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 2024.09.01 07:39:47
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.932 0.531 0.111- 19 2.31 14 2.39 3 2.43
2 0.850 0.235 0.426- 4 2.34 13 2.38 20 2.43
3 0.138 0.450 0.196- 8 2.31 17 2.35 7 2.38 1 2.43
4 0.095 0.284 0.332- 18 2.29 2 2.34 7 2.35
5 0.818 0.336 0.026- 14 2.34 23 2.34 7 2.35 10 2.38
6 0.955 0.423 0.516- 8 2.33 13 2.37 24 2.39 11 2.41 9 2.64
7 0.082 0.335 0.137- 21 2.34 5 2.35 4 2.35 3 2.38
8 0.201 0.409 0.391- 3 2.31 6 2.33 22 2.39 18 2.60
9 0.827 0.548 0.521- 11 2.36 27 2.37 6 2.64
10 0.772 0.246 0.883- 5 2.38 28 2.39 12 2.39 31 2.45
11 0.056 0.512 0.651- 16 2.35 9 2.36 6 2.41 25 2.41
12 0.013 0.207 0.761- 26 2.34 10 2.39 15 2.53
13 0.903 0.312 0.591- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.866 0.447 0.957- 16 2.33 5 2.34 32 2.35 1 2.39
15 0.137 0.326 0.736- 29 2.34 16 2.39 13 2.40 26 2.50 12 2.53
16 0.097 0.437 0.818- 14 2.33 30 2.35 11 2.35 15 2.39
17 0.423 0.462 0.121- 19 2.30 30 2.33 3 2.35 23 2.49
18 0.364 0.294 0.422- 4 2.29 29 2.33 20 2.35 8 2.60
19 0.689 0.487 0.209- 17 2.30 1 2.31 24 2.34
20 0.642 0.314 0.339- 23 2.34 18 2.35 24 2.41 2 2.43
21 0.325 0.320 0.008- 26 2.34 7 2.34 23 2.37 30 2.38
22 0.438 0.439 0.523- 24 2.37 8 2.39 29 2.45 27 2.48 25 2.48
23 0.561 0.348 0.140- 5 2.34 20 2.34 21 2.37 17 2.49
24 0.692 0.431 0.399- 19 2.34 22 2.37 6 2.39 20 2.41
25 0.316 0.554 0.552- 35 1.75 11 2.41 22 2.48 27 2.54
26 0.274 0.234 0.863- 21 2.34 12 2.34 28 2.41 15 2.50
27 0.598 0.519 0.658- 35 1.68 32 2.35 9 2.37 22 2.48 25 2.54
28 0.539 0.213 0.750- 10 2.39 26 2.41 31 2.52
29 0.399 0.329 0.626- 18 2.33 15 2.34 31 2.38 22 2.45
30 0.368 0.429 0.918- 32 2.32 17 2.33 16 2.35 21 2.38
31 0.675 0.329 0.728- 13 2.32 32 2.38 29 2.38 10 2.45 28 2.52
32 0.634 0.438 0.816- 30 2.32 27 2.35 14 2.35 31 2.38
33 0.670 0.669 0.624- 34 0.73
34 0.657 0.684 0.564- 33 0.73
35 0.446 0.580 0.677- 27 1.68 25 1.75
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.932057910 0.530505900 0.110788320
0.850433170 0.234533030 0.425753480
0.138177990 0.449657590 0.196424380
0.095398290 0.283595120 0.332227010
0.818402980 0.335817560 0.026422460
0.955449770 0.423170230 0.515654540
0.082364710 0.335263890 0.136756180
0.201155000 0.408705240 0.391087250
0.827292250 0.547922050 0.520853150
0.772104610 0.246286880 0.882916440
0.056132500 0.511917510 0.651153570
0.012851370 0.207366110 0.761136280
0.903007700 0.311892250 0.590655410
0.865929770 0.446903580 0.957270500
0.137035200 0.325757980 0.735765760
0.097171820 0.437283260 0.818231000
0.423465610 0.462376440 0.120624000
0.364349560 0.293987350 0.421675180
0.689244460 0.486797120 0.208845140
0.642366880 0.314478300 0.338862290
0.324921320 0.319766400 0.008321630
0.437629180 0.438784420 0.523408090
0.560755740 0.348264970 0.139924700
0.691562630 0.430792870 0.399199940
0.316340830 0.554445550 0.552469860
0.273789560 0.233837940 0.863125330
0.597966280 0.518982090 0.658270270
0.538689910 0.212686860 0.749901310
0.399403710 0.328581780 0.625864880
0.368105540 0.428880380 0.918246150
0.674717480 0.328776370 0.728171440
0.633559660 0.438478640 0.816482080
0.670013620 0.668524400 0.624192600
0.657138530 0.683944810 0.564082500
0.446474720 0.579707280 0.677129020
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 105
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.93205791 0.53050590 0.11078832
0.85043317 0.23453303 0.42575348
0.13817799 0.44965759 0.19642438
0.09539829 0.28359512 0.33222701
0.81840298 0.33581756 0.02642246
0.95544977 0.42317023 0.51565454
0.08236471 0.33526389 0.13675618
0.20115500 0.40870524 0.39108725
0.82729225 0.54792205 0.52085315
0.77210461 0.24628688 0.88291644
0.05613250 0.51191751 0.65115357
0.01285137 0.20736611 0.76113628
0.90300770 0.31189225 0.59065541
0.86592977 0.44690358 0.95727050
0.13703520 0.32575798 0.73576576
0.09717182 0.43728326 0.81823100
0.42346561 0.46237644 0.12062400
0.36434956 0.29398735 0.42167518
0.68924446 0.48679712 0.20884514
0.64236688 0.31447830 0.33886229
0.32492132 0.31976640 0.00832163
0.43762918 0.43878442 0.52340809
0.56075574 0.34826497 0.13992470
0.69156263 0.43079287 0.39919994
0.31634083 0.55444555 0.55246986
0.27378956 0.23383794 0.86312533
0.59796628 0.51898209 0.65827027
0.53868991 0.21268686 0.74990131
0.39940371 0.32858178 0.62586488
0.36810554 0.42888038 0.91824615
0.67471748 0.32877637 0.72817144
0.63355966 0.43847864 0.81648208
0.67001362 0.66852440 0.62419260
0.65713853 0.68394481 0.56408250
0.44647472 0.57970728 0.67712902
position of ions in cartesian coordinates (Angst):
7.14245297 10.43139056 1.20064183
6.51695443 4.61164642 4.61400116
1.05887176 8.84166216 2.12870208
0.73104664 5.57635920 3.60043049
6.27150388 6.60321426 0.28634707
7.32170713 8.32083855 5.58828232
0.63116901 6.59232740 1.48206228
1.54147088 8.03641200 4.23831421
6.33962324 10.77384606 5.64462101
5.91671484 4.84276355 9.56839502
0.43014896 10.06588519 7.05672054
0.09848133 4.07746056 8.24863176
6.91983831 6.13276850 6.40108625
6.63570642 8.78750978 10.37418930
1.05011444 6.40541174 7.97368484
0.74463737 8.59834447 8.86738209
3.24505932 9.09175418 1.30723365
2.79204711 5.78070266 4.56980356
5.28174922 9.57194045 2.26330908
4.92252164 6.18361826 3.67233874
2.48990457 6.28759870 0.09018367
3.35359617 8.62786193 5.67230956
4.29712731 6.84796893 1.51640035
5.29951359 8.47072328 4.32623354
2.42415141 10.90211829 5.98725951
2.09807678 4.59797880 9.35391361
4.58227540 10.20479673 7.13384607
4.12803465 4.18208300 8.12687547
3.06067057 6.46093640 6.78266043
2.82082956 8.43311780 9.95127227
5.17042752 6.46476264 7.89138322
4.85503103 8.62184935 8.84842859
5.13438137 13.14526213 6.76453750
5.03571827 13.44847519 6.11310871
3.42138043 11.39884222 7.33822324
--------------------------------------------------------------------------------------------------------
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 254506. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3174. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1482 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.6004989E+03 (-0.3892479E+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 = 9097.54765417
-Hartree energ DENC = -12377.77072314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93796235
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01179817
eigenvalues EBANDS = -196.78635965
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.49887906 eV
energy without entropy = 600.51067724 energy(sigma->0) = 600.50281179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.6894747E+03 (-0.6558701E+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 = 9097.54765417
-Hartree energ DENC = -12377.77072314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93796235
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00820097
eigenvalues EBANDS = -886.26467262
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.97583671 eV
energy without entropy = -88.96763574 energy(sigma->0) = -88.97310305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7328405E+02 (-0.7150335E+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 = 9097.54765417
-Hartree energ DENC = -12377.77072314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93796235
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02451068
eigenvalues EBANDS = -959.53240973
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.25988353 eV
energy without entropy = -162.23537285 energy(sigma->0) = -162.25171330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.3015834E+01 (-0.2998344E+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 = 9097.54765417
-Hartree energ DENC = -12377.77072314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93796235
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02520585
eigenvalues EBANDS = -962.54754879
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.27571776 eV
energy without entropy = -165.25051191 energy(sigma->0) = -165.26731581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2451
total energy-change (2. order) :-0.1524897E+00 (-0.1523983E+00)
number of electron 136.0000004 magnetization 30.2912019
augmentation part -6.9785464 magnetization 27.0983060
Broyden mixing:
rms(total) = 0.25325E+01 rms(broyden)= 0.25323E+01
rms(prec ) = 0.26616E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12377.77072314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.93796235
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02523467
eigenvalues EBANDS = -962.70000968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.42820746 eV
energy without entropy = -165.40297280 energy(sigma->0) = -165.41979591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2331
total energy-change (2. order) :-0.7951778E+04 (-0.7705785E+04)
number of electron 136.0000027 magnetization 30.1693656
augmentation part -6.9088720 magnetization 24.4767569
Broyden mixing:
rms(total) = 0.95805E+01 rms(broyden)= 0.94114E+01
rms(prec ) = 0.99049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0206
0.0206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12480.08574518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.60454341
PAW double counting = 6206.14729844 -5646.70553644
entropy T*S EENTRO = 0.00892646
eigenvalues EBANDS = -8828.60188500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8117.20604326 eV
energy without entropy = -8117.21496972 energy(sigma->0) = -8117.20901874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1941
total energy-change (2. order) : 0.7998161E+04 (-0.7076893E+03)
number of electron 135.9999998 magnetization 27.2400096
augmentation part -6.9647737 magnetization 20.6780220
Broyden mixing:
rms(total) = 0.25983E+01 rms(broyden)= 0.21582E+01
rms(prec ) = 0.21918E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3023
0.5673 0.0372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12477.18615693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.77043898
PAW double counting = 6379.70680224 -5819.82282653
entropy T*S EENTRO = 0.01512246
eigenvalues EBANDS = -841.62251716
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.04457304 eV
energy without entropy = -119.05969550 energy(sigma->0) = -119.04961386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1872183E+02 (-0.9631808E+01)
number of electron 135.9999998 magnetization 22.5325760
augmentation part -7.0330510 magnetization 19.1345000
Broyden mixing:
rms(total) = 0.14964E+01 rms(broyden)= 0.14678E+01
rms(prec ) = 0.15016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6045
1.3247 0.0363 0.4525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12512.84508447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.44344122
PAW double counting = 9270.90706518 -8710.70236924
entropy T*S EENTRO = -0.01920237
eigenvalues EBANDS = -820.29881487
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.76640512 eV
energy without entropy = -137.74720275 energy(sigma->0) = -137.76000433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2865
total energy-change (2. order) :-0.3871553E+03 (-0.3079904E+03)
number of electron 135.9999979 magnetization 22.5160177
augmentation part -6.8992609 magnetization 18.5534621
Broyden mixing:
rms(total) = 0.77338E+01 rms(broyden)= 0.76313E+01
rms(prec ) = 0.83255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4573
1.3279 0.4498 0.0363 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12562.91838142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.62077878
PAW double counting = 12743.73329153 -12177.30553762
entropy T*S EENTRO = 0.01253388
eigenvalues EBANDS = -1165.45829362
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.92172416 eV
energy without entropy = -524.93425804 energy(sigma->0) = -524.92590212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2091
total energy-change (2. order) : 0.3907739E+03 (-0.6616236E+03)
number of electron 136.0000001 magnetization 18.5338461
augmentation part -6.9426180 magnetization 16.3498823
Broyden mixing:
rms(total) = 0.14018E+01 rms(broyden)= 0.95495E+00
rms(prec ) = 0.97248E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6244
1.8922 0.5920 0.5920 0.0363 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12563.07122170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.06151493
PAW double counting = 12727.10769775 -12169.60998310
entropy T*S EENTRO = -0.03359611
eigenvalues EBANDS = -768.11463929
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134.14781550 eV
energy without entropy = -134.11421940 energy(sigma->0) = -134.13661680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.6306141E+01 (-0.1067550E+02)
number of electron 136.0000002 magnetization 17.6172241
augmentation part -6.9612110 magnetization 15.6255389
Broyden mixing:
rms(total) = 0.90164E+00 rms(broyden)= 0.87660E+00
rms(prec ) = 0.89145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5787
1.9078 0.5967 0.5967 0.0363 0.3250 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12597.80963888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.87995831
PAW double counting = 14436.63878655 -13878.42619646
entropy T*S EENTRO = -0.02991192
eigenvalues EBANDS = -738.58247944
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.45395659 eV
energy without entropy = -140.42404468 energy(sigma->0) = -140.44398595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) :-0.6172467E+01 (-0.3310470E+01)
number of electron 135.9999999 magnetization 15.2610070
augmentation part -6.9718178 magnetization 13.4918484
Broyden mixing:
rms(total) = 0.74575E+00 rms(broyden)= 0.74447E+00
rms(prec ) = 0.76640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
