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 09:22:57
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 0.851 0.233 0.428- 4 2.34 13 2.38 20 2.43
3 0.136 0.448 0.196- 8 2.31 17 2.35 7 2.38 1 2.42
4 0.094 0.283 0.334- 18 2.28 2 2.34 7 2.35 8 2.65
5 0.818 0.333 0.026- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.958 0.421 0.519- 8 2.33 13 2.37 24 2.41 11 2.41 9 2.61
7 0.082 0.333 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.199 0.407 0.391- 3 2.31 6 2.33 22 2.37 18 2.62 4 2.65
9 0.833 0.545 0.520- 27 2.37 11 2.37 6 2.61
10 0.772 0.244 0.883- 5 2.38 28 2.38 12 2.40 31 2.46
11 0.061 0.511 0.653- 16 2.36 9 2.37 6 2.41 25 2.43
12 0.014 0.205 0.762- 26 2.35 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 2.51 12 2.52
16 0.098 0.435 0.819- 14 2.33 30 2.35 11 2.36 15 2.38
17 0.422 0.461 0.122- 19 2.29 30 2.33 3 2.35 23 2.50
18 0.364 0.292 0.421- 4 2.28 29 2.33 20 2.35 8 2.62
19 0.690 0.484 0.208- 17 2.29 1 2.31 24 2.34
20 0.643 0.313 0.341- 23 2.34 18 2.35 24 2.41 2 2.43
21 0.326 0.317 0.011- 7 2.34 26 2.35 23 2.37 30 2.38
22 0.434 0.438 0.521- 8 2.37 24 2.38 27 2.46 29 2.46 25 2.51
23 0.562 0.346 0.142- 20 2.34 5 2.34 21 2.37 17 2.50
24 0.693 0.429 0.400- 19 2.34 22 2.38 6 2.41 20 2.41
25 0.320 0.556 0.552- 35 1.71 11 2.43 22 2.51 27 2.53
26 0.275 0.231 0.865- 21 2.35 12 2.35 28 2.41 15 2.51
27 0.599 0.516 0.653- 35 1.69 32 2.36 9 2.37 22 2.46 25 2.53
28 0.538 0.209 0.751- 10 2.38 26 2.41 31 2.53
29 0.397 0.328 0.624- 18 2.33 15 2.33 31 2.38 22 2.46
30 0.368 0.426 0.920- 32 2.33 17 2.33 16 2.35 21 2.38
31 0.670 0.326 0.728- 13 2.32 29 2.38 32 2.38 10 2.46 28 2.53
32 0.631 0.436 0.814- 30 2.33 14 2.35 27 2.36 31 2.38
33 0.652 0.702 0.624- 34 0.75
34 0.667 0.715 0.560- 33 0.75
35 0.452 0.579 0.672- 27 1.69 25 1.71
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)
0.930611260 0.527841930 0.108278240
0.850963080 0.232784010 0.428011110
0.136057810 0.447813770 0.196129550
0.093832860 0.282740680 0.333596800
0.817961480 0.333104910 0.026388270
0.957903830 0.421481200 0.519073100
0.081887070 0.333190370 0.137215610
0.198974120 0.407055510 0.390628300
0.832566820 0.544993100 0.520271550
0.771619890 0.243721990 0.882530910
0.061443780 0.510748960 0.652985810
0.014363080 0.205290660 0.761708250
0.901622270 0.310242050 0.592979640
0.863974630 0.443927220 0.955194710
0.137940360 0.323242590 0.736818990
0.097975670 0.434629730 0.818877050
0.422305990 0.461015090 0.121949000
0.363981230 0.291650070 0.421106160
0.689553680 0.483663910 0.208202190
0.643209500 0.312680500 0.340807320
0.326213760 0.317138340 0.010833770
0.434008310 0.438111000 0.520632950
0.561945780 0.346492290 0.141795040
0.693360790 0.429202020 0.400485410
0.320037180 0.556499540 0.552271820
0.274872190 0.231155000 0.865277210
0.599407420 0.516082270 0.653414750
0.538442530 0.209092500 0.751400540
0.397171190 0.327900160 0.624004490
0.368128190 0.426390700 0.919992580
0.670289810 0.326213000 0.728009900
0.630975840 0.436438490 0.814199590
0.652197450 0.702367790 0.624386410
0.667488630 0.714766350 0.560073870
0.452172850 0.579004440 0.672361360
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)
0.93061126 0.52784193 0.10827824
0.85096308 0.23278401 0.42801111
0.13605781 0.44781377 0.19612955
0.09383286 0.28274068 0.33359680
0.81796148 0.33310491 0.02638827
0.95790383 0.42148120 0.51907310
0.08188707 0.33319037 0.13721561
0.19897412 0.40705551 0.39062830
0.83256682 0.54499310 0.52027155
0.77161989 0.24372199 0.88253091
0.06144378 0.51074896 0.65298581
0.01436308 0.20529066 0.76170825
0.90162227 0.31024205 0.59297964
0.86397463 0.44392722 0.95519471
0.13794036 0.32324259 0.73681899
0.09797567 0.43462973 0.81887705
0.42230599 0.46101509 0.12194900
0.36398123 0.29165007 0.42110616
0.68955368 0.48366391 0.20820219
0.64320950 0.31268050 0.34080732
0.32621376 0.31713834 0.01083377
0.43400831 0.43811100 0.52063295
0.56194578 0.34649229 0.14179504
0.69336079 0.42920202 0.40048541
0.32003718 0.55649954 0.55227182
0.27487219 0.23115500 0.86527721
0.59940742 0.51608227 0.65341475
0.53844253 0.20909250 0.75140054
0.39717119 0.32790016 0.62400449
0.36812819 0.42639070 0.91999258
0.67028981 0.32621300 0.72800990
0.63097584 0.43643849 0.81419959
0.65219745 0.70236779 0.62438641
0.66748863 0.71476635 0.56007387
0.45217285 0.57900444 0.67236136
position of ions in cartesian coordinates (Angst):
7.13136715 10.37900865 1.17343944
6.52101518 4.57725527 4.63846768
1.04262460 8.80540694 2.12550693
0.71905059 5.55955826 3.61527526
6.26812062 6.54987516 0.28597654
7.34051284 8.28762698 5.62533014
0.62750881 6.55155556 1.48704124
1.52475858 8.00397320 4.23334045
6.38004280 10.71625382 5.63831806
5.91300038 4.79232986 9.56421693
0.47084983 10.04290788 7.07657700
0.11006572 4.03665078 8.25483035
6.90922162 6.10032045 6.42627453
6.62072399 8.72898532 10.35169342
1.05705077 6.35595137 7.98509897
0.75079736 8.54616784 8.87438350
3.23617303 9.06498582 1.32159302
2.78922456 5.73474449 4.56363694
5.28411881 9.51033183 2.25634127
4.92897872 6.14826794 3.69341754
2.49980866 6.23592289 0.11740838
3.32584908 8.61462040 5.64223464
4.30624671 6.81311255 1.53666972
5.31329307 8.43944224 4.34016451
2.45247691 10.94250610 5.98511330
2.10637308 4.54522388 9.37723410
4.59331900 10.14777728 7.08122553
4.12613895 4.11140674 8.14312302
3.04356255 6.44753364 6.76249890
2.82100313 8.38416297 9.97019879
5.13649784 6.41435884 7.88963257
4.83523096 8.58173367 8.82369265
4.99785428 13.81072809 6.76663787
5.11503212 14.05452222 6.06966615
3.46504577 11.38502220 7.28655487
--------------------------------------------------------------------------------------------------------
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 254496. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3164. 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 1354
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) : 0.5992681E+03 (-0.3891486E+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 = 8984.71877097
-Hartree energ DENC = -12265.32294900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14454981
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00731841
eigenvalues EBANDS = -197.43395407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.26806788 eV
energy without entropy = 599.27538629 energy(sigma->0) = 599.27050735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.6882399E+03 (-0.6534321E+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 = 8984.71877097
-Hartree energ DENC = -12265.32294900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14454981
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00130578
eigenvalues EBANDS = -885.67983914
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97180455 eV
energy without entropy = -88.97049878 energy(sigma->0) = -88.97136930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7363218E+02 (-0.7187748E+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 = 8984.71877097
-Hartree energ DENC = -12265.32294900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14454981
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02377263
eigenvalues EBANDS = -959.28955159
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.60398386 eV
energy without entropy = -162.58021123 energy(sigma->0) = -162.59605965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2973540E+01 (-0.2955072E+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 = 8984.71877097
-Hartree energ DENC = -12265.32294900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14454981
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02530425
eigenvalues EBANDS = -962.26155978
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.57752366 eV
energy without entropy = -165.55221942 energy(sigma->0) = -165.56908891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.1447321E+00 (-0.1446584E+00)
number of electron 135.9999982 magnetization 30.2968700
augmentation part -6.9871435 magnetization 27.0722312
Broyden mixing:
rms(total) = 0.25383E+01 rms(broyden)= 0.25381E+01
rms(prec ) = 0.26772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12265.32294900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.14454981
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02532823
eigenvalues EBANDS = -962.40626789
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.72225577 eV
energy without entropy = -165.69692753 energy(sigma->0) = -165.71381302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) : 0.2746211E+02 (-0.5739981E+01)
number of electron 135.9999985 magnetization 24.7370100
augmentation part -7.0294764 magnetization 21.2587188
Broyden mixing:
rms(total) = 0.15964E+01 rms(broyden)= 0.15963E+01
rms(prec ) = 0.16841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0171
1.0171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12374.12793595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.00265302
PAW double counting = 6204.42947726 -5644.92770436
entropy T*S EENTRO = -0.01275304
eigenvalues EBANDS = -842.42513454
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.26014499 eV
energy without entropy = -138.24739194 energy(sigma->0) = -138.25589397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.1353501E+03 (-0.4803639E+02)
number of electron 136.0000015 magnetization 24.2621356
augmentation part -7.0806620 magnetization 24.1891134
Broyden mixing:
rms(total) = 0.40628E+01 rms(broyden)= 0.39821E+01
rms(prec ) = 0.42416E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5601
1.0408 0.0793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.02051325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.51175373
PAW double counting = 10049.57478077 -9491.32450672
entropy T*S EENTRO = 0.00474727
eigenvalues EBANDS = -885.13959508
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -273.61028208 eV
energy without entropy = -273.61502934 energy(sigma->0) = -273.61186450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.1408756E+03 (-0.1989513E+03)
number of electron 135.9999985 magnetization 20.9355920
augmentation part -7.0807949 magnetization 18.5196863
Broyden mixing:
rms(total) = 0.12874E+01 rms(broyden)= 0.11075E+01
rms(prec ) = 0.11440E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7391
1.4596 0.6482 0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.20551296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.76413879
PAW double counting = 10244.03963862 -9685.42944286
entropy T*S EENTRO = -0.03590367
eigenvalues EBANDS = -752.14589582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -132.73469682 eV
energy without entropy = -132.69879316 energy(sigma->0) = -132.72272893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2292
total energy-change (2. order) :-0.9168662E+01 (-0.8579864E+00)
number of electron 135.9999983 magnetization 16.8281292
augmentation part -7.0218019 magnetization 14.6143261
Broyden mixing:
rms(total) = 0.84464E+00 rms(broyden)= 0.83427E+00
rms(prec ) = 0.86502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
1.9188 0.9212 0.6146 0.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12486.40304492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.34076657
PAW double counting = 11704.14620169 -11145.68070746
entropy T*S EENTRO = -0.03191714
eigenvalues EBANDS = -739.39968358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.90335931 eV
energy without entropy = -141.87144217 energy(sigma->0) = -141.89272026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.1623301E+01 (-0.1027554E+03)
number of electron 135.9999984 magnetization 15.7755902
augmentation part -6.9518545 magnetization 14.1954952
Broyden mixing:
rms(total) = 0.79985E+00 rms(broyden)= 0.79948E+00
rms(prec ) = 0.81998E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.9398 0.8460 0.1098 0.5441 0.3657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12508.92463421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.51528667
PAW double counting = 12822.10525464 -12264.69385528
entropy T*S EENTRO = -0.01913051
eigenvalues EBANDS = -712.03896525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.28005863 eV
energy without entropy = -140.26092812 energy(sigma->0) = -140.27368179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) :-0.8921509E+01 (-0.6036974E+01)
number of electron 135.9999982 magnetization 12.0539114
augmentation part -6.9316781 magnetization 10.6807083
Broyden mixing:
rms(total) = 0.63641E+00 rms(broyden)= 0.63627E+00
rms(prec ) = 0.65524E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9140
2.5147 0.9634 0.9634 0.6348 0.1099 0.2977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12512.51618600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.39077269
PAW double counting = 12992.44022082 -12434.65231221
entropy T*S EENTRO = -0.01226571
eigenvalues EBANDS = -716.87681005
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.20156718 eV
energy without entropy = -149.18930147 energy(sigma->0) = -149.19747861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.5933408E+00 (-0.1066310E+02)
number of electron 135.9999985 magnetization 7.3397282
augmentation part -6.9347500 magnetization 6.5036777
Broyden mixing:
rms(total) = 0.50099E+00 rms(broyden)= 0.50085E+00
rms(prec ) = 0.51168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0270
2.9707 1.2158 1.2158 0.7917 0.6081 0.1099 0.2768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12530.21080482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.32672629
PAW double counting = 13600.42796919 -13043.06909052
entropy T*S EENTRO = 0.01012855
eigenvalues EBANDS = -697.43294278
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.79490802 eV
energy without entropy = -149.80503657 energy(sigma->0) = -149.79828420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1084089E+02 (-0.2357511E+01)
number of electron 135.9999983 magnetization 5.2793236
augmentation part -6.9228862 magnetization 5.0724144
Broyden mixing:
rms(total) = 0.38894E+00 rms(broyden)= 0.38889E+00
rms(prec ) = 0.40305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0867
3.3323 1.8505 0.9528 0.9528 0.6539 0.5714 0.1099 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12532.68092267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.69425440
PAW double counting = 13602.08072208 -13044.09654926
entropy T*S EENTRO = -0.00095977
eigenvalues EBANDS = -702.05039751
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.63580288 eV
energy without entropy = -160.63484311 energy(sigma->0) = -160.63548295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.3263634E+03 (-0.2511493E+03)
