vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 12:23:53
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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
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 0.929 0.528 0.107- 19 2.31 14 2.40 3 2.43
2 0.852 0.233 0.428- 4 2.34 13 2.38 20 2.42
3 0.135 0.448 0.197- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.095 0.284 0.335- 18 2.29 2 2.34 7 2.35 8 2.60
5 0.818 0.333 0.027- 14 2.34 23 2.34 7 2.35 10 2.37
6 0.958 0.422 0.519- 8 2.33 13 2.37 24 2.40 11 2.41 9 2.62
7 0.082 0.334 0.137- 21 2.34 4 2.35 5 2.35 3 2.38
8 0.200 0.406 0.391- 3 2.31 6 2.33 22 2.37 4 2.60 18 2.64
9 0.833 0.546 0.520- 11 2.36 27 2.37 6 2.62
10 0.772 0.244 0.882- 5 2.37 28 2.38 12 2.40 31 2.46
11 0.062 0.511 0.653- 16 2.36 9 2.36 6 2.41 25 2.41
12 0.016 0.206 0.763- 26 2.35 10 2.40 15 2.52
13 0.902 0.311 0.594- 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 2.36 1 2.40
15 0.139 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 0.420 0.463 0.122- 19 2.30 30 2.33 3 2.35 23 2.50
18 0.367 0.290 0.421- 4 2.29 29 2.33 20 2.35 8 2.64
19 0.690 0.482 0.207- 17 2.30 1 2.31 24 2.35
20 0.645 0.313 0.341- 23 2.34 18 2.35 24 2.40 2 2.42
21 0.328 0.319 0.011- 7 2.34 26 2.35 30 2.38 23 2.38
22 0.435 0.438 0.521- 8 2.37 24 2.38 29 2.44 27 2.46 25 2.50
23 0.564 0.349 0.143- 20 2.34 5 2.34 21 2.38 17 2.50
24 0.693 0.429 0.401- 19 2.35 22 2.38 6 2.40 20 2.40
25 0.315 0.555 0.547- 35 1.77 11 2.41 22 2.50 27 2.56
26 0.276 0.232 0.867- 12 2.35 21 2.35 28 2.40 15 2.51
27 0.598 0.517 0.652- 35 1.67 32 2.37 9 2.37 22 2.46 25 2.56
28 0.538 0.209 0.752- 10 2.38 26 2.40 31 2.53
29 0.398 0.328 0.624- 18 2.33 15 2.33 31 2.37 22 2.44
30 0.369 0.427 0.920- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.670 0.327 0.728- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.53
32 0.631 0.438 0.814- 30 2.32 14 2.36 27 2.37 31 2.38
33 0.653 0.697 0.629-
34 0.657 0.709 0.558-
35 0.453 0.580 0.671- 27 1.67 25 1.77
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)
0.928909720 0.528185800 0.107317400
0.852359270 0.233284090 0.428455870
0.134595490 0.448247200 0.197013490
0.094718460 0.284106420 0.334570670
0.818147280 0.333088260 0.026595820
0.958037270 0.421858160 0.518768500
0.082414180 0.333676720 0.137191030
0.199555540 0.406223990 0.390679700
0.833469760 0.545776130 0.520370970
0.772234490 0.243996020 0.882356710
0.061687780 0.511111210 0.652802750
0.016429960 0.205708610 0.762542130
0.902107980 0.310741880 0.593666020
0.863970190 0.443852160 0.954546840
0.139279110 0.323495570 0.736995100
0.098279100 0.434842300 0.818659840
0.419872030 0.462603470 0.121876180
0.366865130 0.289947330 0.421470180
0.689745600 0.482143480 0.207407570
0.645064870 0.313150060 0.341434310
0.328186450 0.318533800 0.011439920
0.434710600 0.437543310 0.521179920
0.563947850 0.349108980 0.143367940
0.693458280 0.429141590 0.401282760
0.314657280 0.555138770 0.546874360
0.276266760 0.231988280 0.866756520
0.597573300 0.517379710 0.651900230
0.538440880 0.209343210 0.752155040
0.397982230 0.327878250 0.623796580
0.368596160 0.427377660 0.919625690
0.670326610 0.326750030 0.728370520
0.630690270 0.437515260 0.813528780
0.652915650 0.696628060 0.628590990
0.657212140 0.708600980 0.557770200
0.452752580 0.579705410 0.670531670
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= 104
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 36
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)
0.92890972 0.52818580 0.10731740
0.85235927 0.23328409 0.42845587
0.13459549 0.44824720 0.19701349
0.09471846 0.28410642 0.33457067
0.81814728 0.33308826 0.02659582
0.95803727 0.42185816 0.51876850
0.08241418 0.33367672 0.13719103
0.19955554 0.40622399 0.39067970
0.83346976 0.54577613 0.52037097
0.77223449 0.24399602 0.88235671
0.06168778 0.51111121 0.65280275
0.01642996 0.20570861 0.76254213
0.90210798 0.31074188 0.59366602
0.86397019 0.44385216 0.95454684
0.13927911 0.32349557 0.73699510
0.09827910 0.43484230 0.81865984
0.41987203 0.46260347 0.12187618
0.36686513 0.28994733 0.42147018
0.68974560 0.48214348 0.20740757
0.64506487 0.31315006 0.34143431
0.32818645 0.31853380 0.01143992
0.43471060 0.43754331 0.52117992
0.56394785 0.34910898 0.14336794
0.69345828 0.42914159 0.40128276
0.31465728 0.55513877 0.54687436
0.27626676 0.23198828 0.86675652
0.59757330 0.51737971 0.65190023
0.53844088 0.20934321 0.75215504
0.39798223 0.32787825 0.62379658
0.36859616 0.42737766 0.91962569
0.67032661 0.32675003 0.72837052
0.63069027 0.43751526 0.81352878
0.65291565 0.69662806 0.62859099
0.65721214 0.70860098 0.55777020
0.45275258 0.57970541 0.67053167
position of ions in cartesian coordinates (Angst):
7.11832808 10.38577020 1.16302657
6.53171432 4.58708839 4.64328766
1.03141870 8.81392952 2.13508641
0.72583703 5.58641295 3.62582934
6.26954442 6.54954777 0.28822582
7.34153540 8.29503919 5.62202911
0.63154810 6.56111871 1.48677486
1.52921406 7.98762294 4.23389749
6.38696212 10.73165062 5.63939550
5.91771012 4.79771814 9.56232908
0.47271963 10.05003083 7.07459313
0.12590443 4.04486897 8.26386732
6.91294366 6.11014866 6.43371301
6.62068996 8.72750941 10.34467229
1.06730975 6.36092574 7.98700752
0.75312257 8.55034763 8.87202954
3.21752135 9.09621829 1.32080385
2.81132418 5.70126334 4.56758192
5.28558951 9.48043546 2.24772976
4.94319661 6.15750094 3.70021239
2.51492558 6.26336196 0.12397739
3.33123080 8.60345786 5.64816230
4.32158877 6.86456478 1.55371564
5.31404015 8.43825400 4.34880560
2.41125020 10.91574915 5.92661963
2.11705981 4.56160875 9.39326576
4.57926396 10.17328898 7.06481229
4.12612631 4.11633647 8.15129973
3.04977763 6.44710282 6.76024572
2.82458923 8.40356967 9.96622271
5.13677985 6.42491851 7.89354070
4.83304261 8.60290631 8.81642291
5.00335792 13.69786721 6.81220399
5.03628235 13.93329193 6.04470068
3.46948830 11.39880545 7.26672605
--------------------------------------------------------------------------------------------------------
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 655262. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3160. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. 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 1349
Maximum index for augmentation-charges 4134 (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 : 1664
total energy-change (2. order) : 0.6083222E+03 (-0.3898294E+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 = 9003.73381259
-Hartree energ DENC = -12286.67987155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21542773
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00291129
eigenvalues EBANDS = -185.97728370
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.32220911 eV
energy without entropy = 608.31929783 energy(sigma->0) = 608.32123868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) :-0.6957830E+03 (-0.6604372E+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 = 9003.73381259
-Hartree energ DENC = -12286.67987155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21542773
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02702657
eigenvalues EBANDS = -881.73032161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.46076666 eV
energy without entropy = -87.43374009 energy(sigma->0) = -87.45175780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.7545100E+02 (-0.7367962E+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 = 9003.73381259
-Hartree energ DENC = -12286.67987155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21542773
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02424319
eigenvalues EBANDS = -957.18410364
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.91176530 eV
energy without entropy = -162.88752212 energy(sigma->0) = -162.90368424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3041878E+01 (-0.3020449E+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 = 9003.73381259
-Hartree energ DENC = -12286.67987155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21542773
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02513053
eigenvalues EBANDS = -960.22509434
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.95364335 eV
energy without entropy = -165.92851282 energy(sigma->0) = -165.94526650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2400
total energy-change (2. order) :-0.1378615E+00 (-0.1377856E+00)
number of electron 135.9999983 magnetization 30.2900463
augmentation part -6.9924699 magnetization 27.1105964
Broyden mixing:
rms(total) = 0.25336E+01 rms(broyden)= 0.25334E+01
rms(prec ) = 0.26714E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12286.67987155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.21542773
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02526909
eigenvalues EBANDS = -960.36281733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.09150489 eV
energy without entropy = -166.06623581 energy(sigma->0) = -166.08308186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.5189969E+04 (-0.4984893E+04)
number of electron 135.9999955 magnetization 30.1521903
augmentation part -6.8647088 magnetization 23.1097894
Broyden mixing:
rms(total) = 0.96616E+01 rms(broyden)= 0.95022E+01
rms(prec ) = 0.10057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0226
0.0226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12394.48873172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.09397221
PAW double counting = 6193.65111039 -5634.27706836
entropy T*S EENTRO = 0.01651788
eigenvalues EBANDS = -6058.68948036
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5356.06002409 eV
energy without entropy = -5356.07654197 energy(sigma->0) = -5356.06553005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.5240394E+04 (-0.6327105E+03)
number of electron 135.9999993 magnetization 27.8105506
augmentation part -6.9499456 magnetization 21.4011012
Broyden mixing:
rms(total) = 0.28010E+01 rms(broyden)= 0.24213E+01
rms(prec ) = 0.24492E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2447
0.4435 0.0459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12389.46137196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.71330532
PAW double counting = 6404.25341633 -5844.24188263
entropy T*S EENTRO = 0.02000516
eigenvalues EBANDS = -832.34460956
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.66614769 eV
energy without entropy = -115.68615284 energy(sigma->0) = -115.67281607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2251851E+02 (-0.1070088E+02)
number of electron 135.9999991 magnetization 22.8096100
augmentation part -7.0433444 magnetization 19.9188923
Broyden mixing:
rms(total) = 0.15392E+01 rms(broyden)= 0.15129E+01
rms(prec ) = 0.15486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
1.2391 0.0438 0.4037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12418.67832253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.41498778
PAW double counting = 8944.98692986 -8384.76323026
entropy T*S EENTRO = -0.02808130
eigenvalues EBANDS = -820.10856112
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.18465285 eV
energy without entropy = -138.15657155 energy(sigma->0) = -138.17529242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2968805E+01 (-0.2048619E+01)
number of electron 135.9999989 magnetization 19.4597405
augmentation part -6.9934693 magnetization 17.2486700
Broyden mixing:
rms(total) = 0.10061E+01 rms(broyden)= 0.10045E+01
rms(prec ) = 0.10279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6819
1.6565 0.0437 0.5137 0.5137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12471.27596581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.80681145
PAW double counting = 12818.66412263 -12259.86809272
entropy T*S EENTRO = -0.03316175
eigenvalues EBANDS = -771.65514869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.15345751 eV