2.0241 0.7177 0.7177 0.5162 0.0363 0.3454 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12601.46278171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.83934811
PAW double counting = 14256.30508601 -13698.31878067
entropy T*S EENTRO = -0.02385699
eigenvalues EBANDS = -739.92218399
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -146.62642358 eV
energy without entropy = -146.60256659 energy(sigma->0) = -146.61847125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.3176772E+01 (-0.2394525E+00)
number of electron 135.9999999 magnetization 9.9129255
augmentation part -6.9605943 magnetization 8.6508211
Broyden mixing:
rms(total) = 0.63251E+00 rms(broyden)= 0.63246E+00
rms(prec ) = 0.65151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7095
1.9721 1.4729 0.0363 0.7509 0.5345 0.5345 0.3650 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12612.31841881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.92771032
PAW double counting = 13834.01184822 -13276.25054118
entropy T*S EENTRO = -0.00735504
eigenvalues EBANDS = -729.94645992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.80319517 eV
energy without entropy = -149.79584014 energy(sigma->0) = -149.80074349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) :-0.6737495E+01 (-0.1970120E+03)
number of electron 136.0000001 magnetization 7.3894863
augmentation part -6.9178267 magnetization 6.8130390
Broyden mixing:
rms(total) = 0.80773E+00 rms(broyden)= 0.80640E+00
rms(prec ) = 0.83533E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7169
1.9510 1.9510 0.7879 0.5340 0.5340 0.3240 0.3240 0.0363 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12631.87215667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.93303259
PAW double counting = 13130.73367029 -12572.16235383
entropy T*S EENTRO = 0.00246378
eigenvalues EBANDS = -713.94472300
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.54069015 eV
energy without entropy = -156.54315393 energy(sigma->0) = -156.54151141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) : 0.1068395E+01 (-0.1551955E+02)
number of electron 135.9999998 magnetization 5.4742471
augmentation part -6.9169617 magnetization 5.2664639
Broyden mixing:
rms(total) = 0.62966E+00 rms(broyden)= 0.62784E+00
rms(prec ) = 0.65514E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8341
3.1058 2.0648 0.8213 0.5782 0.5782 0.5478 0.0363 0.3232 0.2762 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12639.88895269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.04687324
PAW double counting = 12867.09967859 -12309.44981032
entropy T*S EENTRO = -0.00110839
eigenvalues EBANDS = -701.82067081
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.47229500 eV
energy without entropy = -155.47118661 energy(sigma->0) = -155.47192553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.2300093E+02 (-0.1177650E+02)
number of electron 136.0000003 magnetization 4.1612907
augmentation part -6.8609472 magnetization 4.1215954
Broyden mixing:
rms(total) = 0.11874E+01 rms(broyden)= 0.11855E+01
rms(prec ) = 0.12253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
3.8209 2.1031 0.8535 0.5648 0.5648 0.4643 0.3760 0.0363 0.0095 0.1941
0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12641.67890960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.79349458
PAW double counting = 12852.72801541 -12294.73003572
entropy T*S EENTRO = 0.00802465
eigenvalues EBANDS = -721.64226212
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.47322009 eV
energy without entropy = -178.48124474 energy(sigma->0) = -178.47589497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.2091227E+02 (-0.5908672E+02)
number of electron 135.9999998 magnetization 4.1903123
augmentation part -6.8996196 magnetization 4.2586631
Broyden mixing:
rms(total) = 0.81356E+00 rms(broyden)= 0.81153E+00
rms(prec ) = 0.86037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
3.7885 2.0934 0.8512 0.5608 0.5608 0.4184 0.4184 0.0363 0.2557 0.2557
0.0095 0.1074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12645.92750516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.68625137
PAW double counting = 12777.71504837 -12223.08964340
entropy T*S EENTRO = 0.01967614
eigenvalues EBANDS = -692.22771575
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157.56094931 eV
energy without entropy = -157.58062545 energy(sigma->0) = -157.56750802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.7160293E+01 (-0.5886607E+01)
number of electron 135.9999999 magnetization 2.7781981
augmentation part -6.8893977 magnetization 2.8443782
Broyden mixing:
rms(total) = 0.32802E+00 rms(broyden)= 0.32780E+00
rms(prec ) = 0.35482E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
4.6670 2.0578 0.8933 0.8933 0.5363 0.5363 0.0363 0.3232 0.3232 0.3350
0.2239 0.0095 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12645.20608380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.87349985
PAW double counting = 12799.70169952 -12241.86095247
entropy T*S EENTRO = 0.02013868
eigenvalues EBANDS = -703.13798654
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.72124259 eV
energy without entropy = -164.74138127 energy(sigma->0) = -164.72795549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1887
total energy-change (2. order) :-0.4950066E+01 (-0.7046811E+00)
number of electron 135.9999999 magnetization 2.0130791
augmentation part -6.8781915 magnetization 2.0649433
Broyden mixing:
rms(total) = 0.32081E+00 rms(broyden)= 0.32075E+00
rms(prec ) = 0.34853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8809
5.2864 2.0576 1.0136 1.0136 0.5441 0.5441 0.4295 0.4295 0.3742 0.0363
0.2565 0.2565 0.0095 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12641.59943657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.67959829
PAW double counting = 12773.41327160 -12215.38457832
entropy T*S EENTRO = 0.02809327
eigenvalues EBANDS = -710.08450202
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.67130848 eV
energy without entropy = -169.69940175 energy(sigma->0) = -169.68067290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2196
total energy-change (2. order) :-0.5474390E+01 (-0.7277052E+00)
number of electron 136.0000000 magnetization 1.4573363
augmentation part -6.8800909 magnetization 1.4397789
Broyden mixing:
rms(total) = 0.38869E+00 rms(broyden)= 0.38839E+00
rms(prec ) = 0.42405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
5.6274 2.0529 1.5670 1.1209 0.6111 0.6111 0.5321 0.5321 0.3447 0.3447
0.0363 0.2522 0.2522 0.0095 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12633.83909533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.09349525
PAW double counting = 12810.50081447 -12252.18390634
entropy T*S EENTRO = 0.02512835
eigenvalues EBANDS = -722.19058597
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.14569822 eV
energy without entropy = -175.17082657 energy(sigma->0) = -175.15407433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.3024404E+01 (-0.8363545E+00)
number of electron 135.9999999 magnetization 0.8427708
augmentation part -6.8940876 magnetization 0.7983983
Broyden mixing:
rms(total) = 0.25081E+00 rms(broyden)= 0.25053E+00
rms(prec ) = 0.27804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
6.1722 2.0402 2.0402 1.0588 0.6950 0.6950 0.5445 0.5445 0.4966 0.3499
0.3499 0.0363 0.2446 0.2446 0.0095 0.0823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12624.25423788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.21544165
PAW double counting = 12825.22167120 -12266.99251461
entropy T*S EENTRO = 0.02561442
eigenvalues EBANDS = -727.54182715
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.12129382 eV
energy without entropy = -172.14690823 energy(sigma->0) = -172.12983196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.2992654E+04 (-0.2800696E+04)
number of electron 135.9999978 magnetization 0.8358188
augmentation part -6.7442409 magnetization 0.3554300
Broyden mixing:
rms(total) = 0.73480E+01 rms(broyden)= 0.72565E+01
rms(prec ) = 0.75514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
6.1744 2.0379 2.0379 1.0625 0.6959 0.6959 0.5442 0.5442 0.4978 0.3498
0.3498 0.0363 0.2447 0.2447 0.0095 0.0823 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12616.71822626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.92138552
PAW double counting = 12754.56064757 -12196.30073133
entropy T*S EENTRO = 0.00307710
eigenvalues EBANDS = -3727.03398714
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3164.77516371 eV
energy without entropy = -3164.77824081 energy(sigma->0) = -3164.77618941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) : 0.2997098E+04 (-0.3485683E+03)
number of electron 136.0000000 magnetization 0.6053880
augmentation part -6.8171975 magnetization 0.4963897
Broyden mixing:
rms(total) = 0.10389E+01 rms(broyden)= 0.47096E+00
rms(prec ) = 0.48933E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8736
6.2017 2.0513 2.0513 1.0533 0.7143 0.7143 0.5451 0.5451 0.4870 0.3490
0.3490 0.2445 0.2445 0.0363 0.0095 0.0823 0.0442 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12616.92567230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.78706055
PAW double counting = 12750.86851722 -12192.53972828
entropy T*S EENTRO = 0.02846413
eigenvalues EBANDS = -732.95688936
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.67692729 eV
energy without entropy = -167.70539141 energy(sigma->0) = -167.68641533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2679
total energy-change (2. order) :-0.1404510E+02 (-0.4832987E+01)
number of electron 136.0000002 magnetization 0.4988994
augmentation part -6.8734333 magnetization 0.4769892
Broyden mixing:
rms(total) = 0.67218E+00 rms(broyden)= 0.64472E+00
rms(prec ) = 0.68831E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8864
6.3517 2.2210 2.2210 1.0405 0.7769 0.7769 0.4395 0.4395 0.4683 0.4683
0.4178 0.0363 0.2908 0.2908 0.2542 0.2542 0.0095 0.0823 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12614.78101460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.89091750
PAW double counting = 13062.55606868 -12504.22092005
entropy T*S EENTRO = 0.02672909
eigenvalues EBANDS = -746.04741567
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181.72202818 eV
energy without entropy = -181.74875728 energy(sigma->0) = -181.73093788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1959
total energy-change (2. order) : 0.8082998E+01 (-0.1981817E+01)
number of electron 136.0000000 magnetization 0.4178347
augmentation part -6.8913947 magnetization 0.3954569
Broyden mixing:
rms(total) = 0.24885E+00 rms(broyden)= 0.24571E+00
rms(prec ) = 0.27582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9274
6.6134 2.5022 2.5022 1.0699 1.0699 0.6333 0.6333 0.5725 0.5034 0.5034
0.0363 0.4007 0.3303 0.3303 0.2472 0.2472 0.2579 0.0095 0.0823 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12609.12529392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.33937545
PAW double counting = 13065.32325598 -12506.99145160
entropy T*S EENTRO = 0.02669418
eigenvalues EBANDS = -743.16830085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.63902980 eV
energy without entropy = -173.66572399 energy(sigma->0) = -173.64792786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2580
total energy-change (2. order) :-0.3144053E+04 (-0.2906578E+04)
number of electron 135.9999972 magnetization 0.3838995
augmentation part -6.7213655 magnetization -0.0318242
Broyden mixing:
rms(total) = 0.10414E+02 rms(broyden)= 0.10285E+02
rms(prec ) = 0.11038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8835
6.6492 2.4828 2.4828 1.0740 1.0740 0.6232 0.6232 0.5939 0.4977 0.4977
0.0363 0.4089 0.3311 0.3311 0.2474 0.2474 0.2554 0.0095 0.0823 0.0039
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12606.83536676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.45705432
PAW double counting = 13051.97681958 -12493.64944917
entropy T*S EENTRO = -0.02233270
eigenvalues EBANDS = -3889.33968352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3317.69162502 eV
energy without entropy = -3317.66929233 energy(sigma->0) = -3317.68418079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1911
total energy-change (2. order) : 0.3156353E+04 (-0.9120613E+03)
number of electron 136.0000002 magnetization 0.4925677
augmentation part -6.8474035 magnetization 0.5008522
Broyden mixing:
rms(total) = 0.13664E+01 rms(broyden)= 0.40261E+00
rms(prec ) = 0.41787E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
6.6746 2.4610 2.4610 1.0995 1.0995 0.6184 0.6184 0.6124 0.4979 0.4979
0.3962 0.3295 0.3295 0.2473 0.2473 0.2568 0.0363 0.0823 0.0095 0.0316
0.0018 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12608.01853476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.46757698
PAW double counting = 13042.45001465 -12484.12753116
entropy T*S EENTRO = 0.00572569
eigenvalues EBANDS = -735.81577376
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.33823445 eV
energy without entropy = -161.34396014 energy(sigma->0) = -161.34014302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.1040053E+02 (-0.3814428E+01)
number of electron 135.9999999 magnetization 0.4572682
augmentation part -6.9029850 magnetization 0.4392960
Broyden mixing:
rms(total) = 0.33566E+00 rms(broyden)= 0.21604E+00
rms(prec ) = 0.23738E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8431
6.6497 2.5879 2.5879 1.0850 1.0850 0.6208 0.6208 0.5473 0.5473 0.5677
0.3334 0.3334 0.0363 0.3211 0.3211 0.2802 0.2802 0.2429 0.2429 0.0095
0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12603.84169724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.22243712
PAW double counting = 13303.50165230 -12745.28552018