number of electron 136.0000019 magnetization 5.2892390
augmentation part -6.8455886 magnetization 5.5796233
Broyden mixing:
rms(total) = 0.63741E+01 rms(broyden)= 0.63159E+01
rms(prec ) = 0.65799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9690
3.3290 1.8678 0.9515 0.9515 0.6597 0.5768 0.1099 0.2701 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12526.00121682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.62400637
PAW double counting = 13331.21411117 -12773.14464729
entropy T*S EENTRO = -0.00449877
eigenvalues EBANDS = -1032.24550378
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.99920319 eV
energy without entropy = -486.99470442 energy(sigma->0) = -486.99770360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) : 0.3255026E+03 (-0.2895935E+03)
number of electron 135.9999982 magnetization 4.4013756
augmentation part -6.8809080 magnetization 4.4377463
Broyden mixing:
rms(total) = 0.87561E+00 rms(broyden)= 0.53153E+00
rms(prec ) = 0.54721E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9128
3.4042 1.7891 0.9938 0.9938 0.5762 0.5762 0.1099 0.4009 0.2797 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12526.21887083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.46169031
PAW double counting = 13337.95365817 -12779.81314062
entropy T*S EENTRO = 0.01748027
eigenvalues EBANDS = -709.78057493
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.49657958 eV
energy without entropy = -161.51405985 energy(sigma->0) = -161.50240633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.6571324E+01 (-0.1224540E+01)
number of electron 135.9999982 magnetization 2.8141216
augmentation part -6.8898242 magnetization 2.9070612
Broyden mixing:
rms(total) = 0.38580E+00 rms(broyden)= 0.36108E+00
rms(prec ) = 0.37985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0668
4.1333 2.2455 1.1767 1.1767 0.9336 0.1099 0.6375 0.6375 0.2733 0.4064
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12520.71253176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.79567056
PAW double counting = 13464.48365377 -12906.49583561
entropy T*S EENTRO = 0.02526786
eigenvalues EBANDS = -717.37934610
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.06790374 eV
energy without entropy = -168.09317161 energy(sigma->0) = -168.07632636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3322770E+01 (-0.2208004E+00)
number of electron 135.9999982 magnetization 1.4196373
augmentation part -6.8832295 magnetization 1.4427553
Broyden mixing:
rms(total) = 0.28799E+00 rms(broyden)= 0.28666E+00
rms(prec ) = 0.30407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1480
5.2906 2.3951 1.1637 1.0131 1.0131 0.7833 0.6041 0.6041 0.1099 0.5209
0.2733 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12510.52596188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.14749046
PAW double counting = 13264.55930364 -12706.85565780
entropy T*S EENTRO = 0.02536774
eigenvalues EBANDS = -728.25279376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.39067386 eV
energy without entropy = -171.41604160 energy(sigma->0) = -171.39912977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.2432435E+01 (-0.1410117E+00)
number of electron 135.9999982 magnetization 1.0684206
augmentation part -6.8887515 magnetization 1.0363916
Broyden mixing:
rms(total) = 0.28362E+00 rms(broyden)= 0.28352E+00
rms(prec ) = 0.30310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
5.6483 2.5088 1.0996 1.0996 1.0759 1.0759 0.6944 0.6944 0.1099 0.5780
0.4807 0.2732 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12505.30460723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.41264290
PAW double counting = 13132.30815788 -12574.63155417
entropy T*S EENTRO = 0.02412207
eigenvalues EBANDS = -734.61314333
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.82310902 eV
energy without entropy = -173.84723109 energy(sigma->0) = -173.83114971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.5287948E+00 (-0.2896153E-01)
number of electron 135.9999982 magnetization 0.7066723
augmentation part -6.9000569 magnetization 0.6750948
Broyden mixing:
rms(total) = 0.26435E+00 rms(broyden)= 0.26434E+00
rms(prec ) = 0.28283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
6.1804 2.9021 1.4956 1.4956 0.9440 0.9440 0.1099 0.9001 0.5984 0.5984
0.6513 0.4939 0.2733 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12500.65357618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.94313393
PAW double counting = 13003.05827549 -12445.41281026
entropy T*S EENTRO = 0.02486895
eigenvalues EBANDS = -739.23208656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.35190383 eV
energy without entropy = -174.37677278 energy(sigma->0) = -174.36019348
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5741276E+01 (-0.9237716E+01)
number of electron 135.9999985 magnetization 0.6773400
augmentation part -6.9139238 magnetization 0.6647485
Broyden mixing:
rms(total) = 0.35692E+00 rms(broyden)= 0.35666E+00
rms(prec ) = 0.37270E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
6.3223 2.9085 1.3364 1.3364 0.9741 0.9741 0.9444 0.1099 0.6019 0.6019
0.6348 0.5069 0.2731 0.2439 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12492.04001616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.41826450
PAW double counting = 12806.93788458 -12249.43167772
entropy T*S EENTRO = 0.02534403
eigenvalues EBANDS = -741.49045676
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.61062786 eV
energy without entropy = -168.63597189 energy(sigma->0) = -168.61907587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2682
total energy-change (2. order) :-0.4525787E+04 (-0.4196554E+04)
number of electron 136.0000064 magnetization 0.6715875
augmentation part -6.7709133 magnetization 5.5211688
Broyden mixing:
rms(total) = 0.93679E+01 rms(broyden)= 0.91798E+01
rms(prec ) = 0.99582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1107
6.3214 2.9094 1.3374 1.3374 0.9733 0.9733 0.9448 0.6350 0.6017 0.6017
0.5069 0.1099 0.2731 0.2426 0.0000 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12491.45807250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42970870
PAW double counting = 12827.08047453 -12255.80251179
entropy T*S EENTRO = -0.00419074
eigenvalues EBANDS = -5281.58978010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4694.39723063 eV
energy without entropy = -4694.39303990 energy(sigma->0) = -4694.39583372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.4536052E+04 (-0.2304158E+04)
number of electron 135.9999987 magnetization 0.5883175
augmentation part -6.8288347 magnetization 1.3139635
Broyden mixing:
rms(total) = 0.16373E+01 rms(broyden)= 0.68783E+00
rms(prec ) = 0.73186E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0380
6.3700 2.7615 1.3486 1.3486 0.9737 0.9737 0.9435 0.6020 0.6020 0.6248
0.5095 0.2732 0.1099 0.1549 0.0458 0.0042 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12492.47693887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.74150012
PAW double counting = 12812.81177417 -12258.45848967
entropy T*S EENTRO = -0.01120848
eigenvalues EBANDS = -732.27582037
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158.34562467 eV
energy without entropy = -158.33441619 energy(sigma->0) = -158.34188851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1326561E+02 (-0.7166822E+01)
number of electron 135.9999984 magnetization 0.6619631
augmentation part -6.9012600 magnetization 0.6387153
Broyden mixing:
rms(total) = 0.35477E+00 rms(broyden)= 0.17800E+00
rms(prec ) = 0.18719E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0089
6.3592 2.7513 1.6587 1.1734 0.9845 0.9845 0.9127 0.6567 0.5899 0.5899
0.4958 0.1099 0.2733 0.3500 0.1329 0.1329 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12493.34673759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.99548246
PAW double counting = 13072.95729284 -12515.59520165
entropy T*S EENTRO = 0.02567026
eigenvalues EBANDS = -743.46333529
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.61123522 eV
energy without entropy = -171.63690548 energy(sigma->0) = -171.61979197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.2522147E+01 (-0.1138000E+01)
number of electron 135.9999982 magnetization 0.4832453
augmentation part -6.8998141 magnetization 0.4603511
Broyden mixing:
rms(total) = 0.23683E+00 rms(broyden)= 0.22725E+00
rms(prec ) = 0.23928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0153
6.4748 2.8506 1.9737 1.0156 1.0156 0.9862 0.9862 0.1099 0.5845 0.5845
0.6059 0.5451 0.4423 0.4423 0.2733 0.1979 0.1979 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12488.87396965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.56460108
PAW double counting = 13050.43548062 -12493.36016482
entropy T*S EENTRO = 0.02539962
eigenvalues EBANDS = -749.60208516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13338181 eV
energy without entropy = -174.15878143 energy(sigma->0) = -174.14184835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) : 0.2587964E+01 (-0.4423617E+00)
number of electron 135.9999984 magnetization 0.4853422
augmentation part -6.9075512 magnetization 0.4796016
Broyden mixing:
rms(total) = 0.19508E+00 rms(broyden)= 0.19486E+00
rms(prec ) = 0.20491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9669
6.4757 2.8493 1.9629 1.0189 1.0189 0.9766 0.9766 0.5903 0.5903 0.6183
0.5242 0.4191 0.4191 0.2733 0.1099 0.2029 0.2029 0.1050 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12487.87535739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61833494
PAW double counting = 13024.69261896 -12467.92923936
entropy T*S EENTRO = 0.02468867
eigenvalues EBANDS = -747.64635257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.54541798 eV
energy without entropy = -171.57010665 energy(sigma->0) = -171.55364754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.8644804E+00 (-0.8408054E-01)
number of electron 135.9999983 magnetization 0.3955041
augmentation part -6.9078529 magnetization 0.3898507
Broyden mixing:
rms(total) = 0.16180E+00 rms(broyden)= 0.16176E+00
rms(prec ) = 0.17197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9622
6.6252 2.5148 2.2422 1.1272 1.1272 0.9787 0.9787 0.6178 0.5964 0.5964
0.5275 0.5275 0.4748 0.1099 0.2733 0.4066 0.2086 0.2086 0.0604 0.0042
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12487.88473030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60869795
PAW double counting = 13023.26606185 -12465.98569106
entropy T*S EENTRO = 0.02469986
eigenvalues EBANDS = -749.02809947
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.40989841 eV
energy without entropy = -172.43459827 energy(sigma->0) = -172.41813170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1860073E+01 (-0.1786296E+00)
number of electron 135.9999982 magnetization 0.3243423
augmentation part -6.9040352 magnetization 0.3200896
Broyden mixing:
rms(total) = 0.17899E+00 rms(broyden)= 0.17892E+00
rms(prec ) = 0.19395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9881
6.6801 2.6540 2.6540 1.2297 1.2297 0.9844 0.9844 0.5567 0.5567 0.6747
0.6747 0.5826 0.5826 0.4769 0.1099 0.2733 0.3370 0.2090 0.2090 0.0734
0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12487.70383361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.61347683
PAW double counting = 13009.13766063 -12451.54013214
entropy T*S EENTRO = 0.02477856
eigenvalues EBANDS = -751.38152667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.26997141 eV
energy without entropy = -174.29474996 energy(sigma->0) = -174.27823093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) : 0.1108046E+01 (-0.4963846E-01)
number of electron 135.9999982 magnetization 0.2730514
augmentation part -6.9055052 magnetization 0.2704352
Broyden mixing:
rms(total) = 0.13526E+00 rms(broyden)= 0.13524E+00
rms(prec ) = 0.15003E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9870
6.7419 2.7471 2.7471 1.2203 1.2203 0.9341 0.9341 0.7766 0.7766 0.6495
0.6495 0.5820 0.5325 0.5325 0.4364 0.1099 0.2733 0.3412 0.2093 0.2093
0.0731 0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12484.60421831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71026316
PAW double counting = 12983.09768334 -12424.69976282
entropy T*S EENTRO = 0.02493647
eigenvalues EBANDS = -754.07685980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.16192563 eV
energy without entropy = -173.18686210 energy(sigma->0) = -173.17023779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) :-0.1189765E+00 (-0.1928805E-02)
number of electron 135.9999982 magnetization 0.1988630
augmentation part -6.9060643 magnetization 0.1947298
Broyden mixing:
rms(total) = 0.12252E+00 rms(broyden)= 0.12252E+00
rms(prec ) = 0.13703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
6.8575 2.5926 2.5926 1.4575 0.8978 0.8978 1.0130 1.0130 0.9648 0.6578
0.6578 0.6368 0.6368 0.5462 0.5462 0.4759 0.1099 0.2733 0.3420 0.2093
0.2093 0.0731 0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12482.50607418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75967788
PAW double counting = 12968.62595116 -12410.32427694
entropy T*S EENTRO = 0.02495469
eigenvalues EBANDS = -756.14833761
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.28090210 eV
energy without entropy = -173.30585679 energy(sigma->0) = -173.28922033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1881
total energy-change (2. order) : 0.3517700E+01 (-0.8195862E+00)
number of electron 135.9999984 magnetization 0.2036438
augmentation part -6.9131451 magnetization 0.1970338
Broyden mixing:
rms(total) = 0.21172E+00 rms(broyden)= 0.21159E+00
rms(prec ) = 0.22256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9500
6.8710 2.5712 2.5712 1.7269 0.9639 0.9639 0.8291 0.8291 0.9324 0.6529
0.6529 0.6205 0.6205 0.5534 0.5534 0.4767 0.2733 0.3424 0.1099 0.2093
0.2093 0.1400 0.0731 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12480.58586524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79401783
PAW double counting = 12953.73358368 -12395.95737969
entropy T*S EENTRO = 0.02485127
eigenvalues EBANDS = -753.99093323
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.76320239 eV
energy without entropy = -169.78805365 energy(sigma->0) = -169.77148614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) :-0.1886619E+01 (-0.1959651E+00)
number of electron 135.9999983 magnetization 0.1725968
augmentation part -6.9106654 magnetization 0.1665892
Broyden mixing:
rms(total) = 0.12706E+00 rms(broyden)= 0.12705E+00
