479.62920223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) : 0.2750379E+06 (-0.2926436E+06)
number of electron 135.2631813 magnetization -0.2394580
augmentation part -7.2524476 magnetization 14.7335776
Broyden mixing:
rms(total) = 0.30018E+02 rms(broyden)= 0.30018E+02
rms(prec ) = 0.30077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1804
1.1836 1.1216 0.9078 0.8032 0.6446 0.5315 0.3699 0.3699 0.1806 0.1806
0.1543 0.1250 0.1250 0.1013 0.1013 0.0905 0.0905 0.0625 0.0625 0.0446
0.0411 0.0411 0.0439 0.0352 0.0352 0.0216 0.0216 0.0168 0.0131 0.0131
0.0090 0.0107 0.0044 0.0044 0.0042 0.0027 0.0018 0.0019 0.0012 0.0012
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12537.60614742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.92812652
PAW double counting = 13893.98970238 -13336.18906785
entropy T*S EENTRO = 0.00043658
eigenvalues EBANDS = -723960.62278435
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -723441.70097671 eV
energy without entropy = -723441.70141329 energy(sigma->0) = -723441.70112224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.1744798E+06 (-0.9100444E+05)
number of electron 135.4127567 magnetization -0.4507122
augmentation part -7.4791181 magnetization 10.0701718
Broyden mixing:
rms(total) = 0.40445E+02 rms(broyden)= 0.40445E+02
rms(prec ) = 0.40478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1769
1.1824 1.1217 0.9078 0.8040 0.6445 0.5319 0.3698 0.3698 0.1719 0.1719
0.1539 0.1227 0.1227 0.1003 0.1003 0.0871 0.0871 0.0734 0.0734 0.0400
0.0416 0.0416 0.0453 0.0352 0.0352 0.0209 0.0209 0.0211 0.0211 0.0195
0.0170 0.0118 0.0099 0.0099 0.0052 0.0034 0.0034 0.0026 0.0014 0.0008
0.0008 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12541.45163223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.14508330
PAW double counting = 13941.71206447 -13382.88922309
entropy T*S EENTRO = -0.00381070
eigenvalues EBANDS = -549472.73708278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -548961.85975717 eV
energy without entropy = -548961.85594647 energy(sigma->0) = -548961.85848694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.1403512E+06 (-0.1141590E+06)
number of electron 137.0623527 magnetization -0.4107025
augmentation part -6.7426595 magnetization 20.5445737
Broyden mixing:
rms(total) = 0.62915E+02 rms(broyden)= 0.62872E+02
rms(prec ) = 0.63365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1740
1.1860 1.1194 0.9098 0.8038 0.6454 0.5316 0.3696 0.3696 0.1477 0.1477
0.1539 0.1190 0.1190 0.1016 0.1016 0.1085 0.1085 0.0892 0.0892 0.0477
0.0427 0.0427 0.0439 0.0327 0.0316 0.0316 0.0219 0.0219 0.0196 0.0196
0.0182 0.0182 0.0093 0.0092 0.0063 0.0063 0.0038 0.0038 0.0026 0.0014
0.0009 0.0009 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12537.27021669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.97986756
PAW double counting = 14015.06471110 -13454.02083213
entropy T*S EENTRO = -0.00467343
eigenvalues EBANDS = -409128.07928740
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408610.63515564 eV
energy without entropy = -408610.63048221 energy(sigma->0) = -408610.63359783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.2029862E+05 (-0.2877158E+05)
number of electron 145.7909173 magnetization -0.3478574
augmentation part -7.7624911 magnetization 10.4792865
Broyden mixing:
rms(total) = 0.35586E+02 rms(broyden)= 0.35534E+02
rms(prec ) = 0.35612E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1027
0.9994 0.6971 0.3974 0.1970 0.1970 0.1804 0.1511 0.1511 0.1502 0.1502
0.1143 0.0963 0.0885 0.0604 0.0598 0.0456 0.0456 0.0393 0.0393 0.0296
0.0296 0.0205 0.0205 0.0152 0.0152 0.0230 0.0206 0.0206 0.0182 0.0097
0.0097 0.0046 0.0033 0.0033 0.0015 0.0015 0.0013 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12540.27008953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.47015694
PAW double counting = 13999.98933999 -13441.14125150
entropy T*S EENTRO = 0.01082917
eigenvalues EBANDS = -388832.79041910
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388312.01673744 eV
energy without entropy = -388312.02756661 energy(sigma->0) = -388312.02034716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1272783E+07 (-0.1444728E+06)
