vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.02 08:17:26
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 0.923 0.528 0.106- 19 2.32 14 2.39 3 2.43
2 0.858 0.235 0.429- 4 2.34 13 2.38 20 2.42
3 0.134 0.450 0.197- 8 2.31 17 2.34 7 2.38 1 2.43
4 0.100 0.287 0.337- 18 2.29 2 2.34 7 2.35 8 2.54
5 0.821 0.333 0.027- 14 2.34 23 2.35 7 2.36 10 2.37
6 0.959 0.423 0.519- 8 2.34 13 2.37 24 2.39 11 2.40 9 2.62
7 0.085 0.335 0.139- 21 2.34 4 2.35 5 2.36 3 2.38
8 0.200 0.407 0.390- 3 2.31 6 2.34 22 2.36 4 2.54
9 0.834 0.547 0.520- 11 2.36 27 2.37 6 2.62
10 0.774 0.245 0.882- 28 2.37 5 2.37 12 2.40 31 2.46
11 0.060 0.511 0.653- 16 2.35 9 2.36 6 2.40 25 2.40
12 0.022 0.207 0.764- 26 2.35 10 2.40 15 2.51
13 0.903 0.312 0.596- 31 2.32 6 2.37 2 2.38 15 2.40
14 0.864 0.444 0.953- 16 2.33 5 2.34 32 2.36 1 2.39
15 0.143 0.324 0.737- 29 2.33 16 2.38 13 2.40 12 2.51 26 2.51
16 0.100 0.435 0.819- 14 2.33 30 2.34 11 2.35 15 2.38
17 0.415 0.470 0.121- 19 2.28 30 2.33 3 2.34 23 2.62
18 0.373 0.284 0.423- 4 2.29 29 2.33 20 2.34
19 0.687 0.478 0.204- 17 2.28 1 2.32 24 2.34
20 0.647 0.313 0.344- 18 2.34 23 2.35 24 2.42 2 2.42
21 0.333 0.322 0.014- 7 2.34 26 2.36 30 2.37 23 2.39
22 0.435 0.436 0.520- 8 2.36 24 2.37 29 2.43 27 2.47 25 2.48
23 0.570 0.352 0.146- 20 2.35 5 2.35 21 2.39 17 2.62
24 0.694 0.430 0.402- 19 2.34 22 2.37 6 2.39 20 2.42
25 0.310 0.552 0.541- 35 1.73 11 2.40 22 2.48 27 2.56
26 0.280 0.235 0.870- 12 2.35 21 2.36 28 2.40 15 2.51
27 0.595 0.519 0.649- 35 1.67 9 2.37 32 2.38 22 2.47 25 2.56
28 0.539 0.210 0.754- 10 2.37 26 2.40 31 2.54
29 0.401 0.327 0.622- 18 2.33 15 2.33 31 2.37 22 2.43
30 0.369 0.430 0.921- 32 2.32 17 2.33 16 2.34 21 2.37
31 0.670 0.328 0.729- 13 2.32 29 2.37 32 2.38 10 2.46 28 2.54
32 0.629 0.439 0.813- 30 2.32 14 2.36 27 2.38 31 2.38
33 0.648 0.687 0.628- 34 0.73
34 0.635 0.694 0.563- 33 0.73
35 0.445 0.580 0.658- 27 1.67 25 1.73
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)
0.923337340 0.528125340 0.106447850
0.857577400 0.234796630 0.429466760
0.133669620 0.450213470 0.197332660
0.099859470 0.286632460 0.336954340
0.821282110 0.333361500 0.026882360
0.958711170 0.422659470 0.518979740
0.084981300 0.334891930 0.138654340
0.199601840 0.406548340 0.389893980
0.834122840 0.546951220 0.520346770
0.774498360 0.244783150 0.881765740
0.060168780 0.511276910 0.653420030
0.021725010 0.206950890 0.764449110
0.903177730 0.311928070 0.595703830
0.864133370 0.443880140 0.952830310
0.143293090 0.324431280 0.736584790
0.100119340 0.435448620 0.818672010
0.414935030 0.469870280 0.120793980
0.373197860 0.283621730 0.422962710
0.687372650 0.477939390 0.204081820
0.647125180 0.313357080 0.343725840
0.332509300 0.322096870 0.014346460
0.434882850 0.436026280 0.520437230
0.569654580 0.352093330 0.146449930
0.694165660 0.430477560 0.402206780
0.309725600 0.551603780 0.541153140
0.279979310 0.234521850 0.870125170
0.595051650 0.518954880 0.649350010
0.539415900 0.210112860 0.754070980
0.400697870 0.326769270 0.621814460
0.368869860 0.430366550 0.920823740
0.670049070 0.328206460 0.729394790
0.629277900 0.439301770 0.812544900
0.648135690 0.686501740 0.628320570
0.635473050 0.693636330 0.562793550
0.444682470 0.580334670 0.658111560
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)
0.92333734 0.52812534 0.10644785
0.85757740 0.23479663 0.42946676
0.13366962 0.45021347 0.19733266
0.09985947 0.28663246 0.33695434
0.82128211 0.33336150 0.02688236
0.95871117 0.42265947 0.51897974
0.08498130 0.33489193 0.13865434
0.19960184 0.40654834 0.38989398
0.83412284 0.54695122 0.52034677
0.77449836 0.24478315 0.88176574
0.06016878 0.51127691 0.65342003
0.02172501 0.20695089 0.76444911
0.90317773 0.31192807 0.59570383
0.86413337 0.44388014 0.95283031
0.14329309 0.32443128 0.73658479
0.10011934 0.43544862 0.81867201
0.41493503 0.46987028 0.12079398
0.37319786 0.28362173 0.42296271
0.68737265 0.47793939 0.20408182
0.64712518 0.31335708 0.34372584
0.33250930 0.32209687 0.01434646
0.43488285 0.43602628 0.52043723
0.56965458 0.35209333 0.14644993
0.69416566 0.43047756 0.40220678
0.30972560 0.55160378 0.54115314
0.27997931 0.23452185 0.87012517
0.59505165 0.51895488 0.64935001
0.53941590 0.21011286 0.75407098
0.40069787 0.32676927 0.62181446
0.36886986 0.43036655 0.92082374
0.67004907 0.32820646 0.72939479
0.62927790 0.43930177 0.81254490
0.64813569 0.68650174 0.62832057
0.63547305 0.69363633 0.56279355
0.44468247 0.58033467 0.65811156
position of ions in cartesian coordinates (Angst):
7.07562637 10.38458137 1.15360303
6.57170137 4.61682962 4.65424294
1.02432367 8.85259248 2.13854534
0.76523310 5.63608272 3.65166179
6.29356694 6.55492051 0.29133112
7.34669957 8.31079542 5.62431838
0.65122020 6.58501351 1.50263313
1.52956886 7.99400066 4.22538243
6.39196674 10.75475653 5.63913324
5.93505838 4.81319556 9.55592458
0.46107938 10.05328901 7.08128275
0.16648092 4.06929605 8.28453376
6.92114126 6.13347283 6.45579729
6.62194043 8.72805958 10.32606981
1.09806928 6.37932470 7.98256088
0.76722451 8.56226976 8.87216143
3.17968863 9.23910630 1.30907577
2.85985252 5.57688244 4.58375686
5.26740535 9.39777002 2.21168774
4.95898497 6.16157160 3.72504630
2.54805202 6.33342296 0.15547632
3.33255077 8.57362835 5.64011358
4.36532001 6.92324636 1.58711597
5.31946087 8.46452331 4.35881945
2.37345825 10.84624029 5.86461728
2.14550945 4.61142659 9.42977270
4.55994030 10.20426170 7.03717489
4.13359798 4.13147018 8.17206327
3.07058785 6.42529683 6.73876497
2.82668662 8.46234051 9.97920628
5.13465303 6.45355644 7.90464098
4.82221948 8.63803463 8.80576034
4.96672861 13.49875236 6.80927338
4.86969353 13.63904052 6.09914003
3.40764624 11.41117865 7.13212608
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 254500. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3168. kBytes
fftplans : 19938. kBytes
grid : 66726. kBytes
one-center: 215. kBytes
wavefun : 134453. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1360
Maximum index for augmentation-charges 1461 (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) : 0.6004271E+03 (-0.3892192E+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 = 9062.51367815