entropy T*S EENTRO = 0.02623448
eigenvalues EBANDS = -746.55244142
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.73876733 eV
energy without entropy = -171.76500180 energy(sigma->0) = -171.74751215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) :-0.1237913E+01 (-0.4650455E+00)
number of electron 135.9999999 magnetization 0.3347432
augmentation part -6.9008366 magnetization 0.3213485
Broyden mixing:
rms(total) = 0.23400E+00 rms(broyden)= 0.22728E+00
rms(prec ) = 0.25115E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
6.7035 2.7249 2.7249 1.1797 1.1797 0.7677 0.7677 0.6536 0.6536 0.5149
0.5149 0.4438 0.4438 0.0363 0.3244 0.3244 0.2509 0.2509 0.2416 0.2416
0.0095 0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12600.66715015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.60260431
PAW double counting = 13279.85589230 -12721.65352997
entropy T*S EENTRO = 0.02596467
eigenvalues EBANDS = -750.57069480
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.97668040 eV
energy without entropy = -173.00264507 energy(sigma->0) = -172.98533529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2100
total energy-change (2. order) :-0.3935855E+01 (-0.5867616E+00)
number of electron 136.0000000 magnetization 0.2153872
augmentation part -6.8992661 magnetization 0.2137214
Broyden mixing:
rms(total) = 0.37122E+00 rms(broyden)= 0.37056E+00
rms(prec ) = 0.39997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
6.8415 2.4552 2.4552 1.7648 1.1054 0.7587 0.7587 0.6953 0.5820 0.5820
0.5162 0.5162 0.4139 0.4139 0.3295 0.3295 0.0363 0.2503 0.2503 0.2346
0.2346 0.0095 0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12600.11430512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.65551405
PAW double counting = 13183.84253974 -12625.56876532
entropy T*S EENTRO = 0.02594845
eigenvalues EBANDS = -755.07788109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.91253553 eV
energy without entropy = -176.93848398 energy(sigma->0) = -176.92118501
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.2643616E+01 (-0.2894330E+00)
number of electron 136.0000000 magnetization 0.2073272
augmentation part -6.8929447 magnetization 0.2124087
Broyden mixing:
rms(total) = 0.53422E+00 rms(broyden)= 0.53391E+00
rms(prec ) = 0.56457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
6.8592 2.4848 2.4848 1.6363 1.2525 0.7038 0.7038 0.6737 0.5957 0.5957
0.5426 0.5426 0.0363 0.3493 0.3493 0.3514 0.3253 0.3253 0.2538 0.2538
0.2405 0.2405 0.0095 0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12600.19475930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.68735147
PAW double counting = 13079.91509299 -12521.62295924
entropy T*S EENTRO = 0.02628574
eigenvalues EBANDS = -757.62790217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.55615159 eV
energy without entropy = -179.58243732 energy(sigma->0) = -179.56491350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) : 0.3602989E+01 (-0.4573048E+00)
number of electron 136.0000000 magnetization 0.1594101
augmentation part -6.8989612 magnetization 0.1590187
Broyden mixing:
rms(total) = 0.31237E+00 rms(broyden)= 0.31211E+00
rms(prec ) = 0.34070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8542
6.9193 2.5076 2.2986 2.2986 1.1584 0.7254 0.7254 0.6736 0.6736 0.6345
0.6345 0.4198 0.4198 0.5005 0.4629 0.0363 0.3267 0.3267 0.2520 0.2520
0.2437 0.2437 0.2284 0.0095 0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12599.83079760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.70505278
PAW double counting = 13056.72328947 -12498.42809901
entropy T*S EENTRO = 0.02623582
eigenvalues EBANDS = -754.37417997
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.95316221 eV
energy without entropy = -175.97939803 energy(sigma->0) = -175.96190748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1914
total energy-change (2. order) : 0.3742704E+01 (-0.1130519E+01)
number of electron 135.9999999 magnetization 0.1422147
augmentation part -6.9053193 magnetization 0.1340737
Broyden mixing:
rms(total) = 0.25972E+00 rms(broyden)= 0.25905E+00
rms(prec ) = 0.27609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
6.9543 2.4079 2.4079 2.3777 1.1222 0.7993 0.7993 0.6528 0.6528 0.5945
0.5945 0.5171 0.5171 0.5134 0.3449 0.3449 0.3281 0.3281 0.0363 0.2505
0.2505 0.2347 0.2347 0.2146 0.0095 0.0823 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12599.07352365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.74539452
PAW double counting = 12989.33828042 -12431.00785420
entropy T*S EENTRO = 0.02635233
eigenvalues EBANDS = -751.38376040
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.21045816 eV
energy without entropy = -172.23681049 energy(sigma->0) = -172.21924227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1755153E+01 (-0.1590270E+00)
number of electron 135.9999999 magnetization 0.0853654
augmentation part -6.9018204 magnetization 0.0793497
Broyden mixing:
rms(total) = 0.21982E+00 rms(broyden)= 0.21982E+00
rms(prec ) = 0.24420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8440
6.9983 2.4799 2.4799 2.3700 1.0675 0.9386 0.9386 0.6766 0.6766 0.6199
0.6199 0.4853 0.4853 0.4529 0.4529 0.3724 0.3724 0.3314 0.3314 0.0363
0.2513 0.2513 0.2385 0.2385 0.2093 0.0823 0.0095 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12598.75054547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.75528706
PAW double counting = 12964.38838298 -12406.07219142
entropy T*S EENTRO = 0.02637942
eigenvalues EBANDS = -753.43779166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.96561135 eV
energy without entropy = -173.99199077 energy(sigma->0) = -173.97440449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.8388467E+03 (-0.7509619E+03)
number of electron 135.9999977 magnetization 0.0994934
augmentation part -6.8131267 magnetization -2.0878939
Broyden mixing:
rms(total) = 0.92290E+01 rms(broyden)= 0.90627E+01
rms(prec ) = 0.98531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8158
6.9987 2.4807 2.4807 2.3653 1.0676 0.9383 0.9383 0.6768 0.6768 0.6200
0.6200 0.4854 0.4854 0.4536 0.4536 0.3718 0.3718 0.3313 0.3313 0.0363
0.2513 0.2513 0.2385 0.2385 0.2093 0.0823 0.0095 0.0070 0.0002 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12597.38709689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.80363061
PAW double counting = 12890.17099939 -12331.77126653
entropy T*S EENTRO = -0.02261499
eigenvalues EBANDS = -1593.63419347
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1012.81236124 eV
energy without entropy = -1012.78974625 energy(sigma->0) = -1012.80482291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2004
total energy-change (2. order) : 0.8480568E+03 (-0.9276738E+03)
number of electron 136.0000000 magnetization 0.2824482
augmentation part -6.8706462 magnetization -0.0413693
Broyden mixing:
rms(total) = 0.14222E+01 rms(broyden)= 0.29809E+00
rms(prec ) = 0.30739E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
6.9877 2.5251 2.5251 2.3382 0.9378 0.9378 1.0192 0.6820 0.6820 0.6404
0.6404 0.4814 0.4814 0.4562 0.4562 0.3796 0.3796 0.3311 0.3311 0.2513
0.2513 0.2385 0.2385 0.2082 0.0363 0.0823 0.0095 0.0191 0.0191 0.0018
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12598.52547501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.35447971
PAW double counting = 12871.43146932 -12313.13705887
entropy T*S EENTRO = -0.01164580
eigenvalues EBANDS = -748.79379478
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.75554298 eV
energy without entropy = -164.74389718 energy(sigma->0) = -164.75166105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.7290650E+01 (-0.1728144E+01)
number of electron 135.9999999 magnetization 0.1914824
augmentation part -6.9058199 magnetization 0.1739019
Broyden mixing:
rms(total) = 0.34425E+00 rms(broyden)= 0.20183E+00
rms(prec ) = 0.21704E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7944
6.9167 2.5436 2.4968 2.4968 0.9573 0.9573 0.9610 0.7373 0.7373 0.5260
0.5260 0.6263 0.6263 0.4897 0.4467 0.4467 0.3598 0.3598 0.0363 0.2871
0.2871 0.2513 0.2513 0.2765 0.2375 0.2375 0.2347 0.0823 0.0018 0.0095
0.0070 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12593.76347152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46001697
PAW double counting = 12886.70075640 -12328.49888002
entropy T*S EENTRO = 0.02630135
eigenvalues EBANDS = -756.68632442
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.04619332 eV
energy without entropy = -172.07249467 energy(sigma->0) = -172.05496044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) :-0.1518846E+01 (-0.3801791E+00)
number of electron 135.9999999 magnetization 0.1183997
augmentation part -6.9061755 magnetization 0.1117950
Broyden mixing:
rms(total) = 0.18722E+00 rms(broyden)= 0.17758E+00
rms(prec ) = 0.20056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8128
6.8633 2.9415 2.4531 2.4531 1.1570 1.1570 1.0026 0.6657 0.6657 0.6740
0.6740 0.6115 0.6115 0.5101 0.5101 0.4750 0.4750 0.3546 0.3546 0.3294
0.3294 0.0363 0.2512 0.2512 0.2362 0.2362 0.2166 0.2166 0.0823 0.0018
0.0095 0.0070 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12593.02862951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.85484472
PAW double counting = 12899.97919115 -12341.71667557
entropy T*S EENTRO = 0.02596058
eigenvalues EBANDS = -758.60548354
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.56503973 eV
energy without entropy = -173.59100032 energy(sigma->0) = -173.57369326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.2927672E+01 (-0.5088386E+00)
number of electron 136.0000000 magnetization 0.1039883
augmentation part -6.9015193 magnetization 0.0948533
Broyden mixing:
rms(total) = 0.37018E+00 rms(broyden)= 0.36955E+00
rms(prec ) = 0.39359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7996
6.8577 2.9723 2.4824 2.4824 1.1792 1.1792 1.0194 0.6790 0.6790 0.6545
0.6545 0.5980 0.5980 0.5257 0.5257 0.4578 0.4578 0.3613 0.3613 0.3283
0.3283 0.0363 0.2513 0.2513 0.2388 0.2388 0.2425 0.2172 0.2172 0.0823
0.0095 0.0018 0.0070 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12592.85887056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.89858821
PAW double counting = 12875.59045092 -12317.31892316
entropy T*S EENTRO = 0.02609760
eigenvalues EBANDS = -761.66832029
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.49271183 eV
energy without entropy = -176.51880943 energy(sigma->0) = -176.50141103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2508
total energy-change (2. order) :-0.2373594E+04 (-0.2183848E+04)
number of electron 135.9999862 magnetization 0.0267612
augmentation part -6.8116262 magnetization 2.7644942
Broyden mixing:
rms(total) = 0.98709E+01 rms(broyden)= 0.96999E+01
rms(prec ) = 0.10464E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7771
6.8504 2.9874 2.4886 2.4886 1.1918 1.1918 0.9987 0.6765 0.6765 0.6530
0.6530 0.5990 0.5990 0.5267 0.5267 0.4563 0.4563 0.3596 0.3596 0.3286
0.3286 0.0363 0.2513 0.2513 0.2388 0.2388 0.2378 0.2168 0.2168 0.0823
0.0095 0.0023 0.0102 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12592.79648398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.91236572
PAW double counting = 12898.99185146 -12337.60351703
entropy T*S EENTRO = -0.03142140
eigenvalues EBANDS = -3138.36980329
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2550.08629809 eV
energy without entropy = -2550.05487669 energy(sigma->0) = -2550.07582429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) :-0.7883268E+07 (-0.5696903E+05)
number of electron 136.0001389 magnetization 0.0265871
augmentation part -6.6604990 magnetization 6.0234541
Broyden mixing:
rms(total) = 0.71064E+01 rms(broyden)= 0.69478E+01
rms(prec ) = 0.70669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7552
6.8499 2.9785 2.4853 2.4853 1.1920 1.1920 1.0089 0.6764 0.6764 0.6535
0.6535 0.5978 0.5978 0.5281 0.5281 0.4539 0.4539 0.3593 0.3593 0.3288
0.3288 0.2513 0.2513 0.2388 0.2388 0.2359 0.2166 0.2166 0.0363 0.0823
0.0095 0.0020 0.0020 0.0102 0.0070 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12593.86526274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.14728865
PAW double counting = 12872.92572206 -12315.34914211
entropy T*S EENTRO = -0.02007881
eigenvalues EBANDS = -7886406.64197267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7885818.46258106 eV
energy without entropy = -7885818.44250225 energy(sigma->0) = -7885818.45588812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) : 0.7885662E+07 (-0.2487975E+03)
number of electron 135.9999979 magnetization 1.0168304
augmentation part -6.8647850 magnetization -2.5822226
Broyden mixing:
rms(total) = 0.61008E+00 rms(broyden)= 0.54895E+00
rms(prec ) = 0.58472E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7350
6.8324 3.0276 2.4648 2.4648 1.1957 1.1957 0.9883 0.6788 0.6788 0.6525
0.6525 0.5998 0.5998 0.5286 0.5286 0.4536 0.4536 0.3601 0.3601 0.3286
0.3286 0.0363 0.2513 0.2513 0.2388 0.2388 0.2399 0.2172 0.2172 0.0823
0.0095 0.0095 0.0095 0.0102 0.0070 0.0018 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12592.62736026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.50357216
PAW double counting = 12882.47556601 -12324.66546135
entropy T*S EENTRO = 0.00186210
eigenvalues EBANDS = -741.28167525
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -155.96519905 eV
energy without entropy = -155.96706115 energy(sigma->0) = -155.96581975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.2604027E+05 (-0.2623334E+05)
number of electron 135.9999991 magnetization 1.0761702
augmentation part -6.8998566 magnetization -1.4356781
Broyden mixing:
rms(total) = 0.97977E+00 rms(broyden)= 0.97836E+00