energy without entropy = -141.12029575 energy(sigma->0) = -141.14240359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2800
total energy-change (2. order) :-0.1273852E+04 (-0.1163438E+04)
number of electron 135.9999940 magnetization 19.4639634
augmentation part -6.8455533 magnetization 15.6191237
Broyden mixing:
rms(total) = 0.86830E+01 rms(broyden)= 0.85150E+01
rms(prec ) = 0.93457E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
1.6561 0.5134 0.5134 0.0437 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.64600828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.76263030
PAW double counting = 13990.97573797 -13422.51273583
entropy T*S EENTRO = 0.03642181
eigenvalues EBANDS = -2025.91799815
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1415.00561249 eV
energy without entropy = -1415.04203430 energy(sigma->0) = -1415.01775309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) : 0.1117325E+04 (-0.8169255E+03)
number of electron 135.9999985 magnetization 19.4507027
augmentation part -6.8454247 magnetization 18.8976283
Broyden mixing:
rms(total) = 0.60657E+01 rms(broyden)= 0.58737E+01
rms(prec ) = 0.61047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4563
1.6571 0.5140 0.5140 0.0437 0.0073 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12501.64200542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.92489492
PAW double counting = 13976.72481463 -13419.09959135
entropy T*S EENTRO = -0.03114181
eigenvalues EBANDS = -901.52960526
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297.68082385 eV
energy without entropy = -297.64968203 energy(sigma->0) = -297.67044324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1594941E+03 (-0.2295504E+03)
number of electron 135.9999989 magnetization 16.4383356
augmentation part -6.9840061 magnetization 14.3871731
Broyden mixing:
rms(total) = 0.91640E+00 rms(broyden)= 0.76077E+00
rms(prec ) = 0.77526E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.9647 0.7126 0.7126 0.4653 0.0437 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.81144668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.89666413
PAW double counting = 13977.96702250 -13420.11732264
entropy T*S EENTRO = -0.01703393
eigenvalues EBANDS = -740.13289566
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.18674025 eV
energy without entropy = -138.16970632 energy(sigma->0) = -138.18106228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1003478E+02 (-0.2088763E+01)
number of electron 135.9999990 magnetization 11.7589176
augmentation part -6.9693721 magnetization 10.4906433
Broyden mixing:
rms(total) = 0.65558E+00 rms(broyden)= 0.64772E+00
rms(prec ) = 0.66017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.0521 0.9481 0.9481 0.5027 0.5027 0.0437 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12516.93672371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.25243551
PAW double counting = 14183.56354083 -13626.55511234
entropy T*S EENTRO = -0.01002646
eigenvalues EBANDS = -729.85235835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -148.22151525 eV
energy without entropy = -148.21148879 energy(sigma->0) = -148.21817310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3199392E+01 (-0.1025904E+01)
number of electron 135.9999990 magnetization 7.1690818
augmentation part -6.9604059 magnetization 6.6042545
Broyden mixing:
rms(total) = 0.47750E+00 rms(broyden)= 0.47702E+00
rms(prec ) = 0.48776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7757
2.5896 1.8521 0.0437 0.8447 0.5818 0.5818 0.4814 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12535.58863292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.44250740
PAW double counting = 13859.75399063 -13302.28270552
entropy T*S EENTRO = 0.00534531
eigenvalues EBANDS = -711.68799741
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.42090703 eV
energy without entropy = -151.42625234 energy(sigma->0) = -151.42268880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.3501830E+01 (-0.5054125E+02)
number of electron 135.9999989 magnetization 6.8192380
augmentation part -6.9789603 magnetization 4.9235531
Broyden mixing:
rms(total) = 0.72632E+00 rms(broyden)= 0.72621E+00
rms(prec ) = 0.81217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7628
2.8838 2.0132 0.8479 0.5651 0.4994 0.4994 0.0437 0.2699 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12544.53436025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.38941717
PAW double counting = 13343.09577113 -12785.66782705
entropy T*S EENTRO = 0.00261536
eigenvalues EBANDS = -702.25111892
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.92273662 eV
energy without entropy = -154.92535197 energy(sigma->0) = -154.92360840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2392
total energy-change (2. order) :-0.8604468E+01 (-0.2869172E+00)
number of electron 135.9999991 magnetization 4.4111543
augmentation part -6.9193447 magnetization 4.4234901
Broyden mixing:
rms(total) = 0.35296E+00 rms(broyden)= 0.35270E+00
rms(prec ) = 0.37227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7977
3.3570 2.1070 0.7472 0.6527 0.5903 0.5903 0.4873 0.0437 0.1934 0.0046
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12546.79692156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.42956499
PAW double counting = 13394.33719890 -12836.36398108
entropy T*S EENTRO = 0.01457081
eigenvalues EBANDS = -708.11010667
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.52720430 eV
energy without entropy = -163.54177512 energy(sigma->0) = -163.53206124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.4544487E+01 (-0.7907021E+00)
number of electron 135.9999990 magnetization 2.3485977
augmentation part -6.9008309 magnetization 2.4636943
Broyden mixing:
rms(total) = 0.23270E+00 rms(broyden)= 0.23267E+00
rms(prec ) = 0.25715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9576
4.7865 2.2586 1.0053 1.0053 0.5727 0.5727 0.5118 0.5118 0.0437 0.2173
0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12547.73171183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.80468016
PAW double counting = 13022.41954197 -12464.36702866
entropy T*S EENTRO = 0.02757575
eigenvalues EBANDS = -709.43698851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.07169116 eV
energy without entropy = -168.09926691 energy(sigma->0) = -168.08088307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3191082E+01 (-0.2763589E+00)
number of electron 135.9999990 magnetization 1.6542307
augmentation part -6.8913665 magnetization 1.6321396
Broyden mixing:
rms(total) = 0.17724E+00 rms(broyden)= 0.17723E+00
rms(prec ) = 0.20351E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0392
5.6586 2.2468 1.2150 1.2150 0.6630 0.6630 0.5503 0.5503 0.4807 0.0437
0.2167 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12541.62675950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.01765654
PAW double counting = 12755.75257658 -12197.54690620
entropy T*S EENTRO = 0.02625770
eigenvalues EBANDS = -716.67188598
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.26277365 eV
energy without entropy = -171.28903135 energy(sigma->0) = -171.27152621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1542369E+01 (-0.1048864E+00)
number of electron 135.9999991 magnetization 1.0752817
augmentation part -6.8944208 magnetization 1.0318316
Broyden mixing:
rms(total) = 0.14998E+00 rms(broyden)= 0.14998E+00
rms(prec ) = 0.17931E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
6.2150 2.3560 1.8985 1.0542 0.7967 0.7967 0.5856 0.5856 0.5447 0.5001
0.0437 0.2167 0.0046 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12533.76392432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.29308183
PAW double counting = 12756.45879425 -12198.20394949
entropy T*S EENTRO = 0.02665563
eigenvalues EBANDS = -724.85123718
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.80514264 eV
energy without entropy = -172.83179827 energy(sigma->0) = -172.81402785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1247499E+02 (-0.4813793E+02)
number of electron 135.9999988 magnetization 1.0732841
augmentation part -6.9300848 magnetization 0.9242293
Broyden mixing:
rms(total) = 0.70069E+00 rms(broyden)= 0.70039E+00
rms(prec ) = 0.78746E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0445
6.2123 2.3779 1.9451 0.9971 0.8094 0.8094 0.5856 0.5856 0.5493 0.4989
0.0437 0.2167 0.0046 0.0014 0.0305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12522.01112465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.24765643
PAW double counting = 12709.58303363 -12152.17450970
entropy T*S EENTRO = 0.01424686
eigenvalues EBANDS = -722.31574294
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.33015295 eV
energy without entropy = -160.34439980 energy(sigma->0) = -160.33490190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.1224200E+02 (-0.1037055E+02)
number of electron 135.9999991 magnetization 1.0120673
augmentation part -6.9057443 magnetization 0.9767964
Broyden mixing:
rms(total) = 0.20657E+00 rms(broyden)= 0.20597E+00
rms(prec ) = 0.23489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0017
6.2716 2.3518 2.0014 0.9467 0.8293 0.8293 0.5754 0.5754 0.5419 0.5035
0.0437 0.3202 0.2168 0.0046 0.0014 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12521.63195466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.27331678
PAW double counting = 12711.98982771 -12153.67252098
entropy T*S EENTRO = 0.02872668
eigenvalues EBANDS = -735.83451490
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.57215264 eV
energy without entropy = -172.60087933 energy(sigma->0) = -172.58172820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1038012E+01 (-0.8829276E+00)
number of electron 135.9999991 magnetization 0.5368177
augmentation part -6.9027080 magnetization 0.5074063
Broyden mixing:
rms(total) = 0.14105E+00 rms(broyden)= 0.14092E+00
rms(prec ) = 0.16591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0453
6.6868 2.4750 2.1817 1.1006 1.1006 0.7465 0.7465 0.5953 0.5953 0.5444
0.4987 0.0437 0.2175 0.2175 0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12520.82986360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.29500895
PAW double counting = 12705.87097213 -12147.55408972
entropy T*S EENTRO = 0.02673394
eigenvalues EBANDS = -737.65050909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.61016501 eV
energy without entropy = -173.63689895 energy(sigma->0) = -173.61907632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.1095407E+01 (-0.1698843E+00)
number of electron 135.9999990 magnetization 0.4715077
augmentation part -6.9084906 magnetization 0.4589430
Broyden mixing:
rms(total) = 0.13636E+00 rms(broyden)= 0.13630E+00
rms(prec ) = 0.15338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
6.7561 2.3146 2.1387 1.2392 1.2392 0.7344 0.7344 0.5882 0.5882 0.5437
0.5009 0.0437 0.3000 0.2186 0.2144 0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12513.69389171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.63780684
PAW double counting = 12685.20991576 -12126.88274558
entropy T*S EENTRO = 0.02674799
eigenvalues EBANDS = -743.35857809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.51475819 eV
energy without entropy = -172.54150618 energy(sigma->0) = -172.52367419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1273152E+01 (-0.1090090E+00)
number of electron 135.9999991 magnetization 0.3752938
augmentation part -6.9068632 magnetization 0.3681079
Broyden mixing:
rms(total) = 0.12929E+00 rms(broyden)= 0.12927E+00
rms(prec ) = 0.15180E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0346
6.8492 2.4464 2.4464 1.5772 1.1382 0.7842 0.7842 0.6067 0.6067 0.5463
0.5463 0.4938 0.0437 0.3368 0.2155 0.2155 0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12512.47752738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.73854063