number of electron 140.8704704 magnetization -0.3430970
augmentation part -7.5887396 magnetization 24.3974750
Broyden mixing:
rms(total) = 0.72248E+02 rms(broyden)= 0.72247E+02
rms(prec ) = 0.72319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1014
0.9994 0.6965 0.3973 0.1998 0.1998 0.1821 0.1569 0.1569 0.1527 0.1527
0.1099 0.1002 0.0890 0.0605 0.0536 0.0536 0.0462 0.0462 0.0364 0.0289
0.0289 0.0265 0.0265 0.0253 0.0183 0.0183 0.0197 0.0182 0.0182 0.0101
0.0101 0.0046 0.0040 0.0040 0.0020 0.0013 0.0012 0.0012 0.0006 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12535.85816005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.62632279
PAW double counting = 13697.20612556 -13138.46739175
entropy T*S EENTRO = -0.00935438
eigenvalues EBANDS = -1661628.06045305
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1661095.16054598 eV
energy without entropy = -1661095.15119160 energy(sigma->0) = -1661095.15742786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 2715
total energy-change (2. order) :-0.1322245E+13 (-0.1283137E+13)
number of electron 136.8785854 magnetization -0.3428375
augmentation part -6.4264169 magnetization 61.7468450
Broyden mixing:
rms(total) = 0.16660E+03 rms(broyden)= 0.16659E+03
rms(prec ) = 0.16699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0995
0.9992 0.6967 0.3985 0.2041 0.2041 0.1821 0.1573 0.1573 0.1539 0.1539
0.1229 0.0983 0.0983 0.0602 0.0509 0.0509 0.0455 0.0455 0.0381 0.0280
0.0280 0.0275 0.0275 0.0178 0.0178 0.0228 0.0188 0.0165 0.0165 0.0096
0.0096 0.0056 0.0056 0.0046 0.0011 0.0011 0.0012 0.0012 0.0011 0.0009
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12536.06442510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.39891659
PAW double counting = 13699.69785217 -13141.25313765
entropy T*S EENTRO = -0.01643897
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 2142
total energy-change (2. order) : 0.1322246E+13 (-0.2284685E+04)
number of electron 142.7817278 magnetization 0.5482376
augmentation part -5.9166172 magnetization -15.2597086
Broyden mixing:
rms(total) = 0.16199E+02 rms(broyden)= 0.16141E+02
rms(prec ) = 0.16160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0982
0.9995 0.6969 0.3988 0.2219 0.2219 0.1775 0.1775 0.1814 0.1490 0.1490
0.0971 0.0971 0.0876 0.0531 0.0546 0.0546 0.0445 0.0420 0.0420 0.0360
0.0360 0.0240 0.0240 0.0229 0.0186 0.0186 0.0186 0.0164 0.0164 0.0086
0.0064 0.0064 0.0063 0.0063 0.0044 0.0020 0.0016 0.0010 0.0010 0.0006
0.0006 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12536.38183611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.55130083
PAW double counting = 13705.87034191 -13146.92466980
entropy T*S EENTRO = -0.01691540
eigenvalues EBANDS = -841.80733611
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -318.15670588 eV
energy without entropy = -318.13979048 energy(sigma->0) = -318.15106741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) : 0.1582673E+03 (-0.9243848E+02)
number of electron 139.0021556 magnetization 0.3015334
augmentation part -6.5362939 magnetization 2.9599442
Broyden mixing:
rms(total) = 0.40033E+01 rms(broyden)= 0.39927E+01
rms(prec ) = 0.40122E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1117
1.0021 0.6957 0.3972 0.3255 0.3255 0.2598 0.2598 0.1903 0.1903 0.1823
0.1415 0.1415 0.1316 0.0931 0.0559 0.0559 0.0512 0.0483 0.0483 0.0406
0.0362 0.0362 0.0273 0.0273 0.0183 0.0134 0.0134 0.0163 0.0163 0.0178
0.0162 0.0106 0.0065 0.0065 0.0045 0.0045 0.0015 0.0015 0.0008 0.0008
0.0009 0.0009 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12551.23810891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.26158833
PAW double counting = 14249.08181754 -13689.59369336
entropy T*S EENTRO = 0.01580374
eigenvalues EBANDS = -673.54860231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.88936116 eV
energy without entropy = -159.90516490 energy(sigma->0) = -159.89462907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1604453E+03 (-0.9068406E+02)
number of electron 138.1631937 magnetization 0.2033904
augmentation part -6.7833837 magnetization 4.5337059
Broyden mixing:
rms(total) = 0.39322E+01 rms(broyden)= 0.39317E+01
rms(prec ) = 0.39498E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0849
0.5396 0.5396 0.2683 0.2683 0.2724 0.1944 0.1367 0.1367 0.1226 0.1226
0.1210 0.1210 0.0506 0.0599 0.0599 0.0406 0.0406 0.0399 0.0339 0.0339
0.0242 0.0242 0.0234 0.0234 0.0203 0.0133 0.0137 0.0137 0.0097 0.0079
0.0079 0.0037 0.0032 0.0014 0.0014 0.0011 0.0010 0.0010 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12553.47163082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.06596686
PAW double counting = 14650.22979313 -14091.08338988
entropy T*S EENTRO = -0.01153822
eigenvalues EBANDS = -824.58697982
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.33470200 eV
energy without entropy = -320.32316377 energy(sigma->0) = -320.33085592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 2460
total energy-change (2. order) :-0.3477415E+03 (-0.3185896E+03)
number of electron 138.3306196 magnetization 0.2121092
augmentation part -6.9127709 magnetization 9.2118291
Broyden mixing:
rms(total) = 0.63151E+01 rms(broyden)= 0.63151E+01
rms(prec ) = 0.63443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.5282 0.5282 0.2969 0.2623 0.2623 0.1835 0.1158 0.1208 0.1208 0.1215
0.1215 0.0764 0.0764 0.0683 0.0683 0.0647 0.0647 0.0520 0.0462 0.0266
0.0266 0.0244 0.0244 0.0250 0.0164 0.0164 0.0112 0.0112 0.0132 0.0132
0.0102 0.0058 0.0039 0.0028 0.0028 0.0026 0.0019 0.0017 0.0001 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12555.90521874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.54788175
PAW double counting = 14776.67424439 -14217.51655633
entropy T*S EENTRO = 0.00878334
eigenvalues EBANDS = -1168.44454183
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -668.07616045 eV
energy without entropy = -668.08494379 energy(sigma->0) = -668.07908823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) : 0.1650166E+02 (-0.3051618E+03)
number of electron 138.7702478 magnetization 0.2127748
augmentation part -6.8955156 magnetization 9.5772897
Broyden mixing:
rms(total) = 0.67613E+01 rms(broyden)= 0.67613E+01
rms(prec ) = 0.67790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0837
0.5464 0.5464 0.2896 0.2497 0.2497 0.1930 0.1365 0.1258 0.1258 0.1222
0.1222 0.0847 0.0847 0.0678 0.0678 0.0538 0.0445 0.0481 0.0481 0.0440
0.0372 0.0372 0.0289 0.0289 0.0191 0.0191 0.0200 0.0137 0.0137 0.0082
0.0082 0.0098 0.0043 0.0043 0.0039 0.0024 0.0017 0.0017 0.0012 0.0000
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12555.72369791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.32895281
PAW double counting = 14770.11235772 -14210.95315411
entropy T*S EENTRO = -0.00074823
eigenvalues EBANDS = -1152.33531339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -651.57449825 eV
energy without entropy = -651.57375002 energy(sigma->0) = -651.57424884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 2430
total energy-change (2. order) :-0.1612484E+04 (-0.8266254E+03)
number of electron 139.6591765 magnetization 0.2255687
augmentation part -6.9485391 magnetization 15.1987347
Broyden mixing:
rms(total) = 0.10635E+02 rms(broyden)= 0.10635E+02
rms(prec ) = 0.10663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
0.5634 0.5634 0.2789 0.2447 0.2447 0.1947 0.1095 0.1095 0.1356 0.1356
0.1210 0.1210 0.0902 0.0902 0.0552 0.0552 0.0506 0.0506 0.0494 0.0456
0.0363 0.0363 0.0264 0.0264 0.0187 0.0187 0.0213 0.0124 0.0142 0.0142
0.0107 0.0107 0.0093 0.0051 0.0051 0.0040 0.0027 0.0027 0.0009 0.0009
0.0005 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12553.95605219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.73813439
PAW double counting = 14752.42626440 -14193.26970796
entropy T*S EENTRO = 0.00610397
eigenvalues EBANDS = -2767.18197012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2264.05848582 eV
energy without entropy = -2264.06458979 energy(sigma->0) = -2264.06052048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1256128E+04 (-0.2768561E+04)
number of electron 139.6959013 magnetization 0.2210514
augmentation part -6.9034518 magnetization 12.7382397
Broyden mixing:
rms(total) = 0.10106E+02 rms(broyden)= 0.10106E+02