rms(prec ) = 0.13345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9348
6.8892 2.4498 2.4498 2.0809 0.9810 0.9810 0.8397 0.8397 0.8199 0.7216
0.7216 0.5907 0.5907 0.5209 0.5209 0.4826 0.2093 0.2093 0.1099 0.3278
0.2733 0.3085 0.3085 0.0731 0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12480.54202708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.79679229
PAW double counting = 12945.23729251 -12387.24300189
entropy T*S EENTRO = 0.02489132
eigenvalues EBANDS = -756.13674250
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.64982126 eV
energy without entropy = -171.67471258 energy(sigma->0) = -171.65811837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) :-0.2252916E+03 (-0.2029351E+03)
number of electron 136.0000022 magnetization 0.1902059
augmentation part -6.8871087 magnetization 0.9284510
Broyden mixing:
rms(total) = 0.62279E+01 rms(broyden)= 0.61035E+01
rms(prec ) = 0.63991E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9033
6.8753 2.4506 2.4506 2.1254 1.0079 1.0079 0.8715 0.8715 0.8155 0.6720
0.6720 0.5831 0.5831 0.5562 0.5562 0.4830 0.2733 0.3314 0.1099 0.2093
0.2093 0.2959 0.2959 0.0731 0.0003 0.0033 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12479.89208434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.81047260
PAW double counting = 12934.17883740 -12375.96689477
entropy T*S EENTRO = -0.00224163
eigenvalues EBANDS = -982.25511463
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.94141191 eV
energy without entropy = -396.93917028 energy(sigma->0) = -396.94066470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.2362859E+03 (-0.1525702E+04)
number of electron 135.9999985 magnetization 0.5951975
augmentation part -6.9050380 magnetization -0.2467274
Broyden mixing:
rms(total) = 0.10898E+01 rms(broyden)= 0.47254E+00
rms(prec ) = 0.49829E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
6.8182 2.4793 2.4793 2.1796 1.0831 1.0831 0.9075 0.9075 0.6583 0.6583
0.6562 0.6562 0.5796 0.5796 0.5483 0.4949 0.2733 0.3304 0.2093 0.2093
0.1099 0.2705 0.2705 0.0731 0.0233 0.0233 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12479.46245356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.39216752
PAW double counting = 12924.10170620 -12365.79961773
entropy T*S EENTRO = -0.01434785
eigenvalues EBANDS = -749.89515135
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.65547315 eV
energy without entropy = -160.64112530 energy(sigma->0) = -160.65069054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1995
total energy-change (2. order) :-0.1180530E+02 (-0.3876230E+01)
number of electron 135.9999983 magnetization 0.3155477
augmentation part -6.9099260 magnetization 0.2914489
Broyden mixing:
rms(total) = 0.24298E+00 rms(broyden)= 0.12946E+00
rms(prec ) = 0.13554E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8795
6.7043 3.0265 2.1246 2.1246 1.2928 1.2928 0.9205 0.9205 0.6308 0.6308
0.7158 0.6610 0.6610 0.5944 0.4726 0.4651 0.4651 0.3517 0.2733 0.2093
0.2093 0.1099 0.1909 0.1909 0.1737 0.0731 0.0145 0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.55866640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.77310166
PAW double counting = 12869.56685933 -12311.46402924
entropy T*S EENTRO = 0.02410216
eigenvalues EBANDS = -764.06249709
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.46077424 eV
energy without entropy = -172.48487640 energy(sigma->0) = -172.46880829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2055
total energy-change (2. order) :-0.1300509E+01 (-0.6126637E+00)
number of electron 135.9999982 magnetization 0.2633936
augmentation part -6.9115286 magnetization 0.2497779
Broyden mixing:
rms(total) = 0.13979E+00 rms(broyden)= 0.13295E+00
rms(prec ) = 0.14296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9083
6.4991 3.7896 2.0778 2.0452 2.0452 0.8872 0.8872 0.9309 0.8884 0.7742
0.7742 0.6134 0.6134 0.5637 0.5637 0.4873 0.4851 0.4851 0.2733 0.3358
0.1099 0.2093 0.2093 0.2259 0.2259 0.1570 0.0731 0.0145 0.0042 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.84330997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.07802622
PAW double counting = 12874.36407639 -12316.24767235
entropy T*S EENTRO = 0.02418040
eigenvalues EBANDS = -768.78708999
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.76128308 eV
energy without entropy = -173.78546348 energy(sigma->0) = -173.76934321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) : 0.5667657E+01 (-0.1846335E+01)
number of electron 135.9999985 magnetization 0.2471491
augmentation part -6.9187613 magnetization 0.2413535
Broyden mixing:
rms(total) = 0.28877E+00 rms(broyden)= 0.28867E+00
rms(prec ) = 0.31036E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8853
6.4784 3.8699 2.0873 2.0249 2.0249 0.8900 0.8900 0.9107 0.9107 0.7390
0.7390 0.6111 0.6111 0.5721 0.5721 0.5110 0.5110 0.4780 0.3360 0.2733
0.2093 0.2093 0.1099 0.2252 0.2252 0.1667 0.1667 0.0731 0.0145 0.0003
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.00359925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02440907
PAW double counting = 12932.89621163 -12375.41148431
entropy T*S EENTRO = 0.02427482
eigenvalues EBANDS = -759.38117836
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.09362587 eV
energy without entropy = -168.11790069 energy(sigma->0) = -168.10171748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.1272120E+01 (-0.3221383E+00)
number of electron 135.9999984 magnetization 0.2620536
augmentation part -6.9168781 magnetization 0.2525589
Broyden mixing:
rms(total) = 0.23248E+00 rms(broyden)= 0.23243E+00
rms(prec ) = 0.24756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
5.4368 5.4368 2.5311 2.5311 1.9683 0.9495 0.9495 0.9241 0.9241 0.8221
0.8221 0.6352 0.6352 0.6471 0.6471 0.5258 0.5258 0.4528 0.4528 0.2733
0.3343 0.2093 0.2093 0.1099 0.2244 0.2244 0.1494 0.1494 0.0731 0.0145
0.0003 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.80745745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02055526
PAW double counting = 12923.31855083 -12365.48248051
entropy T*S EENTRO = 0.02435316
eigenvalues EBANDS = -761.20471482
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.36574539 eV
energy without entropy = -169.39009855 energy(sigma->0) = -169.37386311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1698
total energy-change (2. order) : 0.2299956E+01 (-0.5187067E+02)
number of electron 135.9999990 magnetization 0.2622100
augmentation part -7.0138356 magnetization 0.0671779
Broyden mixing:
rms(total) = 0.99222E+00 rms(broyden)= 0.99197E+00
rms(prec ) = 0.12658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9031
5.4755 5.3777 2.5579 2.5579 1.9373 0.9409 0.9409 0.9368 0.9368 0.8217
0.8217 0.6359 0.6359 0.6461 0.6461 0.5244 0.5244 0.4542 0.4542 0.2733
0.3342 0.2093 0.2093 0.1099 0.2243 0.2243 0.1493 0.1493 0.0731 0.0145
0.0042 0.0010 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.83595272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99292674
PAW double counting = 12925.16075012 -12374.63344972
entropy T*S EENTRO = -0.04219056
eigenvalues EBANDS = -750.52857850
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.06578947 eV
energy without entropy = -167.02359891 energy(sigma->0) = -167.05172595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1731
total energy-change (2. order) :-0.1324383E+01 (-0.3106639E+01)
number of electron 135.9999985 magnetization 0.2556143
augmentation part -6.9203415 magnetization 0.2477643
Broyden mixing:
rms(total) = 0.24101E+00 rms(broyden)= 0.24058E+00
rms(prec ) = 0.25629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8769
5.4450 5.4450 2.5270 2.5270 1.9923 0.9385 0.9385 0.9332 0.9332 0.7951
0.7951 0.6414 0.6414 0.6471 0.6471 0.5186 0.5186 0.4616 0.4616 0.3350
0.2733 0.2093 0.2093 0.1099 0.2239 0.2239 0.1462 0.1462 0.0368 0.0731
0.0145 0.0042 0.0022 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.83798145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98340491
PAW double counting = 12922.01967175 -12364.51283856
entropy T*S EENTRO = 0.02438778
eigenvalues EBANDS = -758.90656585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.39017258 eV
energy without entropy = -168.41456036 energy(sigma->0) = -168.39830184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1845
total energy-change (2. order) : 0.1501083E+01 (-0.1886002E+02)
number of electron 135.9999985 magnetization 0.2560836
augmentation part -6.9238743 magnetization 0.2218575
Broyden mixing:
rms(total) = 0.53050E+00 rms(broyden)= 0.53036E+00
rms(prec ) = 0.54999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8674
5.5627 5.5627 2.5079 2.5079 2.0967 0.9400 0.9400 0.8622 0.8622 0.9323
0.9323 0.6234 0.6234 0.6417 0.6417 0.5307 0.5307 0.4593 0.4593 0.3347
0.2733 0.2093 0.2093 0.2240 0.2240 0.1099 0.0989 0.1558 0.1558 0.0731
0.0517 0.0145 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.43556468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98293152
PAW double counting = 12912.20931138 -12353.89106503
entropy T*S EENTRO = 0.03858579
eigenvalues EBANDS = -757.63398465
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.88909005 eV
energy without entropy = -166.92767585 energy(sigma->0) = -166.90195198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1809
total energy-change (2. order) :-0.2402492E+01 (-0.1595752E+01)
number of electron 135.9999984 magnetization 0.2403423
augmentation part -6.9174255 magnetization 0.2241397
Broyden mixing:
rms(total) = 0.38105E+00 rms(broyden)= 0.38103E+00
rms(prec ) = 0.39049E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
5.5692 5.5692 2.4733 2.4733 2.1190 0.9349 0.9349 0.9481 0.9481 0.8550
0.8550 0.6205 0.6205 0.6410 0.6410 0.5409 0.5222 0.4576 0.4576 0.3345
0.2733 0.2093 0.2093 0.1363 0.2242 0.2242 0.1099 0.1583 0.1583 0.0731
0.0598 0.0145 0.0003 0.0024 0.0034 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.40792205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98444459
PAW double counting = 12911.42909693 -12353.12952779
entropy T*S EENTRO = 0.02436090
eigenvalues EBANDS = -760.02970390
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.29158183 eV
energy without entropy = -169.31594273 energy(sigma->0) = -169.29970213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3808710E+01 (-0.1714683E+01)
number of electron 135.9999983 magnetization 0.2293466
augmentation part -6.9108270 magnetization 0.2214105
Broyden mixing:
rms(total) = 0.11903E+00 rms(broyden)= 0.11867E+00
rms(prec ) = 0.12865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
5.7245 5.7245 2.5019 2.5019 2.2008 0.9523 0.9523 0.9123 0.9123 0.8667
0.8667 0.6185 0.6185 0.6554 0.6554 0.5460 0.5093 0.4720 0.4720 0.3358
0.2733 0.2826 0.2826 0.2093 0.2093 0.2219 0.2219 0.1099 0.1668 0.1668
0.0875 0.0731 0.0145 0.0086 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.88989191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98022433
PAW double counting = 12916.01510569 -12357.72392930
entropy T*S EENTRO = 0.02434511
eigenvalues EBANDS = -763.35225603
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.10029210 eV
energy without entropy = -173.12463721 energy(sigma->0) = -173.10840714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1986
total energy-change (2. order) : 0.6731882E+00 (-0.1212611E+00)
number of electron 135.9999983 magnetization 0.2076480
augmentation part -6.9104615 magnetization 0.2011659
Broyden mixing:
rms(total) = 0.86084E-01 rms(broyden)= 0.85962E-01
rms(prec ) = 0.94806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
5.7976 5.7976 2.4825 2.4825 2.0938 1.0166 1.0166 1.0698 0.9791 0.7025
0.7025 0.7189 0.7189 0.6978 0.6978 0.5077 0.5077 0.4685 0.4685 0.4177
0.4177 0.4268 0.3492 0.2733 0.2093 0.2093 0.2283 0.2283 0.1099 0.2046
0.1618 0.0940 0.0731 0.0145 0.0087 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.47311353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99658521
PAW double counting = 12907.16996089 -12348.98103566
entropy T*S EENTRO = 0.02452276
eigenvalues EBANDS = -762.97741184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.42710394 eV
energy without entropy = -172.45162669 energy(sigma->0) = -172.43527819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) :-0.1343421E+01 (-0.6454117E-01)
number of electron 135.9999982 magnetization 0.1866879
augmentation part -6.9086460 magnetization 0.1802815
Broyden mixing:
rms(total) = 0.11440E+00 rms(broyden)= 0.11438E+00
rms(prec ) = 0.12729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8535
5.8023 5.8023 2.4039 2.4039 2.1679 1.1341 1.1341 0.9585 0.9585 0.8497
0.8497 0.7353 0.7353 0.6277 0.6277 0.6609 0.6609 0.5415 0.4949 0.4688
0.4688 0.2093 0.2093 0.3398 0.2733 0.3241 0.3241 0.2289 0.2289 0.1099
0.1899 0.1635 0.0938 0.0731 0.0145 0.0087 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.06867875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00150567
PAW double counting = 12890.21146761 -12331.95667424
entropy T*S EENTRO = 0.02464348
eigenvalues EBANDS = -764.78633585
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.77052476 eV
energy without entropy = -173.79516824 energy(sigma->0) = -173.77873925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.3057500E+00 (-0.5161504E-02)
number of electron 135.9999982 magnetization 0.1630809
augmentation part -6.9075102 magnetization 0.1571059
Broyden mixing:
rms(total) = 0.12614E+00 rms(broyden)= 0.12613E+00
rms(prec ) = 0.14001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8613
5.8456 5.8456 2.3322 2.3322 2.2823 1.1888 1.1888 1.1010 1.1010 0.9847
0.9847 0.6320 0.6320 0.7202 0.7202 0.6191 0.6191 0.5873 0.4877 0.4877
0.4853 0.4427 0.3389 0.3389 0.3407 0.2733 0.2093 0.2093 0.2288 0.2288
0.1099 0.1934 0.1631 0.0938 0.0731 0.0145 0.0087 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.81238208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00291960
PAW double counting = 12878.97964565 -12320.70928359
entropy T*S EENTRO = 0.02470104
eigenvalues EBANDS = -765.36259484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07627476 eV
energy without entropy = -174.10097580 energy(sigma->0) = -174.08450844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1493578E+00 (-0.2334734E-02)
number of electron 135.9999982 magnetization 0.1317839
augmentation part -6.9075319 magnetization 0.1264886
Broyden mixing:
rms(total) = 0.11541E+00 rms(broyden)= 0.11541E+00
rms(prec ) = 0.12851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8848
5.8530 5.8530 2.4788 2.4788 2.3998 1.5021 1.5021 1.0911 1.0911 0.9812