PAW double counting = 12695.23980256 -12136.92569014
entropy T*S EENTRO = 0.02675199
eigenvalues EBANDS = -745.73430648
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.78790979 eV
energy without entropy = -173.81466178 energy(sigma->0) = -173.79682712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.1035583E+01 (-0.4581326E-01)
number of electron 135.9999990 magnetization 0.3626239
augmentation part -6.9097988 magnetization 0.3572089
Broyden mixing:
rms(total) = 0.10291E+00 rms(broyden)= 0.10290E+00
rms(prec ) = 0.12271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0003
6.8644 2.4543 2.4543 1.6464 1.0604 0.7911 0.7911 0.6060 0.6060 0.5322
0.5322 0.4861 0.0437 0.3402 0.3402 0.2171 0.2196 0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12508.44106337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.88691565
PAW double counting = 12703.08932347 -12144.79511253
entropy T*S EENTRO = 0.02687053
eigenvalues EBANDS = -748.56702933
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.75232660 eV
energy without entropy = -172.77919713 energy(sigma->0) = -172.76128345
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.8513586E+00 (-0.2319729E-01)
number of electron 135.9999991 magnetization 0.2794109
augmentation part -6.9112607 magnetization 0.2742586
Broyden mixing:
rms(total) = 0.11981E+00 rms(broyden)= 0.11981E+00
rms(prec ) = 0.13995E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0334
6.8462 2.7123 2.7123 1.8816 1.0103 1.0103 0.8729 0.0437 0.5763 0.5763
0.5862 0.5862 0.4646 0.4646 0.4909 0.4132 0.2169 0.2169 0.0046 0.0014
0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12507.94794205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89683911
PAW double counting = 12700.27503501 -12141.97710081
entropy T*S EENTRO = 0.02685322
eigenvalues EBANDS = -749.90529172
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.60368517 eV
energy without entropy = -173.63053839 energy(sigma->0) = -173.61263625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.4190585E+00 (-0.7613339E-02)
number of electron 135.9999991 magnetization 0.2110971
augmentation part -6.9117525 magnetization 0.2052413
Broyden mixing:
rms(total) = 0.13589E+00 rms(broyden)= 0.13588E+00
rms(prec ) = 0.15462E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0470
6.9265 2.8691 2.8691 1.9607 1.1256 1.1256 0.8268 0.6674 0.6674 0.5950
0.5950 0.5394 0.5394 0.4850 0.0437 0.3713 0.3713 0.2170 0.2170 0.0046
0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12504.18646898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01266135
PAW double counting = 12672.08180248 -12113.79259823
entropy T*S EENTRO = 0.02691036
eigenvalues EBANDS = -753.96132827
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.02274371 eV
energy without entropy = -174.04965407 energy(sigma->0) = -174.03171383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1264403E+00 (-0.1119416E-02)
number of electron 135.9999991 magnetization 0.1296589
augmentation part -6.9129224 magnetization 0.1253494
Broyden mixing:
rms(total) = 0.12939E+00 rms(broyden)= 0.12939E+00
rms(prec ) = 0.14688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
7.0467 3.0831 3.0831 2.0688 1.1637 1.1637 0.9220 0.9220 0.7152 0.7152
0.6127 0.6127 0.0437 0.5177 0.5177 0.4725 0.3827 0.3827 0.2170 0.2170
0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12502.28669289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06504345
PAW double counting = 12663.16123542 -12104.87875163
entropy T*S EENTRO = 0.02684729
eigenvalues EBANDS = -755.67549845
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.89630342 eV
energy without entropy = -173.92315071 energy(sigma->0) = -173.90525251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1479354E+00 (-0.5086098E-03)
number of electron 135.9999991 magnetization 0.0669792
augmentation part -6.9133187 magnetization 0.0657278
Broyden mixing:
rms(total) = 0.13212E+00 rms(broyden)= 0.13212E+00
rms(prec ) = 0.14900E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
7.1761 3.3661 3.3661 2.2042 1.4335 1.4335 0.9755 0.9755 0.7354 0.7354
0.5879 0.5879 0.5570 0.5570 0.5261 0.4886 0.0437 0.3803 0.3803 0.2170
0.2170 0.0046 0.0014 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.74994536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10215446
PAW double counting = 12650.49922888 -12092.21846190
entropy T*S EENTRO = 0.02682687
eigenvalues EBANDS = -757.32133312
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.04423881 eV
energy without entropy = -174.07106568 energy(sigma->0) = -174.05318110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3216
total energy-change (2. order) :-0.2512851E+06 (-0.2409598E+06)
number of electron 135.9999941 magnetization 0.0708236
augmentation part -6.3172205 magnetization -23.9690635
Broyden mixing:
rms(total) = 0.20757E+02 rms(broyden)= 0.20670E+02
rms(prec ) = 0.21200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
7.1761 3.3667 3.3667 2.2034 1.4329 1.4329 0.9751 0.9751 0.7351 0.7351
0.5880 0.5880 0.5569 0.5569 0.5260 0.4887 0.0437 0.3803 0.3803 0.2170
0.2170 0.0046 0.0144 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12499.25986957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.12719972
PAW double counting = 12639.00940265 -12078.45930408
entropy T*S EENTRO = -0.00732425
eigenvalues EBANDS = -252046.16257808
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251459.18527275 eV
energy without entropy = -251459.17794850 energy(sigma->0) = -251459.18283133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.2356657E+06 (-0.4043617E+06)
number of electron 135.9999685 magnetization 0.0647336
augmentation part -6.3374560 magnetization -7.0002616
Broyden mixing:
rms(total) = 0.11329E+02 rms(broyden)= 0.11220E+02
rms(prec ) = 0.11268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0371
7.1760 3.3644 3.3644 2.2124 1.4319 1.4319 0.9750 0.9750 0.7347 0.7347
0.5879 0.5879 0.5566 0.5566 0.5274 0.4885 0.3803 0.3803 0.0437 0.2170
0.2170 0.0046 0.0144 0.0014 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.31618940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.88161042
PAW double counting = 12637.65740739 -12112.34850114
entropy T*S EENTRO = -0.00777258
eigenvalues EBANDS = -16349.44823484
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15793.52330069 eV
energy without entropy = -15793.51552811 energy(sigma->0) = -15793.52070983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1564735E+05 (-0.3724879E+03)
number of electron 135.9999990 magnetization 0.3822341
augmentation part -6.6799025 magnetization -1.8557350
Broyden mixing:
rms(total) = 0.12903E+01 rms(broyden)= 0.12597E+01
rms(prec ) = 0.12805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9990
7.1746 3.3801 3.3801 2.1654 1.4427 1.4427 0.9768 0.9768 0.7367 0.7367
0.5880 0.5880 0.5574 0.5574 0.5168 0.4906 0.3803 0.3803 0.0437 0.2170
0.2170 0.0046 0.0014 0.0017 0.0017 0.0003 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.00640809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.62659501
PAW double counting = 12740.82792948 -12182.55379422
entropy T*S EENTRO = -0.00663472
eigenvalues EBANDS = -730.63434606
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.17824834 eV
energy without entropy = -146.17161362 energy(sigma->0) = -146.17603676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.2534430E+02 (-0.2082578E+02)
number of electron 135.9999991 magnetization 0.0457339
augmentation part -6.8774604 magnetization -0.0456979
Broyden mixing:
rms(total) = 0.23536E+00 rms(broyden)= 0.22893E+00
rms(prec ) = 0.23933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
7.1778 3.4032 3.4032 2.1249 1.4550 1.4550 0.9748 0.9748 0.7348 0.7348
0.5874 0.5874 0.5551 0.5551 0.5241 0.4891 0.3804 0.3804 0.2170 0.2170
0.0437 0.0355 0.0355 0.0144 0.0014 0.0046 0.0003 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12494.81147742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.16350812
PAW double counting = 13283.28046559 -12724.93387974
entropy T*S EENTRO = 0.00986739
eigenvalues EBANDS = -760.72561825
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.52255026 eV
energy without entropy = -171.53241765 energy(sigma->0) = -171.52583939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.9327699E+04 (-0.8684895E+04)
number of electron 136.0001640 magnetization 0.0309591
augmentation part -6.7754934 magnetization -12.2708713
Broyden mixing:
rms(total) = 0.68102E+01 rms(broyden)= 0.66035E+01
rms(prec ) = 0.69001E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9360
7.1758 3.3991 3.3991 2.1552 1.4564 1.4564 0.9797 0.9797 0.7305 0.7305
0.5877 0.5877 0.5561 0.5561 0.5217 0.4895 0.3803 0.3803 0.2170 0.2170
0.0437 0.0468 0.0468 0.0279 0.0144 0.0046 0.0014 0.0034 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12493.38124770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.22316757
PAW double counting = 13289.84436375 -12731.45174129
entropy T*S EENTRO = -0.00171885
eigenvalues EBANDS = -10089.82956888
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9499.22148026 eV
energy without entropy = -9499.21976140 energy(sigma->0) = -9499.22090731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.9352867E+04 (-0.5330097E+03)
number of electron 136.0000486 magnetization 0.9380139
augmentation part -6.7769617 magnetization -5.1679674
Broyden mixing:
rms(total) = 0.16464E+01 rms(broyden)= 0.97230E+00
rms(prec ) = 0.98804E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
7.1895 3.4074 3.4074 2.1243 1.4524 1.4524 0.9841 0.9841 0.7298 0.7298
0.5877 0.5877 0.5551 0.5551 0.5334 0.4877 0.3803 0.3803 0.2170 0.2170
0.0437 0.0567 0.0576 0.0576 0.0144 0.0046 0.0034 0.0003 0.0027 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12493.97951756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.88437637
PAW double counting = 13290.61840352 -12732.21732967
entropy T*S EENTRO = -0.01624571
eigenvalues EBANDS = -741.69721230
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.35467782 eV
energy without entropy = -146.33843210 energy(sigma->0) = -146.34926258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2387683E+02 (-0.1272880E+02)
number of electron 136.0000016 magnetization 0.5564350
augmentation part -6.8938801 magnetization 0.4282111
Broyden mixing:
rms(total) = 0.33073E+00 rms(broyden)= 0.19616E+00
rms(prec ) = 0.21010E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8904
7.1965 3.4043 3.4043 2.1328 1.4529 1.4529 0.9950 0.9950 0.7286 0.7286
0.5891 0.5891 0.5554 0.5554 0.5303 0.4876 0.3803 0.3803 0.2055 0.2170
0.2170 0.0437 0.1238 0.1238 0.0870 0.0144 0.0046 0.0034 0.0003 0.0014
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12496.38392863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60416711
PAW double counting = 13294.87128437 -12736.47554856
entropy T*S EENTRO = 0.00580734
eigenvalues EBANDS = -758.46655798
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.23151029 eV
energy without entropy = -170.23731763 energy(sigma->0) = -170.23344607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.2663643E+01 (-0.2251757E+01)
number of electron 135.9999969 magnetization 0.7461792
augmentation part -6.9211328 magnetization 0.7055944
Broyden mixing:
rms(total) = 0.19672E+00 rms(broyden)= 0.18815E+00
rms(prec ) = 0.19852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8767
7.1654 3.4145 3.4145 2.0992 1.4601 1.4601 0.9924 0.9924 0.7307 0.7307
0.5896 0.5896 0.5567 0.5567 0.5299 0.4875 0.2937 0.2937 0.3802 0.3802
0.2170 0.2170 0.0437 0.1547 0.1547 0.1235 0.0144 0.0046 0.0034 0.0003
0.0020 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.85422331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.26204018
PAW double counting = 13262.87469505 -12704.47245663
entropy T*S EENTRO = 0.02658265
eigenvalues EBANDS = -764.02931119