-Hartree energ DENC = -12342.46428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01034719
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01037172
eigenvalues EBANDS = -197.05967906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.42705839 eV
energy without entropy = 600.43743011 energy(sigma->0) = 600.43051563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.6889315E+03 (-0.6535137E+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 = 9062.51367815
-Hartree energ DENC = -12342.46428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01034719
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01238131
eigenvalues EBANDS = -885.98914777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.50441991 eV
energy without entropy = -88.49203861 energy(sigma->0) = -88.50029281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2109
total energy-change (2. order) :-0.7382648E+02 (-0.7208803E+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 = 9062.51367815
-Hartree energ DENC = -12342.46428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01034719
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01853793
eigenvalues EBANDS = -959.80947550
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.33090426 eV
energy without entropy = -162.31236633 energy(sigma->0) = -162.32472495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.2994448E+01 (-0.2975039E+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 = 9062.51367815
-Hartree energ DENC = -12342.46428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01034719
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02040935
eigenvalues EBANDS = -962.80205228
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.32535247 eV
energy without entropy = -165.30494311 energy(sigma->0) = -165.31854935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2397
total energy-change (2. order) :-0.1448007E+00 (-0.1447127E+00)
number of electron 136.0000029 magnetization 30.3197597
augmentation part -6.9877452 magnetization 26.9329558
Broyden mixing:
rms(total) = 0.25335E+01 rms(broyden)= 0.25333E+01
rms(prec ) = 0.26680E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12342.46428999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.01034719
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.02037891
eigenvalues EBANDS = -962.94688344
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.47015318 eV
energy without entropy = -165.44977428 energy(sigma->0) = -165.46336022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2370
total energy-change (2. order) :-0.9223164E+04 (-0.8748620E+04)
number of electron 136.0000010 magnetization 30.1100591
augmentation part -6.8956972 magnetization 21.6840308
Broyden mixing:
rms(total) = 0.77541E+01 rms(broyden)= 0.76513E+01
rms(prec ) = 0.79149E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0401
0.0401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12448.01182526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -246.02547660
PAW double counting = 6206.78631114 -5648.51609809
entropy T*S EENTRO = 0.00949751
eigenvalues EBANDS = -10095.47818358
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9388.63430905 eV
energy without entropy = -9388.64380656 energy(sigma->0) = -9388.63747489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) : 0.7537898E+03 (-0.8711261E+04)
number of electron 135.9999967 magnetization 30.0013584
augmentation part -7.0265254 magnetization 27.3355409
Broyden mixing:
rms(total) = 0.10501E+02 rms(broyden)= 0.10214E+02
rms(prec ) = 0.10723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0434
0.0434 0.0434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12445.58485830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -240.02473452
PAW double counting = 6452.48703799 -5893.60437863
entropy T*S EENTRO = 0.00520676
eigenvalues EBANDS = -9350.72426935
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8634.84453021 eV
energy without entropy = -8634.84973697 energy(sigma->0) = -8634.84626580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2130
total energy-change (2. order) : 0.8505278E+04 (-0.6859716E+03)
number of electron 136.0000027 magnetization 24.9430962
augmentation part -7.0584143 magnetization 22.9776918
Broyden mixing:
rms(total) = 0.24220E+01 rms(broyden)= 0.17380E+01
rms(prec ) = 0.17837E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3505
0.9599 0.0540 0.0377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12443.48504379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.33839817
PAW double counting = 6616.08901764 -6056.41886120
entropy T*S EENTRO = -0.01626131
eigenvalues EBANDS = -851.99863145
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.56671245 eV
energy without entropy = -129.55045113 energy(sigma->0) = -129.56129201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.6281931E+01 (-0.8156466E+01)
number of electron 136.0000027 magnetization 20.5176876
augmentation part -7.0565939 magnetization 18.0232448
Broyden mixing:
rms(total) = 0.11571E+01 rms(broyden)= 0.11061E+01
rms(prec ) = 0.11325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.4099 0.6040 0.0524 0.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12495.76230650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.88285311
PAW double counting = 10087.50566254 -9527.77246404
entropy T*S EENTRO = -0.01615578
eigenvalues EBANDS = -804.52199264
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -135.84864369 eV
energy without entropy = -135.83248791 energy(sigma->0) = -135.84325843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.5831149E+01 (-0.1118318E+01)
number of electron 136.0000029 magnetization 16.4289348
augmentation part -6.9862308 magnetization 13.8422873
Broyden mixing:
rms(total) = 0.72167E+00 rms(broyden)= 0.71820E+00
rms(prec ) = 0.73372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
1.9869 0.9784 0.0525 0.0383 0.6077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12536.50158323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -238.90503017
PAW double counting = 12314.44753554 -11756.22788558