0.9812 0.7850 0.6424 0.6424 0.6926 0.6926 0.6157 0.6157 0.5625 0.5625
0.4935 0.4622 0.4622 0.3411 0.3411 0.3401 0.2733 0.2093 0.2093 0.2288
0.2288 0.1099 0.1926 0.1632 0.0938 0.0731 0.0145 0.0087 0.0042 0.0024
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.50443425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00000910
PAW double counting = 12866.17807909 -12307.90609988
entropy T*S EENTRO = 0.02473635
eigenvalues EBANDS = -765.52574783
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.92691695 eV
energy without entropy = -173.95165330 energy(sigma->0) = -173.93516240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1563934E+00 (-0.1779851E-02)
number of electron 135.9999982 magnetization 0.1179770
augmentation part -6.9070934 magnetization 0.1143754
Broyden mixing:
rms(total) = 0.11710E+00 rms(broyden)= 0.11710E+00
rms(prec ) = 0.13020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8930
5.8849 5.8849 2.5800 2.5800 2.3372 1.7109 1.7109 1.0286 1.0286 0.9763
0.9763 0.7738 0.7738 0.7741 0.6559 0.6559 0.5966 0.5966 0.6047 0.5463
0.5463 0.4840 0.4840 0.4828 0.3397 0.3397 0.3404 0.2733 0.2093 0.2093
0.2288 0.2288 0.1099 0.1927 0.1631 0.0938 0.0731 0.0145 0.0087 0.0042
0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.25595583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98811517
PAW double counting = 12851.57620999 -12293.31044437
entropy T*S EENTRO = 0.02478609
eigenvalues EBANDS = -765.93634977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08331040 eV
energy without entropy = -174.10809649 energy(sigma->0) = -174.09157243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) : 0.1812515E-01 (-0.2115559E-03)
number of electron 135.9999982 magnetization 0.0988274
augmentation part -6.9070579 magnetization 0.0955198
Broyden mixing:
rms(total) = 0.11276E+00 rms(broyden)= 0.11276E+00
rms(prec ) = 0.12536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9310
6.3154 6.3154 2.7730 2.7730 2.2954 1.8809 1.8809 1.0619 1.0619 1.0061
1.0061 0.9224 0.9224 0.6375 0.6375 0.6890 0.6675 0.6675 0.6154 0.6154
0.5201 0.5201 0.4821 0.4676 0.4676 0.2093 0.2093 0.3397 0.3397 0.3403
0.2733 0.2288 0.2288 0.1099 0.1926 0.1631 0.0938 0.0731 0.0145 0.0087
0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.95569923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98109532
PAW double counting = 12840.99582982 -12282.72974197
entropy T*S EENTRO = 0.02480244
eigenvalues EBANDS = -766.22583963
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.06518524 eV
energy without entropy = -174.08998768 energy(sigma->0) = -174.07345272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.1552709E+01 (-0.1094023E+00)
number of electron 135.9999983 magnetization 0.0982908
augmentation part -6.9092118 magnetization 0.0940774
Broyden mixing:
rms(total) = 0.70494E-01 rms(broyden)= 0.70442E-01
rms(prec ) = 0.76907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
6.3243 6.3243 2.7822 2.7822 2.2782 1.8827 1.8827 1.0641 1.0641 1.0038
1.0038 0.9202 0.9202 0.6378 0.6378 0.6913 0.6647 0.6647 0.6149 0.6149
0.5180 0.5180 0.4819 0.4677 0.4677 0.3397 0.3397 0.3403 0.2733 0.2093
0.2093 0.2288 0.2288 0.1099 0.1926 0.1631 0.0938 0.0731 0.0219 0.0145
0.0087 0.0042 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.55318344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97437319
PAW double counting = 12832.81440913 -12274.58815675
entropy T*S EENTRO = 0.02483509
eigenvalues EBANDS = -765.04256535
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.51247584 eV
energy without entropy = -172.53731093 energy(sigma->0) = -172.52075420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1839
total energy-change (2. order) :-0.7987081E+00 (-0.3444236E-01)
number of electron 135.9999982 magnetization 0.0272607
augmentation part -6.9080788 magnetization 0.0239924
Broyden mixing:
rms(total) = 0.76916E-01 rms(broyden)= 0.76911E-01
rms(prec ) = 0.86657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
6.5487 3.3353 2.6244 2.6244 2.0560 2.0560 1.1295 1.1295 0.9097 0.9097
0.6993 0.6993 0.3198 0.3198 0.7067 0.7067 0.5912 0.5912 0.3864 0.3864
0.5499 0.5499 0.4444 0.4444 0.4984 0.4920 0.4920 0.1085 0.1085 0.3156
0.2098 0.2098 0.0708 0.0708 0.0742 0.0092 0.0092 0.0003 0.0032 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.57540239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97363804
PAW double counting = 12831.84887918 -12273.61155167
entropy T*S EENTRO = 0.02483579
eigenvalues EBANDS = -765.83086550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.31118397 eV
energy without entropy = -173.33601976 energy(sigma->0) = -173.31946257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1974
total energy-change (2. order) :-0.9322882E+00 (-0.2348797E-01)
number of electron 135.9999982 magnetization 0.0301641
augmentation part -6.9081537 magnetization 0.0267736
Broyden mixing:
rms(total) = 0.10676E+00 rms(broyden)= 0.10675E+00
rms(prec ) = 0.11612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
6.4895 3.4440 2.7149 2.7149 2.1170 2.1170 1.1436 1.1436 0.9271 0.9271
0.7506 0.7506 0.7420 0.5590 0.5590 0.6589 0.6589 0.3738 0.3738 0.2684
0.2684 0.5739 0.5282 0.5282 0.4264 0.4264 0.4446 0.4446 0.1098 0.1098
0.2875 0.2558 0.1564 0.1564 0.0738 0.0738 0.0089 0.0089 0.0003 0.0030
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.34744466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95612233
PAW double counting = 12775.47489599 -12217.27901282
entropy T*S EENTRO = 0.02485609
eigenvalues EBANDS = -768.96720309
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.24347215 eV
energy without entropy = -174.26832824 energy(sigma->0) = -174.25175751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.1114560E+01 (-0.8140606E-01)
number of electron 135.9999983 magnetization 0.0173494
augmentation part -6.9098766 magnetization 0.0128506
Broyden mixing:
rms(total) = 0.75591E-01 rms(broyden)= 0.75548E-01
rms(prec ) = 0.81005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8590
6.4951 3.6086 2.8441 2.8441 2.2497 2.2497 1.1758 1.1758 0.9546 0.9546
0.9889 0.8217 0.8217 0.4041 0.4041 0.5575 0.5575 0.6850 0.6850 0.6551
0.2268 0.2268 0.5508 0.5508 0.4138 0.4138 0.4798 0.4798 0.4365 0.1031
0.1031 0.3079 0.1822 0.1822 0.1169 0.0708 0.0708 0.0103 0.0103 0.0052
0.0025 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.60044814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95570832
PAW double counting = 12782.67207647 -12224.38903765
entropy T*S EENTRO = 0.02482755
eigenvalues EBANDS = -767.68718040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.12891183 eV
energy without entropy = -173.15373938 energy(sigma->0) = -173.13718768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 3021
total energy-change (2. order) :-0.9288762E+03 (-0.8902677E+03)
number of electron 136.0000089 magnetization 0.0560649
augmentation part -6.9419595 magnetization -0.4047415
Broyden mixing:
rms(total) = 0.82096E+01 rms(broyden)= 0.79824E+01
rms(prec ) = 0.87492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8392
6.5038 3.5887 2.8402 2.8402 2.2548 2.2548 1.1828 1.1828 0.9618 0.9618
0.9758 0.8207 0.8207 0.6902 0.6902 0.5609 0.5609 0.4074 0.4074 0.6427
0.5516 0.5516 0.4114 0.4114 0.4838 0.4838 0.4250 0.2248 0.2248 0.3090
0.1033 0.1033 0.1849 0.1849 0.1159 0.0683 0.0683 0.0107 0.0107 0.0059
0.0023 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.58527523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95369599
PAW double counting = 12794.05379275 -12233.94023632
entropy T*S EENTRO = -0.03955745
eigenvalues EBANDS = -1698.34666026
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1102.00507384 eV
energy without entropy = -1101.96551639 energy(sigma->0) = -1101.99188802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.9346733E+03 (-0.7843406E+03)
number of electron 135.9999983 magnetization 0.0308585
augmentation part -6.8782852 magnetization 0.0222715
Broyden mixing:
rms(total) = 0.15437E+01 rms(broyden)= 0.15738E+00
rms(prec ) = 0.16328E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8160
6.5059 3.5249 2.8709 2.8709 2.1904 2.1904 1.1684 1.1684 0.9710 0.9710
0.9714 0.8115 0.8115 0.4117 0.4117 0.6892 0.6892 0.5488 0.5488 0.6418
0.5426 0.5426 0.4884 0.4884 0.4138 0.4138 0.4267 0.2268 0.2268 0.3115
0.0987 0.0987 0.1865 0.1865 0.1074 0.0690 0.0690 0.0111 0.0111 0.0036
0.0036 0.0059 0.0004 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.82431382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.01703881
PAW double counting = 12789.40973747 -12231.12682189
entropy T*S EENTRO = 0.02493378
eigenvalues EBANDS = -765.60479912
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.33174373 eV
energy without entropy = -167.35667752 energy(sigma->0) = -167.34005499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.6560064E+01 (-0.9909567E+01)
number of electron 135.9999986 magnetization -0.0118904
augmentation part -6.9283762 magnetization -0.0089825
Broyden mixing:
rms(total) = 0.63507E+00 rms(broyden)= 0.56193E+00
rms(prec ) = 0.62074E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
5.6790 2.5230 2.2099 2.2099 1.4589 1.4589 0.8905 0.3582 0.3582 0.7835
0.7835 0.6668 0.6668 0.7269 0.7269 0.6374 0.6374 0.5167 0.5167 0.1846
0.1846 0.5104 0.5104 0.4817 0.4817 0.1490 0.1490 0.3332 0.2732 0.1902
0.1902 0.1198 0.0507 0.0507 0.0127 0.0127 0.0006 0.0006 0.0042 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.12737049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.44318347
PAW double counting = 12997.06948467 -12438.81284571
entropy T*S EENTRO = 0.02689956
eigenvalues EBANDS = -752.29122298
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.77167975 eV
energy without entropy = -160.79857931 energy(sigma->0) = -160.78064627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2103
total energy-change (2. order) :-0.1273599E+02 (-0.5796579E+01)
number of electron 135.9999983 magnetization 0.0809484
augmentation part -6.9152297 magnetization 0.0812114
Broyden mixing:
rms(total) = 0.14294E+00 rms(broyden)= 0.12606E+00
rms(prec ) = 0.13250E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
5.7919 2.3745 2.2758 2.2758 1.4477 1.4477 0.5525 0.5525 0.8423 0.7983
0.7983 0.6755 0.6755 0.7317 0.7317 0.6360 0.6360 0.5321 0.5321 0.1862
0.1862 0.4892 0.4892 0.4647 0.4647 0.2436 0.2436 0.3487 0.2569 0.2569
0.1556 0.1556 0.1525 0.0606 0.0606 0.0332 0.0031 0.0091 0.0002 0.0030
0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.58992478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.90482423
PAW double counting = 12912.54294652 -12354.27470363
entropy T*S EENTRO = 0.02505863
eigenvalues EBANDS = -767.11278397
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.50767280 eV
energy without entropy = -173.53273143 energy(sigma->0) = -173.51602568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.5902007E+00 (-0.4790127E+00)
number of electron 135.9999982 magnetization 0.0474005
augmentation part -6.9077430 magnetization 0.0445843
Broyden mixing:
rms(total) = 0.11924E+00 rms(broyden)= 0.11788E+00
rms(prec ) = 0.12907E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
5.8267 2.3888 2.2221 2.2221 1.5359 1.5359 0.8629 0.8629 1.0202 0.4427
0.4427 0.8108 0.8108 0.7035 0.7035 0.6128 0.6128 0.6555 0.6555 0.5701
0.5701 0.5276 0.5276 0.1613 0.1613 0.4248 0.3654 0.3654 0.3480 0.1959
0.1959 0.2001 0.2001 0.1017 0.0462 0.0462 0.0193 0.0193 0.0062 0.0004
0.0024 0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.66631214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00271976
PAW double counting = 12925.65019800 -12367.37355373
entropy T*S EENTRO = 0.02490420
eigenvalues EBANDS = -767.53694872
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09787348 eV
energy without entropy = -174.12277768 energy(sigma->0) = -174.10617488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.9435540E-04 (-0.4805659E-02)
number of electron 135.9999982 magnetization 0.0328777
augmentation part -6.9075808 magnetization 0.0313954
Broyden mixing:
rms(total) = 0.11051E+00 rms(broyden)= 0.11045E+00
rms(prec ) = 0.12090E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7498
5.8142 2.5912 2.2414 2.2414 1.5638 1.5638 1.4569 1.4569 1.1711 0.8114
0.8114 0.8083 0.6119 0.6119 0.4211 0.4211 0.6754 0.6754 0.1590 0.1590
0.6034 0.6034 0.5850 0.5850 0.5191 0.5191 0.2333 0.2333 0.4301 0.3430
0.3430 0.3514 0.1866 0.1866 0.1135 0.0463 0.0463 0.0171 0.0171 0.0004
0.0021 0.0056 0.0056
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.02852207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99056150
PAW double counting = 12886.34665913 -12328.07614960
entropy T*S EENTRO = 0.02498415
eigenvalues EBANDS = -768.18093661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.09796784 eV
energy without entropy = -174.12295198 energy(sigma->0) = -174.10629588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.1712051E+00 (-0.9059680E-03)
number of electron 135.9999982 magnetization 0.0381971
augmentation part -6.9076418 magnetization 0.0373399
Broyden mixing:
rms(total) = 0.11149E+00 rms(broyden)= 0.11149E+00
rms(prec ) = 0.12153E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
5.8642 2.8703 2.2821 2.2821 1.6130 1.6130 1.6279 1.2579 1.2579 0.8451
0.8039 0.8039 0.4643 0.4643 0.6314 0.6314 0.7134 0.7134 0.1837 0.1837
0.6226 0.6226 0.5747 0.5747 0.6097 0.5089 0.5089 0.4115 0.3342 0.3342
0.3394 0.1941 0.1941 0.1972 0.1972 0.1121 0.0426 0.0426 0.0176 0.0176
0.0004 0.0021 0.0065 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.57559014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97672477
PAW double counting = 12853.94771183 -12295.67619099
entropy T*S EENTRO = 0.02499192
eigenvalues EBANDS = -768.81992941
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.26917291 eV
energy without entropy = -174.29416482 energy(sigma->0) = -174.27750354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.1312870E+00 (-0.5949000E-03)
number of electron 135.9999982 magnetization 0.0934157
augmentation part -6.9077724 magnetization 0.0923962
Broyden mixing:
rms(total) = 0.10703E+00 rms(broyden)= 0.10703E+00
rms(prec ) = 0.11644E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
2.4757 2.3536 2.0585 2.0585 1.2312 1.2312 0.7280 0.7280 0.8489 0.8489
0.9402 0.4156 0.4156 0.7730 0.7730 0.6263 0.6263 0.6051 0.6051 0.5502
0.5502 0.5745 0.1646 0.1646 0.3983 0.3983 0.3243 0.3243 0.3389 0.1745
0.1745 0.1068 0.0477 0.0477 0.0157 0.0157 0.0003 0.0053 0.0053 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.52802575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97482984