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.89515332 eV
energy without entropy = -172.92173597 energy(sigma->0) = -172.90401420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.5187187E+00 (-0.1226880E+00)
number of electron 135.9999989 magnetization 0.7248397
augmentation part -6.9232615 magnetization 0.6851192
Broyden mixing:
rms(total) = 0.19645E+00 rms(broyden)= 0.19604E+00
rms(prec ) = 0.20689E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
7.0502 3.4675 3.4675 2.2369 1.4251 1.4251 1.0150 1.0150 0.6800 0.6800
0.7131 0.7131 0.6021 0.6021 0.5613 0.5613 0.5260 0.4837 0.3810 0.3810
0.2976 0.2976 0.0437 0.2170 0.2170 0.1653 0.1653 0.0144 0.0046 0.0034
0.0003 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12491.95314937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32595842
PAW double counting = 13230.49792150 -12672.20410509
entropy T*S EENTRO = 0.02671886
eigenvalues EBANDS = -764.23946241
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.37643464 eV
energy without entropy = -172.40315350 energy(sigma->0) = -172.38534092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1736069E+01 (-0.1778735E+00)
number of electron 135.9999989 magnetization 0.6996123
augmentation part -6.9218620 magnetization 0.6643798
Broyden mixing:
rms(total) = 0.19145E+00 rms(broyden)= 0.19138E+00
rms(prec ) = 0.20379E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8927
6.8423 4.1806 2.8640 2.2899 1.4925 1.4925 0.9167 0.9167 1.0059 1.0059
0.7025 0.7025 0.5952 0.5952 0.5764 0.5489 0.5489 0.4883 0.3826 0.3826
0.3785 0.3785 0.0437 0.1752 0.1752 0.2170 0.2170 0.2108 0.0144 0.0046
0.0034 0.0003 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12491.34271364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.34146630
PAW double counting = 13167.62619681 -12609.25265625
entropy T*S EENTRO = 0.02661463
eigenvalues EBANDS = -766.65007919
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11250365 eV
energy without entropy = -174.13911828 energy(sigma->0) = -174.12137519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.2898028E-01 (-0.4002617E-02)
number of electron 135.9999991 magnetization 0.6204585
augmentation part -6.9206292 magnetization 0.5880885
Broyden mixing:
rms(total) = 0.18127E+00 rms(broyden)= 0.18127E+00
rms(prec ) = 0.19408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9052
6.5552 4.5954 2.6909 1.9344 1.9344 1.2237 1.2237 1.4369 1.0049 1.0049
0.7336 0.7336 0.5196 0.5196 0.5779 0.5779 0.5584 0.5584 0.5154 0.4639
0.3958 0.3958 0.3370 0.3370 0.0437 0.2170 0.2170 0.1752 0.1752 0.0144
0.0046 0.0034 0.0003 0.0020 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12491.68559739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.32624649
PAW double counting = 13124.15088726 -12565.77051402
entropy T*S EENTRO = 0.02661255
eigenvalues EBANDS = -766.30026556
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.08352337 eV
energy without entropy = -174.11013592 energy(sigma->0) = -174.09239422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.9601443E+01 (-0.6512556E+01)
number of electron 135.9999999 magnetization 0.6182878
augmentation part -6.9010611 magnetization 0.5655369
Broyden mixing:
rms(total) = 0.97356E+00 rms(broyden)= 0.97186E+00
rms(prec ) = 0.98623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
6.5718 4.5824 2.6745 1.9506 1.9506 1.1937 1.1937 1.4141 1.0166 1.0166
0.7441 0.7441 0.5041 0.5041 0.5836 0.5836 0.5883 0.5281 0.5281 0.4653
0.3916 0.3916 0.3242 0.3242 0.0437 0.2170 0.2170 0.1752 0.1752 0.0159
0.0144 0.0046 0.0034 0.0003 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.47612741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.30305687
PAW double counting = 13062.64534105 -12504.64007042
entropy T*S EENTRO = 0.02674353
eigenvalues EBANDS = -774.75939688
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.68496671 eV
energy without entropy = -183.71171024 energy(sigma->0) = -183.69388122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.1106287E+02 (-0.3807279E+01)
number of electron 135.9999938 magnetization 0.6235110
augmentation part -6.9219676 magnetization 0.5914663
Broyden mixing:
rms(total) = 0.28839E+00 rms(broyden)= 0.28563E+00
rms(prec ) = 0.29088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
6.5745 4.5767 2.6746 1.9521 1.9521 1.1945 1.1945 1.4135 1.0175 1.0175
0.7448 0.7448 0.5058 0.5058 0.5831 0.5831 0.5864 0.5285 0.5285 0.4631
0.3925 0.3925 0.3265 0.3265 0.0437 0.2170 0.2170 0.1752 0.1752 0.0144
0.0073 0.0073 0.0046 0.0034 0.0003 0.0014 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.51443311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.24999407
PAW double counting = 13066.69342705 -12508.58650971
entropy T*S EENTRO = 0.02661267
eigenvalues EBANDS = -763.81280245
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.62209933 eV
energy without entropy = -172.64871200 energy(sigma->0) = -172.63097022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.9915535E+04 (-0.7854153E+04)
number of electron 135.4152146 magnetization 0.6172762
augmentation part -6.6912164 magnetization -10.5730711
Broyden mixing:
rms(total) = 0.13520E+02 rms(broyden)= 0.13410E+02
rms(prec ) = 0.13675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
6.5689 4.5877 2.6763 1.9579 1.9579 1.1940 1.1940 1.4022 1.0179 1.0179
0.7458 0.7458 0.5057 0.5057 0.5833 0.5833 0.5891 0.5278 0.5278 0.4631
0.3924 0.3924 0.3262 0.3262 0.0437 0.2170 0.2170 0.1752 0.1752 0.0144
0.0075 0.0075 0.0046 0.0034 0.0020 0.0014 0.0006 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.52139734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.29710579
PAW double counting = 13053.33919409 -12495.14346591
entropy T*S EENTRO = 0.01191316
eigenvalues EBANDS = -10679.36757257
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10088.15683406 eV
energy without entropy = -10088.16874723 energy(sigma->0) = -10088.16080512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.9094330E+04 (-0.1018292E+04)
number of electron 141.7992754 magnetization 0.4082351
augmentation part -7.0931001 magnetization 1.9935541
Broyden mixing:
rms(total) = 0.28104E+01 rms(broyden)= 0.24514E+01
rms(prec ) = 0.24923E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8117
6.5694 4.5880 2.6727 1.9567 1.9567 1.1933 1.1933 1.4084 1.0178 1.0178
0.7454 0.7454 0.5053 0.5053 0.5833 0.5833 0.5877 0.5282 0.5282 0.4634
0.3923 0.3923 0.3260 0.3260 0.0437 0.2170 0.2170 0.1752 0.1752 0.0144
0.0063 0.0063 0.0046 0.0034 0.0020 0.0014 0.0011 0.0011 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.86325665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.03517160
PAW double counting = 13058.03918283 -12499.79304844
entropy T*S EENTRO = -0.00541873
eigenvalues EBANDS = -1589.99062791
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.82674022 eV
energy without entropy = -993.82132149 energy(sigma->0) = -993.82493398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2285545E+03 (-0.4255850E+02)
number of electron 143.5520438 magnetization 0.3463737
augmentation part -7.4749849 magnetization 9.0708236
Broyden mixing:
rms(total) = 0.22776E+01 rms(broyden)= 0.22605E+01
rms(prec ) = 0.23786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
6.5649 4.5921 2.6244 1.9641 1.7754 1.6073 1.1919 1.1919 1.0102 1.0102
0.7424 0.7424 0.5049 0.5049 0.5832 0.5832 0.5835 0.5293 0.5293 0.4639
0.3921 0.3921 0.3259 0.3259 0.0437 0.2170 0.2170 0.1752 0.1752 0.0150
0.0150 0.0144 0.0097 0.0097 0.0046 0.0034 0.0014 0.0020 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.73238848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.52811891
PAW double counting = 13171.70035390 -12613.32792285
entropy T*S EENTRO = 0.00834046
eigenvalues EBANDS = -1358.21408700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -765.27222260 eV
energy without entropy = -765.28056305 energy(sigma->0) = -765.27500275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.2497016E+04 ( 0.2995378E+01)
number of electron 138.1897296 magnetization 0.3154757
augmentation part -7.2926005 magnetization 6.5834450
Broyden mixing:
rms(total) = 0.23394E+01 rms(broyden)= 0.23348E+01
rms(prec ) = 0.23517E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7729
6.5646 4.5718 2.6498 2.0841 1.6443 1.6443 1.1938 1.1938 1.0057 1.0057
0.7403 0.7403 0.5067 0.5067 0.5829 0.5829 0.5936 0.5259 0.5259 0.4629
0.3925 0.3925 0.3271 0.3271 0.2170 0.2170 0.0437 0.1752 0.1752 0.0187
0.0155 0.0155 0.0144 0.0109 0.0080 0.0046 0.0034 0.0020 0.0014 0.0007
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12502.05923000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.06408161
PAW double counting = 13201.42650831 -12643.05606484
entropy T*S EENTRO = -0.01434014
eigenvalues EBANDS = -3856.34236513
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3262.28797310 eV
energy without entropy = -3262.27363297 energy(sigma->0) = -3262.28319306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.2829713E+04 (-0.3181726E+02)
number of electron 135.7715370 magnetization 0.3162117
augmentation part -7.3416288 magnetization 3.3453461
Broyden mixing:
rms(total) = 0.20742E+01 rms(broyden)= 0.20733E+01
rms(prec ) = 0.21000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7545
6.5646 4.5716 2.6500 2.0838 1.6443 1.6443 1.1938 1.1938 1.0056 1.0056
0.7403 0.7403 0.5067 0.5067 0.5829 0.5829 0.5937 0.5258 0.5258 0.4629
0.3925 0.3925 0.3271 0.3271 0.2170 0.2170 0.0437 0.1752 0.1752 0.0188
0.0155 0.0155 0.0144 0.0080 0.0108 0.0046 0.0034 0.0020 0.0014 0.0007
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12498.99126113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.99014005
PAW double counting = 13204.80478201 -12646.52339132
entropy T*S EENTRO = -0.02099538
eigenvalues EBANDS = -6680.10163736
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6092.00104294 eV
energy without entropy = -6091.98004756 energy(sigma->0) = -6091.99404448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.4552366E+04 (-0.6357567E+02)
number of electron 138.7729678 magnetization 0.2774548
augmentation part -7.8160403 magnetization 5.7562720
Broyden mixing:
rms(total) = 0.15484E+01 rms(broyden)= 0.15464E+01
rms(prec ) = 0.16429E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7383
6.5600 4.5785 2.6222 2.1699 1.6278 1.6278 1.1925 1.1925 1.0023 1.0023
0.7389 0.7389 0.5828 0.5828 0.5065 0.5065 0.5907 0.5266 0.5266 0.4631
0.3925 0.3925 0.3273 0.3273 0.2170 0.2170 0.1752 0.1752 0.0437 0.0299
0.0169 0.0169 0.0148 0.0148 0.0144 0.0134 0.0074 0.0046 0.0034 0.0020
0.0014 0.0007 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12496.65221212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.53159455
PAW double counting = 13181.60446717 -12624.30530333
entropy T*S EENTRO = -0.02405629
eigenvalues EBANDS = -2125.54818078
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1539.63527962 eV
energy without entropy = -1539.61122333 energy(sigma->0) = -1539.62726086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5885913E+04 (-0.2771287E+04)
number of electron 137.0352488 magnetization 0.2935720
augmentation part -7.6544477 magnetization 3.4265846
Broyden mixing:
rms(total) = 0.19204E+01 rms(broyden)= 0.19198E+01
rms(prec ) = 0.19418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7224
6.5595 4.5684 2.6430 2.1623 1.6206 1.6206 1.1936 1.1936 1.0013 1.0013
0.7379 0.7379 0.5830 0.5830 0.5074 0.5074 0.6071 0.5225 0.5225 0.4613
0.3929 0.3929 0.3279 0.3279 0.2170 0.2170 0.1752 0.1752 0.0437 0.0382
0.0214 0.0214 0.0171 0.0171 0.0150 0.0150 0.0144 0.0073 0.0046 0.0034
0.0020 0.0014 0.0003 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12498.09552140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.08874211
PAW double counting = 13190.15244860 -12631.84224676
entropy T*S EENTRO = -0.02034396
eigenvalues EBANDS = -8015.47517449