rms(prec ) = 0.10217E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7179
6.8267 3.0446 2.4593 2.4593 1.2058 1.2058 0.9841 0.6801 0.6801 0.6464
0.6464 0.6015 0.6015 0.5354 0.5354 0.4492 0.4492 0.3600 0.3600 0.3288
0.3288 0.2513 0.2513 0.2385 0.2385 0.2402 0.2180 0.2180 0.0363 0.0823
0.0381 0.0381 0.0018 0.0016 0.0095 0.0070 0.0118 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.56226124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98113277
PAW double counting = 13028.59651969 -12471.46915912
entropy T*S EENTRO = -0.02860029
eigenvalues EBANDS = -26782.42504577
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26196.23423764 eV
energy without entropy = -26196.20563735 energy(sigma->0) = -26196.22470421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2602557E+05 (-0.3315601E+02)
number of electron 136.0000012 magnetization 1.0305548
augmentation part -6.9035557 magnetization 0.0650027
Broyden mixing:
rms(total) = 0.25602E+00 rms(broyden)= 0.25492E+00
rms(prec ) = 0.27414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7086
6.7719 3.1607 2.4404 2.4404 1.2456 1.2456 0.9315 0.6915 0.6915 0.6389
0.6389 0.6058 0.6058 0.5318 0.5318 0.4619 0.4619 0.3616 0.3616 0.3278
0.3278 0.1329 0.1329 0.0363 0.2512 0.2512 0.2390 0.2390 0.2369 0.2197
0.2197 0.0823 0.0748 0.0095 0.0139 0.0070 0.0102 0.0018 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.78178994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04250068
PAW double counting = 13019.02869544 -12460.81500578
entropy T*S EENTRO = -0.00884540
eigenvalues EBANDS = -758.67994862
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.66395311 eV
energy without entropy = -170.65510771 energy(sigma->0) = -170.66100464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.4346575E+01 (-0.2215394E+01)
number of electron 135.9999999 magnetization 0.7591169
augmentation part -6.9029505 magnetization 0.6973511
Broyden mixing:
rms(total) = 0.26857E+00 rms(broyden)= 0.26843E+00
rms(prec ) = 0.29437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7082
6.6291 3.3809 2.3762 2.3762 1.2471 1.2471 0.9219 0.7273 0.7273 0.6568
0.6568 0.6006 0.6006 0.5111 0.5111 0.3958 0.3958 0.4339 0.4339 0.3255
0.3255 0.3370 0.3370 0.2514 0.2514 0.2362 0.2362 0.2336 0.2336 0.0363
0.2213 0.2213 0.0823 0.1249 0.0095 0.0138 0.0102 0.0070 0.0018 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.51964791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04441958
PAW double counting = 12950.49396844 -12392.16874942
entropy T*S EENTRO = 0.02364620
eigenvalues EBANDS = -762.43076809
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.01052848 eV
energy without entropy = -175.03417468 energy(sigma->0) = -175.01841055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.6316742E+02 (-0.5146053E+02)
number of electron 135.9999991 magnetization 0.7590682
augmentation part -6.9219670 magnetization -2.0551501
Broyden mixing:
rms(total) = 0.54731E+01 rms(broyden)= 0.53668E+01
rms(prec ) = 0.56875E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
6.6303 3.3789 2.3769 2.3769 1.2450 1.2450 0.9222 0.7271 0.7271 0.6573
0.6573 0.6007 0.6007 0.5114 0.5114 0.3964 0.3964 0.4341 0.4341 0.3261
0.3261 0.3369 0.3369 0.2514 0.2514 0.2361 0.2361 0.2334 0.2334 0.2204
0.2204 0.0363 0.0823 0.1249 0.0138 0.0007 0.0018 0.0016 0.0095 0.0070
0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.82182890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.03069899
PAW double counting = 12981.69295009 -12422.71944565
entropy T*S EENTRO = -0.01375238
eigenvalues EBANDS = -826.92061674
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.17795070 eV
energy without entropy = -238.16419832 energy(sigma->0) = -238.17336657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.7768343E+01 (-0.9439989E+01)
number of electron 135.9999997 magnetization 0.7637072
augmentation part -6.9580821 magnetization -2.6036980
Broyden mixing:
rms(total) = 0.58748E+01 rms(broyden)= 0.58586E+01
rms(prec ) = 0.61792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
6.6318 3.3701 2.3785 2.3785 1.2489 1.2489 0.9169 0.7274 0.7274 0.6553
0.6553 0.6024 0.6024 0.5111 0.5111 0.3873 0.3873 0.4341 0.4341 0.3233
0.3233 0.3370 0.3370 0.2514 0.2514 0.2364 0.2364 0.2341 0.2341 0.2239
0.2239 0.0363 0.0823 0.1258 0.0138 0.0095 0.0102 0.0070 0.0016 0.0016
0.0018 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.00035978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.29395506
PAW double counting = 12981.64478539 -12422.69200074
entropy T*S EENTRO = -0.02222246
eigenvalues EBANDS = -821.68129683
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.40960762 eV
energy without entropy = -230.38738516 energy(sigma->0) = -230.40220013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1962
total energy-change (2. order) : 0.5735601E+02 (-0.1778465E+03)
number of electron 136.0000001 magnetization 0.6078525
augmentation part -6.8975735 magnetization 0.5622724
Broyden mixing:
rms(total) = 0.13023E+01 rms(broyden)= 0.48184E+00
rms(prec ) = 0.52082E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
6.5866 3.4390 2.3447 2.3447 1.2136 1.2136 0.9524 0.7471 0.7471 0.6538
0.6538 0.6132 0.6132 0.5077 0.5077 0.4923 0.4923 0.4700 0.4700 0.3471
0.3471 0.3290 0.3290 0.1913 0.1913 0.2513 0.2513 0.2344 0.2361 0.2361
0.2280 0.2280 0.0363 0.0823 0.1162 0.0095 0.0138 0.0102 0.0070 0.0014
0.0020 0.0018 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.15670151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.64610751
PAW double counting = 12975.05958743 -12416.44138591
entropy T*S EENTRO = 0.02455914
eigenvalues EBANDS = -765.52899152
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.05359803 eV
energy without entropy = -173.07815716 energy(sigma->0) = -173.06178441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) :-0.5855243E+03 (-0.5133412E+03)
number of electron 136.0002975 magnetization 0.6053784
augmentation part -6.8752735 magnetization 0.7790906
Broyden mixing:
rms(total) = 0.88543E+01 rms(broyden)= 0.87176E+01
rms(prec ) = 0.94542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
6.5862 3.4429 2.3432 2.3432 1.2143 1.2143 0.9530 0.7474 0.7474 0.6539
0.6539 0.6125 0.6125 0.5075 0.5075 0.4922 0.4922 0.4701 0.4701 0.3470
0.3470 0.3290 0.3290 0.1917 0.1917 0.2513 0.2513 0.2345 0.2361 0.2361
0.2281 0.2281 0.0363 0.0823 0.1163 0.0138 0.0095 0.0031 0.0102 0.0070
0.0014 0.0020 0.0016 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.96331450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.71008480
PAW double counting = 13006.01411998 -12446.72134223
entropy T*S EENTRO = -0.01269569
eigenvalues EBANDS = -1348.82003375
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -758.57790912 eV
energy without entropy = -758.56521344 energy(sigma->0) = -758.57367723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2181
total energy-change (2. order) : 0.5712742E+03 (-0.1184408E+03)
number of electron 136.0002872 magnetization 0.4285024
augmentation part -6.8467184 magnetization -0.7532315
Broyden mixing:
rms(total) = 0.30950E+01 rms(broyden)= 0.28296E+01
rms(prec ) = 0.29964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
6.5871 2.6455 2.3276 1.4584 0.8838 0.8838 0.6162 0.6162 0.7437 0.7437
0.5603 0.5603 0.5915 0.5915 0.6034 0.4715 0.4715 0.5012 0.3877 0.3877
0.2731 0.2731 0.2299 0.2299 0.1426 0.1426 0.2201 0.1281 0.1281 0.0628
0.0349 0.0349 0.0248 0.0091 0.0058 0.0012 0.0031 0.0001 0.0009 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.18236271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.60840894
PAW double counting = 13017.34567384 -12458.22568201
entropy T*S EENTRO = -0.01348800
eigenvalues EBANDS = -780.25483627
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -187.30366224 eV
energy without entropy = -187.29017423 energy(sigma->0) = -187.29916624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1806
total energy-change (2. order) : 0.2127193E+02 (-0.1369432E+03)
number of electron 136.0002277 magnetization 0.5228992
augmentation part -6.9039441 magnetization 0.4997573
Broyden mixing:
rms(total) = 0.60849E+00 rms(broyden)= 0.23390E+00
rms(prec ) = 0.24317E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6056
6.5634 2.7269 2.2850 1.4495 0.8739 0.8739 0.5729 0.5729 0.7453 0.7453
0.5605 0.5605 0.5947 0.5947 0.6009 0.4871 0.4871 0.5012 0.1808 0.1808
0.3873 0.3873 0.3192 0.3192 0.2323 0.2323 0.2351 0.1311 0.1311 0.0899
0.0712 0.0712 0.0214 0.0214 0.0076 0.0076 0.0011 0.0033 0.0001 0.0008
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.76181211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.76922027
PAW double counting = 12830.76279277 -12272.71849606
entropy T*S EENTRO = 0.02155513
eigenvalues EBANDS = -757.20199330
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.03173197 eV
energy without entropy = -166.05328709 energy(sigma->0) = -166.03891701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2073
total energy-change (2. order) :-0.3388985E+01 (-0.3836916E+01)
number of electron 135.9999998 magnetization 0.3332043
augmentation part -6.9134788 magnetization 0.3079194
Broyden mixing:
rms(total) = 0.33221E+00 rms(broyden)= 0.31142E+00
rms(prec ) = 0.32748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6095
6.4857 2.9502 2.2175 1.4173 0.8630 0.8630 0.7482 0.7482 0.5057 0.5057
0.5604 0.5604 0.6504 0.5365 0.5365 0.5820 0.5820 0.3153 0.3153 0.5276
0.4037 0.4037 0.3799 0.3799 0.3042 0.2421 0.2421 0.2284 0.1339 0.1339
0.0872 0.0647 0.0647 0.0192 0.0192 0.0083 0.0071 0.0011 0.0034 0.0001
0.0008 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.19998009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.82668996
PAW double counting = 13064.97812149 -12506.70036857
entropy T*S EENTRO = 0.02579888
eigenvalues EBANDS = -757.33304028
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.42071667 eV
energy without entropy = -169.44651555 energy(sigma->0) = -169.42931630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2037
total energy-change (2. order) :-0.5955202E+01 (-0.1597102E+02)
number of electron 136.0000097 magnetization 0.3338548
augmentation part -6.9210499 magnetization 0.6984347
Broyden mixing:
rms(total) = 0.48909E+00 rms(broyden)= 0.48840E+00
rms(prec ) = 0.50751E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
6.4879 2.9403 2.2194 1.4224 0.8338 0.8338 0.5354 0.5354 0.7552 0.7552
0.5691 0.5691 0.6665 0.5388 0.5388 0.5822 0.5822 0.5211 0.2915 0.2915
0.4032 0.4032 0.3819 0.3819 0.3075 0.2452 0.2452 0.2336 0.0773 0.1303
0.1303 0.0801 0.0801 0.0773 0.0252 0.0080 0.0055 0.0055 0.0036 0.0011
0.0000 0.0011 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.87371840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.96908269
PAW double counting = 12952.34909324 -12394.04449177
entropy T*S EENTRO = -0.00008113
eigenvalues EBANDS = -764.47307980
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.37591867 eV
energy without entropy = -175.37583754 energy(sigma->0) = -175.37589163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.3912945E+08 (-0.2481860E+08)
number of electron 135.9997122 magnetization 0.3436042
augmentation part -6.3986819 magnetization 18.7033005
Broyden mixing:
rms(total) = 0.14772E+02 rms(broyden)= 0.14770E+02
rms(prec ) = 0.15157E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
6.4959 2.9098 2.2496 1.4051 0.8249 0.8249 0.7619 0.7619 0.5316 0.5316
0.6746 0.5625 0.5625 0.5405 0.5405 0.5801 0.5801 0.2925 0.2925 0.5172
0.4011 0.4011 0.3859 0.3859 0.3077 0.2459 0.2459 0.2290 0.0798 0.1311
0.1311 0.0802 0.0802 0.0771 0.0258 0.0080 0.0053 0.0053 0.0038 0.0011
0.0013 0.0013 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.88279036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.98600234
PAW double counting = 12952.74838948 -12394.73287673
entropy T*S EENTRO = -0.02136331
eigenvalues EBANDS = -39130210.57574861
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39129621.81495002 eV
energy without entropy =-39129621.79358671 energy(sigma->0) =-39129621.80782892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3912950E+08 (-0.6241197E+03)
number of electron 136.0014233 magnetization 1.2185317
augmentation part -6.7696850 magnetization -12.0470233
Broyden mixing:
rms(total) = 0.14049E+01 rms(broyden)= 0.13929E+01
rms(prec ) = 0.14201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4781
4.8008 2.4495 1.1711 0.8745 0.8745 0.8004 0.8004 0.5959 0.5959 0.6389
0.6389 0.5977 0.5182 0.4642 0.4642 0.3740 0.3740 0.4195 0.2310 0.2310
0.2095 0.2095 0.1870 0.1229 0.1229 0.1170 0.0794 0.0405 0.0405 0.0293
0.0293 0.0070 0.0070 0.0040 0.0011 0.0003 0.0003 0.0001 0.0009 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.92001332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.58510602
PAW double counting = 12950.90702676 -12392.61874740
entropy T*S EENTRO = -0.01532413
eigenvalues EBANDS = -713.95565877
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -124.55238102 eV
energy without entropy = -124.53705689 energy(sigma->0) = -124.54727297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.3895729E+02 (-0.1741014E+02)
number of electron 136.0005947 magnetization 1.1106695
augmentation part -6.8328871 magnetization 0.0286746
Broyden mixing:
rms(total) = 0.39261E+00 rms(broyden)= 0.39132E+00
rms(prec ) = 0.40980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4715
4.7948 2.4921 1.1593 0.8723 0.8723 0.8207 0.8207 0.5916 0.5916 0.6354
0.6354 0.5774 0.5280 0.4635 0.4635 0.3652 0.3652 0.4236 0.2430 0.2430
0.2087 0.2087 0.1944 0.1312 0.1312 0.1237 0.0707 0.0707 0.0838 0.0838
0.0212 0.0212 0.0080 0.0080 0.0033 0.0020 0.0011 0.0006 0.0004 0.0001