PAW double counting = 12840.12818341 -12281.86183612
entropy T*S EENTRO = 0.02496116
eigenvalues EBANDS = -768.73289739
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.13788588 eV
energy without entropy = -174.16284704 energy(sigma->0) = -174.14620626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) : 0.3585490E-01 (-0.1372678E-03)
number of electron 135.9999982 magnetization 0.0756942
augmentation part -6.9077396 magnetization 0.0729555
Broyden mixing:
rms(total) = 0.10345E+00 rms(broyden)= 0.10345E+00
rms(prec ) = 0.11320E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
2.1501 2.1501 2.5316 2.2159 1.6959 1.6959 0.8941 0.8941 0.9016 0.9016
0.9292 0.7344 0.7344 0.3417 0.3417 0.4503 0.4503 0.5983 0.5983 0.6253
0.6253 0.6011 0.4751 0.4751 0.1368 0.1368 0.4250 0.4250 0.2984 0.2984
0.1983 0.1983 0.1336 0.0778 0.0778 0.0332 0.0112 0.0003 0.0050 0.0035
0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.97222072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97812128
PAW double counting = 12819.75372835 -12261.48667296
entropy T*S EENTRO = 0.02477635
eigenvalues EBANDS = -768.25007938
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.10203098 eV
energy without entropy = -174.12680733 energy(sigma->0) = -174.11028976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1857
total energy-change (2. order) :-0.3500348E+01 (-0.4036217E+00)
number of electron 135.9999982 magnetization 0.0706409
augmentation part -6.9061774 magnetization 0.0681839
Broyden mixing:
rms(total) = 0.24533E+00 rms(broyden)= 0.24521E+00
rms(prec ) = 0.26461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.5865 2.3655 2.0569 2.0569 1.4841 1.4841 1.0171 1.0171 0.9016 0.9016
0.9612 0.3925 0.3925 0.5117 0.5117 0.7458 0.5735 0.5735 0.6343 0.6343
0.6509 0.5769 0.5769 0.4412 0.4412 0.3811 0.3183 0.3183 0.1281 0.1281
0.1278 0.1278 0.1756 0.1756 0.1076 0.0341 0.0280 0.0004 0.0036 0.0036
0.0053 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.71008570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96869823
PAW double counting = 12800.19710159 -12241.72647164
entropy T*S EENTRO = 0.02474745
eigenvalues EBANDS = -772.22553066
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -177.60237853 eV
energy without entropy = -177.62712598 energy(sigma->0) = -177.61062768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1692
total energy-change (2. order) : 0.3212967E+01 (-0.4656947E+00)
number of electron 135.9999982 magnetization 0.0589113
augmentation part -6.9077820 magnetization 0.0570425
Broyden mixing:
rms(total) = 0.11435E+00 rms(broyden)= 0.11421E+00
rms(prec ) = 0.12464E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6351
2.4592 2.4592 2.1612 2.1612 1.5103 1.5103 1.0428 1.0428 0.9361 0.9361
0.9518 0.4037 0.4037 0.7995 0.5046 0.5046 0.5716 0.5716 0.6358 0.6358
0.5906 0.5906 0.5892 0.4785 0.4785 0.1365 0.1365 0.3878 0.3878 0.2504
0.2504 0.2023 0.2023 0.1168 0.1168 0.1101 0.0439 0.0124 0.0124 0.0003
0.0030 0.0030 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.66248002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96546338
PAW double counting = 12795.67120001 -12237.38255939
entropy T*S EENTRO = 0.02474225
eigenvalues EBANDS = -768.88140949
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.38941136 eV
energy without entropy = -174.41415361 energy(sigma->0) = -174.39765878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2395395E+00 (-0.5436289E-02)
number of electron 135.9999982 magnetization 0.0549330
augmentation part -6.9082825 magnetization 0.0531891
Broyden mixing:
rms(total) = 0.10162E+00 rms(broyden)= 0.10162E+00
rms(prec ) = 0.11080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6452
2.6442 2.6442 2.2409 1.5643 1.5643 1.7497 1.1118 1.1118 0.9315 0.9315
0.9096 0.9096 0.3609 0.3609 0.5196 0.5196 0.6596 0.6596 0.6816 0.6390
0.6390 0.5969 0.5304 0.5304 0.1350 0.1350 0.4499 0.4499 0.3931 0.3931
0.3130 0.3130 0.1887 0.1887 0.1134 0.1134 0.1160 0.0409 0.0120 0.0120
0.0003 0.0031 0.0031 0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.58055991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96433213
PAW double counting = 12789.89342014 -12231.62288709
entropy T*S EENTRO = 0.02476353
eigenvalues EBANDS = -768.70683505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.14987185 eV
energy without entropy = -174.17463537 energy(sigma->0) = -174.15812635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.3089380E+00 (-0.5701860E-02)
number of electron 135.9999982 magnetization 0.0110901
augmentation part -6.9085713 magnetization 0.0089481
Broyden mixing:
rms(total) = 0.83207E-01 rms(broyden)= 0.83203E-01
rms(prec ) = 0.92032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6286
2.3427 2.1153 1.8528 1.8528 1.5446 1.0576 1.0576 0.9445 0.9445 0.6634
0.6634 0.7831 0.7831 0.7719 0.6163 0.6163 0.4314 0.4314 0.6426 0.5895
0.5895 0.5898 0.5438 0.5438 0.3987 0.3987 0.4180 0.2019 0.2019 0.1335
0.1335 0.1119 0.0618 0.0618 0.0184 0.0184 0.0061 0.0061 0.0001 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.60768876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96334251
PAW double counting = 12788.29743795 -12230.02713864
entropy T*S EENTRO = 0.02476469
eigenvalues EBANDS = -768.37152521
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.84093383 eV
energy without entropy = -173.86569851 energy(sigma->0) = -173.84918872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.4206596E+01 (-0.7416114E+00)
number of electron 135.9999984 magnetization 0.0107072
augmentation part -6.9076198 magnetization 0.0105098
Broyden mixing:
rms(total) = 0.33372E+00 rms(broyden)= 0.33315E+00
rms(prec ) = 0.34822E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
2.5458 2.0521 1.8538 1.8538 1.5460 1.0980 1.0980 0.9415 0.9415 0.7260
0.7260 0.7913 0.7913 0.6105 0.6105 0.4338 0.4338 0.6860 0.6860 0.5899
0.5899 0.5936 0.5384 0.5384 0.3973 0.3973 0.4373 0.2213 0.2213 0.1287
0.1287 0.1128 0.0692 0.0692 0.0184 0.0101 0.0101 0.0085 0.0085 0.0001
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.94614311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91762324
PAW double counting = 12754.21472493 -12195.92849639
entropy T*S EENTRO = 0.02478265
eigenvalues EBANDS = -772.30133289
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.04752940 eV
energy without entropy = -178.07231205 energy(sigma->0) = -178.05579028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2721
total energy-change (2. order) :-0.3823790E+03 (-0.3413237E+03)
number of electron 136.0000082 magnetization 0.0189640
augmentation part -6.9036065 magnetization -1.2922235
Broyden mixing:
rms(total) = 0.79195E+01 rms(broyden)= 0.76988E+01
rms(prec ) = 0.84514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6066
2.5398 2.0564 1.8311 1.8311 1.5473 1.1006 1.1006 0.9430 0.9430 0.6970
0.6970 0.7915 0.7915 0.6102 0.6102 0.4610 0.4610 0.6830 0.6830 0.5932
0.5932 0.5941 0.5365 0.5365 0.4408 0.3927 0.3927 0.2223 0.2223 0.1385
0.1385 0.1127 0.0627 0.0627 0.0184 0.0104 0.0104 0.0083 0.0083 0.0024
0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.94517692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91009278
PAW double counting = 12755.41054895 -12197.06830220
entropy T*S EENTRO = -0.02213189
eigenvalues EBANDS = -1154.69797600
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -560.42657218 eV
energy without entropy = -560.40444029 energy(sigma->0) = -560.41919488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.3948466E+03 (-0.7230395E+03)
number of electron 135.9999982 magnetization 0.3481939
augmentation part -6.8478184 magnetization -0.9707295
Broyden mixing:
rms(total) = 0.15231E+01 rms(broyden)= 0.30942E+00
rms(prec ) = 0.31979E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
2.5453 2.0673 1.7068 1.7068 1.4268 1.2257 1.2257 0.7022 0.7022 0.9301
0.9301 0.7319 0.7319 0.6212 0.6212 0.4270 0.4270 0.6826 0.6826 0.6172
0.6172 0.6053 0.5300 0.5300 0.4408 0.3938 0.3938 0.2251 0.2251 0.1550
0.1550 0.1176 0.0458 0.0458 0.0297 0.0297 0.0240 0.0093 0.0093 0.0027
0.0008 0.0008 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.10973657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.14317921
PAW double counting = 12738.64558610 -12180.39711525
entropy T*S EENTRO = -0.03027045
eigenvalues EBANDS = -763.35182437
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.57998109 eV
energy without entropy = -165.54971064 energy(sigma->0) = -165.56989094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.1203874E+07 (-0.1178577E+07)
number of electron 136.0000055 magnetization 0.4847486
augmentation part -6.8603646 magnetization -31.4882033
Broyden mixing:
rms(total) = 0.14332E+02 rms(broyden)= 0.14282E+02
rms(prec ) = 0.14397E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5880
2.2650 2.1869 2.1869 1.7539 1.7539 1.1752 1.1752 0.7043 0.7043 0.8992
0.8992 0.7397 0.7397 0.4329 0.4329 0.5796 0.5796 0.6996 0.6996 0.6108
0.6108 0.5963 0.5545 0.5545 0.4522 0.4155 0.4028 0.2147 0.2147 0.1267
0.1267 0.1136 0.1136 0.0470 0.0244 0.0244 0.0284 0.0082 0.0075 0.0075
0.0003 0.0021 0.0021 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12473.03206098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45454472
PAW double counting = 12593.26671436 -12037.35133993
entropy T*S EENTRO = -0.02088200
eigenvalues EBANDS = -1204630.17042338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204039.95597799 eV
energy without entropy = -1204039.93509599 energy(sigma->0) = -1204039.94901732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.1203938E+07 (-0.7685133E+03)
number of electron 135.9999987 magnetization 0.4907169
augmentation part -6.6410693 magnetization -15.4792880
Broyden mixing:
rms(total) = 0.33989E+01 rms(broyden)= 0.32024E+01
rms(prec ) = 0.32170E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5186
2.4313 1.7461 1.7461 1.6614 1.0620 1.0620 0.9345 0.9345 0.7775 0.7324
0.7324 0.5212 0.5212 0.6520 0.6520 0.5500 0.5500 0.5500 0.4175 0.4175
0.3876 0.3876 0.2677 0.2677 0.1323 0.1323 0.1779 0.1779 0.0402 0.0344
0.0344 0.0204 0.0087 0.0087 0.0044 0.0044 0.0029 0.0003 0.0002 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12475.31338059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.12144693
PAW double counting = 12573.09084846 -12014.85784916
entropy T*S EENTRO = 0.00741119
eigenvalues EBANDS = -695.09883552
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.48669388 eV
energy without entropy = -101.49410507 energy(sigma->0) = -101.48916428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6354646E+02 (-0.3980536E+02)
number of electron 135.9999984 magnetization 0.3505682
augmentation part -6.7836043 magnetization -0.7844067
Broyden mixing:
rms(total) = 0.71455E+00 rms(broyden)= 0.67663E+00
rms(prec ) = 0.68457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5100
2.4440 1.7482 1.7482 1.6471 1.0727 1.0727 0.9988 0.8458 0.7601 0.7601
0.7868 0.5409 0.5409 0.6865 0.6217 0.5381 0.5381 0.5531 0.4265 0.4265
0.3863 0.3863 0.2711 0.2711 0.1565 0.1565 0.1772 0.1772 0.0502 0.0311
0.0311 0.0142 0.0142 0.0044 0.0075 0.0056 0.0056 0.0019 0.0024 0.0024
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12474.59428424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.57278694
PAW double counting = 12582.90090989 -12024.66474728
entropy T*S EENTRO = -0.00543263
eigenvalues EBANDS = -755.90337448
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.03315702 eV
energy without entropy = -165.02772439 energy(sigma->0) = -165.03134614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.9497505E+01 (-0.7626574E+01)
number of electron 135.9999982 magnetization 0.2753733
augmentation part -6.8931059 magnetization 0.2005585
Broyden mixing:
rms(total) = 0.22582E+00 rms(broyden)= 0.22039E+00
rms(prec ) = 0.22787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5159
2.4248 1.7649 1.7649 1.6628 1.0641 1.0641 1.0237 0.7835 0.7835 0.3918
0.3918 0.5500 0.5500 0.8064 0.7693 0.6893 0.6162 0.5234 0.5234 0.5439
0.4613 0.4613 0.4228 0.2777 0.2777 0.2745 0.2745 0.1417 0.1417 0.0376
0.0586 0.0516 0.0516 0.0139 0.0081 0.0081 0.0045 0.0045 0.0017 0.0017
0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.12210182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88783903
PAW double counting = 12798.62065167 -12240.25745135
entropy T*S EENTRO = 0.02137146
eigenvalues EBANDS = -768.71185187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.53066228 eV
energy without entropy = -174.55203374 energy(sigma->0) = -174.53778610
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.2580581E+06 (-0.2489610E+06)
number of electron 135.9999258 magnetization 0.1423079
augmentation part -6.7361646 magnetization -24.7019661
Broyden mixing:
rms(total) = 0.19939E+02 rms(broyden)= 0.19916E+02
rms(prec ) = 0.20080E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5064
2.3852 1.8502 1.8502 1.5310 1.0697 1.0697 1.0896 0.7854 0.7854 0.4034
0.4034 0.8014 0.7644 0.5471 0.5471 0.6934 0.6279 0.5285 0.5285 0.5382
0.4489 0.4489 0.4136 0.2777 0.2777 0.2760 0.2760 0.1478 0.1478 0.0583
0.0544 0.0544 0.0296 0.0113 0.0113 0.0150 0.0086 0.0058 0.0058 0.0032
0.0011 0.0011 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.42170045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.95769100
PAW double counting = 12875.47613031 -12315.44471710
entropy T*S EENTRO = -0.00544025
eigenvalues EBANDS = -258828.09373720
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258232.64059703 eV
energy without entropy = -258232.63515678 energy(sigma->0) = -258232.63878361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.2581137E+06 (-0.7543982E+03)
number of electron 136.0000584 magnetization 0.6364095
augmentation part -6.7213904 magnetization -12.2657125
Broyden mixing:
rms(total) = 0.20967E+01 rms(broyden)= 0.19460E+01
rms(prec ) = 0.19648E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4951
2.3955 1.8571 1.8571 1.5310 1.0614 1.0614 1.0856 0.4064 0.4064 0.7881
0.7881 0.5447 0.5447 0.8006 0.7624 0.6996 0.6226 0.5293 0.5293 0.5376
0.4536 0.4536 0.4135 0.2578 0.2578 0.2697 0.2697 0.1503 0.1503 0.0798
0.0798 0.0284 0.0300 0.0165 0.0165 0.0166 0.0050 0.0050 0.0095 0.0066
0.0024 0.0024 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12472.15412134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.21410336
PAW double counting = 12933.70274762 -12375.55796514
entropy T*S EENTRO = -0.02378134
eigenvalues EBANDS = -714.45979004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.90045494 eV