entropy T*S EENTRO = -0.01539432
eigenvalues EBANDS = -767.07890126
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.67979317 eV
energy without entropy = -141.66439885 energy(sigma->0) = -141.67466173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2694
total energy-change (2. order) :-0.3573062E+05 (-0.3391713E+05)
number of electron 136.0000009 magnetization 16.3709316
augmentation part -6.8857166 magnetization 28.6697978
Broyden mixing:
rms(total) = 0.74440E+01 rms(broyden)= 0.72847E+01
rms(prec ) = 0.75643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6160
2.0142 0.9723 0.6068 0.0525 0.0383 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12567.88924306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.46529668
PAW double counting = 13340.61154787 -12784.65703093
entropy T*S EENTRO = -0.00750943
eigenvalues EBANDS = -36461.49771867
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35872.30378506 eV
energy without entropy = -35872.29627563 energy(sigma->0) = -35872.30128191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1908
total energy-change (2. order) : 0.3570295E+05 (-0.8127302E+02)
number of electron 135.9999999 magnetization 16.4829541
augmentation part -6.9324847 magnetization 16.9037293
Broyden mixing:
rms(total) = 0.58735E+01 rms(broyden)= 0.58636E+01
rms(prec ) = 0.61402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5307
2.0029 0.9865 0.6056 0.0525 0.0383 0.0148 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12568.26352992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -235.64097931
PAW double counting = 13367.25479279 -12809.45770244
entropy T*S EENTRO = 0.00818126
eigenvalues EBANDS = -765.85949662
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.35726840 eV
energy without entropy = -169.36544966 energy(sigma->0) = -169.35999549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.3197485E+02 (-0.4204125E+03)
number of electron 136.0000028 magnetization 13.7526396
augmentation part -6.9183429 magnetization 13.1454536
Broyden mixing:
rms(total) = 0.15771E+01 rms(broyden)= 0.74056E+00
rms(prec ) = 0.74853E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5388
2.2655 0.8494 0.6614 0.3948 0.0525 0.0383 0.0244 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12568.28873820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -236.12221270
PAW double counting = 13325.24535312 -12767.38303573
entropy T*S EENTRO = -0.00474564
eigenvalues EBANDS = -733.43050591
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.38241921 eV
energy without entropy = -137.37767358 energy(sigma->0) = -137.38083734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.8431680E+01 (-0.6458095E+01)
number of electron 136.0000026 magnetization 11.5356118
augmentation part -6.9640401 magnetization 10.1753458
Broyden mixing:
rms(total) = 0.69487E+00 rms(broyden)= 0.63931E+00
rms(prec ) = 0.64491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5917
2.5470 0.8839 0.8839 0.5134 0.3578 0.0525 0.0383 0.0244 0.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12579.08864493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.96364608
PAW double counting = 14282.43447859 -13724.58510294
entropy T*S EENTRO = -0.01491809
eigenvalues EBANDS = -725.19773177
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -145.81409939 eV
energy without entropy = -145.79918129 energy(sigma->0) = -145.80912669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2541
total energy-change (2. order) :-0.7097938E+05 (-0.6851758E+05)
number of electron 135.9999989 magnetization 11.5081884
augmentation part -6.8066631 magnetization 25.6248498
Broyden mixing:
rms(total) = 0.73771E+01 rms(broyden)= 0.71888E+01
rms(prec ) = 0.74655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
2.5448 0.8830 0.8830 0.5134 0.3587 0.0525 0.0383 0.0244 0.0244 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12583.55457835
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.64694072
PAW double counting = 14333.43552339 -13777.75491769
entropy T*S EENTRO = 0.00315480
eigenvalues EBANDS = -71694.27892022
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71125.19521295 eV
energy without entropy = -71125.19836775 energy(sigma->0) = -71125.19626455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1893
total energy-change (2. order) : 0.7101466E+05 (-0.5372107E+03)
number of electron 136.0000027 magnetization 11.2377247
augmentation part -6.8129316 magnetization 17.6428453
Broyden mixing:
rms(total) = 0.19398E+01 rms(broyden)= 0.14224E+01
rms(prec ) = 0.14453E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4936
2.5861 0.8803 0.8803 0.4465 0.4465 0.0525 0.0383 0.0493 0.0244 0.0244
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12583.95455653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.90333351
PAW double counting = 14340.63520734 -13782.75421335
entropy T*S EENTRO = -0.01744162
eigenvalues EBANDS = -687.14148418
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.53435601 eV
energy without entropy = -110.51691440 energy(sigma->0) = -110.52854214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2118
total energy-change (2. order) :-0.3943338E+02 (-0.2299038E+02)
number of electron 136.0000027 magnetization 8.4744009
augmentation part -6.8866060 magnetization 8.5947335
Broyden mixing:
rms(total) = 0.64043E+00 rms(broyden)= 0.58429E+00
rms(prec ) = 0.59254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5698
2.9257 1.1860 0.8202 0.8202 0.5643 0.3161 0.0525 0.0383 0.0643 0.0244
0.0244 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12583.90048625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.26609369
PAW double counting = 14480.90684937 -13922.97495350
entropy T*S EENTRO = 0.00890469
eigenvalues EBANDS = -721.34342452
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -149.96773807 eV
energy without entropy = -149.97664276 energy(sigma->0) = -149.97070630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.1327092E+02 (-0.5229010E+01)
number of electron 136.0000028 magnetization 6.5747279