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7425.54797983 eV
energy without entropy = -7425.52763587 energy(sigma->0) = -7425.54119851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) :-0.6708028E+04 (-0.6281044E+02)
number of electron 135.7349904 magnetization 0.4085772
augmentation part -7.8262633 magnetization 2.5190897
Broyden mixing:
rms(total) = 0.84384E+01 rms(broyden)= 0.84383E+01
rms(prec ) = 0.84486E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6617
7.2108 2.6709 2.6709 1.5000 1.5000 1.5931 1.0698 0.5846 0.5846 0.8175
0.8175 0.6289 0.6289 0.6835 0.6116 0.5116 0.5116 0.3948 0.3948 0.2928
0.2228 0.1686 0.1686 0.0537 0.0335 0.0335 0.0201 0.0201 0.0121 0.0121
0.0147 0.0114 0.0057 0.0045 0.0027 0.0014 0.0005 0.0012 0.0012 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12497.13997135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.76477844
PAW double counting = 13181.80103096 -12623.58389769
entropy T*S EENTRO = -0.01190675
eigenvalues EBANDS = -14721.69803389
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14133.57595687 eV
energy without entropy = -14133.56405012 energy(sigma->0) = -14133.57198796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.2915606E+04 (-0.3176781E+02)
number of electron 134.9909516 magnetization 0.3996967
augmentation part -7.7197916 magnetization 0.5300702
Broyden mixing:
rms(total) = 0.11904E+02 rms(broyden)= 0.11904E+02
rms(prec ) = 0.11911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
7.2119 2.6696 2.6696 1.4907 1.4907 1.6077 1.0682 0.8214 0.8214 0.5857
0.5857 0.6287 0.6287 0.6684 0.6161 0.5114 0.5114 0.3953 0.3953 0.2913
0.2226 0.1692 0.1692 0.0538 0.0335 0.0335 0.0207 0.0207 0.0123 0.0123
0.0147 0.0116 0.0059 0.0043 0.0031 0.0031 0.0015 0.0021 0.0004 0.0004
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.68979351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.48236498
PAW double counting = 13008.20798536 -12450.08515430
entropy T*S EENTRO = 0.00196569
eigenvalues EBANDS = -17631.95652064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17049.18228209 eV
energy without entropy = -17049.18424778 energy(sigma->0) = -17049.18293732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1528165E+05 (-0.8705788E+02)
number of electron 139.4753673 magnetization 0.3838516
augmentation part -8.7246395 magnetization 5.7176899
Broyden mixing:
rms(total) = 0.50747E+01 rms(broyden)= 0.50733E+01
rms(prec ) = 0.51589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
7.1996 2.6706 2.6706 1.4852 1.4852 1.6086 1.0622 0.8199 0.8199 0.5778
0.5778 0.6294 0.6294 0.6717 0.6164 0.5121 0.5121 0.3965 0.3965 0.2772
0.2235 0.1745 0.1745 0.0537 0.0348 0.0348 0.0226 0.0226 0.0126 0.0126
0.0147 0.0109 0.0109 0.0047 0.0056 0.0026 0.0026 0.0013 0.0013 0.0011
0.0000 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.84329964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.42495484
PAW double counting = 13023.82352938 -12466.18265593
entropy T*S EENTRO = 0.00670488
eigenvalues EBANDS = -2348.73694714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1767.53602300 eV
energy without entropy = -1767.54272788 energy(sigma->0) = -1767.53825796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.5625113E+06 (-0.3630436E+06)
number of electron 143.2747962 magnetization 0.4063619
augmentation part -7.6367733 magnetization 2.4500041
Broyden mixing:
rms(total) = 0.13002E+03 rms(broyden)= 0.12995E+03
rms(prec ) = 0.13017E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6148
7.2072 2.6961 2.6961 1.4664 1.4664 1.6022 1.0888 0.8274 0.8274 0.5640
0.5640 0.6272 0.6272 0.6579 0.6223 0.5108 0.5108 0.3947 0.3947 0.2779
0.2236 0.1675 0.1675 0.0553 0.0309 0.0309 0.0231 0.0231 0.0129 0.0129
0.0147 0.0111 0.0111 0.0057 0.0053 0.0024 0.0024 0.0020 0.0020 0.0013
0.0006 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12500.68087050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.92854669
PAW double counting = 13033.46066545 -12473.99007679
entropy T*S EENTRO = 0.01532530
eigenvalues EBANDS = -564868.49553854
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -564278.79744149 eV
energy without entropy = -564278.81276679 energy(sigma->0) = -564278.80254992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.5560064E+06 (-0.7562130E+04)
number of electron 148.6476403 magnetization 0.3753720
augmentation part -8.6505770 magnetization 5.6943574
Broyden mixing:
rms(total) = 0.16532E+02 rms(broyden)= 0.16218E+02
rms(prec ) = 0.16253E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6006
7.2031 2.7038 2.7038 1.4535 1.4535 1.6032 1.1017 0.8269 0.8269 0.5601
0.5601 0.6256 0.6256 0.6582 0.6225 0.5098 0.5098 0.3940 0.3940 0.2777
0.2236 0.1675 0.1675 0.0550 0.0318 0.0318 0.0245 0.0245 0.0129 0.0129
0.0147 0.0113 0.0113 0.0062 0.0056 0.0026 0.0026 0.0016 0.0016 0.0020
0.0015 0.0003 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12505.29555255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -234.16922984
PAW double counting = 13039.25685226 -12481.64797079
entropy T*S EENTRO = -0.00558281
eigenvalues EBANDS = -8874.38606777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8272.42595121 eV
energy without entropy = -8272.42036840 energy(sigma->0) = -8272.42409027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.9377896E+09 (-0.1108554E+09)
number of electron 140.9494058 magnetization 0.2703574
augmentation part -6.4337079 magnetization 9.6886572
Broyden mixing:
rms(total) = 0.82816E+02 rms(broyden)= 0.82787E+02
rms(prec ) = 0.83102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
5.7157 2.4570 1.9160 1.5969 1.1628 1.1628 0.8477 0.8477 0.7006 0.7006
0.4810 0.4810 0.5732 0.5732 0.4461 0.4461 0.2812 0.2212 0.1784 0.1453
0.0354 0.0233 0.0233 0.0164 0.0164 0.0158 0.0158 0.0117 0.0117 0.0079
0.0079 0.0076 0.0019 0.0028 0.0017 0.0017 0.0015 0.0008 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12473.83616762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.18465404
PAW double counting = 12877.11820865 -12320.17667414
entropy T*S EENTRO = -0.01056658
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.9377913E+09 (-0.2142123E+04)
number of electron 146.0087694 magnetization 0.5034018
augmentation part -7.2969470 magnetization -1.5782456
Broyden mixing:
rms(total) = 0.15753E+02 rms(broyden)= 0.15593E+02
rms(prec ) = 0.15622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5179
5.7121 2.5128 1.8824 1.6100 1.1746 1.1746 0.8478 0.8478 0.6995 0.6995
0.4805 0.4805 0.5737 0.5737 0.4465 0.4465 0.2812 0.2209 0.1802 0.1388
0.0358 0.0242 0.0242 0.0217 0.0217 0.0161 0.0161 0.0165 0.0165 0.0150
0.0121 0.0121 0.0064 0.0023 0.0023 0.0028 0.0020 0.0008 0.0008 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12491.76837542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.41925126
PAW double counting = 12666.02340882 -12106.92433717
entropy T*S EENTRO = -0.00558827
eigenvalues EBANDS = -7217.48551343
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6605.75805643 eV
energy without entropy = -6605.75246816 energy(sigma->0) = -6605.75619367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.1194206E+04 (-0.9719308E+03)
number of electron 144.9297742 magnetization 0.5107391
augmentation part -7.5907414 magnetization 11.2978783
Broyden mixing:
rms(total) = 0.16961E+02 rms(broyden)= 0.16955E+02
rms(prec ) = 0.16975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5076
5.7177 2.5218 1.8801 1.6123 1.1775 1.1775 0.8471 0.8471 0.6994 0.6994
0.4816 0.4816 0.5734 0.5734 0.4464 0.4464 0.2806 0.2209 0.1797 0.1382
0.0399 0.0273 0.0320 0.0320 0.0304 0.0304 0.0299 0.0130 0.0158 0.0158
0.0138 0.0138 0.0071 0.0057 0.0028 0.0024 0.0014 0.0014 0.0010 0.0010
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12473.79517900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.80973992
PAW double counting = 12441.88398813 -11884.67063921
entropy T*S EENTRO = -0.01511299
eigenvalues EBANDS = -8426.37872440
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7799.96380710 eV
energy without entropy = -7799.94869411 energy(sigma->0) = -7799.95876944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) : 0.4643494E+04 (-0.5907626E+03)
number of electron 140.9111045 magnetization 0.0597838
augmentation part -7.7055115 magnetization 11.5834952
Broyden mixing:
rms(total) = 0.11561E+02 rms(broyden)= 0.11561E+02
rms(prec ) = 0.11574E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4966
5.7177 2.5511 1.8717 1.6219 1.1731 1.1731 0.8471 0.8471 0.6986 0.6986
0.4820 0.4820 0.5731 0.5731 0.4464 0.4464 0.2806 0.2213 0.1783 0.1414
0.0389 0.0389 0.0376 0.0297 0.0301 0.0301 0.0235 0.0158 0.0158 0.0138
0.0138 0.0127 0.0106 0.0036 0.0036 0.0034 0.0034 0.0027 0.0006 0.0009
0.0009 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12474.05624658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.86499405
PAW double counting = 12444.57285309 -11886.97945124
entropy T*S EENTRO = -0.01832113
eigenvalues EBANDS = -3779.94552184
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3156.47008146 eV
energy without entropy = -3156.45176033 energy(sigma->0) = -3156.46397442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.9267505E+05 (-0.2793788E+05)
number of electron 138.2010623 magnetization 0.0144495
augmentation part -7.3870369 magnetization 10.8861840
Broyden mixing:
rms(total) = 0.18979E+02 rms(broyden)= 0.18978E+02
rms(prec ) = 0.19012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4866
5.7193 2.5531 1.8952 1.6039 1.1786 1.1786 0.8482 0.8482 0.6992 0.6992
0.4817 0.4817 0.5741 0.5741 0.4463 0.4463 0.2815 0.2209 0.1797 0.1416
0.0400 0.0400 0.0314 0.0385 0.0288 0.0288 0.0306 0.0159 0.0159 0.0159
0.0159 0.0122 0.0134 0.0134 0.0054 0.0028 0.0018 0.0017 0.0017 0.0011
0.0011 0.0011 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12467.33168195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.83206194
PAW double counting = 12566.53316958 -12008.89647191
entropy T*S EENTRO = 0.00668503
eigenvalues EBANDS = -96454.82031780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95831.51907869 eV
energy without entropy = -95831.52576372 energy(sigma->0) = -95831.52130703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.9186408E+05 (-0.1791120E+03)
number of electron 137.4350882 magnetization 1.9309397
augmentation part -7.9101672 magnetization 7.5477845
Broyden mixing:
rms(total) = 0.61956E+01 rms(broyden)= 0.61952E+01
rms(prec ) = 0.62078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3222
3.3130 1.3126 1.1959 1.1959 0.9330 0.6072 0.6072 0.6348 0.6348 0.4466
0.4372 0.4372 0.2383 0.2383 0.1910 0.0499 0.0499 0.0504 0.0504 0.0407
0.0407 0.0369 0.0232 0.0232 0.0185 0.0148 0.0148 0.0126 0.0100 0.0100
0.0074 0.0045 0.0032 0.0014 0.0008 0.0008 0.0001 0.0006 0.0006 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12470.18666733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.26022556
PAW double counting = 12606.31023517 -12047.38410383
entropy T*S EENTRO = -0.02164156
eigenvalues EBANDS = -4584.71707884
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3967.43788167 eV
energy without entropy = -3967.41624011 energy(sigma->0) = -3967.43066781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.6550404E+05 (-0.3121292E+04)
number of electron 135.3282962 magnetization 1.8696523
augmentation part -7.5966230 magnetization 6.5093250
Broyden mixing:
rms(total) = 0.42861E+02 rms(broyden)= 0.42861E+02
rms(prec ) = 0.42867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
3.3310 1.3120 1.1958 1.1958 0.9336 0.6073 0.6073 0.6349 0.6349 0.4369
0.4369 0.4467 0.2383 0.2383 0.1910 0.0552 0.0552 0.0466 0.0466 0.0491
0.0491 0.0356 0.0343 0.0207 0.0207 0.0158 0.0158 0.0149 0.0136 0.0136
0.0125 0.0049 0.0034 0.0028 0.0028 0.0026 0.0010 0.0002 0.0002 0.0006