energy without entropy = -118.87667360 energy(sigma->0) = -118.89252783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4881266E+02 (-0.2928694E+02)
number of electron 136.0000066 magnetization 0.4157612
augmentation part -6.8140586 magnetization -0.2939354
Broyden mixing:
rms(total) = 0.54762E+00 rms(broyden)= 0.52433E+00
rms(prec ) = 0.53066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4195
1.5144 1.5144 1.2430 0.9857 0.9024 0.8233 0.8233 0.7856 0.7246 0.7246
0.7010 0.6415 0.6415 0.3891 0.3891 0.5580 0.4643 0.4643 0.4242 0.4242
0.3298 0.2443 0.2443 0.1186 0.1186 0.1739 0.1739 0.0560 0.0572 0.0386
0.0386 0.0143 0.0068 0.0068 0.0052 0.0052 0.0050 0.0013 0.0003 0.0025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.84493953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71496698
PAW double counting = 12836.70811358 -12278.63859751
entropy T*S EENTRO = -0.01084738
eigenvalues EBANDS = -761.01843271
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.71311188 eV
energy without entropy = -167.70226450 energy(sigma->0) = -167.70949608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2466
total energy-change (2. order) :-0.1867591E+06 (-0.1767449E+06)
number of electron 135.8238127 magnetization 0.4124667
augmentation part -6.7790950 magnetization -24.7964541
Broyden mixing:
rms(total) = 0.84669E+01 rms(broyden)= 0.83362E+01
rms(prec ) = 0.85749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4147
1.5435 1.5435 1.1310 1.0558 0.9750 0.7953 0.7953 0.7750 0.7451 0.7451
0.6742 0.6254 0.6254 0.3866 0.3866 0.5819 0.4924 0.4924 0.5045 0.4063
0.1390 0.2506 0.2506 0.2747 0.1734 0.1734 0.0883 0.0883 0.0498 0.0702
0.0561 0.0561 0.0136 0.0090 0.0090 0.0014 0.0001 0.0048 0.0048 0.0035
0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.69157136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.97062374
PAW double counting = 12902.26651373 -12353.24905161
entropy T*S EENTRO = 0.00393333
eigenvalues EBANDS = -187515.94436268
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -186926.77860366 eV
energy without entropy = -186926.78253699 energy(sigma->0) = -186926.77991477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1868071E+06 (-0.1093045E+04)
number of electron 136.3799013 magnetization 0.5026548
augmentation part -6.7378309 magnetization -12.7583467
Broyden mixing:
rms(total) = 0.25875E+01 rms(broyden)= 0.22865E+01
rms(prec ) = 0.23046E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4044
1.5448 1.5448 1.1340 1.0716 0.9404 0.8136 0.8136 0.7723 0.7368 0.7368
0.3965 0.3965 0.6744 0.6240 0.6240 0.4957 0.4957 0.5816 0.4959 0.4069
0.2325 0.2325 0.2749 0.1053 0.1053 0.1748 0.1748 0.0638 0.0737 0.0737
0.0526 0.0526 0.0163 0.0093 0.0093 0.0114 0.0012 0.0002 0.0042 0.0042
0.0053 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.53299791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.57196797
PAW double counting = 12887.40177248 -12329.10875954
entropy T*S EENTRO = -0.00823146
eigenvalues EBANDS = -722.62604496
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.63967071 eV
energy without entropy = -119.63143924 energy(sigma->0) = -119.63692689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.4617905E+02 (-0.3200154E+02)
number of electron 136.1374552 magnetization 0.3360544
augmentation part -6.8110880 magnetization -0.0057019
Broyden mixing:
rms(total) = 0.61590E+00 rms(broyden)= 0.56514E+00
rms(prec ) = 0.57231E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4068
1.5376 1.5376 1.0961 1.0961 0.9631 0.8098 0.8098 0.2821 0.2821 0.7841
0.7370 0.7370 0.3951 0.3951 0.6683 0.6275 0.6275 0.5817 0.4940 0.4940
0.4991 0.4073 0.2612 0.2612 0.2739 0.1648 0.1648 0.1186 0.1186 0.0554
0.0506 0.0506 0.0549 0.0123 0.0111 0.0111 0.0073 0.0040 0.0040 0.0032
0.0012 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.75567065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.05022696
PAW double counting = 12862.87816909 -12304.66237360
entropy T*S EENTRO = 0.00206250
eigenvalues EBANDS = -765.03723969
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.81872066 eV
energy without entropy = -165.82078316 energy(sigma->0) = -165.81940816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.6743283E+01 (-0.7223461E+01)
number of electron 135.9966476 magnetization 0.2522758
augmentation part -6.8867185 magnetization 0.1795783
Broyden mixing:
rms(total) = 0.27014E+00 rms(broyden)= 0.26505E+00
rms(prec ) = 0.26913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
1.5352 1.5352 0.7876 0.7876 1.1751 1.0222 0.8349 0.8349 0.8442 0.8442
0.7244 0.7244 0.6825 0.6284 0.6284 0.3991 0.3991 0.5760 0.4901 0.4901
0.4797 0.4074 0.2757 0.2757 0.2695 0.2604 0.2604 0.1762 0.1545 0.0853
0.0374 0.0602 0.0474 0.0474 0.0148 0.0064 0.0095 0.0095 0.0063 0.0015
0.0033 0.0033 0.0003 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12465.32487459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.78979793
PAW double counting = 12970.66019769 -12412.34775149
entropy T*S EENTRO = 0.02483996
eigenvalues EBANDS = -772.59117574
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.56200344 eV
energy without entropy = -172.58684340 energy(sigma->0) = -172.57028342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.8356418E+01 (-0.8526846E+02)
number of electron 136.0003481 magnetization 0.2756697
augmentation part -7.0098256 magnetization 0.1245545
Broyden mixing:
rms(total) = 0.10605E+01 rms(broyden)= 0.10602E+01
rms(prec ) = 0.13408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4135
1.4405 1.4405 0.9641 0.9641 1.1172 0.9535 0.9535 0.7663 0.7663 0.6461
0.6461 0.6441 0.6441 0.4027 0.4027 0.5086 0.5086 0.4323 0.4323 0.3929
0.2449 0.2449 0.1891 0.1891 0.1048 0.1048 0.1422 0.0996 0.0619 0.0619
0.0180 0.0180 0.0038 0.0090 0.0011 0.0002 0.0059 0.0059 0.0059 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12465.04601734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00681266
PAW double counting = 12950.89322240 -12397.03959958
entropy T*S EENTRO = -0.04067516
eigenvalues EBANDS = -759.77226188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.20558555 eV
energy without entropy = -164.16491039 energy(sigma->0) = -164.19202716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1698421E+02 (-0.4217772E+01)
number of electron 137.0448878 magnetization 0.2361128
augmentation part -6.9216909 magnetization 1.2507724
Broyden mixing:
rms(total) = 0.57093E+00 rms(broyden)= 0.56949E+00
rms(prec ) = 0.64387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4117
1.4363 1.4363 1.0489 1.0489 1.1192 0.9292 0.8765 0.8765 0.7750 0.4217
0.4217 0.6378 0.6378 0.6367 0.6367 0.5211 0.5211 0.4334 0.4334 0.3073
0.2776 0.2776 0.1519 0.1519 0.1925 0.1808 0.1386 0.1386 0.0981 0.0350
0.0350 0.0122 0.0013 0.0020 0.0020 0.0002 0.0060 0.0060 0.0082 0.0060
0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12465.63447998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01243129
PAW double counting = 12965.67891601 -12407.34054863
entropy T*S EENTRO = 0.02451250
eigenvalues EBANDS = -780.71231936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.18979209 eV
energy without entropy = -181.21430459 energy(sigma->0) = -181.19796292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.3500425E+08 (-0.1818489E+08)
number of electron 136.0472430 magnetization 0.2187047
augmentation part -6.4848493 magnetization 13.4583487
Broyden mixing:
rms(total) = 0.11841E+02 rms(broyden)= 0.11839E+02
rms(prec ) = 0.12225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4024
1.4394 1.4394 1.0483 1.0483 1.1198 0.9349 0.8768 0.8768 0.7733 0.6426
0.6426 0.6353 0.6353 0.4216 0.4216 0.5198 0.5198 0.4356 0.4356 0.3043
0.2769 0.2769 0.1524 0.1524 0.1920 0.1867 0.1359 0.1359 0.0993 0.0356
0.0356 0.0124 0.0059 0.0059 0.0071 0.0071 0.0025 0.0025 0.0018 0.0009
0.0002 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.55756018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.51076985
PAW double counting = 12967.27873116 -12411.03659767
entropy T*S EENTRO = 0.00715272
eigenvalues EBANDS = -35005029.08796012
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35004432.10044527 eV
energy without entropy =-35004432.10759799 energy(sigma->0) =-35004432.10282951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) : 0.3500430E+08 (-0.6145356E+03)
number of electron 136.7803338 magnetization 0.2494500
augmentation part -6.7175043 magnetization -12.0340823
Broyden mixing:
rms(total) = 0.21242E+01 rms(broyden)= 0.21164E+01
rms(prec ) = 0.21345E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3934
1.4400 1.4400 1.0462 1.0462 1.1191 0.9323 0.8839 0.8839 0.7699 0.6439
0.6439 0.6332 0.6332 0.4214 0.4214 0.5231 0.5231 0.4348 0.4348 0.2968
0.2805 0.2805 0.1548 0.1548 0.1975 0.1809 0.1341 0.1341 0.0993 0.0356
0.0356 0.0137 0.0086 0.0054 0.0054 0.0060 0.0060 0.0049 0.0021 0.0021
0.0011 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.06866637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.40930167
PAW double counting = 12954.85729823 -12396.56868524
entropy T*S EENTRO = -0.00150051
eigenvalues EBANDS = -728.14409141
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.52838831 eV
energy without entropy = -129.52688781 energy(sigma->0) = -129.52788814
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3659295E+02 (-0.2294696E+02)
number of electron 136.5428172 magnetization 0.0515833
augmentation part -6.7992390 magnetization -0.3715839
Broyden mixing:
rms(total) = 0.64478E+00 rms(broyden)= 0.64369E+00
rms(prec ) = 0.64810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3903
1.4432 1.4432 1.1101 1.1101 1.1162 0.9117 0.8885 0.8885 0.7685 0.6434
0.6434 0.6365 0.6365 0.4246 0.4246 0.5215 0.5215 0.4402 0.4402 0.2802
0.2802 0.2871 0.1544 0.1544 0.2093 0.1787 0.1417 0.1417 0.0955 0.0554
0.0554 0.0383 0.0383 0.0108 0.0108 0.0064 0.0064 0.0056 0.0014 0.0019
0.0019 0.0026 0.0002 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.63154906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.87297550
PAW double counting = 12969.01808810 -12410.68467297
entropy T*S EENTRO = -0.01507895
eigenvalues EBANDS = -765.74170686
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.12133659 eV
energy without entropy = -166.10625764 energy(sigma->0) = -166.11631027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.7442347E+01 (-0.7060552E+01)
number of electron 136.0698695 magnetization -0.1186159
augmentation part -6.8736559 magnetization -0.1435483
Broyden mixing:
rms(total) = 0.34083E+00 rms(broyden)= 0.34050E+00
rms(prec ) = 0.34668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3756
1.4765 1.2033 1.2033 0.9902 0.9902 0.8459 0.7945 0.7945 0.4732 0.4732
0.7017 0.6435 0.6435 0.6029 0.4313 0.3353 0.3353 0.3239 0.2970 0.2270
0.2270 0.2135 0.2135 0.1195 0.1195 0.0922 0.0922 0.0678 0.0286 0.0170
0.0106 0.0106 0.0075 0.0075 0.0037 0.0017 0.0011 0.0011 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.00677159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25658832
PAW double counting = 13059.13200502 -12500.79126742
entropy T*S EENTRO = 0.02502611
eigenvalues EBANDS = -773.47264654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56368408 eV
energy without entropy = -173.58871019 energy(sigma->0) = -173.57202612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) : 0.2663800E+00 (-0.1236047E+01)
number of electron 136.0185310 magnetization -0.0809240
augmentation part -6.8973420 magnetization -0.1115738
Broyden mixing:
rms(total) = 0.24855E+00 rms(broyden)= 0.24853E+00
rms(prec ) = 0.25241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
1.3792 1.3792 1.5063 0.9856 0.9856 0.6373 0.6373 0.8625 0.7927 0.7927
0.7001 0.6481 0.6481 0.6031 0.4206 0.4206 0.4797 0.3168 0.2953 0.2953
0.2160 0.2160 0.2182 0.2182 0.1364 0.1364 0.0901 0.0901 0.0603 0.0339
0.0152 0.0117 0.0117 0.0084 0.0084 0.0022 0.0022 0.0011 0.0007 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.07417124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.83768005
PAW double counting = 13023.49968534 -12465.17986517
entropy T*S EENTRO = 0.02527833
eigenvalues EBANDS = -772.53710998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.29730411 eV
energy without entropy = -173.32258244 energy(sigma->0) = -173.30573022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.6769448E+00 (-0.1857385E+00)
number of electron 136.1256740 magnetization -0.0650293
augmentation part -6.9083240 magnetization 0.0224241
Broyden mixing:
rms(total) = 0.23432E+00 rms(broyden)= 0.23430E+00
rms(prec ) = 0.23855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
1.4953 1.4953 1.5397 0.9828 0.9828 0.7053 0.7053 0.8615 0.7947 0.7947
0.6984 0.6477 0.6477 0.6030 0.4242 0.4242 0.4350 0.3791 0.3447 0.3447
0.2239 0.2239 0.2580 0.2294 0.2294 0.1277 0.1277 0.0878 0.0878 0.0596
0.0329 0.0157 0.0130 0.0130 0.0081 0.0081 0.0023 0.0023 0.0010 0.0010
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12466.96044751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.92986795
PAW double counting = 13007.75488830 -12449.43178522
entropy T*S EENTRO = 0.02480861
eigenvalues EBANDS = -772.23840381
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.97424892 eV
energy without entropy = -173.99905753 energy(sigma->0) = -173.98251846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.2506807E+01 ( 0.4941120E+00)
number of electron 136.8204202 magnetization -0.0652426
augmentation part -6.9303740 magnetization 0.7367549
Broyden mixing:
rms(total) = 0.23492E+00 rms(broyden)= 0.23429E+00
rms(prec ) = 0.25112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3992
1.5064 1.5064 1.5343 0.9820 0.9820 0.7113 0.7113 0.8723 0.7927 0.7927
0.6998 0.6455 0.6455 0.6040 0.4271 0.4271 0.4295 0.3901 0.3440 0.3440
0.2240 0.2240 0.2391 0.2391 0.2303 0.1209 0.1209 0.0895 0.0895 0.0951
0.0449 0.0212 0.0212 0.0166 0.0166 0.0077 0.0077 0.0031 0.0031 0.0011
0.0011 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.99455079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80120671
PAW double counting = 13009.81529076 -12451.49583471
entropy T*S EENTRO = 0.02491697
eigenvalues EBANDS = -773.83623038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.48105620 eV
energy without entropy = -176.50597317 energy(sigma->0) = -176.48936185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) : 0.1957560E+01 ( 0.1782161E+01)
number of electron 136.4029611 magnetization -0.0727519
augmentation part -6.9107784 magnetization 0.2886905
Broyden mixing:
rms(total) = 0.22705E+00 rms(broyden)= 0.22681E+00