augmentation part -6.9231720 magnetization 6.2287351
Broyden mixing:
rms(total) = 0.58149E+00 rms(broyden)= 0.57890E+00
rms(prec ) = 0.58408E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6262
3.2212 1.7389 0.8274 0.8274 0.5075 0.5075 0.3039 0.0525 0.0383 0.0658
0.0244 0.0244 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12581.72395153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.48666114
PAW double counting = 14665.86483919 -14107.45825107
entropy T*S EENTRO = -0.00316481
eigenvalues EBANDS = -733.03293451
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.23865802 eV
energy without entropy = -163.23549321 energy(sigma->0) = -163.23760308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2106
total energy-change (2. order) :-0.2507208E+01 (-0.8823917E+00)
number of electron 136.0000027 magnetization 5.4179197
augmentation part -6.9252728 magnetization 5.2986687
Broyden mixing:
rms(total) = 0.51894E+00 rms(broyden)= 0.51875E+00
rms(prec ) = 0.52530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
3.6820 2.2076 0.7499 0.7499 0.8033 0.6549 0.4063 0.3389 0.0525 0.0383
0.0656 0.0244 0.0244 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12580.56706102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.06909335
PAW double counting = 14407.56944225 -13848.92595323
entropy T*S EENTRO = 0.00789649
eigenvalues EBANDS = -734.36256345
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.74586647 eV
energy without entropy = -165.75376296 energy(sigma->0) = -165.74849864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2972487E+00 (-0.1113883E+01)
number of electron 136.0000027 magnetization 5.0484974
augmentation part -6.9258750 magnetization 5.0524109
Broyden mixing:
rms(total) = 0.52204E+00 rms(broyden)= 0.52200E+00
rms(prec ) = 0.53623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
3.8172 2.3801 0.8502 0.8502 0.8492 0.6286 0.5044 0.5044 0.3107 0.0525
0.0383 0.0656 0.0244 0.0244 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12577.20770151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.72962711
PAW double counting = 14044.68751919 -13485.92233318
entropy T*S EENTRO = 0.02125656
eigenvalues EBANDS = -736.49369501
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.04311522 eV
energy without entropy = -166.06437178 energy(sigma->0) = -166.05020074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1998
total energy-change (2. order) :-0.3415671E+01 (-0.6781725E+00)
number of electron 136.0000027 magnetization 4.0156189
augmentation part -6.9236883 magnetization 4.0458488
Broyden mixing:
rms(total) = 0.48859E+00 rms(broyden)= 0.48858E+00
rms(prec ) = 0.49448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
4.2045 3.0510 0.9874 0.9874 0.8721 0.6259 0.5684 0.4894 0.4894 0.3157
0.0525 0.0383 0.0656 0.0244 0.0244 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12572.75094272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.56696868
PAW double counting = 13808.47189060 -13249.70043346
entropy T*S EENTRO = 0.02640377
eigenvalues EBANDS = -743.54020129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.45878594 eV
energy without entropy = -169.48518971 energy(sigma->0) = -169.46758719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1899
total energy-change (2. order) : 0.3828207E+01 (-0.1920639E+02)
number of electron 136.0000024 magnetization 4.0840770
augmentation part -6.9789455 magnetization 2.3552960
Broyden mixing:
rms(total) = 0.96216E+00 rms(broyden)= 0.96192E+00
rms(prec ) = 0.10635E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
4.2465 3.0264 0.9698 0.9698 0.8798 0.5890 0.5890 0.4861 0.4861 0.3160
0.0525 0.0383 0.0656 0.0244 0.0244 0.0425 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12563.83231989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.81499466
PAW double counting = 13266.25311501 -12707.44197197
entropy T*S EENTRO = -0.01181296
eigenvalues EBANDS = -747.38406016
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.63057880 eV
energy without entropy = -165.61876583 energy(sigma->0) = -165.62664114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1863
total energy-change (2. order) :-0.3682688E+01 (-0.1544319E+01)
number of electron 136.0000026 magnetization 3.8712025
augmentation part -6.9299419 magnetization 3.9215631
Broyden mixing:
rms(total) = 0.52001E+00 rms(broyden)= 0.51986E+00
rms(prec ) = 0.53056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7512
4.2740 3.1216 0.8635 0.8635 0.8843 0.8843 0.6746 0.4986 0.4986 0.3868
0.3140 0.0383 0.0525 0.0244 0.0244 0.0656 0.0509 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12564.55809107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.78640612
PAW double counting = 13305.63947504 -12746.89769741
entropy T*S EENTRO = 0.03376129
eigenvalues EBANDS = -750.34577407
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.31326650 eV
energy without entropy = -169.34702778 energy(sigma->0) = -169.32452026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1971
total energy-change (2. order) :-0.2366774E+01 (-0.7354059E+00)
number of electron 136.0000027 magnetization 3.3476525
augmentation part -6.9232478 magnetization 3.3833503
Broyden mixing:
rms(total) = 0.48655E+00 rms(broyden)= 0.48646E+00
rms(prec ) = 0.49085E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8217
5.4713 2.7306 1.2058 1.2058 0.8179 0.8179 0.8069 0.6047 0.5494 0.5494
0.3175 0.2783 0.0383 0.0525 0.0244 0.0244 0.0656 0.0499 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12561.90837355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.10393982
PAW double counting = 13248.10264999 -12689.50817897
entropy T*S EENTRO = 0.03333299
eigenvalues EBANDS = -754.89699730
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.68004082 eV
energy without entropy = -171.71337381 energy(sigma->0) = -171.69115182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1836
total energy-change (2. order) : 0.4343822E+01 (-0.3075180E+01)
number of electron 136.0000026 magnetization 3.3456351
augmentation part -6.9280236 magnetization 3.3514701
Broyden mixing:
rms(total) = 0.54312E+00 rms(broyden)= 0.54299E+00
rms(prec ) = 0.55645E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7809
5.4709 2.7291 1.2113 1.2113 0.8138 0.8138 0.8063 0.6059 0.5496 0.5496
0.3175 0.2786 0.0525 0.0383 0.0656 0.0244 0.0244 0.0499 0.0044 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12558.73523107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.49623926
PAW double counting = 13146.17200800 -12587.59608343
entropy T*S EENTRO = 0.03029211
eigenvalues EBANDS = -753.31243133
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.33621913 eV
energy without entropy = -167.36651125 energy(sigma->0) = -167.34631651
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1902
total energy-change (2. order) :-0.3771621E+01 (-0.1626638E+01)
number of electron 136.0000027 magnetization 3.1705612
augmentation part -6.9247027 magnetization 3.1722862
Broyden mixing:
rms(total) = 0.47048E+00 rms(broyden)= 0.47041E+00
rms(prec ) = 0.47466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8055
5.6908 2.6432 1.5837 1.1206 1.1206 0.8174 0.8174 0.5867 0.5867 0.5326
0.5326 0.3185 0.2812 0.0525 0.0383 0.0656 0.0244 0.0244 0.0274 0.0499
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12558.81142774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.50492762
PAW double counting = 13144.85542399 -12586.33735060
entropy T*S EENTRO = 0.03010423
eigenvalues EBANDS = -756.94112818
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.10784009 eV
energy without entropy = -171.13794432 energy(sigma->0) = -171.11787483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.1255458E+02 (-0.5271664E+01)
number of electron 136.0000016 magnetization 3.1651050
augmentation part -6.8957341 magnetization 3.6259101
Broyden mixing:
rms(total) = 0.16529E+01 rms(broyden)= 0.16405E+01
rms(prec ) = 0.17097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7716
5.7023 2.6266 1.6404 1.1193 1.1193 0.8189 0.8189 0.5857 0.5857 0.5319
0.5319 0.3185 0.2817 0.0383 0.0525 0.0656 0.0244 0.0244 0.0273 0.0499
0.0105 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12556.40046073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.70722471
PAW double counting = 13085.59723353 -12527.04618404
entropy T*S EENTRO = -0.00602035
eigenvalues EBANDS = -771.70123161
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.66242207 eV
energy without entropy = -183.65640172 energy(sigma->0) = -183.66041529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1755
total energy-change (2. order) : 0.1293393E+02 (-0.4245042E+02)
number of electron 136.0000027 magnetization 3.0306536
augmentation part -6.9216971 magnetization 3.0222635
Broyden mixing:
rms(total) = 0.50739E+00 rms(broyden)= 0.48057E+00
rms(prec ) = 0.48489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7668
5.8492 2.5330 1.9993 1.0919 1.0919 0.8179 0.8179 0.6356 0.5558 0.5203
0.5203 0.3334 0.3127 0.2668 0.0525 0.0383 0.0656 0.0244 0.0244 0.0276
0.0499 0.0074 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12556.32751951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.37878332
PAW double counting = 13084.86372361 -12526.30034898
entropy T*S EENTRO = 0.02958355
eigenvalues EBANDS = -759.21661006
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.72848887 eV
energy without entropy = -170.75807242 energy(sigma->0) = -170.73835005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7342604E+00 (-0.3642551E+00)
number of electron 136.0000027 magnetization 2.9332763
augmentation part -6.9247211 magnetization 2.9212500
Broyden mixing:
rms(total) = 0.45237E+00 rms(broyden)= 0.45121E+00
rms(prec ) = 0.45513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7869
6.0589 2.3860 2.3860 1.2627 1.0359 0.8461 0.8461 0.6621 0.6621 0.5701
0.4964 0.4964 0.3128 0.2865 0.2865 0.0383 0.0525 0.0656 0.0244 0.0244
0.0276 0.0499 0.0074 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12555.23043665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.75691311
PAW double counting = 13073.83141373 -12515.26469204
entropy T*S EENTRO = 0.02907008
eigenvalues EBANDS = -760.67265710
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.46274925 eV
energy without entropy = -171.49181933 energy(sigma->0) = -171.47243927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2043
total energy-change (2. order) : 0.9174601E-01 (-0.1874346E-01)
number of electron 136.0000027 magnetization 2.8155531
augmentation part -6.9253938 magnetization 2.7999791
Broyden mixing:
rms(total) = 0.44556E+00 rms(broyden)= 0.44551E+00
rms(prec ) = 0.44979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
6.1236 2.4832 2.4832 1.4360 0.9856 0.9032 0.9032 0.6685 0.6685 0.6093
0.5052 0.5052 0.4999 0.3413 0.3262 0.2890 0.0525 0.0383 0.0656 0.0244
0.0244 0.0276 0.0499 0.0074 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12554.12528336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88023617
PAW double counting = 13061.08929917 -12502.50571552
entropy T*S EENTRO = 0.02885110
eigenvalues EBANDS = -761.57938431
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.37100323 eV
energy without entropy = -171.39985434 energy(sigma->0) = -171.38062027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2019
total energy-change (2. order) :-0.1553912E+00 (-0.7489394E-02)
number of electron 136.0000027 magnetization 2.6924160
augmentation part -6.9255690 magnetization 2.6756712
Broyden mixing:
rms(total) = 0.44019E+00 rms(broyden)= 0.44019E+00
rms(prec ) = 0.44399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8268
6.2538 2.7430 2.7430 1.5296 0.9933 0.8922 0.8922 0.7123 0.7123 0.6389
0.6389 0.5095 0.5095 0.5186 0.3074 0.3050 0.3050 0.0525 0.0383 0.0656
0.0244 0.0244 0.0276 0.0499 0.0074 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.56613555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.96556616
PAW double counting = 13031.64968769 -12473.04295587
entropy T*S EENTRO = 0.02858623
eigenvalues EBANDS = -763.23147659
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.52639442 eV
energy without entropy = -171.55498065 energy(sigma->0) = -171.53592316