rms(prec ) = 0.10124E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0841
0.5646 0.5646 0.2788 0.2441 0.2441 0.1937 0.1591 0.1367 0.1367 0.1204
0.1204 0.1007 0.1007 0.0858 0.0858 0.0531 0.0531 0.0505 0.0429 0.0400
0.0400 0.0370 0.0294 0.0294 0.0273 0.0273 0.0183 0.0183 0.0194 0.0137
0.0137 0.0092 0.0099 0.0083 0.0083 0.0040 0.0026 0.0018 0.0018 0.0013
0.0013 0.0003 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12552.50769836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.41180514
PAW double counting = 14708.27957119 -14149.10970409
entropy T*S EENTRO = 0.00995215
eigenvalues EBANDS = -4026.10167116
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3520.18634495 eV
energy without entropy = -3520.19629710 energy(sigma->0) = -3520.18966234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.6213519E+04 (-0.8403037E+04)
number of electron 140.3197535 magnetization 0.3629299
augmentation part -6.9722380 magnetization 17.3071077
Broyden mixing:
rms(total) = 0.12366E+02 rms(broyden)= 0.12366E+02
rms(prec ) = 0.12397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0728
0.4151 0.4151 0.1903 0.1903 0.2097 0.2097 0.1576 0.1576 0.1422 0.1157
0.1157 0.0647 0.0647 0.0555 0.0430 0.0390 0.0386 0.0386 0.0288 0.0288
0.0284 0.0284 0.0227 0.0179 0.0179 0.0205 0.0088 0.0088 0.0092 0.0092
0.0076 0.0036 0.0036 0.0028 0.0009 0.0009 0.0010 0.0001 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12552.33305545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.34984783
PAW double counting = 14703.37375230 -14144.20173863
entropy T*S EENTRO = 0.01927712
eigenvalues EBANDS = -10239.86878685
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9733.70538887 eV
energy without entropy = -9733.72466600 energy(sigma->0) = -9733.71181458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 2187
total energy-change (2. order) :-0.1253660E+04 (-0.1055290E+05)
number of electron 141.0728844 magnetization 0.3568035
augmentation part -6.9056781 magnetization 14.7560132
Broyden mixing:
rms(total) = 0.10897E+02 rms(broyden)= 0.10897E+02
rms(prec ) = 0.10912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0717
0.4168 0.4168 0.2167 0.2167 0.1737 0.1737 0.1563 0.1563 0.1269 0.1202
0.1202 0.0721 0.0707 0.0707 0.0415 0.0415 0.0417 0.0374 0.0279 0.0279
0.0286 0.0286 0.0230 0.0213 0.0213 0.0207 0.0113 0.0113 0.0093 0.0093
0.0078 0.0056 0.0056 0.0043 0.0023 0.0010 0.0008 0.0008 0.0010 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12549.91063146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.33498474
PAW double counting = 14627.10389869 -14067.88982031
entropy T*S EENTRO = 0.00144955
eigenvalues EBANDS = -11496.99015194
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10987.36522974 eV
energy without entropy = -10987.36667929 energy(sigma->0) = -10987.36571292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 2442
total energy-change (2. order) :-0.5434975E+05 (-0.2619720E+05)
number of electron 140.1327010 magnetization 0.3567413
augmentation part -6.8736516 magnetization 24.9738344
Broyden mixing:
rms(total) = 0.18622E+02 rms(broyden)= 0.18622E+02
rms(prec ) = 0.18691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0711
0.4173 0.4173 0.2230 0.2230 0.1748 0.1748 0.1547 0.1547 0.1214 0.1214
0.1191 0.0724 0.0763 0.0763 0.0427 0.0427 0.0416 0.0383 0.0278 0.0278
0.0277 0.0277 0.0220 0.0220 0.0243 0.0218 0.0170 0.0190 0.0086 0.0086
0.0103 0.0078 0.0050 0.0050 0.0043 0.0018 0.0018 0.0009 0.0009 0.0010
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.28461655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.17882786
PAW double counting = 14628.67018974 -14069.44363841
entropy T*S EENTRO = -0.00595703
eigenvalues EBANDS = -65847.52294124
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65337.11078087 eV
energy without entropy = -65337.10482385 energy(sigma->0) = -65337.10879520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.9320696E+05 (-0.1468686E+06)
number of electron 140.2262978 magnetization 0.3670754
augmentation part -6.8363341 magnetization 26.4820022
Broyden mixing:
rms(total) = 0.28735E+02 rms(broyden)= 0.28735E+02