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12513.29555509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.64433321
PAW double counting = 12380.28156426 -11818.74701990
entropy T*S EENTRO = -0.01547668
eigenvalues EBANDS = -70047.87468422
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69471.47390455 eV
energy without entropy = -69471.45842787 energy(sigma->0) = -69471.46874566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.3797850E+06 (-0.7985302E+03)
number of electron 136.4040915 magnetization 1.8107122
augmentation part -7.4910914 magnetization 5.0193209
Broyden mixing:
rms(total) = 0.31988E+02 rms(broyden)= 0.31987E+02
rms(prec ) = 0.31998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3106
3.3275 1.3119 1.1930 1.1930 0.9327 0.6065 0.6065 0.6348 0.6348 0.4452
0.4376 0.4376 0.2384 0.2384 0.1910 0.0744 0.0744 0.0577 0.0577 0.0514
0.0514 0.0416 0.0368 0.0279 0.0279 0.0194 0.0157 0.0157 0.0129 0.0137
0.0137 0.0079 0.0047 0.0031 0.0028 0.0028 0.0009 0.0009 0.0011 0.0003
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12512.27593107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.50290631
PAW double counting = 12408.99895515 -11843.81705455
entropy T*S EENTRO = -0.02001304
eigenvalues EBANDS = -449834.67714796
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449256.47249748 eV
energy without entropy = -449256.45248444 energy(sigma->0) = -449256.46582647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.1442998E+07 (-0.2665593E+06)
number of electron 139.4555942 magnetization 1.8078771
augmentation part -7.9570444 magnetization 10.2753746
Broyden mixing:
rms(total) = 0.25953E+02 rms(broyden)= 0.25953E+02
rms(prec ) = 0.26007E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3044
3.3251 1.3141 1.2005 1.2005 0.9318 0.6407 0.6407 0.6007 0.6007 0.4449
0.4377 0.4377 0.2388 0.2388 0.1907 0.0826 0.0826 0.0650 0.0650 0.0581
0.0380 0.0308 0.0308 0.0269 0.0269 0.0237 0.0161 0.0161 0.0178 0.0128
0.0110 0.0110 0.0086 0.0052 0.0052 0.0037 0.0023 0.0023 0.0010 0.0001
0.0002 0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12511.46685924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04823545
PAW double counting = 12419.35676254 -11851.48429632
entropy T*S EENTRO = -0.01793141
eigenvalues EBANDS = -1892838.09994821
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1892254.93890779 eV
energy without entropy = -1892254.92097639 energy(sigma->0) = -1892254.93293066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) : 0.1837690E+07 (-0.7423873E+04)
number of electron 138.0599075 magnetization 1.8152420
augmentation part -8.4305598 magnetization 8.1428921
Broyden mixing:
rms(total) = 0.32191E+02 rms(broyden)= 0.32190E+02
rms(prec ) = 0.32246E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2986
3.3250 1.3124 1.2147 1.2147 0.9309 0.6428 0.6428 0.5990 0.5990 0.4454
0.4370 0.4370 0.2389 0.2389 0.1906 0.0914 0.0914 0.0660 0.0660 0.0626
0.0389 0.0352 0.0280 0.0280 0.0200 0.0200 0.0169 0.0169 0.0179 0.0130
0.0127 0.0127 0.0081 0.0056 0.0056 0.0024 0.0024 0.0036 0.0009 0.0013
0.0011 0.0006 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12512.92914118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.67567026
PAW double counting = 12404.35862519 -11837.89447873
entropy T*S EENTRO = -0.01478567
eigenvalues EBANDS = -55149.15571239
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54564.48956274 eV
energy without entropy = -54564.47477708 energy(sigma->0) = -54564.48463419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.2530209E+06 (-0.2187354E+06)
number of electron 134.1677102 magnetization 1.5256928
augmentation part -7.4172130 magnetization 1.9070137
Broyden mixing:
rms(total) = 0.40084E+02 rms(broyden)= 0.40083E+02
rms(prec ) = 0.40167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2154
1.8993 1.2368 1.2368 0.7292 0.7292 0.4990 0.4990 0.5024 0.2545 0.2545
0.0990 0.0990 0.0945 0.0615 0.0615 0.0654 0.0349 0.0323 0.0323 0.0297
0.0297 0.0180 0.0145 0.0145 0.0147 0.0147 0.0119 0.0121 0.0084 0.0084
0.0032 0.0029 0.0029 0.0028 0.0028 0.0011 0.0007 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12515.54149650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.85974923
PAW double counting = 12376.29010734 -11816.91958074
entropy T*S EENTRO = -0.00322523
eigenvalues EBANDS = -308158.14816802
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -307585.36051210 eV
energy without entropy = -307585.35728687 energy(sigma->0) = -307585.35943702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) :-0.3499528E+11 (-0.2535225E+11)
number of electron 137.1129337 magnetization 1.4623044
augmentation part -6.7034439 magnetization 44.7378530
Broyden mixing:
rms(total) = 0.21895E+03 rms(broyden)= 0.21894E+03
rms(prec ) = 0.21914E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2140
1.9856 1.2355 1.2355 0.7295 0.7295 0.4984 0.4984 0.5026 0.2555 0.2555
0.1221 0.1168 0.1168 0.0966 0.0718 0.0457 0.0318 0.0301 0.0301 0.0269
0.0269 0.0157 0.0153 0.0153 0.0127 0.0127 0.0103 0.0115 0.0082 0.0082
0.0062 0.0062 0.0032 0.0027 0.0027 0.0011 0.0008 0.0002 0.0002 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12516.98801539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.69455601
PAW double counting = 12386.87011399 -11827.11842228
entropy T*S EENTRO = -0.00552752
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.3499559E+11 (-0.1381738E+04)
number of electron 147.2807905 magnetization 2.8713778
augmentation part -7.0684971 magnetization -4.1071380
Broyden mixing:
rms(total) = 0.21059E+02 rms(broyden)= 0.21017E+02
rms(prec ) = 0.21283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2112
2.0475 1.2266 1.2266 0.7345 0.7345 0.4937 0.4937 0.5085 0.2586 0.2586
0.1312 0.1167 0.1167 0.0974 0.0718 0.0435 0.0313 0.0313 0.0301 0.0301
0.0289 0.0163 0.0163 0.0153 0.0153 0.0155 0.0119 0.0119 0.0086 0.0086
0.0086 0.0086 0.0065 0.0051 0.0028 0.0028 0.0011 0.0010 0.0004 0.0004
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12508.07280286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.52675626
PAW double counting = 12413.48109112 -11839.71313044
entropy T*S EENTRO = -0.01131799
eigenvalues EBANDS = -1945.37579753
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1349.39711367 eV
energy without entropy = -1349.38579569 energy(sigma->0) = -1349.39334101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1158350E+06 (-0.6320572E+03)
number of electron 142.1928146 magnetization 1.8700630
augmentation part -7.4065298 magnetization 10.5301582
Broyden mixing:
rms(total) = 0.10295E+02 rms(broyden)= 0.10250E+02
rms(prec ) = 0.10281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2094
2.0594 1.2297 1.2297 0.7369 0.7369 0.4913 0.4913 0.5127 0.2636 0.2636
0.1172 0.1172 0.1029 0.1029 0.0955 0.0705 0.0465 0.0465 0.0420 0.0284
0.0284 0.0267 0.0267 0.0166 0.0166 0.0153 0.0122 0.0122 0.0122 0.0092
0.0092 0.0076 0.0076 0.0063 0.0031 0.0031 0.0030 0.0030 0.0011 0.0006
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12502.34896185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -233.95399632
PAW double counting = 13342.77212217 -12782.16499584
entropy T*S EENTRO = 0.01269820
eigenvalues EBANDS = -117792.54281295
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117184.40434630 eV
energy without entropy = -117184.41704450 energy(sigma->0) = -117184.40857903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.2951937E+06 (-0.1629190E+06)
number of electron 137.4010264 magnetization 1.7988201
augmentation part -7.0688894 magnetization 11.8471825
Broyden mixing:
rms(total) = 0.21134E+02 rms(broyden)= 0.21133E+02
rms(prec ) = 0.21165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2084
2.0592 1.2249 1.2249 0.7376 0.7376 0.4910 0.4910 0.5124 0.2601 0.2601
0.1456 0.1456 0.1234 0.1234 0.0919 0.0727 0.0670 0.0670 0.0393 0.0393
0.0313 0.0313 0.0241 0.0231 0.0231 0.0121 0.0121 0.0120 0.0120 0.0151
0.0103 0.0103 0.0096 0.0096 0.0053 0.0058 0.0029 0.0029 0.0011 0.0009
0.0001 0.0001 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12501.67339662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.22416326
PAW double counting = 13990.04238162 -13429.79963456
entropy T*S EENTRO = 0.00990403
eigenvalues EBANDS = -412972.29481582
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412378.11812432 eV
energy without entropy = -412378.12802834 energy(sigma->0) = -412378.12142566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.2126579E+06 (-0.2681367E+06)
number of electron 136.5082011 magnetization 1.5463896
augmentation part -7.1183306 magnetization 10.5756915
Broyden mixing:
rms(total) = 0.37914E+02 rms(broyden)= 0.37914E+02
rms(prec ) = 0.37939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1003
0.7652 0.7652 0.4082 0.4082 0.3182 0.2086 0.1490 0.1142 0.1142 0.0902
0.0902 0.0843 0.0812 0.0514 0.0514 0.0461 0.0398 0.0398 0.0364 0.0155
0.0138 0.0138 0.0153 0.0106 0.0106 0.0132 0.0112 0.0083 0.0083 0.0056
0.0047 0.0047 0.0056 0.0035 0.0022 0.0003 0.0002 0.0001 0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12492.31766496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.69120489
PAW double counting = 13988.32968157 -13427.81705409
entropy T*S EENTRO = 0.00737350
eigenvalues EBANDS = -625633.39593828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -625036.06320687 eV
energy without entropy = -625036.07058036 energy(sigma->0) = -625036.06566470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3521591E+05 (-0.1461740E+06)
number of electron 136.8645657 magnetization 1.5332200
augmentation part -7.2086409 magnetization 4.4598147
Broyden mixing:
rms(total) = 0.28460E+02 rms(broyden)= 0.28460E+02
rms(prec ) = 0.28476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0989
0.7669 0.7669 0.4081 0.4081 0.3188 0.2056 0.1516 0.1133 0.1133 0.0964
0.0867 0.0867 0.0856 0.0530 0.0530 0.0484 0.0484 0.0458 0.0282 0.0238
0.0143 0.0143 0.0144 0.0118 0.0118 0.0126 0.0126 0.0115 0.0115 0.0072
0.0048 0.0037 0.0037 0.0028 0.0024 0.0024 0.0005 0.0011 0.0000 0.0003
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12477.18206311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.31500012
PAW double counting = 13650.31558296 -13090.11273328
entropy T*S EENTRO = -0.01366326
eigenvalues EBANDS = -590431.66308264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -589820.14935917 eV
energy without entropy = -589820.13569590 energy(sigma->0) = -589820.14480475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) : 0.2030708E+06 (-0.1310719E+06)
number of electron 137.3197601 magnetization 1.5265647
augmentation part -7.2716522 magnetization 7.5662576
Broyden mixing:
rms(total) = 0.38031E+02 rms(broyden)= 0.38031E+02
rms(prec ) = 0.38053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0975
0.7671 0.7671 0.4081 0.4081 0.3182 0.2151 0.1510 0.1094 0.1095 0.1095
0.0928 0.0783 0.0783 0.0510 0.0510 0.0466 0.0423 0.0423 0.0358 0.0358
0.0308 0.0149 0.0149 0.0134 0.0124 0.0124 0.0122 0.0122 0.0117 0.0117
0.0066 0.0056 0.0056 0.0043 0.0031 0.0031 0.0016 0.0004 0.0001 0.0001
0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12477.12594875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.98510901
PAW double counting = 13601.58978309 -13041.34987720
entropy T*S EENTRO = -0.02183561
eigenvalues EBANDS = -387361.32781900
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386749.39920620 eV
energy without entropy = -386749.37737059 energy(sigma->0) = -386749.39192766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.1389755E+06 (-0.9697998E+05)
number of electron 137.4487871 magnetization 1.4321699
augmentation part -7.2515534 magnetization 6.5830628
Broyden mixing:
rms(total) = 0.41384E+02 rms(broyden)= 0.41384E+02
rms(prec ) = 0.41402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0957
0.7678 0.7678 0.4033 0.4033 0.3279 0.2183 0.1324 0.1555 0.1067 0.1067