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.70827002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.02159968
PAW double counting = 13046.27900637 -12488.10679658
entropy T*S EENTRO = -0.01819698
eigenvalues EBANDS = -752.56925395
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.50966897 eV
energy without entropy = -163.49147198 energy(sigma->0) = -163.50360331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.1505203E+02 (-0.9822236E+01)
number of electron 136.0000349 magnetization 0.9300401
augmentation part -6.8881320 magnetization 0.8614250
Broyden mixing:
rms(total) = 0.52030E+00 rms(broyden)= 0.51971E+00
rms(prec ) = 0.54502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
4.7026 2.5817 1.0510 1.0510 0.8763 0.8763 0.5841 0.5841 0.5242 0.5242
0.6639 0.6639 0.6358 0.6358 0.4937 0.4640 0.4640 0.3903 0.3903 0.4082
0.2036 0.2036 0.1991 0.1991 0.1906 0.1906 0.1341 0.0739 0.0739 0.0940
0.0940 0.0233 0.0233 0.0076 0.0076 0.0033 0.0019 0.0011 0.0006 0.0006
0.0001 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12586.13815793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.10887636
PAW double counting = 13177.83583112 -12618.81044368
entropy T*S EENTRO = 0.02549671
eigenvalues EBANDS = -771.00099316
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -178.56170143 eV
energy without entropy = -178.58719814 energy(sigma->0) = -178.57020034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1890
total energy-change (2. order) : 0.6683137E+01 (-0.2707451E+01)
number of electron 135.9999903 magnetization 0.8700149
augmentation part -6.9088758 magnetization 0.8198882
Broyden mixing:
rms(total) = 0.19227E+00 rms(broyden)= 0.19131E+00
rms(prec ) = 0.20683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4945
4.7274 2.6250 1.0942 1.0942 0.8630 0.8630 0.7760 0.7760 0.5424 0.5424
0.6094 0.6094 0.6585 0.6585 0.3896 0.3896 0.4916 0.4916 0.4638 0.4258
0.4258 0.2086 0.2086 0.2104 0.2104 0.1926 0.1926 0.1383 0.0942 0.0942
0.0635 0.0635 0.0247 0.0247 0.0071 0.0071 0.0035 0.0019 0.0007 0.0001
0.0011 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.12742218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.06486518
PAW double counting = 13103.67541077 -12545.46899058
entropy T*S EENTRO = 0.02617475
eigenvalues EBANDS = -762.55431351
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.87856406 eV
energy without entropy = -171.90473881 energy(sigma->0) = -171.88728898
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) :-0.3312645E-02 (-0.1803510E+00)
number of electron 135.9999986 magnetization 0.9163325
augmentation part -6.9109007 magnetization 0.8719847
Broyden mixing:
rms(total) = 0.21154E+00 rms(broyden)= 0.21143E+00
rms(prec ) = 0.22559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5040
4.9334 2.5153 1.2591 0.9701 0.9202 0.9202 0.8136 0.8136 0.5555 0.5555
0.6749 0.6530 0.6530 0.5729 0.5729 0.5065 0.5065 0.4782 0.4198 0.4198
0.3427 0.3427 0.2115 0.2115 0.2341 0.2341 0.1837 0.1837 0.1377 0.0910
0.0910 0.0621 0.0621 0.0253 0.0253 0.0067 0.0067 0.0038 0.0019 0.0007
0.0011 0.0001 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.29536229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.04095318
PAW double counting = 13017.16739844 -12459.11075998
entropy T*S EENTRO = 0.02599198
eigenvalues EBANDS = -762.26363353
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.88187670 eV
energy without entropy = -171.90786868 energy(sigma->0) = -171.89054070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1905092E+01 (-0.1717879E+00)
number of electron 135.9999977 magnetization 0.9741207
augmentation part -6.9080640 magnetization 0.9296081
Broyden mixing:
rms(total) = 0.24118E+00 rms(broyden)= 0.24112E+00
rms(prec ) = 0.25765E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
3.7158 1.7218 1.2919 0.8606 0.8606 0.7141 0.7141 0.6968 0.6968 0.7022
0.5873 0.5873 0.3529 0.3529 0.5465 0.5465 0.5345 0.4036 0.4036 0.3142
0.3142 0.1560 0.1560 0.1287 0.1287 0.0874 0.0874 0.0814 0.0499 0.0099
0.0099 0.0071 0.0071 0.0071 0.0017 0.0008 0.0009 0.0009 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.14826778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.01024184
PAW double counting = 13012.41113293 -12454.22942563
entropy T*S EENTRO = 0.02584756
eigenvalues EBANDS = -763.47145569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.78696858 eV
energy without entropy = -173.81281615 energy(sigma->0) = -173.79558444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.8280076E+01 (-0.3454117E+02)
number of electron 136.0000280 magnetization 0.9570463
augmentation part -6.9358774 magnetization 0.8951759
Broyden mixing:
rms(total) = 0.72115E+00 rms(broyden)= 0.72091E+00
rms(prec ) = 0.78328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
3.6961 1.8125 1.2740 1.0121 1.0121 0.7006 0.7006 0.6880 0.6744 0.6744
0.5942 0.5942 0.5531 0.5172 0.5172 0.3109 0.3109 0.4058 0.4058 0.3598
0.3598 0.1577 0.1577 0.1521 0.1521 0.1203 0.0759 0.0759 0.0848 0.0222
0.0128 0.0128 0.0066 0.0042 0.0042 0.0019 0.0019 0.0008 0.0010 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.40128433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00186332
PAW double counting = 13021.76887293 -12468.54473235
entropy T*S EENTRO = 0.03059286
eigenvalues EBANDS = -749.99392060
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.50689294 eV
energy without entropy = -165.53748580 energy(sigma->0) = -165.51709056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1779
total energy-change (2. order) :-0.6332107E+01 (-0.7313066E+01)
number of electron 136.0000049 magnetization 0.9429454
augmentation part -6.9139104 magnetization 0.9011163
Broyden mixing:
rms(total) = 0.20487E+00 rms(broyden)= 0.20443E+00
rms(prec ) = 0.21744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4395
3.6726 1.8608 1.2241 1.0305 1.0305 0.7052 0.7052 0.6744 0.6744 0.6620
0.5591 0.5591 0.5744 0.5744 0.4925 0.4193 0.4193 0.3532 0.3532 0.2598
0.2598 0.2772 0.2772 0.1444 0.1444 0.1281 0.0776 0.0776 0.1091 0.0832
0.0220 0.0162 0.0162 0.0066 0.0048 0.0048 0.0016 0.0016 0.0009 0.0012
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.28942334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99685415
PAW double counting = 13004.05429624 -12446.06283872
entropy T*S EENTRO = 0.02582791
eigenvalues EBANDS = -761.20545004
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.83900024 eV
energy without entropy = -171.86482815 energy(sigma->0) = -171.84760954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1815
total energy-change (2. order) : 0.9403375E+00 (-0.6129644E+00)
number of electron 135.9999985 magnetization 0.9196197
augmentation part -6.9138733 magnetization 0.8793554
Broyden mixing:
rms(total) = 0.24874E+00 rms(broyden)= 0.24869E+00
rms(prec ) = 0.26129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4530
3.6718 1.8586 1.2936 1.2249 1.2249 0.7111 0.7111 0.7041 0.7041 0.6410
0.5150 0.5150 0.2968 0.2968 0.5640 0.5640 0.5021 0.5021 0.5345 0.3695
0.3695 0.3628 0.3628 0.1452 0.1452 0.0788 0.0788 0.1441 0.1307 0.1076
0.0799 0.0216 0.0135 0.0135 0.0065 0.0044 0.0044 0.0017 0.0017 0.0009
0.0011 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.32289550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99784852
PAW double counting = 12981.94674554 -12424.21616269
entropy T*S EENTRO = 0.02579102
eigenvalues EBANDS = -759.96973443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.89866272 eV
energy without entropy = -170.92445374 energy(sigma->0) = -170.90725972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.2663492E+00 (-0.1968033E+00)
number of electron 135.9999984 magnetization 0.8573520
augmentation part -6.9149205 magnetization 0.8221370
Broyden mixing:
rms(total) = 0.23122E+00 rms(broyden)= 0.23117E+00
rms(prec ) = 0.24541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
3.6984 1.8256 1.3016 1.3016 1.2882 0.6514 0.6514 0.7263 0.7263 0.5646
0.5646 0.6702 0.6425 0.5338 0.5338 0.5333 0.5333 0.3951 0.3951 0.4217
0.4217 0.3044 0.3044 0.2129 0.2129 0.1241 0.1241 0.1361 0.1077 0.0918
0.0719 0.0719 0.0272 0.0131 0.0131 0.0057 0.0057 0.0066 0.0009 0.0013
0.0013 0.0014 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.02012382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99942581
PAW double counting = 12963.53166380 -12405.58107503
entropy T*S EENTRO = 0.02578941
eigenvalues EBANDS = -760.22458396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.63231355 eV
energy without entropy = -170.65810296 energy(sigma->0) = -170.64091002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) :-0.2715975E+01 (-0.5608183E+00)
number of electron 136.0000025 magnetization 0.8053604
augmentation part -6.9087500 magnetization 0.7693781
Broyden mixing:
rms(total) = 0.22236E+00 rms(broyden)= 0.22220E+00
rms(prec ) = 0.23686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3661
1.3436 1.2364 1.2364 0.9592 0.8842 0.6091 0.6091 0.6552 0.6552 0.5978
0.5978 0.6303 0.5564 0.5087 0.5087 0.3470 0.3470 0.4284 0.3081 0.3081
0.2746 0.2746 0.1487 0.0991 0.0991 0.1200 0.1013 0.0701 0.0701 0.0218
0.0111 0.0111 0.0038 0.0038 0.0024 0.0024 0.0020 0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.80912082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99636078
PAW double counting = 12919.04873154 -12360.95787906
entropy T*S EENTRO = 0.02576566
eigenvalues EBANDS = -763.29486671
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.34828831 eV
energy without entropy = -173.37405397 energy(sigma->0) = -173.35687686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) :-0.7280318E+00 (-0.3504776E-01)
number of electron 136.0000005 magnetization 0.7827808
augmentation part -6.9067920 magnetization 0.7497817
Broyden mixing:
rms(total) = 0.24170E+00 rms(broyden)= 0.24166E+00
rms(prec ) = 0.25851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3772
1.4237 1.2639 1.2639 1.0156 0.8967 0.7125 0.7125 0.5932 0.5932 0.6474
0.6474 0.5482 0.5482 0.5552 0.4639 0.4639 0.4573 0.3390 0.3390 0.3229
0.3229 0.2621 0.2621 0.1256 0.1256 0.0787 0.0787 0.1352 0.1043 0.1043
0.0221 0.0099 0.0099 0.0034 0.0034 0.0024 0.0025 0.0025 0.0005 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.54038071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.00026015
PAW double counting = 12874.79484940 -12316.60321303
entropy T*S EENTRO = 0.02574136
eigenvalues EBANDS = -764.38849889
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.07632014 eV
energy without entropy = -174.10206151 energy(sigma->0) = -174.08490060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1878
total energy-change (2. order) :-0.1068508E+01 (-0.7688236E-01)
number of electron 136.0000008 magnetization 0.7850745
augmentation part -6.9041838 magnetization 0.7516240
Broyden mixing:
rms(total) = 0.31868E+00 rms(broyden)= 0.31862E+00
rms(prec ) = 0.33722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3862
1.4676 1.2901 1.2901 0.9369 0.9369 0.7585 0.7585 0.5927 0.5927 0.7026
0.7026 0.6337 0.5439 0.5195 0.5195 0.4434 0.4434 0.3851 0.3851 0.4364
0.3211 0.3211 0.2333 0.2333 0.1001 0.1001 0.0860 0.0860 0.1336 0.1046
0.1046 0.0214 0.0098 0.0098 0.0027 0.0029 0.0029 0.0028 0.0028 0.0003
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.61594077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99569791
PAW double counting = 12865.55138017 -12307.33613598
entropy T*S EENTRO = 0.02572414
eigenvalues EBANDS = -765.40959932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175.14482780 eV
energy without entropy = -175.17055195 energy(sigma->0) = -175.15340252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.2921378E+06 (-0.2405048E+05)
number of electron 136.0413855 magnetization 0.7851001
augmentation part -6.7081813 magnetization 11.2009950
Broyden mixing:
rms(total) = 0.84238E+01 rms(broyden)= 0.84003E+01
rms(prec ) = 0.87127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3773
1.4640 1.2984 1.2984 0.9166 0.9446 0.7576 0.7576 0.5920 0.5920 0.7033
0.7033 0.6362 0.5413 0.5223 0.5223 0.4457 0.4457 0.3836 0.3836 0.4359
0.3203 0.3203 0.2337 0.2337 0.0944 0.0944 0.0914 0.0914 0.1345 0.1051
0.1051 0.0217 0.0100 0.0100 0.0025 0.0028 0.0028 0.0026 0.0026 0.0008
0.0008 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.83825517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.99197282
PAW double counting = 12872.67354634 -12314.51603714
entropy T*S EENTRO = 0.00982431
eigenvalues EBANDS = -292902.95066432
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -292312.97811694 eV
energy without entropy = -292312.98794125 energy(sigma->0) = -292312.98139171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.2583198E+06 (-0.3067130E+05)
number of electron 139.7031612 magnetization 0.7824274
augmentation part -7.0314071 magnetization 4.5992453
Broyden mixing:
rms(total) = 0.19746E+02 rms(broyden)= 0.19478E+02
rms(prec ) = 0.20176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3705
1.5392 1.3045 1.3045 0.9709 0.8768 0.7516 0.7516 0.5885 0.5885 0.6951
0.6951 0.6415 0.4816 0.4816 0.5534 0.5171 0.5171 0.4429 0.3467 0.3467
0.3233 0.3233 0.2469 0.2469 0.1013 0.1013 0.0838 0.0838 0.1345 0.1025
0.1025 0.0217 0.0094 0.0094 0.0033 0.0033 0.0029 0.0029 0.0019 0.0019
0.0009 0.0005 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.92660659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.33059644
PAW double counting = 12873.43891428 -12315.29425199
entropy T*S EENTRO = 0.02353301
eigenvalues EBANDS = -34584.73629902
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33993.18986488 eV
energy without entropy = -33993.21339789 energy(sigma->0) = -33993.19770921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.3151832E+05 (-0.1505592E+04)