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6246193E+02 (-0.8042622E+03)
number of electron 136.0000020 magnetization 2.6937158
augmentation part -7.0266961 magnetization 1.9431290
Broyden mixing:
rms(total) = 0.11235E+01 rms(broyden)= 0.11232E+01
rms(prec ) = 0.14148E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7964
6.2563 2.7379 2.7379 1.5418 0.9880 0.8962 0.8962 0.7247 0.7247 0.6277
0.6277 0.5082 0.5082 0.5158 0.3073 0.3051 0.3051 0.0383 0.0525 0.0656
0.0244 0.0244 0.0499 0.0276 0.0027 0.0013 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.67498122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04720159
PAW double counting = 13041.73129865 -12556.80671469
entropy T*S EENTRO = -0.02219197
eigenvalues EBANDS = -752.76999922
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.98832421 eV
energy without entropy = -233.96613224 energy(sigma->0) = -233.98092688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) : 0.6974497E+02 (-0.5302114E+00)
number of electron 136.0000025 magnetization 2.6955873
augmentation part -6.9403896 magnetization 2.6874574
Broyden mixing:
rms(total) = 0.63043E+00 rms(broyden)= 0.63011E+00
rms(prec ) = 0.64637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
6.2563 2.7378 2.7378 1.5419 0.9880 0.8962 0.8962 0.7247 0.7247 0.6277
0.6277 0.5082 0.5082 0.5158 0.3073 0.3051 0.3051 0.0383 0.0525 0.0656
0.0244 0.0244 0.0499 0.0276 0.0074 0.0013 0.0001 0.0027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.66934533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.98304570
PAW double counting = 13012.88539551 -12454.26915215
entropy T*S EENTRO = 0.02922659
eigenvalues EBANDS = -756.83789536
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -164.24335060 eV
energy without entropy = -164.27257719 energy(sigma->0) = -164.25309279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1953
total energy-change (2. order) :-0.2049174E+01 (-0.1210791E+01)
number of electron 136.0000025 magnetization 2.6675174
augmentation part -6.9391038 magnetization 2.6583647
Broyden mixing:
rms(total) = 0.57107E+00 rms(broyden)= 0.57103E+00
rms(prec ) = 0.59141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
6.3012 2.7328 2.7328 1.6920 1.0035 0.8618 0.8618 0.7352 0.7352 0.6307
0.6307 0.5414 0.5070 0.5070 0.3084 0.3036 0.3036 0.0383 0.0525 0.0656
0.0780 0.0780 0.0244 0.0244 0.0276 0.0499 0.0039 0.0074 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.66360351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.02232587
PAW double counting = 13016.96303784 -12458.36014792
entropy T*S EENTRO = 0.02987947
eigenvalues EBANDS = -758.84083027
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.29252442 eV
energy without entropy = -166.32240388 energy(sigma->0) = -166.30248424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.9111974E+05 (-0.8743645E+05)
number of electron 135.9997678 magnetization 2.6742892
augmentation part -6.5914387 magnetization 3.4919070
Broyden mixing:
rms(total) = 0.10063E+02 rms(broyden)= 0.97410E+01
rms(prec ) = 0.10516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7288
6.3035 2.7452 2.7452 1.6688 1.0171 0.8669 0.8669 0.7393 0.7393 0.6322
0.6322 0.5362 0.5078 0.5078 0.3081 0.3040 0.3040 0.0525 0.0383 0.0656
0.0710 0.0710 0.0244 0.0244 0.0276 0.0499 0.0074 0.0039 0.0017 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.32129434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.05784726
PAW double counting = 13094.65876668 -12439.49720649
entropy T*S EENTRO = -0.02326038
eigenvalues EBANDS = -91975.39403106
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91286.03340701 eV
energy without entropy = -91286.01014663 energy(sigma->0) = -91286.02565355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1794
total energy-change (2. order) : 0.9119671E+05 (-0.2030141E+04)
number of electron 136.0000299 magnetization 2.6682744
augmentation part -6.5797932 magnetization 5.2246908
Broyden mixing:
rms(total) = 0.30504E+01 rms(broyden)= 0.22843E+01
rms(prec ) = 0.23221E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7040
6.3191 2.7484 2.7484 1.5983 1.0116 0.8511 0.8511 0.7385 0.7385 0.6513
0.6513 0.5398 0.5089 0.5089 0.3076 0.3048 0.3048 0.0525 0.0383 0.0656
0.0707 0.0707 0.0244 0.0244 0.0499 0.0276 0.0039 0.0074 0.0028 0.0028
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12553.10857600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.05816150
PAW double counting = 13005.58864062 -12448.14260255
entropy T*S EENTRO = -0.01080447
eigenvalues EBANDS = -686.19728907
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.32732712 eV
energy without entropy = -89.31652266 energy(sigma->0) = -89.32372563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2304
total energy-change (2. order) :-0.7278097E+02 (-0.4949610E+02)
number of electron 136.0000082 magnetization 2.3694264
augmentation part -6.8169758 magnetization 2.3657512
Broyden mixing:
rms(total) = 0.74926E+00 rms(broyden)= 0.62993E+00
rms(prec ) = 0.64116E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6833
6.3253 2.7465 2.7465 1.5928 1.0130 0.8483 0.8483 0.7404 0.7404 0.6590
0.6590 0.5091 0.5091 0.5381 0.3076 0.3048 0.3048 0.0727 0.0727 0.0656
0.0525 0.0383 0.0244 0.0244 0.0499 0.0276 0.0155 0.0155 0.0074 0.0039
0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.51769978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.39095097
PAW double counting = 13070.60078521 -12511.98276464
entropy T*S EENTRO = 0.02778727
eigenvalues EBANDS = -755.44692203
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.10829911 eV
energy without entropy = -162.13608638 energy(sigma->0) = -162.11756153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) :-0.2000109E+02 (-0.1308802E+02)
number of electron 136.0000025 magnetization 2.2767329
augmentation part -6.8995070 magnetization 2.2427977
Broyden mixing:
rms(total) = 0.96368E+00 rms(broyden)= 0.95675E+00
rms(prec ) = 0.98048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6678
6.3191 2.7508 2.7508 1.6100 1.0083 0.8361 0.8361 0.7165 0.7165 0.6687
0.6687 0.5376 0.5144 0.5144 0.3089 0.3025 0.3025 0.1287 0.0837 0.0837