0.0893 0.0788 0.0788 0.0480 0.0480 0.0470 0.0365 0.0365 0.0322 0.0322
0.0308 0.0184 0.0184 0.0158 0.0158 0.0120 0.0120 0.0115 0.0115 0.0101
0.0066 0.0066 0.0063 0.0062 0.0062 0.0036 0.0028 0.0028 0.0010 0.0004
0.0002 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12476.53803624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.63117973
PAW double counting = 13589.09185462 -13029.15271039
entropy T*S EENTRO = -0.02045604
eigenvalues EBANDS = -526337.47169203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -525724.90061952 eV
energy without entropy = -525724.88016348 energy(sigma->0) = -525724.89380084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2312
total energy-change (2. order) :-0.7326474E+06 (-0.1662961E+06)
number of electron 138.0292341 magnetization 1.5245851
augmentation part -7.1827211 magnetization 8.4994367
Broyden mixing:
rms(total) = 0.40200E+02 rms(broyden)= 0.40200E+02
rms(prec ) = 0.40225E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0946
0.7674 0.7674 0.4033 0.4033 0.3279 0.2178 0.1377 0.1555 0.1072 0.1072
0.0895 0.0813 0.0813 0.0489 0.0489 0.0464 0.0458 0.0458 0.0351 0.0294
0.0294 0.0221 0.0195 0.0195 0.0153 0.0153 0.0140 0.0096 0.0096 0.0099
0.0090 0.0082 0.0082 0.0054 0.0042 0.0042 0.0042 0.0017 0.0017 0.0013
0.0013 0.0000 0.0002 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12478.43517274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.76056403
PAW double counting = 13736.18030150 -13176.08425823
entropy T*S EENTRO = -0.01646122
eigenvalues EBANDS = -1258983.01367275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1258372.30822718 eV
energy without entropy = -1258372.29176596 energy(sigma->0) = -1258372.30274011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.3705725E+06 (-0.2253981E+06)
number of electron 138.4072984 magnetization 0.9047892
augmentation part -7.2867589 magnetization 8.7666696
Broyden mixing:
rms(total) = 0.48913E+02 rms(broyden)= 0.48913E+02
rms(prec ) = 0.48935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0769
0.5875 0.5875 0.3173 0.1899 0.1899 0.1944 0.1310 0.1310 0.0842 0.0806
0.0806 0.0492 0.0492 0.0381 0.0381 0.0335 0.0335 0.0331 0.0331 0.0205
0.0205 0.0191 0.0191 0.0122 0.0122 0.0126 0.0108 0.0108 0.0109 0.0084
0.0084 0.0077 0.0068 0.0032 0.0032 0.0023 0.0023 0.0011 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12478.15458219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.08848643
PAW double counting = 13731.65487892 -13171.70366021
entropy T*S EENTRO = -0.02349320
eigenvalues EBANDS = -888411.31761891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -887799.81136172 eV
energy without entropy = -887799.78786853 energy(sigma->0) = -887799.80353066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2376
total energy-change (2. order) :-0.9745098E+06 (-0.2086493E+06)
number of electron 137.6366342 magnetization 1.0316343
augmentation part -7.3576971 magnetization 21.4582281
Broyden mixing:
rms(total) = 0.43833E+02 rms(broyden)= 0.43833E+02
rms(prec ) = 0.43908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0760
0.5875 0.5875 0.3183 0.2005 0.2005 0.1998 0.1344 0.1344 0.1133 0.0678
0.0678 0.0472 0.0472 0.0372 0.0372 0.0337 0.0337 0.0386 0.0345 0.0177
0.0177 0.0158 0.0158 0.0157 0.0157 0.0126 0.0102 0.0102 0.0098 0.0098
0.0109 0.0071 0.0071 0.0074 0.0036 0.0018 0.0018 0.0019 0.0001 0.0012
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12472.58800619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.92764839
PAW double counting = 13531.50058536 -12971.19331454
entropy T*S EENTRO = -0.01460642
eigenvalues EBANDS = -1862927.19285902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1862309.59424892 eV
energy without entropy = -1862309.57964250 energy(sigma->0) = -1862309.58938011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1449230E+07 (-0.9210620E+05)
number of electron 136.1299612 magnetization 0.9284463
augmentation part -7.2810395 magnetization 3.7973512
Broyden mixing:
rms(total) = 0.49067E+02 rms(broyden)= 0.49066E+02
rms(prec ) = 0.49091E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0744
0.5857 0.5857 0.3143 0.1999 0.1999 0.2002 0.1319 0.1319 0.1231 0.0662
0.0662 0.0476 0.0476 0.0376 0.0376 0.0335 0.0335 0.0385 0.0344 0.0169
0.0169 0.0162 0.0162 0.0160 0.0160 0.0118 0.0118 0.0128 0.0104 0.0104
0.0105 0.0105 0.0095 0.0071 0.0043 0.0043 0.0016 0.0016 0.0011 0.0011
0.0000 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12474.34719261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.38445193
PAW double counting = 13554.75098058 -12993.81368921
entropy T*S EENTRO = -0.02309872
eigenvalues EBANDS = -413695.54504203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413079.54089362 eV
energy without entropy = -413079.51779491 energy(sigma->0) = -413079.53319405
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.5618510E+06 (-0.3513481E+06)
number of electron 137.7380041 magnetization 0.9622625
augmentation part -7.2425233 magnetization 10.0728471
Broyden mixing:
rms(total) = 0.62200E+02 rms(broyden)= 0.62200E+02
rms(prec ) = 0.62228E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0736
0.5818 0.5818 0.3169 0.2039 0.2039 0.1992 0.1360 0.1360 0.1189 0.0725
0.0657 0.0452 0.0452 0.0371 0.0371 0.0385 0.0345 0.0331 0.0331 0.0187
0.0187 0.0175 0.0175 0.0167 0.0167 0.0177 0.0148 0.0148 0.0128 0.0121
0.0106 0.0106 0.0067 0.0105 0.0049 0.0049 0.0061 0.0061 0.0017 0.0017
0.0011 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12469.71331292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.05006793
PAW double counting = 13379.30876588 -12818.76946691
entropy T*S EENTRO = 0.01047751
eigenvalues EBANDS = -975549.15732970
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -974930.54933379 eV
energy without entropy = -974930.55981131 energy(sigma->0) = -974930.55282630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.7224593E+07 (-0.1421300E+06)
number of electron 138.7791895 magnetization 0.9482469
augmentation part -7.1161342 magnetization 11.7157423
Broyden mixing:
rms(total) = 0.51590E+02 rms(broyden)= 0.51589E+02
rms(prec ) = 0.51620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0727
0.5819 0.5819 0.3192 0.2065 0.2065 0.2011 0.1322 0.1322 0.1177 0.0863
0.0605 0.0443 0.0443 0.0421 0.0421 0.0370 0.0370 0.0324 0.0324 0.0230
0.0230 0.0204 0.0204 0.0178 0.0178 0.0144 0.0144 0.0130 0.0118 0.0108
0.0108 0.0095 0.0095 0.0119 0.0076 0.0094 0.0072 0.0027 0.0027 0.0011
0.0011 0.0011 0.0001 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12467.79733729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.38126307
PAW double counting = 13376.96112942 -12816.32724424
entropy T*S EENTRO = 0.02506011
eigenvalues EBANDS = -8200146.12673082
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8199523.82478561 eV
energy without entropy = -8199523.84984572 energy(sigma->0) = -8199523.83313898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.6118495E+07 (-0.8675373E+06)
number of electron 138.3490893 magnetization 1.4865510
augmentation part -7.3259200 magnetization 11.9567117
Broyden mixing:
rms(total) = 0.81880E+02 rms(broyden)= 0.81880E+02
rms(prec ) = 0.81901E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0355
0.1469 0.1469 0.1409 0.1409 0.0992 0.0992 0.0749 0.0523 0.0418 0.0418
0.0422 0.0352 0.0291 0.0291 0.0285 0.0285 0.0234 0.0234 0.0171 0.0171
0.0189 0.0152 0.0143 0.0109 0.0109 0.0135 0.0114 0.0114 0.0112 0.0089
0.0062 0.0062 0.0072 0.0057 0.0028 0.0028 0.0012 0.0003 0.0001 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12466.34103057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.06533343
PAW double counting = 13378.96840265 -12818.43043919
entropy T*S EENTRO = 0.01676074
eigenvalues EBANDS = -2081654.19060700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2081029.22064651 eV
energy without entropy = -2081029.23740726 energy(sigma->0) = -2081029.22623343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1101005E+07 (-0.6284054E+06)
number of electron 139.5902755 magnetization 1.4882917
augmentation part -7.4009487 magnetization 13.1572436
Broyden mixing:
rms(total) = 0.60176E+02 rms(broyden)= 0.60176E+02
rms(prec ) = 0.60199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0368
0.1620 0.1620 0.1432 0.1432 0.0994 0.0994 0.0748 0.0632 0.0489 0.0489
0.0422 0.0363 0.0243 0.0243 0.0257 0.0257 0.0265 0.0265 0.0243 0.0243
0.0183 0.0183 0.0173 0.0173 0.0131 0.0131 0.0102 0.0102 0.0092 0.0110
0.0084 0.0084 0.0067 0.0067 0.0054 0.0034 0.0025 0.0025 0.0000 0.0002
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12472.02117079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.62762257
PAW double counting = 14075.74289591 -13515.13094330
entropy T*S EENTRO = 0.01612570
eigenvalues EBANDS = -980642.94729353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -980024.14640830 eV
energy without entropy = -980024.16253400 energy(sigma->0) = -980024.15178353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2544
total energy-change (2. order) :-0.1157356E+07 (-0.1156730E+07)
number of electron 138.0089095 magnetization 1.4854877
augmentation part -7.0701760 magnetization 24.1476402
Broyden mixing:
rms(total) = 0.90439E+02 rms(broyden)= 0.90438E+02
rms(prec ) = 0.90493E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0357
0.1618 0.1618 0.1418 0.1418 0.1001 0.1001 0.0752 0.0610 0.0449 0.0449
0.0423 0.0345 0.0282 0.0282 0.0257 0.0257 0.0264 0.0264 0.0235 0.0235
0.0162 0.0162 0.0159 0.0159 0.0146 0.0140 0.0123 0.0107 0.0107 0.0089
0.0083 0.0083 0.0068 0.0068 0.0053 0.0042 0.0026 0.0026 0.0011 0.0000
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12472.09854519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.89505449
PAW double counting = 14077.48046092 -13516.87084374
entropy T*S EENTRO = -0.00658135
eigenvalues EBANDS = -2138000.77184056
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2137380.34080412 eV
energy without entropy = -2137380.33422277 energy(sigma->0) = -2137380.33861034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.2683128E+06 (-0.2013513E+07)
number of electron 138.7045315 magnetization 1.4374642
augmentation part -7.0380952 magnetization 17.6919876
Broyden mixing:
rms(total) = 0.90323E+02 rms(broyden)= 0.90323E+02
rms(prec ) = 0.90361E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0349
0.1574 0.1574 0.1426 0.1426 0.1025 0.1025 0.0750 0.0587 0.0447 0.0447
0.0423 0.0348 0.0316 0.0316 0.0264 0.0264 0.0245 0.0245 0.0244 0.0244
0.0160 0.0160 0.0154 0.0154 0.0132 0.0101 0.0101 0.0106 0.0106 0.0076
0.0105 0.0080 0.0080 0.0078 0.0059 0.0059 0.0025 0.0025 0.0024 0.0024
0.0011 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12471.86287449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.97979620
PAW double counting = 14212.94733634 -13652.32413422
entropy T*S EENTRO = 0.00168372
eigenvalues EBANDS = -2406311.75551205
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2405693.15169661 eV
energy without entropy = -2405693.15338033 energy(sigma->0) = -2405693.15225785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.2004568E+07 (-0.2956547E+07)
number of electron 137.6311973 magnetization 1.5034463
augmentation part -6.9057171 magnetization 21.9972037
Broyden mixing:
rms(total) = 0.91494E+02 rms(broyden)= 0.91494E+02
rms(prec ) = 0.91547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0349
0.1586 0.1586 0.1430 0.1430 0.1030 0.1030 0.0754 0.0564 0.0480 0.0480
0.0419 0.0368 0.0292 0.0292 0.0260 0.0260 0.0258 0.0258 0.0243 0.0243
0.0185 0.0185 0.0166 0.0155 0.0155 0.0138 0.0117 0.0117 0.0102 0.0096
0.0096 0.0090 0.0090 0.0064 0.0078 0.0065 0.0065 0.0031 0.0031 0.0019
0.0019 0.0010 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12470.88812903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.02552358