number of electron 143.6542537 magnetization 0.8194233
augmentation part -7.1490723 magnetization 6.5032879
Broyden mixing:
rms(total) = 0.46309E+01 rms(broyden)= 0.34709E+01
rms(prec ) = 0.35694E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3270
1.3150 1.3150 1.0518 1.0518 0.7853 0.6071 0.6071 0.5840 0.5840 0.5511
0.5511 0.4867 0.4867 0.4556 0.3262 0.3262 0.3716 0.3086 0.3086 0.1566
0.1566 0.1922 0.1273 0.1273 0.0827 0.0547 0.0547 0.0218 0.0082 0.0082
0.0043 0.0043 0.0022 0.0019 0.0008 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 = 9097.54765417
-Hartree energ DENC = -12590.14273480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.74619983
PAW double counting = 12873.39338780 -12315.20939306
entropy T*S EENTRO = -0.01656662
eigenvalues EBANDS = -3084.77910402
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2474.86516867 eV
energy without entropy = -2474.84860205 energy(sigma->0) = -2474.85964647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2202
total energy-change (2. order) : 0.1118918E+04 (-0.7975332E+02)
number of electron 143.9443812 magnetization 0.8214176
augmentation part -7.3140872 magnetization 11.1877973
Broyden mixing:
rms(total) = 0.86115E+01 rms(broyden)= 0.85903E+01
rms(prec ) = 0.86322E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3193
1.3143 1.3143 1.0680 1.0680 0.6049 0.6049 0.7686 0.5849 0.5849 0.5503
0.5503 0.4880 0.4880 0.4556 0.3266 0.3266 0.3693 0.3099 0.3099 0.1505
0.1505 0.1937 0.1336 0.1256 0.0813 0.0562 0.0562 0.0219 0.0083 0.0083
0.0047 0.0047 0.0025 0.0016 0.0016 0.0015 0.0007 0.0002 0.0002 0.0000
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12591.75500706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -243.56563457
PAW double counting = 12901.34527899 -12344.10439403
entropy T*S EENTRO = -0.01827689
eigenvalues EBANDS = -1955.48506599
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1355.94765768 eV
energy without entropy = -1355.92938079 energy(sigma->0) = -1355.94156538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) :-0.6925235E+05 (-0.3399129E+05)
number of electron 139.6308933 magnetization 0.8278631
augmentation part -7.3632863 magnetization 14.8343868
Broyden mixing:
rms(total) = 0.90591E+01 rms(broyden)= 0.90576E+01
rms(prec ) = 0.90805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3118
1.2929 1.2929 1.0843 1.0843 0.6046 0.6046 0.7618 0.6111 0.5463 0.5463
0.5218 0.5218 0.4854 0.4854 0.3283 0.3283 0.3672 0.3048 0.3048 0.2010
0.1517 0.1517 0.1335 0.1210 0.0822 0.0586 0.0586 0.0218 0.0077 0.0077
0.0071 0.0040 0.0040 0.0030 0.0021 0.0012 0.0012 0.0008 0.0003 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12591.67523250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.04254073
PAW double counting = 12903.19431204 -12345.59532425
entropy T*S EENTRO = -0.01247025
eigenvalues EBANDS = -71206.80668302
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70608.30249685 eV
energy without entropy = -70608.29002660 energy(sigma->0) = -70608.29834010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2154
total energy-change (2. order) :-0.2176005E+06 (-0.5778686E+04)
number of electron 137.0781108 magnetization 0.8138207
augmentation part -7.3074950 magnetization 13.1283687
Broyden mixing:
rms(total) = 0.61349E+01 rms(broyden)= 0.61345E+01
rms(prec ) = 0.61776E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3047
1.3008 1.3008 1.0763 1.0763 0.6071 0.6071 0.7563 0.6131 0.5455 0.5455
0.5210 0.5210 0.4856 0.4856 0.3275 0.3275 0.3662 0.3059 0.3059 0.2012
0.1532 0.1532 0.1297 0.1238 0.0814 0.0591 0.0591 0.0225 0.0088 0.0079
0.0079 0.0043 0.0043 0.0042 0.0022 0.0013 0.0013 0.0008 0.0008 0.0004
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12591.77370921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.39629807
PAW double counting = 12906.39143997 -12348.72168717
entropy T*S EENTRO = -0.01684159
eigenvalues EBANDS = -288799.90675006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -288208.78840427 eV
energy without entropy = -288208.77156268 energy(sigma->0) = -288208.78279040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) : 0.2752515E+06 (-0.8699004E+04)
number of electron 136.9856755 magnetization 0.8136457
augmentation part -7.5757141 magnetization 12.0173893
Broyden mixing:
rms(total) = 0.44519E+01 rms(broyden)= 0.44519E+01
rms(prec ) = 0.45111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2980
1.3018 1.3018 1.0768 1.0768 0.6064 0.6064 0.7560 0.6171 0.5434 0.5434
0.5205 0.5205 0.4859 0.4859 0.3292 0.3292 0.3663 0.3055 0.3055 0.2015
0.1530 0.1530 0.1295 0.1238 0.0812 0.0594 0.0594 0.0228 0.0088 0.0078
0.0078 0.0055 0.0050 0.0050 0.0036 0.0020 0.0014 0.0014 0.0009 0.0009
0.0003 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12591.32401005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.38391999
PAW double counting = 12901.15077334 -12343.48816271
entropy T*S EENTRO = -0.01183654
eigenvalues EBANDS = -13544.84042228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12957.26213638 eV
energy without entropy = -12957.25029984 energy(sigma->0) = -12957.25819086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2148
total energy-change (2. order) :-0.2641374E+07 (-0.7153105E+06)
number of electron 137.3293628 magnetization 0.7970623
augmentation part -7.6702171 magnetization 14.1024526
Broyden mixing:
rms(total) = 0.29815E+02 rms(broyden)= 0.29815E+02
rms(prec ) = 0.29836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2477
1.1373 1.1373 1.0640 0.6296 0.6296 0.6338 0.6338 0.5346 0.5346 0.4556
0.4556 0.2992 0.2992 0.3087 0.1545 0.1545 0.2176 0.1482 0.1482 0.1226
0.0679 0.0679 0.0270 0.0066 0.0066 0.0053 0.0053 0.0046 0.0046 0.0040
0.0016 0.0016 0.0015 0.0015 0.0008 0.0004 0.0004 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12591.18799613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.51742153
PAW double counting = 12895.65889806 -12337.89215439
entropy T*S EENTRO = 0.00409996
eigenvalues EBANDS = -2654919.04359380
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2654331.34272597 eV
energy without entropy = -2654331.34682593 energy(sigma->0) = -2654331.34409263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.2602263E+07 (-0.2858266E+05)
number of electron 139.9588704 magnetization 0.7976854
augmentation part -8.1959234 magnetization 11.7373448
Broyden mixing:
rms(total) = 0.19478E+02 rms(broyden)= 0.19478E+02
rms(prec ) = 0.19496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2419
1.1329 1.1329 1.0906 0.6293 0.6293 0.6313 0.6313 0.5330 0.5330 0.4554
0.4554 0.2983 0.2983 0.3095 0.1541 0.1541 0.2151 0.1501 0.1501 0.1224
0.0681 0.0681 0.0257 0.0065 0.0065 0.0053 0.0053 0.0054 0.0054 0.0041
0.0020 0.0020 0.0013 0.0016 0.0016 0.0009 0.0005 0.0004 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.57194248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.01541452
PAW double counting = 12874.59815554 -12316.29488679
entropy T*S EENTRO = 0.01010125
eigenvalues EBANDS = -52658.17749771
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52068.81604284 eV
energy without entropy = -52068.82614409 energy(sigma->0) = -52068.81940992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2247
total energy-change (2. order) :-0.2342137E+07 (-0.7517473E+06)
number of electron 132.6068504 magnetization 0.7975995
augmentation part -7.2649153 magnetization 9.5956169
Broyden mixing:
rms(total) = 0.40055E+02 rms(broyden)= 0.40055E+02
rms(prec ) = 0.40117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2362
1.1335 1.1335 1.0895 0.6335 0.6335 0.6330 0.6330 0.5299 0.5299 0.4554
0.4554 0.2983 0.2983 0.3077 0.1550 0.1550 0.2160 0.1501 0.1501 0.1215
0.0678 0.0678 0.0256 0.0065 0.0065 0.0053 0.0053 0.0053 0.0053 0.0036
0.0020 0.0020 0.0012 0.0016 0.0016 0.0009 0.0004 0.0004 0.0002 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.55277283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.90888488
PAW double counting = 12874.78655675 -12316.48380677
entropy T*S EENTRO = 0.00530618
eigenvalues EBANDS = -2394799.56774267
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2394206.08590235 eV
energy without entropy = -2394206.09120853 energy(sigma->0) = -2394206.08767108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2058
total energy-change (2. order) : 0.2357917E+07 (-0.3208311E+05)
number of electron 138.2060400 magnetization 0.8029796
augmentation part -8.4554109 magnetization 8.0064662
Broyden mixing:
rms(total) = 0.21353E+02 rms(broyden)= 0.21353E+02
rms(prec ) = 0.21364E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2308
1.1483 1.1483 1.0663 0.6330 0.6330 0.6340 0.6340 0.5241 0.5241 0.4575
0.4575 0.2971 0.2971 0.3080 0.1551 0.1551 0.2175 0.1505 0.1505 0.1221
0.0678 0.0678 0.0251 0.0066 0.0066 0.0053 0.0053 0.0054 0.0054 0.0046
0.0018 0.0016 0.0016 0.0016 0.0016 0.0009 0.0005 0.0005 0.0002 0.0002
0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.54253424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.06392105
PAW double counting = 12874.75395083 -12316.45086839
entropy T*S EENTRO = -0.01740939
eigenvalues EBANDS = -36872.53626111
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36289.22160147 eV
energy without entropy = -36289.20419208 energy(sigma->0) = -36289.21579834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.4916834E+07 (-0.3118339E+06)
number of electron 131.6481162 magnetization 0.8030509
augmentation part -7.4395409 magnetization 10.8415674
Broyden mixing:
rms(total) = 0.94854E+02 rms(broyden)= 0.94853E+02
rms(prec ) = 0.94898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2259
1.1409 1.1409 1.0895 0.6341 0.6341 0.6310 0.6310 0.5288 0.5288 0.4564
0.4564 0.2981 0.2981 0.3078 0.1551 0.1551 0.2175 0.1509 0.1509 0.1215
0.0680 0.0680 0.0243 0.0069 0.0069 0.0054 0.0054 0.0052 0.0052 0.0046
0.0019 0.0016 0.0016 0.0016 0.0016 0.0009 0.0009 0.0006 0.0003 0.0003
0.0002 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.76833493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.67818211
PAW double counting = 12872.90991100 -12314.62502466
entropy T*S EENTRO = 0.01555539
eigenvalues EBANDS = -4953713.47013190
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4953122.98076535 eV
energy without entropy = -4953122.99632074 energy(sigma->0) = -4953122.98595048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2025
total energy-change (2. order) : 0.4916552E+07 (-0.6300228E+04)
number of electron 136.3634524 magnetization 0.8308397
augmentation part -8.3876088 magnetization 0.2814151
Broyden mixing:
rms(total) = 0.27777E+02 rms(broyden)= 0.27777E+02
rms(prec ) = 0.27788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1894
1.0977 1.0977 0.8317 0.5560 0.5560 0.5136 0.5136 0.4354 0.4354 0.3332
0.2505 0.2505 0.1411 0.1411 0.1285 0.1285 0.0851 0.0264 0.0083 0.0083
0.0067 0.0067 0.0056 0.0043 0.0024 0.0024 0.0019 0.0014 0.0014 0.0011
0.0011 0.0008 0.0008 0.0006 0.0006 0.0002 0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.72436359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.18831273
PAW double counting = 12873.05330432 -12314.77002673
entropy T*S EENTRO = -0.02353514
eigenvalues EBANDS = -37152.69381882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36570.71131083 eV
energy without entropy = -36570.68777569 energy(sigma->0) = -36570.70346578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2232
total energy-change (2. order) :-0.3062194E+07 (-0.2822460E+06)
number of electron 131.7109213 magnetization 0.8237566
augmentation part -7.2526882 magnetization 11.0621173
Broyden mixing:
rms(total) = 0.61191E+02 rms(broyden)= 0.61191E+02
rms(prec ) = 0.61290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1848
1.0983 1.0983 0.8353 0.5547 0.5547 0.5129 0.5129 0.4347 0.4347 0.3309
0.2504 0.2504 0.1434 0.1434 0.1273 0.1273 0.0853 0.0264 0.0077 0.0077
0.0058 0.0054 0.0054 0.0040 0.0032 0.0032 0.0027 0.0019 0.0016 0.0016
0.0016 0.0010 0.0009 0.0008 0.0007 0.0007 0.0002 0.0000 0.0001 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.01200303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.39884755
PAW double counting = 12852.53680134 -12294.25062173
entropy T*S EENTRO = 0.01312323
eigenvalues EBANDS = -3099353.49868717
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3098764.97479304 eV
energy without entropy = -3098764.98791627 energy(sigma->0) = -3098764.97916745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3058022E+07 (-0.2429668E+05)
number of electron 138.7178397 magnetization 0.8381175
augmentation part -8.6380098 magnetization 4.4286136
Broyden mixing:
rms(total) = 0.36465E+02 rms(broyden)= 0.36464E+02
rms(prec ) = 0.36501E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1808
1.0983 1.0983 0.8467 0.5546 0.5546 0.5101 0.5101 0.4363 0.4363 0.3309
0.2510 0.2510 0.1437 0.1437 0.1260 0.1260 0.0857 0.0263 0.0099 0.0099
0.0061 0.0062 0.0062 0.0047 0.0030 0.0026 0.0025 0.0025 0.0018 0.0019
0.0019 0.0010 0.0011 0.0011 0.0010 0.0008 0.0003 0.0002 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.99119116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.09145127
PAW double counting = 12845.96858758 -12287.67659718
entropy T*S EENTRO = -0.01482847
eigenvalues EBANDS = -41325.38220050
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40742.55223913 eV
energy without entropy = -40742.53741066 energy(sigma->0) = -40742.54729630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 2229
total energy-change (2. order) :-0.1069900E+08 (-0.6576735E+07)
number of electron 133.1567788 magnetization 0.8370951
augmentation part -7.6190934 magnetization 10.6057790
Broyden mixing:
rms(total) = 0.60894E+02 rms(broyden)= 0.60894E+02