rms(prec ) = 0.23267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3988
1.5707 1.5707 1.5443 0.9797 0.9797 0.7367 0.7367 0.8714 0.7936 0.7936
0.6879 0.6481 0.6481 0.6042 0.4327 0.4327 0.4321 0.3693 0.3693 0.3843
0.2212 0.2212 0.2509 0.2509 0.2156 0.2156 0.1241 0.1241 0.0944 0.0944
0.0367 0.0367 0.0163 0.0139 0.0139 0.0077 0.0081 0.0081 0.0022 0.0022
0.0011 0.0011 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.91848480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.82219582
PAW double counting = 13009.19626401 -12450.87651733
entropy T*S EENTRO = 0.02907258
eigenvalues EBANDS = -772.93819341
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.52349610 eV
energy without entropy = -174.55256868 energy(sigma->0) = -174.53318696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2316
total energy-change (2. order) :-0.1060142E+01 (-0.1460213E+00)
number of electron 136.6293157 magnetization -0.1185360
augmentation part -6.9155423 magnetization 0.4761864
Broyden mixing:
rms(total) = 0.23334E+00 rms(broyden)= 0.23326E+00
rms(prec ) = 0.24591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3506
1.4645 1.4645 1.2020 1.0087 1.0087 0.6101 0.6101 0.8242 0.7767 0.6622
0.6622 0.3742 0.3742 0.3846 0.3608 0.3608 0.2072 0.2072 0.2369 0.2369
0.2213 0.2213 0.1530 0.0742 0.0742 0.0570 0.0570 0.0306 0.0306 0.0225
0.0128 0.0096 0.0067 0.0067 0.0026 0.0019 0.0019 0.0023 0.0000 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.99159161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42069836
PAW double counting = 13013.04699976 -12454.72643520
entropy T*S EENTRO = 0.02731902
eigenvalues EBANDS = -773.32579028
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.58363801 eV
energy without entropy = -175.61095703 energy(sigma->0) = -175.59274435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) :-0.6600716E+01 (-0.1987306E+00)
number of electron 137.7368169 magnetization -0.1146621
augmentation part -6.9788582 magnetization 1.8890040
Broyden mixing:
rms(total) = 0.27238E+00 rms(broyden)= 0.27098E+00
rms(prec ) = 0.33020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
1.4769 1.4769 1.2007 1.0046 1.0046 0.6103 0.6103 0.8244 0.7639 0.6842
0.6509 0.3743 0.3743 0.4020 0.3536 0.3536 0.2096 0.2096 0.2322 0.2322
0.2246 0.2246 0.1515 0.0779 0.0779 0.0582 0.0582 0.0308 0.0308 0.0128
0.0166 0.0077 0.0077 0.0081 0.0058 0.0058 0.0039 0.0035 0.0012 0.0001
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12468.62311906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.07326627
PAW double counting = 13038.17467480 -12479.85609538
entropy T*S EENTRO = -0.00316528
eigenvalues EBANDS = -779.60994110
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.18435363 eV
energy without entropy = -182.18118835 energy(sigma->0) = -182.18329854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2322
total energy-change (2. order) :-0.7100691E+02 (-0.4951268E+01)
number of electron 137.6515927 magnetization -0.1150041
augmentation part -7.0796453 magnetization 2.8151086
Broyden mixing:
rms(total) = 0.38073E+00 rms(broyden)= 0.38067E+00
rms(prec ) = 0.43969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3352
1.4782 1.4782 1.1990 1.0043 1.0043 0.6101 0.6101 0.8233 0.7637 0.6858
0.6499 0.3737 0.3737 0.4057 0.3520 0.3520 0.2100 0.2100 0.2308 0.2308
0.2257 0.2257 0.1516 0.0795 0.0795 0.0579 0.0579 0.0333 0.0333 0.0206
0.0129 0.0082 0.0082 0.0100 0.0100 0.0071 0.0028 0.0028 0.0025 0.0025
0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12468.41078104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.43771878
PAW double counting = 13037.78335114 -12479.46311036
entropy T*S EENTRO = -0.01869143
eigenvalues EBANDS = -852.45086867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -253.19126047 eV
energy without entropy = -253.17256904 energy(sigma->0) = -253.18502999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.1458551E+04 (-0.2718380E+02)
number of electron 137.7536931 magnetization -0.1149475
augmentation part -7.0618781 magnetization 4.7637889
Broyden mixing:
rms(total) = 0.25910E+01 rms(broyden)= 0.25910E+01
rms(prec ) = 0.25992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3277
1.4801 1.4801 1.1977 1.0071 1.0071 0.6113 0.6113 0.8265 0.7655 0.6846
0.6502 0.3742 0.3742 0.4069 0.3522 0.3522 0.2105 0.2105 0.2257 0.2257
0.2293 0.2293 0.1514 0.0790 0.0790 0.0576 0.0576 0.0335 0.0335 0.0189
0.0129 0.0083 0.0083 0.0103 0.0103 0.0073 0.0029 0.0029 0.0024 0.0024
0.0007 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12468.40869356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56675261
PAW double counting = 13037.71657988 -12479.39630521
entropy T*S EENTRO = -0.02385403
eigenvalues EBANDS = -2310.87018813
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1711.74265499 eV
energy without entropy = -1711.71880096 energy(sigma->0) = -1711.73470365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) : 0.9747237E+03 (-0.1985577E+02)
number of electron 137.5765219 magnetization -0.1188885
augmentation part -7.0782358 magnetization 4.2675978
Broyden mixing:
rms(total) = 0.51096E+00 rms(broyden)= 0.51089E+00
rms(prec ) = 0.55727E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3204
1.4853 1.4853 1.2016 1.0065 1.0065 0.6120 0.6120 0.8265 0.7570 0.6895
0.6462 0.3726 0.3726 0.4094 0.3511 0.3511 0.2098 0.2098 0.2314 0.2314
0.2201 0.2201 0.1549 0.0801 0.0801 0.0569 0.0569 0.0339 0.0339 0.0187
0.0129 0.0090 0.0090 0.0105 0.0105 0.0075 0.0033 0.0033 0.0022 0.0022
0.0007 0.0007 0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12468.42062692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.41106158
PAW double counting = 13037.41996663 -12479.09968776
entropy T*S EENTRO = -0.02129120
eigenvalues EBANDS = -1336.29285674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -737.01899892 eV
energy without entropy = -736.99770772 energy(sigma->0) = -737.01190185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.3147272E+04 (-0.5409565E+02)
number of electron 137.7106331 magnetization -0.1633113
augmentation part -7.1744365 magnetization 4.9524214
Broyden mixing:
rms(total) = 0.31688E+01 rms(broyden)= 0.31688E+01
rms(prec ) = 0.31792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2715
1.0677 1.0677 0.9971 0.9971 0.9297 0.6982 0.6982 0.5273 0.5273 0.4636
0.4023 0.4023 0.3148 0.2366 0.2366 0.2449 0.2237 0.2237 0.1456 0.0826
0.0826 0.0678 0.0678 0.0364 0.0364 0.0171 0.0128 0.0128 0.0091 0.0069
0.0069 0.0043 0.0043 0.0023 0.0023 0.0010 0.0010 0.0015 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12468.35526825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.67878635
PAW double counting = 13034.04797206 -12475.72777249
entropy T*S EENTRO = -0.01932763
eigenvalues EBANDS = -4483.36463047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3884.29125447 eV
energy without entropy = -3884.27192684 energy(sigma->0) = -3884.28481192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) : 0.5525758E+03 (-0.3381618E+02)
number of electron 137.0102061 magnetization -0.1821570
augmentation part -7.0834421 magnetization 3.8485088
Broyden mixing:
rms(total) = 0.16000E+01 rms(broyden)= 0.15999E+01
rms(prec ) = 0.16120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2659
1.0676 1.0676 1.0013 1.0013 0.9308 0.6985 0.6985 0.5253 0.5253 0.4632
0.4025 0.4025 0.3144 0.2348 0.2348 0.2511 0.2182 0.2182 0.1469 0.0880
0.0880 0.0745 0.0745 0.0397 0.0397 0.0186 0.0150 0.0092 0.0092 0.0090
0.0085 0.0085 0.0042 0.0042 0.0026 0.0010 0.0010 0.0014 0.0014 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.81497425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.50610178
PAW double counting = 13202.27154570 -12643.93606068
entropy T*S EENTRO = -0.02778753
eigenvalues EBANDS = -3929.50861021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3331.71543010 eV
energy without entropy = -3331.68764257 energy(sigma->0) = -3331.70616759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2124
total energy-change (2. order) : 0.2663719E+04 (-0.3270430E+02)
number of electron 138.2711064 magnetization -0.1781485
augmentation part -7.2622226 magnetization 4.9766044
Broyden mixing:
rms(total) = 0.10985E+01 rms(broyden)= 0.10980E+01
rms(prec ) = 0.11509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2604
1.0648 1.0648 1.0022 1.0022 0.9315 0.6998 0.6998 0.5281 0.5281 0.4639
0.4025 0.4025 0.3146 0.2353 0.2353 0.2528 0.2178 0.2178 0.1469 0.0896
0.0896 0.0751 0.0751 0.0395 0.0395 0.0196 0.0168 0.0168 0.0140 0.0140
0.0100 0.0061 0.0061 0.0042 0.0042 0.0017 0.0017 0.0008 0.0008 0.0006
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.59047839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.55018733
PAW double counting = 13187.50674740 -12629.22031592
entropy T*S EENTRO = -0.02823330
eigenvalues EBANDS = -1264.92025097
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.99615985 eV
energy without entropy = -667.96792655 energy(sigma->0) = -667.98674875
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.9111374E+04 (-0.1170973E+04)
number of electron 136.2597854 magnetization -0.1800670
augmentation part -7.1396817 magnetization 3.0816039
Broyden mixing:
rms(total) = 0.97152E+01 rms(broyden)= 0.97151E+01
rms(prec ) = 0.97179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2545
1.0656 1.0656 1.0023 1.0023 0.9299 0.7002 0.7002 0.5281 0.5281 0.4639
0.4036 0.4036 0.3147 0.2328 0.2328 0.2517 0.2212 0.2212 0.1469 0.0894
0.0894 0.0749 0.0749 0.0397 0.0397 0.0198 0.0174 0.0174 0.0138 0.0138
0.0100 0.0062 0.0062 0.0042 0.0042 0.0016 0.0016 0.0011 0.0009 0.0013
0.0013 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.71925593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.64174843
PAW double counting = 13191.06796853 -12632.81257657
entropy T*S EENTRO = -0.02607352
eigenvalues EBANDS = -10378.04479677
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9779.36992402 eV
energy without entropy = -9779.34385050 energy(sigma->0) = -9779.36123285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2190
total energy-change (2. order) :-0.6245935E+05 (-0.2169980E+05)
number of electron 137.2096682 magnetization -0.1765583
augmentation part -7.0998812 magnetization 3.7008397
Broyden mixing:
rms(total) = 0.77993E+01 rms(broyden)= 0.77993E+01
rms(prec ) = 0.78095E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2491
1.0644 1.0644 1.0058 1.0058 0.9310 0.7010 0.7010 0.5324 0.5324 0.4641
0.4065 0.4065 0.3149 0.2323 0.2323 0.2381 0.2282 0.2282 0.1441 0.0890
0.0890 0.0718 0.0718 0.0400 0.0400 0.0198 0.0179 0.0179 0.0147 0.0147
0.0096 0.0060 0.0060 0.0041 0.0041 0.0024 0.0020 0.0020 0.0012 0.0012
0.0012 0.0005 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.69018542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62321844
PAW double counting = 13189.47471823 -12631.19523475
entropy T*S EENTRO = -0.02084896
eigenvalues EBANDS = -72834.47575270
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72238.72396339 eV
energy without entropy = -72238.70311442 energy(sigma->0) = -72238.71701373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.6634233E+05 (-0.1175501E+03)
number of electron 137.0140514 magnetization -0.3038012
augmentation part -7.2189844 magnetization 4.2579220
Broyden mixing:
rms(total) = 0.31116E+01 rms(broyden)= 0.31116E+01
rms(prec ) = 0.31235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2075
1.1368 1.0181 1.0181 0.8378 0.6002 0.6002 0.4887 0.3445 0.3445 0.3671
0.2766 0.2679 0.2679 0.1837 0.0994 0.0994 0.0830 0.0473 0.0350 0.0350
0.0282 0.0282 0.0190 0.0128 0.0128 0.0112 0.0077 0.0077 0.0067 0.0029
0.0029 0.0012 0.0017 0.0017 0.0019 0.0000 0.0010 0.0010 0.0007 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.70369394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.25826921
PAW double counting = 13186.69868763 -12628.40873034
entropy T*S EENTRO = -0.02074306
eigenvalues EBANDS = -139178.17029362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138581.05648388 eV
energy without entropy = -138581.03574082 energy(sigma->0) = -138581.04956953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1315733E+06 (-0.1263876E+04)
number of electron 136.4056037 magnetization -0.3062798
augmentation part -7.2853936 magnetization 2.9196793
Broyden mixing:
rms(total) = 0.55219E+01 rms(broyden)= 0.55219E+01
rms(prec ) = 0.55309E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2030
1.1254 1.0254 1.0254 0.8401 0.5987 0.5987 0.4878 0.3444 0.3444 0.3676
0.2824 0.2649 0.2649 0.1783 0.1010 0.1010 0.0836 0.0451 0.0351 0.0351
0.0320 0.0320 0.0192 0.0150 0.0150 0.0104 0.0094 0.0094 0.0068 0.0055
0.0055 0.0028 0.0014 0.0015 0.0015 0.0018 0.0001 0.0001 0.0007 0.0010
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.41732896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.51111712
PAW double counting = 13056.86353493 -12498.47848313
entropy T*S EENTRO = -0.01207393
eigenvalues EBANDS = -7606.97360178
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7007.72251134 eV
energy without entropy = -7007.71043741 energy(sigma->0) = -7007.71848670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.1248942E+04 (-0.1424990E+03)
number of electron 138.9884271 magnetization -0.3063890
augmentation part -7.5728463 magnetization 7.3174441
Broyden mixing:
rms(total) = 0.83965E+01 rms(broyden)= 0.83962E+01
rms(prec ) = 0.84059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1981
1.1258 1.0219 1.0219 0.8440 0.5997 0.5997 0.4859 0.3423 0.3423 0.3684
0.2845 0.2682 0.2682 0.1726 0.1013 0.1013 0.0842 0.0435 0.0354 0.0354
0.0318 0.0318 0.0196 0.0146 0.0146 0.0104 0.0099 0.0099 0.0068 0.0058
0.0058 0.0033 0.0011 0.0015 0.0015 0.0017 0.0017 0.0002 0.0010 0.0010
0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.39054575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.38627472
PAW double counting = 13054.14632119 -12495.80601991
entropy T*S EENTRO = -0.01351102
eigenvalues EBANDS = -6357.13753958
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5758.78101114 eV
energy without entropy = -5758.76750011 energy(sigma->0) = -5758.77650746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.4267314E+07 (-0.2767196E+07)
number of electron 137.3507368 magnetization -0.3117914
augmentation part -7.1890456 magnetization 7.1886435
Broyden mixing:
rms(total) = 0.34171E+02 rms(broyden)= 0.34171E+02
rms(prec ) = 0.34180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1936
1.1254 1.0255 1.0255 0.8411 0.6008 0.6008 0.4826 0.3419 0.3419 0.3701