PAW double counting = 14203.09312705 -13642.42692453
entropy T*S EENTRO = -0.01872633
eigenvalues EBANDS = -4410882.05334661
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4410261.49792274 eV
energy without entropy = -4410261.47919641 energy(sigma->0) = -4410261.49168063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2240
total energy-change (2. order) : 0.3175083E+07 (-0.7124038E+06)
number of electron 138.2265472 magnetization 1.7376738
augmentation part -6.7994394 magnetization 21.0549692
Broyden mixing:
rms(total) = 0.88403E+02 rms(broyden)= 0.88403E+02
rms(prec ) = 0.88469E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0357
0.1780 0.1780 0.1523 0.1523 0.0791 0.0791 0.0730 0.0409 0.0397 0.0299
0.0299 0.0286 0.0286 0.0268 0.0268 0.0206 0.0206 0.0186 0.0186 0.0191
0.0191 0.0191 0.0154 0.0154 0.0151 0.0151 0.0140 0.0108 0.0108 0.0102
0.0117 0.0055 0.0055 0.0062 0.0029 0.0029 0.0026 0.0026 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12463.96386596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.31701334
PAW double counting = 14212.09363900 -13651.40649394
entropy T*S EENTRO = -0.01737834
eigenvalues EBANDS = -1235804.24443334
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1235178.03394563 eV
energy without entropy = -1235178.01656729 energy(sigma->0) = -1235178.02815285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.4886262E+06 (-0.4213853E+06)
number of electron 138.0615341 magnetization 1.7492487
augmentation part -6.9340191 magnetization 20.0643710
Broyden mixing:
rms(total) = 0.82724E+02 rms(broyden)= 0.82723E+02
rms(prec ) = 0.82791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0350
0.1815 0.1815 0.1495 0.1495 0.0742 0.0742 0.0730 0.0431 0.0388 0.0330
0.0330 0.0285 0.0285 0.0283 0.0283 0.0218 0.0224 0.0224 0.0205 0.0205
0.0178 0.0178 0.0161 0.0161 0.0134 0.0134 0.0114 0.0114 0.0134 0.0106
0.0085 0.0085 0.0050 0.0050 0.0045 0.0030 0.0030 0.0018 0.0006 0.0001
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12463.13794012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.33673503
PAW double counting = 14470.40362187 -13910.45554448
entropy T*S EENTRO = -0.02009958
eigenvalues EBANDS = -747180.11277127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -746551.83786833 eV
energy without entropy = -746551.81776875 energy(sigma->0) = -746551.83116847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2384
total energy-change (2. order) :-0.9620978E+06 (-0.1504694E+07)
number of electron 138.0538069 magnetization 1.7797708
augmentation part -7.0446119 magnetization 24.1908811
Broyden mixing:
rms(total) = 0.10879E+03 rms(broyden)= 0.10879E+03
rms(prec ) = 0.10884E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0345
0.1830 0.1830 0.1490 0.1490 0.0725 0.0725 0.0735 0.0445 0.0391 0.0300
0.0300 0.0310 0.0310 0.0310 0.0310 0.0215 0.0213 0.0213 0.0213 0.0213
0.0163 0.0163 0.0142 0.0142 0.0154 0.0154 0.0107 0.0113 0.0113 0.0088
0.0088 0.0126 0.0059 0.0059 0.0094 0.0065 0.0022 0.0022 0.0025 0.0025
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12462.47219927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.40519342
PAW double counting = 14466.37839056 -13906.43954672
entropy T*S EENTRO = -0.00857219
eigenvalues EBANDS = -1709278.50364909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1708649.62916984 eV
energy without entropy = -1708649.62059765 energy(sigma->0) = -1708649.62631244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.9131043E+06 (-0.1073502E+07)
number of electron 137.7454540 magnetization 1.7756386
augmentation part -6.8463988 magnetization 17.2987055
Broyden mixing:
rms(total) = 0.88015E+02 rms(broyden)= 0.88015E+02
rms(prec ) = 0.88066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0336
0.1789 0.1789 0.1463 0.1463 0.0711 0.0711 0.0676 0.0510 0.0386 0.0293
0.0293 0.0322 0.0322 0.0304 0.0304 0.0194 0.0194 0.0207 0.0207 0.0194
0.0194 0.0176 0.0176 0.0141 0.0140 0.0140 0.0126 0.0126 0.0114 0.0114
0.0107 0.0102 0.0102 0.0088 0.0058 0.0058 0.0050 0.0029 0.0029 0.0030
0.0023 0.0011 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12462.50380236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.53502139
PAW double counting = 14450.65356912 -13890.71549103
entropy T*S EENTRO = -0.00343394
eigenvalues EBANDS = -2622382.60696828
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2621753.88954759 eV
energy without entropy = -2621753.88611366 energy(sigma->0) = -2621753.88840295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1096071E+07 (-0.3318718E+07)
number of electron 138.2799066 magnetization 1.7525385
augmentation part -6.9502901 magnetization 21.1875686
Broyden mixing:
rms(total) = 0.96530E+02 rms(broyden)= 0.96530E+02
rms(prec ) = 0.96586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0332
0.1836 0.1836 0.1451 0.1390 0.0759 0.0759 0.0571 0.0571 0.0382 0.0328
0.0328 0.0294 0.0294 0.0282 0.0282 0.0207 0.0207 0.0208 0.0208 0.0212
0.0212 0.0200 0.0200 0.0152 0.0152 0.0132 0.0122 0.0122 0.0118 0.0118
0.0106 0.0088 0.0088 0.0086 0.0064 0.0052 0.0052 0.0034 0.0034 0.0027
0.0027 0.0011 0.0001 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12462.72921119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.70438593
PAW double counting = 14448.10705535 -13888.17878008
entropy T*S EENTRO = -0.02325501
eigenvalues EBANDS = -3718452.75733584
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3717824.46431241 eV
energy without entropy = -3717824.44105740 energy(sigma->0) = -3717824.45656074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.2987334E+07 (-0.3254762E+07)
number of electron 137.6478615 magnetization 1.2786191
augmentation part -6.7587488 magnetization 27.2999258
Broyden mixing:
rms(total) = 0.10237E+03 rms(broyden)= 0.10237E+03
rms(prec ) = 0.10245E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0309
0.2301 0.0948 0.0948 0.0917 0.0917 0.0546 0.0546 0.0357 0.0357 0.0305
0.0305 0.0328 0.0239 0.0231 0.0231 0.0237 0.0237 0.0233 0.0233 0.0211
0.0211 0.0125 0.0125 0.0170 0.0136 0.0136 0.0114 0.0114 0.0115 0.0115
0.0068 0.0066 0.0053 0.0053 0.0030 0.0030 0.0024 0.0024 0.0001 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12463.46961411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.48460908
PAW double counting = 14453.05701947 -13893.17380226
entropy T*S EENTRO = -0.00376087
eigenvalues EBANDS = -6705786.41768539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6705158.67085197 eV
energy without entropy = -6705158.66709109 energy(sigma->0) = -6705158.66959834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1609460E+07 (-0.2183115E+07)
number of electron 137.8577259 magnetization 1.3113246
augmentation part -6.7754986 magnetization 31.8370681
Broyden mixing:
rms(total) = 0.12347E+03 rms(broyden)= 0.12347E+03
rms(prec ) = 0.12356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0296
0.2269 0.0895 0.0895 0.0788 0.0788 0.0548 0.0459 0.0382 0.0382 0.0356
0.0356 0.0331 0.0260 0.0260 0.0229 0.0229 0.0208 0.0219 0.0219 0.0206
0.0206 0.0170 0.0160 0.0160 0.0119 0.0119 0.0122 0.0122 0.0085 0.0085
0.0103 0.0103 0.0065 0.0066 0.0052 0.0052 0.0026 0.0017 0.0009 0.0009
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12531.03643609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.77431367
PAW double counting = 14988.36449720 -14428.67510502
entropy T*S EENTRO = 0.01233606
eigenvalues EBANDS = -5096259.62541702
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5095698.91283826 eV
energy without entropy = -5095698.92517432 energy(sigma->0) = -5095698.91695028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1478547E+07 (-0.3269154E+07)
number of electron 138.5071665 magnetization 1.3117740
augmentation part -6.7560117 magnetization 28.6571405
Broyden mixing:
rms(total) = 0.13075E+03 rms(broyden)= 0.13075E+03
rms(prec ) = 0.13083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0297
0.2338 0.0904 0.0765 0.0765 0.0640 0.0640 0.0518 0.0405 0.0405 0.0348
0.0348 0.0291 0.0291 0.0319 0.0264 0.0264 0.0221 0.0232 0.0232 0.0232
0.0232 0.0188 0.0188 0.0168 0.0129 0.0129 0.0117 0.0117 0.0108 0.0108
0.0107 0.0068 0.0084 0.0065 0.0052 0.0052 0.0029 0.0029 0.0027 0.0022
0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12531.56398804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.47032624
PAW double counting = 14979.71313798 -14420.02379944
entropy T*S EENTRO = 0.00150881
eigenvalues EBANDS = -3617712.34160421
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3617151.86347086 eV
energy without entropy = -3617151.86497967 energy(sigma->0) = -3617151.86397379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) : 0.2420579E+07 (-0.7577341E+06)
number of electron 137.7494138 magnetization 1.3101896
augmentation part -6.8041494 magnetization 17.4268050
Broyden mixing:
rms(total) = 0.12895E+03 rms(broyden)= 0.12895E+03
rms(prec ) = 0.12901E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0300
0.2340 0.0862 0.0862 0.0742 0.0671 0.0671 0.0568 0.0394 0.0394 0.0384
0.0384 0.0362 0.0288 0.0288 0.0275 0.0275 0.0254 0.0254 0.0224 0.0224
0.0213 0.0213 0.0198 0.0188 0.0128 0.0128 0.0114 0.0114 0.0116 0.0116
0.0070 0.0103 0.0103 0.0054 0.0054 0.0066 0.0066 0.0061 0.0028 0.0014
0.0014 0.0009 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12514.74462543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.33542379
PAW double counting = 14779.35847970 -14219.64812162
entropy T*S EENTRO = 0.00273873
eigenvalues EBANDS = -1197150.70895563
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1196573.25430775 eV
energy without entropy = -1196573.25704648 energy(sigma->0) = -1196573.25522066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.1878978E+07 (-0.2194893E+07)
number of electron 137.9422636 magnetization 1.2484318
augmentation part -6.7628361 magnetization 19.3850246
Broyden mixing:
rms(total) = 0.12438E+03 rms(broyden)= 0.12438E+03
rms(prec ) = 0.12443E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0290
0.2359 0.0887 0.0887 0.0630 0.0556 0.0556 0.0539 0.0420 0.0420 0.0389
0.0389 0.0358 0.0358 0.0358 0.0256 0.0256 0.0234 0.0234 0.0225 0.0225
0.0213 0.0213 0.0181 0.0184 0.0131 0.0131 0.0128 0.0128 0.0124 0.0124
0.0069 0.0072 0.0072 0.0098 0.0092 0.0058 0.0058 0.0065 0.0040 0.0023
0.0012 0.0012 0.0010 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12514.79189696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.19396932
PAW double counting = 14779.88484393 -14220.17520351
entropy T*S EENTRO = -0.01436944
eigenvalues EBANDS = -3076127.46826438
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3075550.93725938 eV
energy without entropy = -3075550.92288994 energy(sigma->0) = -3075550.93246957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.2802941E+06 (-0.4695254E+06)
number of electron 136.9577994 magnetization 1.0478292
augmentation part -7.2571076 magnetization 26.4317625
Broyden mixing:
rms(total) = 0.17536E+03 rms(broyden)= 0.17536E+03
rms(prec ) = 0.17543E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0296
0.2720 0.0809 0.0809 0.0660 0.0660 0.0647 0.0647 0.0285 0.0285 0.0281
0.0281 0.0294 0.0294 0.0233 0.0276 0.0276 0.0214 0.0214 0.0155 0.0155
0.0160 0.0160 0.0121 0.0121 0.0143 0.0143 0.0136 0.0136 0.0089 0.0092
0.0092 0.0044 0.0047 0.0047 0.0039 0.0039 0.0016 0.0016 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9003.73381259
-Hartree energ DENC = -12513.35213929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.54097710
PAW double counting = 14770.88459839 -14211.17969897
entropy T*S EENTRO = -0.00475259
eigenvalues EBANDS = -2795835.47545127
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2795256.84682054 eV
energy without entropy = -2795256.84206795 energy(sigma->0) = -2795256.84523634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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