rms(prec ) = 0.60971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1766
1.0977 1.0977 0.8459 0.5543 0.5543 0.5102 0.5102 0.4363 0.4363 0.3294
0.2508 0.2508 0.1446 0.1446 0.1257 0.1257 0.0853 0.0269 0.0096 0.0096
0.0062 0.0062 0.0062 0.0047 0.0032 0.0028 0.0028 0.0025 0.0025 0.0018
0.0010 0.0013 0.0013 0.0008 0.0008 0.0009 0.0008 0.0008 0.0002 0.0001
0.0001 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.24129231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.80724779
PAW double counting = 12851.30500963 -12293.01459043
entropy T*S EENTRO = 0.01274733
eigenvalues EBANDS = -10740334.34215067
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10739742.45208239 eV
energy without entropy =-10739742.46482971 energy(sigma->0) =-10739742.45633150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) : 0.9694013E+07 (-0.8158585E+06)
number of electron 134.1953048 magnetization 0.8885452
augmentation part -8.2207678 magnetization 6.6377071
Broyden mixing:
rms(total) = 0.49594E+02 rms(broyden)= 0.49594E+02
rms(prec ) = 0.49655E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1728
1.1012 1.1012 0.8478 0.5550 0.5550 0.5093 0.5093 0.4361 0.4361 0.3275
0.2512 0.2512 0.1445 0.1445 0.1260 0.1260 0.0853 0.0269 0.0098 0.0098
0.0062 0.0063 0.0063 0.0050 0.0031 0.0028 0.0028 0.0028 0.0020 0.0020
0.0013 0.0013 0.0013 0.0009 0.0008 0.0008 0.0007 0.0007 0.0004 0.0004
0.0001 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.22343070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.35222311
PAW double counting = 12849.42925844 -12291.13621043
entropy T*S EENTRO = 0.01952396
eigenvalues EBANDS = -1046313.40238835
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1045729.03002832 eV
energy without entropy = -1045729.04955228 energy(sigma->0) = -1045729.03653631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 2211
total energy-change (2. order) :-0.2899978E+06 (-0.9503232E+06)
number of electron 132.7209313 magnetization 0.8420762
augmentation part -7.7930541 magnetization 2.3930299
Broyden mixing:
rms(total) = 0.63728E+02 rms(broyden)= 0.63728E+02
rms(prec ) = 0.63785E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1624
0.9792 0.9792 0.9517 0.5446 0.5446 0.4811 0.4811 0.4076 0.3350 0.2410
0.1459 0.1459 0.0825 0.0825 0.0305 0.0091 0.0091 0.0058 0.0058 0.0042
0.0042 0.0042 0.0042 0.0027 0.0027 0.0024 0.0024 0.0018 0.0014 0.0014
0.0008 0.0007 0.0007 0.0006 0.0006 0.0002 0.0001 0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.57090468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.05344642
PAW double counting = 12865.43848509 -12307.15513425
entropy T*S EENTRO = 0.00178028
eigenvalues EBANDS = -1336313.16372680
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335726.86750492 eV
energy without entropy = -1335726.86928520 energy(sigma->0) = -1335726.86809834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 2127
total energy-change (2. order) : 0.8984102E+06 (-0.2417760E+06)
number of electron 132.0122108 magnetization 0.8670426
augmentation part -7.9744947 magnetization 0.6821710
Broyden mixing:
rms(total) = 0.45663E+02 rms(broyden)= 0.45663E+02
rms(prec ) = 0.45740E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1586
0.9780 0.9780 0.9537 0.5425 0.5425 0.4849 0.4849 0.4045 0.3344 0.2409
0.1461 0.1461 0.0826 0.0826 0.0305 0.0090 0.0090 0.0060 0.0060 0.0049
0.0049 0.0042 0.0042 0.0025 0.0025 0.0022 0.0020 0.0020 0.0017 0.0017
0.0014 0.0014 0.0008 0.0007 0.0007 0.0002 0.0002 0.0002 0.0000 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.44409400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.81836976
PAW double counting = 12873.06271531 -12314.80138083
entropy T*S EENTRO = -0.00298604
eigenvalues EBANDS = -437901.33704500
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -437316.70571847 eV
energy without entropy = -437316.70273242 energy(sigma->0) = -437316.70472312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) : 0.1394665E+06 (-0.2332359E+06)
number of electron 129.6115521 magnetization 0.8667079
augmentation part -7.7797937 magnetization 2.2115667
Broyden mixing:
rms(total) = 0.49336E+02 rms(broyden)= 0.49336E+02
rms(prec ) = 0.49425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1551
0.9797 0.9797 0.9540 0.5360 0.5360 0.4916 0.4916 0.4040 0.3346 0.2408
0.1456 0.1456 0.0825 0.0825 0.0302 0.0097 0.0097 0.0070 0.0070 0.0067
0.0067 0.0058 0.0048 0.0048 0.0029 0.0029 0.0026 0.0017 0.0014 0.0014
0.0014 0.0014 0.0009 0.0009 0.0009 0.0005 0.0002 0.0002 0.0002 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.16451462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.66351169
PAW double counting = 12864.81546443 -12306.48103282
entropy T*S EENTRO = 0.01001180
eigenvalues EBANDS = -298434.40048357
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297850.24862461 eV
energy without entropy = -297850.25863641 energy(sigma->0) = -297850.25196188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.8357562E+06 (-0.1014889E+07)
number of electron 130.6483968 magnetization 0.8644796
augmentation part -7.6135563 magnetization 1.3167475
Broyden mixing:
rms(total) = 0.71867E+02 rms(broyden)= 0.71867E+02
rms(prec ) = 0.71933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1518
0.9854 0.9854 0.9493 0.5473 0.5473 0.4820 0.4820 0.4047 0.3351 0.2405
0.1452 0.1452 0.0828 0.0828 0.0304 0.0095 0.0095 0.0069 0.0069 0.0067
0.0067 0.0057 0.0046 0.0046 0.0035 0.0026 0.0026 0.0016 0.0014 0.0014
0.0014 0.0014 0.0010 0.0010 0.0008 0.0006 0.0006 0.0004 0.0002 0.0001
0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.17651844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -265.47874458
PAW double counting = 12863.92616370 -12305.59182063
entropy T*S EENTRO = -0.00600757
eigenvalues EBANDS = -1134187.72493700
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1133606.41642266 eV
energy without entropy = -1133606.41041509 energy(sigma->0) = -1133606.41442013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 2133
total energy-change (2. order) :-0.1310170E+08 (-0.1346518E+08)
number of electron 134.3206603 magnetization 0.9401454
augmentation part -7.4542138 magnetization 6.9647516
Broyden mixing:
rms(total) = 0.88999E+02 rms(broyden)= 0.88999E+02
rms(prec ) = 0.89057E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1484
0.9854 0.9854 0.9525 0.5464 0.5464 0.4837 0.4837 0.3979 0.3348 0.2412
0.1449 0.1449 0.0828 0.0828 0.0312 0.0089 0.0089 0.0066 0.0066 0.0062
0.0062 0.0061 0.0061 0.0054 0.0026 0.0027 0.0022 0.0022 0.0022 0.0022
0.0019 0.0013 0.0013 0.0009 0.0009 0.0009 0.0006 0.0004 0.0004 0.0001
0.0002 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.23494103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.27695382
PAW double counting = 12869.84516128 -12311.48822597
entropy T*S EENTRO = 0.01490360
eigenvalues EBANDS = -14235885.44877443
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14235301.95338850 eV
energy without entropy =-14235301.96829211 energy(sigma->0) =-14235301.95835637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.2509776E+07 (-0.1542242E+08)
number of electron 135.9142811 magnetization 0.9428087
augmentation part -7.5812495 magnetization 15.6850316
Broyden mixing:
rms(total) = 0.12946E+03 rms(broyden)= 0.12946E+03
rms(prec ) = 0.12952E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1283
0.9495 0.9495 0.7497 0.6062 0.4491 0.3317 0.3317 0.1984 0.1453 0.1453
0.0846 0.0846 0.0187 0.0093 0.0082 0.0082 0.0084 0.0084 0.0072 0.0049
0.0049 0.0044 0.0032 0.0032 0.0023 0.0023 0.0016 0.0013 0.0024 0.0017
0.0017 0.0007 0.0007 0.0010 0.0010 0.0007 0.0000 0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12588.41481301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -259.89919083
PAW double counting = 12874.95921312 -12316.58335318
entropy T*S EENTRO = 0.01410901
eigenvalues EBANDS = -16745665.77973707
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16745078.06833010 eV
energy without entropy =-16745078.08243911 energy(sigma->0) =-16745078.07303310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) : 0.1464544E+08 (-0.1798627E+07)
number of electron 137.0640390 magnetization 0.9455865
augmentation part -7.8073368 magnetization 13.1310642
Broyden mixing:
rms(total) = 0.12694E+03 rms(broyden)= 0.12694E+03
rms(prec ) = 0.12699E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1256
0.9493 0.9493 0.7495 0.6089 0.4485 0.3322 0.3322 0.2034 0.1440 0.1440
0.0851 0.0851 0.0188 0.0094 0.0097 0.0097 0.0095 0.0095 0.0071 0.0041
0.0041 0.0038 0.0038 0.0037 0.0037 0.0034 0.0034 0.0032 0.0032 0.0024
0.0014 0.0013 0.0013 0.0009 0.0009 0.0009 0.0001 0.0000 0.0002 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.00361428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.84644276
PAW double counting = 12863.69392210 -12305.16341397
entropy T*S EENTRO = -0.01229360
eigenvalues EBANDS = -2100232.62783974
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2099641.32424039 eV
energy without entropy = -2099641.31194678 energy(sigma->0) = -2099641.32014252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 2241
total energy-change (2. order) :-0.2150850E+07 (-0.3316947E+07)
number of electron 135.5896792 magnetization 0.9401392
augmentation part -7.6319528 magnetization 4.2519132
Broyden mixing:
rms(total) = 0.71353E+02 rms(broyden)= 0.71353E+02
rms(prec ) = 0.71407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1228
0.9489 0.9489 0.7460 0.6105 0.4495 0.3330 0.3330 0.2031 0.1440 0.1440
0.0863 0.0863 0.0200 0.0110 0.0110 0.0099 0.0098 0.0098 0.0058 0.0058
0.0042 0.0042 0.0041 0.0041 0.0036 0.0036 0.0031 0.0031 0.0023 0.0025
0.0014 0.0013 0.0013 0.0009 0.0009 0.0008 0.0002 0.0003 0.0000 0.0001
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.13653905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.22847065
PAW double counting = 12864.70464178 -12306.17314904
entropy T*S EENTRO = -0.00471119
eigenvalues EBANDS = -4251083.85167301
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4250491.05445929 eV
energy without entropy = -4250491.04974810 energy(sigma->0) = -4250491.05288889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) : 0.1844866E+07 (-0.5416301E+06)
number of electron 136.4311429 magnetization 0.9972535
augmentation part -7.2867677 magnetization 14.6321163
Broyden mixing:
rms(total) = 0.93431E+02 rms(broyden)= 0.93431E+02
rms(prec ) = 0.93514E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1202
0.9497 0.9497 0.7488 0.6101 0.4478 0.3340 0.3340 0.2041 0.1434 0.1434
0.0863 0.0863 0.0191 0.0114 0.0114 0.0100 0.0096 0.0096 0.0076 0.0063
0.0063 0.0042 0.0042 0.0039 0.0039 0.0030 0.0030 0.0029 0.0029 0.0023
0.0013 0.0013 0.0011 0.0010 0.0010 0.0010 0.0006 0.0006 0.0004 0.0002
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12586.77187554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.28992345
PAW double counting = 12877.48758008 -12318.93561632
entropy T*S EENTRO = 0.00795568
eigenvalues EBANDS = -2406216.12931423
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2405624.99575191 eV
energy without entropy = -2405625.00370760 energy(sigma->0) = -2405624.99840381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 3060
total energy-change (2. order) : 0.7524914E+06 (-0.6321090E+06)
number of electron 139.9913667 magnetization 0.9341780
augmentation part -6.5738949 magnetization 22.1666434
Broyden mixing:
rms(total) = 0.11964E+03 rms(broyden)= 0.11959E+03
rms(prec ) = 0.11995E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1178
0.9460 0.9460 0.7485 0.6163 0.4485 0.3350 0.3350 0.2026 0.1449 0.1449
0.0871 0.0871 0.0211 0.0109 0.0109 0.0100 0.0095 0.0095 0.0068 0.0068
0.0067 0.0059 0.0059 0.0041 0.0041 0.0042 0.0042 0.0031 0.0031 0.0021
0.0021 0.0026 0.0013 0.0014 0.0014 0.0008 0.0009 0.0009 0.0009 0.0001
0.0000 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.98719381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.16099792
PAW double counting = 12924.79324108 -12346.46273599
entropy T*S EENTRO = -0.00112789
eigenvalues EBANDS = -1653744.39926187
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1653133.58263452 eV
energy without entropy = -1653133.58150663 energy(sigma->0) = -1653133.58225856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 2094
total energy-change (2. order) :-0.2859875E+06 (-0.6747697E+06)
number of electron 142.7753904 magnetization 0.9093557
augmentation part -7.0928422 magnetization 10.6485812
Broyden mixing:
rms(total) = 0.80646E+02 rms(broyden)= 0.80602E+02
rms(prec ) = 0.80668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0938
0.8906 0.8906 0.6056 0.4250 0.2437 0.1756 0.1756 0.0869 0.0617 0.0617
0.0136 0.0102 0.0091 0.0091 0.0086 0.0086 0.0084 0.0084 0.0074 0.0074
0.0053 0.0053 0.0049 0.0049 0.0033 0.0033 0.0028 0.0028 0.0015 0.0009
0.0014 0.0014 0.0012 0.0010 0.0010 0.0006 0.0002 0.0002 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12590.79416125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.45439042
PAW double counting = 12839.09169929 -12280.89261098
entropy T*S EENTRO = -0.00414747
eigenvalues EBANDS = -1939725.68300282
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1939121.10117177 eV
energy without entropy = -1939121.09702430 energy(sigma->0) = -1939121.09978928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 2448
total energy-change (2. order) :-0.3676836E+07 (-0.1913016E+07)
number of electron 139.7304244 magnetization 1.0264713
augmentation part -6.7930143 magnetization 19.0762236
Broyden mixing:
rms(total) = 0.80106E+02 rms(broyden)= 0.80105E+02
rms(prec ) = 0.80194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0919