rms(prec ) = 0.28807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0695
0.4188 0.4188 0.2208 0.2208 0.1876 0.1876 0.1502 0.1502 0.1201 0.1201
0.1181 0.0767 0.0767 0.0578 0.0424 0.0424 0.0421 0.0409 0.0277 0.0277
0.0277 0.0277 0.0219 0.0219 0.0222 0.0245 0.0175 0.0195 0.0089 0.0089
0.0104 0.0078 0.0049 0.0049 0.0040 0.0019 0.0019 0.0009 0.0009 0.0010
0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.27977296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.70674068
PAW double counting = 14628.70758166 -14069.48097753
entropy T*S EENTRO = -0.00886238
eigenvalues EBANDS = -159052.95894320
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158544.07270462 eV
energy without entropy = -158544.06384224 energy(sigma->0) = -158544.06975050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) : 0.1598240E+05 (-0.1141611E+06)
number of electron 139.4127127 magnetization 0.3756239
augmentation part -6.7697096 magnetization 30.3738472
Broyden mixing:
rms(total) = 0.44212E+02 rms(broyden)= 0.44212E+02
rms(prec ) = 0.44296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0680
0.4179 0.4179 0.1886 0.1886 0.2206 0.2206 0.1504 0.1504 0.1204 0.1204
0.1170 0.0746 0.0746 0.0578 0.0424 0.0424 0.0426 0.0406 0.0287 0.0287
0.0284 0.0284 0.0245 0.0231 0.0231 0.0199 0.0199 0.0193 0.0104 0.0093
0.0093 0.0072 0.0056 0.0056 0.0029 0.0025 0.0025 0.0009 0.0009 0.0007
0.0007 0.0003 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.50483626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.55040153
PAW double counting = 14646.50696907 -14087.28271935
entropy T*S EENTRO = 0.00708477
eigenvalues EBANDS = -143070.50811139
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142561.67700422 eV
energy without entropy = -142561.68408899 energy(sigma->0) = -142561.67936581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 2493
total energy-change (2. order) :-0.2015933E+04 (-0.1365650E+06)
number of electron 139.5877217 magnetization 0.2750007
augmentation part -6.6401542 magnetization 35.2635010
Broyden mixing:
rms(total) = 0.56039E+02 rms(broyden)= 0.56039E+02
rms(prec ) = 0.56144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0668
0.3950 0.3950 0.2420 0.2266 0.2266 0.1329 0.1329 0.1040 0.1040 0.0900
0.0638 0.0638 0.0608 0.0418 0.0338 0.0338 0.0304 0.0304 0.0333 0.0260
0.0260 0.0240 0.0234 0.0205 0.0205 0.0200 0.0115 0.0104 0.0104 0.0087
0.0087 0.0067 0.0067 0.0023 0.0023 0.0010 0.0010 0.0007 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.59615602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.80861502
PAW double counting = 14644.17626821 -14084.95884710
entropy T*S EENTRO = -0.00670238
eigenvalues EBANDS = -145085.07127843
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144577.61032026 eV
energy without entropy = -144577.60361789 energy(sigma->0) = -144577.60808614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1562989E+06 (-0.2876958E+06)
number of electron 138.7766883 magnetization 0.2787854
augmentation part -6.5066971 magnetization 31.2144137
Broyden mixing:
rms(total) = 0.67140E+02 rms(broyden)= 0.67140E+02
rms(prec ) = 0.67245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0657
0.4031 0.4031 0.2499 0.2279 0.2279 0.1179 0.1179 0.1022 0.1022 0.0884
0.0709 0.0709 0.0570 0.0418 0.0326 0.0326 0.0333 0.0298 0.0298 0.0281
0.0281 0.0228 0.0228 0.0197 0.0182 0.0182 0.0142 0.0139 0.0139 0.0108
0.0108 0.0119 0.0067 0.0054 0.0054 0.0012 0.0012 0.0007 0.0003 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12551.87563253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.50390786
PAW double counting = 14623.57174119 -14064.39839127
entropy T*S EENTRO = 0.00995356
eigenvalues EBANDS = -301383.00519888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -300876.54642532 eV
energy without entropy = -300876.55637888 energy(sigma->0) = -300876.54974317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.1261497E+06 (-0.1533021E+06)
number of electron 140.3087267 magnetization 0.2783765
augmentation part -6.4972973 magnetization 38.2358458
Broyden mixing:
rms(total) = 0.73328E+02 rms(broyden)= 0.73327E+02