0.0276 0.0383 0.0244 0.0244 0.0656 0.0525 0.0423 0.0423 0.0499 0.0039
0.0074 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12549.57079478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.11216904
PAW double counting = 13354.17183282 -12795.94839585
entropy T*S EENTRO = 0.02480601
eigenvalues EBANDS = -776.27613881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -182.10939381 eV
energy without entropy = -182.13419982 energy(sigma->0) = -182.11766248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.6291325E+02 (-0.3417167E+02)
number of electron 136.0000016 magnetization 2.2848058
augmentation part -6.8770811 magnetization 3.2131358
Broyden mixing:
rms(total) = 0.60959E+01 rms(broyden)= 0.60107E+01
rms(prec ) = 0.62735E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
6.3132 2.7694 2.7694 1.6005 0.9996 0.8388 0.8388 0.7390 0.7390 0.6588
0.6588 0.5375 0.5143 0.5143 0.3085 0.3032 0.3032 0.1420 0.0883 0.0883
0.0525 0.0656 0.0383 0.0276 0.0244 0.0244 0.0461 0.0461 0.0499 0.0295
0.0039 0.0074 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12550.09880821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.04386446
PAW double counting = 13392.13514501 -12834.08766376
entropy T*S EENTRO = -0.00774503
eigenvalues EBANDS = -838.52117047
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -245.02264108 eV
energy without entropy = -245.01489604 energy(sigma->0) = -245.02005940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1989
total energy-change (2. order) : 0.7644921E+02 (-0.3269042E+03)
number of electron 136.0000034 magnetization 2.7849559
augmentation part -6.9018373 magnetization 2.2693615
Broyden mixing:
rms(total) = 0.10285E+01 rms(broyden)= 0.65331E+00
rms(prec ) = 0.66088E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6364
6.3164 2.7702 2.7702 1.5980 1.0156 0.8446 0.8446 0.7428 0.7428 0.6545
0.6545 0.5375 0.5133 0.5133 0.3078 0.3044 0.3044 0.1885 0.0978 0.0978
0.0656 0.0525 0.0583 0.0583 0.0383 0.0244 0.0244 0.0499 0.0276 0.0359
0.0074 0.0049 0.0039 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12549.83123284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.86095016
PAW double counting = 13382.06041628 -12824.08688284
entropy T*S EENTRO = 0.01083828
eigenvalues EBANDS = -765.46708756
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.57343300 eV
energy without entropy = -168.58427128 energy(sigma->0) = -168.57704576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.3566344E+01 (-0.2834157E+01)
number of electron 136.0000027 magnetization 2.6112713
augmentation part -6.9262551 magnetization 2.5942398
Broyden mixing:
rms(total) = 0.45263E+00 rms(broyden)= 0.42391E+00
rms(prec ) = 0.42724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
6.3363 2.7872 2.7872 1.6511 1.0072 0.8126 0.8126 0.7413 0.7413 0.5542
0.5542 0.6272 0.6272 0.5369 0.5045 0.5045 0.3107 0.3107 0.3033 0.1572
0.1572 0.0705 0.0705 0.0656 0.0525 0.0244 0.0244 0.0383 0.0276 0.0499
0.0394 0.0073 0.0074 0.0039 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12551.05557282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.88279382
PAW double counting = 13326.41390148 -12768.20145111
entropy T*S EENTRO = 0.02825884
eigenvalues EBANDS = -765.04358561
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.13977720 eV
energy without entropy = -172.16803604 energy(sigma->0) = -172.14919682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.1010340E+01 (-0.1179802E+00)
number of electron 136.0000027 magnetization 2.5112000
augmentation part -6.9277799 magnetization 2.4908521
Broyden mixing:
rms(total) = 0.43117E+00 rms(broyden)= 0.42986E+00
rms(prec ) = 0.43425E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6985
6.4851 2.9285 2.9285 1.8474 1.1605 1.1605 0.9609 0.8901 0.8901 0.7444
0.7444 0.6812 0.6812 0.5136 0.5136 0.5096 0.4539 0.3255 0.3255 0.2966
0.1593 0.1593 0.0525 0.0656 0.0706 0.0706 0.0383 0.0244 0.0244 0.0276
0.0499 0.0394 0.0073 0.0074 0.0039 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.66729533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25591224
PAW double counting = 13227.96464841 -12669.96170395
entropy T*S EENTRO = 0.02786049
eigenvalues EBANDS = -767.85918038
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.15011716 eV
energy without entropy = -173.17797766 energy(sigma->0) = -173.15940399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2199
total energy-change (2. order) : 0.1101528E+00 (-0.5157273E-02)
number of electron 136.0000027 magnetization 2.4101501
augmentation part -6.9279537 magnetization 2.3886790
Broyden mixing:
rms(total) = 0.42944E+00 rms(broyden)= 0.42938E+00
rms(prec ) = 0.43368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
6.8000 3.2086 3.2086 1.9396 1.1383 1.1383 0.9709 0.9709 0.8733 0.8733
0.8119 0.8119 0.7254 0.5481 0.5109 0.5109 0.4795 0.4795 0.3225 0.3225
0.2973 0.1594 0.1594 0.0656 0.0525 0.0706 0.0706 0.0383 0.0244 0.0244
0.0276 0.0499 0.0394 0.0073 0.0074 0.0039 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.56965590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.28545015
PAW double counting = 13209.64042852 -12651.74137548
entropy T*S EENTRO = 0.02775157
eigenvalues EBANDS = -767.71312873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -173.03996433 eV
energy without entropy = -173.06771590 energy(sigma->0) = -173.04921486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2334
total energy-change (2. order) :-0.1139280E+02 (-0.4970135E+01)
number of electron 136.0000034 magnetization 2.4605976
augmentation part -6.9005202 magnetization 2.4114044
Broyden mixing:
rms(total) = 0.11261E+01 rms(broyden)= 0.11242E+01
rms(prec ) = 0.11508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
6.7997 3.2094 3.2094 1.9487 1.1565 1.1565 0.9613 0.9613 0.8662 0.8662
0.8154 0.8154 0.7274 0.5106 0.5106 0.5473 0.4805 0.4805 0.3224 0.3224
0.2973 0.1594 0.1594 0.0706 0.0706 0.0656 0.0525 0.0276 0.0383 0.0244
0.0244 0.0499 0.0394 0.0073 0.0095 0.0074 0.0014 0.0013 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.05800191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.30509651