0.2867 0.2693 0.2693 0.1655 0.1011 0.1011 0.0833 0.0434 0.0363 0.0363
0.0322 0.0322 0.0196 0.0143 0.0143 0.0104 0.0099 0.0099 0.0067 0.0061
0.0061 0.0033 0.0012 0.0015 0.0015 0.0004 0.0017 0.0016 0.0010 0.0010
0.0006 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.39285030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.47220454
PAW double counting = 13054.17009266 -12495.83076029
entropy T*S EENTRO = 0.00355206
eigenvalues EBANDS = -4273674.69706977
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4273072.41268151 eV
energy without entropy = -4273072.41623357 energy(sigma->0) = -4273072.41386553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.4263089E+07 (-0.5594660E+03)
number of electron 139.9423288 magnetization -0.3332144
augmentation part -8.0167797 magnetization 12.7379721
Broyden mixing:
rms(total) = 0.88962E+01 rms(broyden)= 0.88960E+01
rms(prec ) = 0.89084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
1.1279 1.0267 1.0267 0.8388 0.6008 0.6008 0.4832 0.3422 0.3422 0.3707
0.2869 0.2693 0.2693 0.1655 0.1008 0.1008 0.0837 0.0412 0.0372 0.0372
0.0329 0.0329 0.0197 0.0140 0.0140 0.0104 0.0101 0.0101 0.0068 0.0068
0.0067 0.0021 0.0021 0.0016 0.0016 0.0006 0.0019 0.0015 0.0015 0.0009
0.0008 0.0008 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.34084289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.00471518
PAW double counting = 13053.85803482 -12495.51534380
entropy T*S EENTRO = 0.00673482
eigenvalues EBANDS = -10583.31963926
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9983.50921282 eV
energy without entropy = -9983.51594764 energy(sigma->0) = -9983.51145776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2052
total energy-change (2. order) :-0.7409819E+05 (-0.8032783E+05)
number of electron 138.7111065 magnetization -0.1150977
augmentation part -7.8445322 magnetization 11.6559207
Broyden mixing:
rms(total) = 0.35139E+02 rms(broyden)= 0.35139E+02
rms(prec ) = 0.35142E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1462
0.9242 0.7596 0.7596 0.4981 0.4981 0.4388 0.4388 0.3115 0.3115 0.2147
0.1672 0.1065 0.1065 0.0782 0.0323 0.0323 0.0298 0.0224 0.0224 0.0164
0.0136 0.0100 0.0100 0.0092 0.0089 0.0054 0.0054 0.0030 0.0027 0.0027
0.0011 0.0011 0.0013 0.0013 0.0011 0.0007 0.0006 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12467.22980890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.91372918
PAW double counting = 13041.19069586 -12482.86385506
entropy T*S EENTRO = -0.00157888
eigenvalues EBANDS = -84685.69137432
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84081.70309182 eV
energy without entropy = -84081.70151294 energy(sigma->0) = -84081.70256553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) :-0.2551946E+07 (-0.2619130E+07)
number of electron 134.8984233 magnetization -0.1563851
augmentation part -7.2654245 magnetization 8.1811055
Broyden mixing:
rms(total) = 0.15454E+02 rms(broyden)= 0.15454E+02
rms(prec ) = 0.15501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1429
0.9244 0.7598 0.7598 0.4956 0.4956 0.4431 0.4431 0.3113 0.3113 0.2128
0.1658 0.1064 0.1064 0.0795 0.0327 0.0327 0.0294 0.0231 0.0231 0.0161
0.0135 0.0106 0.0106 0.0094 0.0087 0.0070 0.0070 0.0061 0.0030 0.0030
0.0015 0.0015 0.0015 0.0015 0.0008 0.0010 0.0006 0.0001 0.0004 0.0004
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.31350719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.89576029
PAW double counting = 12958.17317447 -12400.06003594
entropy T*S EENTRO = -0.00153222
eigenvalues EBANDS = -2636626.81835505
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2636028.10945756 eV
energy without entropy = -2636028.10792534 energy(sigma->0) = -2636028.10894682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2796
total energy-change (2. order) : 0.2399430E+07 (-0.2253021E+06)
number of electron 132.6258992 magnetization -0.1540923
augmentation part -7.1983388 magnetization 15.3462251
Broyden mixing:
rms(total) = 0.22842E+02 rms(broyden)= 0.22796E+02
rms(prec ) = 0.22980E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1401
0.9244 0.7603 0.7603 0.4930 0.4930 0.4496 0.4496 0.3110 0.3110 0.2121
0.1663 0.1062 0.1062 0.0808 0.0311 0.0311 0.0283 0.0230 0.0230 0.0175
0.0134 0.0134 0.0139 0.0093 0.0089 0.0089 0.0096 0.0063 0.0063 0.0043
0.0014 0.0014 0.0018 0.0014 0.0014 0.0013 0.0005 0.0005 0.0006 0.0004
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.52099825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.27993072
PAW double counting = 12959.02701571 -12401.41129751
entropy T*S EENTRO = 0.00319187
eigenvalues EBANDS = -237191.65020710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236598.02566734 eV
energy without entropy = -236598.02885920 energy(sigma->0) = -236598.02673129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.1607518E+07 (-0.1794844E+07)
number of electron 134.3525486 magnetization -0.1430854
augmentation part -6.7065883 magnetization 10.4141274
Broyden mixing:
rms(total) = 0.47239E+02 rms(broyden)= 0.47225E+02
rms(prec ) = 0.47276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1369
0.9286 0.7602 0.7602 0.4861 0.4861 0.4593 0.4593 0.3105 0.3105 0.2105
0.1644 0.1062 0.1062 0.0798 0.0320 0.0320 0.0289 0.0232 0.0232 0.0168
0.0139 0.0128 0.0128 0.0101 0.0094 0.0083 0.0083 0.0063 0.0063 0.0042
0.0015 0.0015 0.0016 0.0016 0.0013 0.0013 0.0010 0.0004 0.0004 0.0006
0.0006 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.78471862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.51746757
PAW double counting = 12959.30911429 -12401.04520216
entropy T*S EENTRO = -0.00721879
eigenvalues EBANDS = -1844711.75513713
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1844115.99407132 eV
energy without entropy = -1844115.98685253 energy(sigma->0) = -1844115.99166506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 2739
total energy-change (2. order) : 0.1624690E+07 (-0.2011941E+06)
number of electron 136.3322736 magnetization -0.1348503
augmentation part -7.3979495 magnetization 7.0462739
Broyden mixing:
rms(total) = 0.35975E+02 rms(broyden)= 0.35958E+02
rms(prec ) = 0.36074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.9287 0.7612 0.7612 0.4875 0.4875 0.4597 0.4597 0.3102 0.3102 0.2112
0.1623 0.1064 0.1064 0.0799 0.0313 0.0313 0.0310 0.0240 0.0240 0.0168
0.0138 0.0130 0.0130 0.0101 0.0090 0.0086 0.0086 0.0063 0.0063 0.0043
0.0022 0.0022 0.0010 0.0010 0.0017 0.0017 0.0012 0.0012 0.0009 0.0009
0.0001 0.0005 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12469.51454694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.45738356
PAW double counting = 12954.53060347 -12396.39588208
entropy T*S EENTRO = 0.01527835
eigenvalues EBANDS = -220019.71756998
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -219425.73294208 eV
energy without entropy = -219425.74822043 energy(sigma->0) = -219425.73803486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 2151
total energy-change (2. order) :-0.1354692E+07 (-0.1145627E+07)
number of electron 135.6239321 magnetization -0.1437570
augmentation part -6.9167139 magnetization 11.6937003
Broyden mixing:
rms(total) = 0.58976E+02 rms(broyden)= 0.58965E+02
rms(prec ) = 0.59020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1144
0.6652 0.6652 0.5314 0.5314 0.4469 0.4469 0.2573 0.2573 0.2176 0.1646
0.0726 0.0726 0.0361 0.0361 0.0256 0.0256 0.0159 0.0159 0.0139 0.0113
0.0113 0.0094 0.0094 0.0074 0.0052 0.0033 0.0033 0.0016 0.0016 0.0024
0.0024 0.0016 0.0016 0.0012 0.0012 0.0006 0.0000 0.0005 0.0010 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.02449488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.89235726
PAW double counting = 12951.30434785 -12393.15692925
entropy T*S EENTRO = 0.00527315
eigenvalues EBANDS = -1574717.63888023
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1574117.59648196 eV
energy without entropy = -1574117.60175511 energy(sigma->0) = -1574117.59823968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 2313
total energy-change (2. order) : 0.9929455E+06 (-0.5689354E+06)
number of electron 137.1290936 magnetization -0.1447078
augmentation part -7.5030607 magnetization 8.5808465
Broyden mixing:
rms(total) = 0.66507E+02 rms(broyden)= 0.66507E+02
rms(prec ) = 0.66539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1117
0.6707 0.6707 0.5289 0.5289 0.4464 0.4464 0.2573 0.2573 0.2175 0.1649
0.0729 0.0729 0.0363 0.0363 0.0259 0.0259 0.0150 0.0150 0.0137 0.0112
0.0112 0.0095 0.0095 0.0076 0.0050 0.0033 0.0033 0.0016 0.0016 0.0028
0.0007 0.0012 0.0012 0.0016 0.0016 0.0018 0.0000 0.0004 0.0004 0.0010
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.55726687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.87803490
PAW double counting = 12977.77961414 -12419.48158711
entropy T*S EENTRO = 0.01085840
eigenvalues EBANDS = -581766.81483988
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -581172.13469757 eV
energy without entropy = -581172.14555597 energy(sigma->0) = -581172.13831704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 2340
total energy-change (2. order) :-0.1102809E+07 (-0.6329716E+06)
number of electron 134.3826651 magnetization -0.1435413
augmentation part -7.0038924 magnetization 7.0511917
Broyden mixing:
rms(total) = 0.68132E+02 rms(broyden)= 0.68132E+02
rms(prec ) = 0.68180E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1090
0.6675 0.6675 0.5333 0.5333 0.4458 0.4458 0.2570 0.2570 0.2177 0.1646
0.0718 0.0718 0.0369 0.0369 0.0258 0.0258 0.0134 0.0134 0.0134 0.0118
0.0118 0.0097 0.0097 0.0082 0.0050 0.0032 0.0032 0.0029 0.0017 0.0017
0.0016 0.0016 0.0019 0.0011 0.0011 0.0008 0.0010 0.0010 0.0004 0.0004
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.56009331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.14219823
PAW double counting = 12977.38518967 -12419.08729280
entropy T*S EENTRO = 0.00290222
eigenvalues EBANDS = -1684577.91836737
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1683981.51330117 eV
energy without entropy = -1683981.51620339 energy(sigma->0) = -1683981.51426858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 2214
total energy-change (2. order) : 0.1369174E+07 (-0.2886677E+06)
number of electron 135.2748170 magnetization -0.1473865
augmentation part -7.2342162 magnetization 7.0069904
Broyden mixing:
rms(total) = 0.65455E+02 rms(broyden)= 0.65455E+02
rms(prec ) = 0.65487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1068
0.6739 0.6739 0.5358 0.5358 0.4430 0.4430 0.2579 0.2579 0.2165 0.1651
0.0718 0.0718 0.0366 0.0366 0.0265 0.0265 0.0132 0.0132 0.0130 0.0114
0.0114 0.0097 0.0097 0.0083 0.0045 0.0032 0.0032 0.0018 0.0018 0.0028
0.0017 0.0017 0.0020 0.0011 0.0011 0.0007 0.0003 0.0010 0.0010 0.0000
0.0005 0.0005 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.57091985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.84848833
PAW double counting = 12977.57162818 -12419.27375812
entropy T*S EENTRO = 0.01182651
eigenvalues EBANDS = -315400.27954182
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314807.58269477 eV
energy without entropy = -314807.59452129 energy(sigma->0) = -314807.58663695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) :-0.2601189E+07 (-0.1512561E+07)
number of electron 133.5188245 magnetization -0.1581098
augmentation part -6.6843339 magnetization 5.3958663
Broyden mixing:
rms(total) = 0.72256E+02 rms(broyden)= 0.72256E+02
rms(prec ) = 0.72304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1045
0.6803 0.6803 0.5336 0.5336 0.4431 0.4431 0.2579 0.2579 0.2158 0.1635
0.0698 0.0698 0.0390 0.0390 0.0256 0.0256 0.0122 0.0122 0.0121 0.0121
0.0130 0.0100 0.0100 0.0078 0.0035 0.0035 0.0038 0.0034 0.0016 0.0016
0.0013 0.0017 0.0017 0.0019 0.0011 0.0011 0.0009 0.0009 0.0002 0.0000
0.0005 0.0005 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.51982010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.72736760
PAW double counting = 12978.96242530 -12420.65469972
entropy T*S EENTRO = -0.00087624
eigenvalues EBANDS = -2916590.02619622
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2915996.15997591 eV
energy without entropy = -2915996.15909967 energy(sigma->0) = -2915996.15968383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 2205
total energy-change (2. order) : 0.2854815E+07 (-0.5093270E+05)
number of electron 133.7721415 magnetization -0.0860260
augmentation part -7.1280981 magnetization 2.7453173
Broyden mixing:
rms(total) = 0.68329E+02 rms(broyden)= 0.68329E+02
rms(prec ) = 0.68355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0748
0.5030 0.5030 0.4769 0.4769 0.2506 0.1903 0.1903 0.0792 0.0792 0.0445
0.0445 0.0271 0.0271 0.0155 0.0110 0.0110 0.0091 0.0092 0.0053 0.0053
0.0053 0.0053 0.0035 0.0035 0.0016 0.0017 0.0017 0.0020 0.0015 0.0013
0.0013 0.0005 0.0005 0.0006 0.0006 0.0002 0.0007 0.0007 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12470.53996559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.92127942
PAW double counting = 12974.22239623 -12415.93754283
entropy T*S EENTRO = -0.00772204
eigenvalues EBANDS = -61772.49338239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61180.87093738 eV
energy without entropy = -61180.86321534 energy(sigma->0) = -61180.86836337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 2286
total energy-change (2. order) :-0.3978445E+07 (-0.3174216E+07)
number of electron 134.8234678 magnetization -0.1125760
augmentation part -6.6445643 magnetization 1.7329382
Broyden mixing:
rms(total) = 0.53064E+02 rms(broyden)= 0.53064E+02
rms(prec ) = 0.53102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0731
0.5081 0.5081 0.4763 0.4763 0.2454 0.2240 0.1362 0.0853 0.0853 0.0446
0.0446 0.0280 0.0280 0.0153 0.0116 0.0102 0.0102 0.0106 0.0058 0.0058
0.0049 0.0049 0.0038 0.0038 0.0018 0.0018 0.0018 0.0018 0.0018 0.0011
0.0011 0.0014 0.0014 0.0011 0.0006 0.0006 0.0004 0.0007 0.0002 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8984.71877097
-Hartree energ DENC = -12471.59184399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.60907690
PAW double counting = 12969.00249693 -12410.66690622
entropy T*S EENTRO = -0.02242061
eigenvalues EBANDS = -4040216.99595106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4039626.07714319 eV
energy without entropy = -4039626.05472258 energy(sigma->0) = -4039626.06966965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
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| 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!!! <---- |
| |
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