rms(prec ) = 0.73441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0648
0.4023 0.4023 0.2502 0.2273 0.2273 0.1105 0.1105 0.0994 0.0994 0.0851
0.0825 0.0825 0.0570 0.0427 0.0359 0.0327 0.0327 0.0290 0.0290 0.0282
0.0282 0.0274 0.0211 0.0211 0.0197 0.0197 0.0153 0.0153 0.0180 0.0180
0.0130 0.0130 0.0092 0.0061 0.0021 0.0026 0.0020 0.0011 0.0011 0.0007
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12551.25836487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.71472816
PAW double counting = 14642.23171738 -14083.05822652
entropy T*S EENTRO = -0.00295092
eigenvalues EBANDS = -175232.65126342
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174726.79880604 eV
energy without entropy = -174726.79585512 energy(sigma->0) = -174726.79782240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) :-0.1771778E+06 (-0.3349320E+06)
number of electron 138.7372228 magnetization 0.2568355
augmentation part -6.4737675 magnetization 38.8764289
Broyden mixing:
rms(total) = 0.92258E+02 rms(broyden)= 0.92258E+02
rms(prec ) = 0.92370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0641
0.4058 0.4058 0.2503 0.2261 0.2261 0.1129 0.1129 0.1036 0.1036 0.0879
0.0879 0.0837 0.0567 0.0431 0.0367 0.0331 0.0331 0.0292 0.0292 0.0273
0.0271 0.0271 0.0203 0.0203 0.0213 0.0213 0.0196 0.0196 0.0152 0.0152
0.0119 0.0119 0.0096 0.0057 0.0057 0.0028 0.0028 0.0012 0.0012 0.0006
0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12551.29468074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.34810381
PAW double counting = 14638.82668148 -14079.65720063
entropy T*S EENTRO = -0.00138879
eigenvalues EBANDS = -352412.73054242
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351904.55022445 eV
energy without entropy = -351904.54883566 energy(sigma->0) = -351904.54976152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 2385
total energy-change (2. order) :-0.6736688E+05 (-0.3852267E+06)
number of electron 138.0632378 magnetization 0.2405978
augmentation part -6.5133626 magnetization 42.5604016
Broyden mixing:
rms(total) = 0.13162E+03 rms(broyden)= 0.13162E+03
rms(prec ) = 0.13173E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0633
0.4067 0.4067 0.2533 0.2299 0.2299 0.1423 0.1423 0.0867 0.0867 0.0917
0.0917 0.0769 0.0425 0.0518 0.0275 0.0275 0.0285 0.0285 0.0296 0.0296
0.0259 0.0259 0.0240 0.0240 0.0215 0.0215 0.0186 0.0186 0.0161 0.0161
0.0137 0.0120 0.0096 0.0059 0.0059 0.0043 0.0020 0.0020 0.0017 0.0017
0.0010 0.0010 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.65890381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.71568937
PAW double counting = 14634.19992981 -14075.02390522
entropy T*S EENTRO = 0.00305734
eigenvalues EBANDS = -419777.88909602
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419271.42959681 eV
energy without entropy = -419271.43265414 energy(sigma->0) = -419271.43061592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 2595
total energy-change (2. order) :-0.6236981E+06 (-0.9287599E+06)
number of electron 137.8020169 magnetization 0.2051123
augmentation part -7.8218204 magnetization 53.3472117
Broyden mixing:
rms(total) = 0.20740E+03 rms(broyden)= 0.20740E+03
rms(prec ) = 0.20751E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0603
0.3140 0.3140 0.2764 0.2764 0.1743 0.1743 0.0950 0.0950 0.0886 0.0816
0.0498 0.0498 0.0426 0.0384 0.0309 0.0309 0.0249 0.0249 0.0239 0.0239
0.0230 0.0230 0.0236 0.0213 0.0170 0.0121 0.0106 0.0110 0.0075 0.0075
0.0075 0.0075 0.0041 0.0041 0.0013 0.0013 0.0009 0.0009 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8970.56722277
-Hartree energ DENC = -12550.18475642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.59241311
PAW double counting = 14654.49684019 -14095.31168399
entropy T*S EENTRO = -0.01229085
eigenvalues EBANDS = -1043475.54545180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1042969.49474553 eV
energy without entropy = -1042969.48245467 energy(sigma->0) = -1042969.49064857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
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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 = 11 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------