0.8902 0.8902 0.6054 0.4247 0.2447 0.1754 0.1754 0.0870 0.0619 0.0619
0.0134 0.0116 0.0116 0.0115 0.0112 0.0112 0.0102 0.0093 0.0093 0.0061
0.0061 0.0054 0.0054 0.0045 0.0045 0.0027 0.0025 0.0025 0.0016 0.0016
0.0011 0.0011 0.0011 0.0011 0.0012 0.0009 0.0009 0.0007 0.0000 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12585.66591038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.85137943
PAW double counting = 12874.46468267 -12316.00930464
entropy T*S EENTRO = 0.01335028
eigenvalues EBANDS = -5616561.86235179
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5615957.27547142 eV
energy without entropy = -5615957.28882169 energy(sigma->0) = -5615957.27992151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 2361
total energy-change (2. order) : 0.1823499E+07 (-0.8287019E+06)
number of electron 137.8548128 magnetization 1.0278652
augmentation part -6.6832537 magnetization 15.6759785
Broyden mixing:
rms(total) = 0.75971E+02 rms(broyden)= 0.75971E+02
rms(prec ) = 0.76074E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0903
0.8894 0.8894 0.6066 0.4243 0.2430 0.1763 0.1763 0.0873 0.0623 0.0623
0.0176 0.0145 0.0145 0.0139 0.0128 0.0128 0.0111 0.0111 0.0080 0.0070
0.0070 0.0052 0.0052 0.0049 0.0046 0.0031 0.0031 0.0033 0.0023 0.0023
0.0015 0.0009 0.0015 0.0015 0.0012 0.0010 0.0010 0.0007 0.0003 0.0003
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.76709610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -251.82257418
PAW double counting = 12961.15066325 -12402.63787235
entropy T*S EENTRO = 0.00317958
eigenvalues EBANDS = -3793055.27815166
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3792458.71640959 eV
energy without entropy = -3792458.71958917 energy(sigma->0) = -3792458.71746945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) :-0.7100186E+07 (-0.2652509E+07)
number of electron 136.6296405 magnetization 1.0234264
augmentation part -6.6706462 magnetization 19.7279154
Broyden mixing:
rms(total) = 0.95496E+02 rms(broyden)= 0.95496E+02
rms(prec ) = 0.95586E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0882
0.8888 0.8888 0.6079 0.4241 0.2437 0.1759 0.1759 0.0900 0.0620 0.0620
0.0175 0.0147 0.0147 0.0139 0.0128 0.0128 0.0110 0.0110 0.0081 0.0068
0.0068 0.0053 0.0053 0.0049 0.0046 0.0029 0.0029 0.0023 0.0023 0.0024
0.0014 0.0017 0.0017 0.0009 0.0013 0.0011 0.0007 0.0007 0.0002 0.0002
0.0002 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.86323339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.98358125
PAW double counting = 12964.48527957 -12406.00694220
entropy T*S EENTRO = -0.02889241
eigenvalues EBANDS = -10893237.84540721
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10892644.60733503 eV
energy without entropy =-10892644.57844262 energy(sigma->0) =-10892644.59770423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2367
total energy-change (2. order) : 0.7132363E+07 (-0.1620148E+07)
number of electron 136.7914479 magnetization 1.0549081
augmentation part -6.6767391 magnetization 18.6204625
Broyden mixing:
rms(total) = 0.87893E+02 rms(broyden)= 0.87893E+02
rms(prec ) = 0.87998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0862
0.8887 0.8887 0.6082 0.4243 0.2442 0.1759 0.1759 0.0899 0.0620 0.0620
0.0174 0.0146 0.0146 0.0138 0.0113 0.0113 0.0108 0.0108 0.0102 0.0067
0.0067 0.0051 0.0051 0.0048 0.0048 0.0040 0.0028 0.0028 0.0023 0.0023
0.0017 0.0019 0.0019 0.0011 0.0011 0.0011 0.0012 0.0008 0.0008 0.0003
0.0003 0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12587.84800971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.82034172
PAW double counting = 12963.17100596 -12404.68069584
entropy T*S EENTRO = 0.00167308
eigenvalues EBANDS = -3760872.75997856
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3760281.30090492 eV
energy without entropy = -3760281.30257800 energy(sigma->0) = -3760281.30146262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 2403
total energy-change (2. order) : 0.8690177E+05 (-0.2686816E+07)
number of electron 137.5408536 magnetization 0.7842289
augmentation part -6.9989180 magnetization 16.6317935
Broyden mixing:
rms(total) = 0.11628E+03 rms(broyden)= 0.11628E+03
rms(prec ) = 0.11635E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0486
1.0550 0.2823 0.2823 0.0733 0.0733 0.0154 0.0154 0.0142 0.0142 0.0139
0.0096 0.0096 0.0094 0.0083 0.0083 0.0073 0.0053 0.0053 0.0055 0.0047
0.0047 0.0043 0.0022 0.0022 0.0021 0.0021 0.0020 0.0020 0.0017 0.0017
0.0017 0.0009 0.0014 0.0008 0.0008 0.0007 0.0004 0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12589.29646312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.60055153
PAW double counting = 12959.40794043 -12401.27453075
entropy T*S EENTRO = 0.00947885
eigenvalues EBANDS = -3673969.40722931
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3673379.52591357 eV
energy without entropy = -3673379.53539242 energy(sigma->0) = -3673379.52907318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) :-0.5638541E+07 (-0.6853038E+07)
number of electron 137.0724514 magnetization 0.7988060
augmentation part -6.7303218 magnetization 17.3776628
Broyden mixing:
rms(total) = 0.12014E+03 rms(broyden)= 0.12014E+03
rms(prec ) = 0.12023E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0476
1.0584 0.2829 0.2829 0.0733 0.0733 0.0155 0.0155 0.0136 0.0137 0.0137
0.0098 0.0094 0.0094 0.0082 0.0082 0.0070 0.0062 0.0053 0.0053 0.0045
0.0045 0.0043 0.0024 0.0024 0.0024 0.0024 0.0022 0.0021 0.0021 0.0015
0.0014 0.0012 0.0012 0.0011 0.0011 0.0009 0.0003 0.0003 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12586.48581881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.45046207
PAW double counting = 12817.76519000 -12258.43152161
entropy T*S EENTRO = -0.00670697
eigenvalues EBANDS = -9312515.08426264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9311920.05814024 eV
energy without entropy = -9311920.05143327 energy(sigma->0) = -9311920.05590459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.3314931E+07 (-0.4723402E+07)
number of electron 136.0602494 magnetization 0.7957904
augmentation part -6.8127879 magnetization 13.0557861
Broyden mixing:
rms(total) = 0.10863E+03 rms(broyden)= 0.10863E+03
rms(prec ) = 0.10872E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0466
1.0586 0.2827 0.2827 0.0734 0.0734 0.0155 0.0155 0.0138 0.0138 0.0123
0.0123 0.0091 0.0091 0.0083 0.0083 0.0071 0.0058 0.0053 0.0053 0.0043
0.0048 0.0048 0.0045 0.0045 0.0022 0.0022 0.0020 0.0020 0.0019 0.0019
0.0016 0.0015 0.0015 0.0013 0.0010 0.0010 0.0008 0.0006 0.0003 0.0003
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12586.88982592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.08732440
PAW double counting = 12812.50226234 -12255.84967354
entropy T*S EENTRO = -0.00304201
eigenvalues EBANDS = -5997580.38237128
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5996989.07453294 eV
energy without entropy = -5996989.07149093 energy(sigma->0) = -5996989.07351894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 2409
total energy-change (2. order) :-0.1325044E+07 (-0.6185457E+07)
number of electron 135.9122591 magnetization 0.8026672
augmentation part -6.6463564 magnetization 19.7069360
Broyden mixing:
rms(total) = 0.12637E+03 rms(broyden)= 0.12637E+03
rms(prec ) = 0.12648E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0458
1.0589 0.2826 0.2826 0.0733 0.0733 0.0154 0.0154 0.0141 0.0141 0.0120
0.0120 0.0108 0.0108 0.0078 0.0078 0.0077 0.0077 0.0075 0.0054 0.0054
0.0051 0.0051 0.0045 0.0038 0.0033 0.0033 0.0025 0.0025 0.0024 0.0024
0.0015 0.0018 0.0016 0.0016 0.0011 0.0008 0.0012 0.0006 0.0006 0.0006
0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12585.72733913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.46989747
PAW double counting = 12830.99994739 -12273.44441950
entropy T*S EENTRO = -0.02507826
eigenvalues EBANDS = -7322624.97906760
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7322033.01041270 eV
energy without entropy = -7322032.98533444 energy(sigma->0) = -7322033.00205328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 2295
total energy-change (2. order) :-0.9635501E+05 (-0.6875672E+07)
number of electron 136.2234743 magnetization 0.8034669
augmentation part -6.8976256 magnetization 12.2669052
Broyden mixing:
rms(total) = 0.12650E+03 rms(broyden)= 0.12650E+03
rms(prec ) = 0.12658E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0450
1.0593 0.2824 0.2824 0.0731 0.0731 0.0152 0.0152 0.0145 0.0145 0.0134
0.0106 0.0106 0.0098 0.0096 0.0096 0.0086 0.0086 0.0073 0.0054 0.0054
0.0056 0.0056 0.0043 0.0041 0.0031 0.0031 0.0031 0.0029 0.0029 0.0025
0.0025 0.0015 0.0020 0.0012 0.0014 0.0014 0.0009 0.0009 0.0008 0.0008
0.0002 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12585.25328751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.67827459
PAW double counting = 12830.51378909 -12272.86576328
entropy T*S EENTRO = 0.00397941
eigenvalues EBANDS = -7418980.37825841
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7418388.02237341 eV
energy without entropy = -7418388.02635283 energy(sigma->0) = -7418388.02369989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) : 0.3869150E+07 (-0.2256665E+07)
number of electron 136.8119056 magnetization 0.9084359
augmentation part -6.9847904 magnetization 24.6819674
Broyden mixing:
rms(total) = 0.13385E+03 rms(broyden)= 0.13385E+03
rms(prec ) = 0.13395E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0108
0.2165 0.0160 0.0160 0.0149 0.0149 0.0154 0.0109 0.0109 0.0102 0.0095
0.0095 0.0081 0.0081 0.0070 0.0055 0.0055 0.0050 0.0050 0.0046 0.0046
0.0038 0.0037 0.0030 0.0030 0.0030 0.0030 0.0021 0.0021 0.0015 0.0020
0.0009 0.0012 0.0012 0.0014 0.0007 0.0007 0.0006 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12586.15974122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25083245
PAW double counting = 12833.03981189 -12275.34545488
entropy T*S EENTRO = 0.01065526
eigenvalues EBANDS = -3549829.51931732
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3549237.58943687 eV
energy without entropy = -3549237.60009212 energy(sigma->0) = -3549237.59298862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2706
total energy-change (2. order) :-0.4341042E+06 (-0.1974317E+07)
number of electron 142.7561507 magnetization 0.8615350
augmentation part -7.1608627 magnetization 11.2645974
Broyden mixing:
rms(total) = 0.20670E+03 rms(broyden)= 0.20666E+03
rms(prec ) = 0.20684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0113
0.2441 0.0162 0.0162 0.0152 0.0152 0.0150 0.0109 0.0109 0.0106 0.0094
0.0094 0.0081 0.0081 0.0071 0.0055 0.0055 0.0051 0.0051 0.0043 0.0043
0.0039 0.0032 0.0032 0.0037 0.0037 0.0023 0.0023 0.0025 0.0022 0.0022
0.0015 0.0014 0.0014 0.0009 0.0009 0.0006 0.0007 0.0007 0.0002 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12585.37875277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.56964850
PAW double counting = 12872.53225454 -12310.50694808
entropy T*S EENTRO = 0.04026127
eigenvalues EBANDS = -3983940.56964539
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3983341.81703707 eV
energy without entropy = -3983341.85729833 energy(sigma->0) = -3983341.83045749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 2301
total energy-change (2. order) :-0.1198231E+07 (-0.3553942E+07)
number of electron 140.8067839 magnetization 0.8624450
augmentation part -7.1947789 magnetization 11.1563423
Broyden mixing:
rms(total) = 0.13523E+03 rms(broyden)= 0.13519E+03
rms(prec ) = 0.13528E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0112
0.2447 0.0162 0.0162 0.0143 0.0143 0.0150 0.0109 0.0109 0.0089 0.0089
0.0085 0.0079 0.0079 0.0081 0.0081 0.0075 0.0057 0.0057 0.0052 0.0052
0.0043 0.0043 0.0038 0.0038 0.0030 0.0030 0.0024 0.0024 0.0023 0.0023
0.0015 0.0020 0.0009 0.0012 0.0012 0.0010 0.0010 0.0006 0.0002 0.0002
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12585.92812843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -230.91029415
PAW double counting = 12831.43910165 -12272.98999974
entropy T*S EENTRO = 0.00455627
eigenvalues EBANDS = -5182192.15402738
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5181572.90334992 eV
energy without entropy = -5181572.90790619 energy(sigma->0) = -5181572.90486868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.9772566E+07 (-0.7352078E+07)
number of electron 140.3782307 magnetization 0.8622833
augmentation part -7.0781586 magnetization 26.3758730
Broyden mixing:
rms(total) = 0.21896E+03 rms(broyden)= 0.21896E+03
rms(prec ) = 0.21904E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0110
0.2451 0.0162 0.0162 0.0150 0.0144 0.0144 0.0105 0.0105 0.0094 0.0094
0.0089 0.0089 0.0085 0.0075 0.0070 0.0070 0.0059 0.0059 0.0058 0.0058
0.0043 0.0043 0.0038 0.0038 0.0030 0.0030 0.0025 0.0025 0.0024 0.0024
0.0021 0.0015 0.0012 0.0012 0.0012 0.0008 0.0006 0.0006 0.0006 0.0002
0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9097.54765417
-Hartree energ DENC = -12583.23911584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.48487602
PAW double counting = 12834.58040567 -12276.13049633
entropy T*S EENTRO = 0.02100110
eigenvalues EBANDS = -14954743.26913882
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14954138.88677838 eV
energy without entropy =-14954138.90777948 energy(sigma->0) =-14954138.89377874
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----------------------------------------- Iteration 1( 109) ---------------------------------------
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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 = 7 2 12 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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