PAW double counting = 13162.87304040 -12605.01551398
entropy T*S EENTRO = 0.02755089
eigenvalues EBANDS = -779.55620803
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -184.43276330 eV
energy without entropy = -184.46031419 energy(sigma->0) = -184.44194693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) : 0.1164604E+02 (-0.5066848E+02)
number of electron 136.0000003 magnetization 2.4269370
augmentation part -7.0312929 magnetization 1.7996396
Broyden mixing:
rms(total) = 0.10969E+01 rms(broyden)= 0.10948E+01
rms(prec ) = 0.13815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
6.8110 3.2218 3.2218 1.9552 1.1597 1.1597 0.9603 0.9603 0.8618 0.8618
0.8153 0.8153 0.7352 0.5105 0.5105 0.5460 0.4804 0.4804 0.3224 0.3224
0.2973 0.1594 0.1594 0.0706 0.0706 0.0656 0.0525 0.0276 0.0383 0.0387
0.0387 0.0244 0.0244 0.0499 0.0394 0.0073 0.0074 0.0039 0.0013 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.37156349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25724290
PAW double counting = 13181.86617483 -12635.46906991
entropy T*S EENTRO = -0.02923783
eigenvalues EBANDS = -756.12725231
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.78672577 eV
energy without entropy = -172.75748794 energy(sigma->0) = -172.77697983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2001
total energy-change (2. order) : 0.2471128E+01 (-0.1033636E+00)
number of electron 136.0000028 magnetization 2.4374415
augmentation part -6.9934328 magnetization 2.7661877
Broyden mixing:
rms(total) = 0.92517E+00 rms(broyden)= 0.92501E+00
rms(prec ) = 0.10798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6865
6.8156 3.2379 3.2379 1.9571 1.1582 1.1582 0.9714 0.9714 0.8227 0.8227
0.8450 0.8450 0.7260 0.5103 0.5103 0.5519 0.4836 0.4836 0.3224 0.3224
0.2973 0.1594 0.1594 0.1132 0.1132 0.0706 0.0706 0.0276 0.0244 0.0244
0.0525 0.0383 0.0656 0.0672 0.0499 0.0394 0.0073 0.0074 0.0039 0.0014
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.26129409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.25059636
PAW double counting = 13162.67860606 -12613.22859663
entropy T*S EENTRO = -0.01463795
eigenvalues EBANDS = -756.84054485
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.31559798 eV
energy without entropy = -170.30096004 energy(sigma->0) = -170.31071867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1965
total energy-change (2. order) :-0.2315085E+01 (-0.4310450E+01)
number of electron 136.0000055 magnetization 2.4192461
augmentation part -6.9288514 magnetization 2.3992659
Broyden mixing:
rms(total) = 0.44581E+00 rms(broyden)= 0.44532E+00
rms(prec ) = 0.45624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
6.8463 3.2771 3.2771 1.9232 1.2321 1.2321 0.9395 0.9395 0.8223 0.8223
0.8610 0.8610 0.7184 0.5099 0.5099 0.5496 0.4837 0.4837 0.3225 0.3225
0.2973 0.1805 0.1805 0.1593 0.1593 0.0706 0.0706 0.0525 0.0656 0.0715
0.0276 0.0383 0.0244 0.0244 0.0499 0.0394 0.0357 0.0073 0.0074 0.0039
0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.18830620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.28029593
PAW double counting = 13137.82057583 -12579.83414518
entropy T*S EENTRO = 0.02679143
eigenvalues EBANDS = -767.77676916
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -172.63068336 eV
energy without entropy = -172.65747479 energy(sigma->0) = -172.63961384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2145
total energy-change (2. order) :-0.4738424E+03 (-0.4294731E+03)
number of electron 135.9999389 magnetization 2.4331620
augmentation part -6.8779339 magnetization 5.8651583
Broyden mixing:
rms(total) = 0.81661E+01 rms(broyden)= 0.80975E+01
rms(prec ) = 0.82654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
6.8750 3.2310 3.2310 1.9394 1.1813 1.1813 0.9304 0.9304 0.8388 0.8388
0.8536 0.8536 0.6822 0.5631 0.5100 0.5100 0.4762 0.4762 0.3226 0.3226
0.2973 0.1574 0.1574 0.1593 0.1593 0.0706 0.0706 0.0783 0.0656 0.0525
0.0244 0.0244 0.0276 0.0197 0.0383 0.0500 0.0499 0.0394 0.0073 0.0074
0.0039 0.0014 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.76505825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.26894554
PAW double counting = 13143.29443943 -12588.69909474
entropy T*S EENTRO = -0.02187223
eigenvalues EBANDS = -1237.61396968
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.47303517 eV
energy without entropy = -646.45116294 energy(sigma->0) = -646.46574443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1929
total energy-change (2. order) :-0.3246780E+04 (-0.1102233E+04)
number of electron 136.0000051 magnetization 2.4281376
augmentation part -6.9634674 magnetization 5.0926921
Broyden mixing:
rms(total) = 0.98623E+01 rms(broyden)= 0.98072E+01
rms(prec ) = 0.10010E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
6.8766 3.2309 3.2309 1.9284 1.1887 1.1887 0.9296 0.9296 0.8366 0.8366
0.8565 0.8565 0.6731 0.5662 0.5100 0.5100 0.4758 0.4758 0.3226 0.3226
0.2973 0.1583 0.1583 0.1592 0.1592 0.0706 0.0706 0.0799 0.0656 0.0525
0.0244 0.0244 0.0276 0.0189 0.0383 0.0505 0.0499 0.0394 0.0073 0.0074
0.0039 0.0014 0.0013 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12549.24938560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.93642925
PAW double counting = 13137.49050951 -12580.30454575
entropy T*S EENTRO = -0.02334793
eigenvalues EBANDS = -4489.83092217
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3893.25265535 eV
energy without entropy = -3893.22930742 energy(sigma->0) = -3893.24487271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1842
total energy-change (2. order) : 0.3734226E+04 (-0.8931407E+03)
number of electron 136.0000049 magnetization 1.9709365
augmentation part -6.9416339 magnetization 1.9468214
Broyden mixing:
rms(total) = 0.16332E+01 rms(broyden)= 0.49639E+00
rms(prec ) = 0.51338E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
6.4211 2.4436 2.4436 1.9144 0.8942 0.8942 0.8070 0.8070 0.6838 0.6838
0.6149 0.6149 0.4824 0.4824 0.4231 0.4231 0.3276 0.2615 0.2328 0.2328
0.1662 0.1662 0.0792 0.0792 0.0801 0.0801 0.0573 0.0442 0.0282 0.0282
0.0240 0.0160 0.0092 0.0092 0.0075 0.0037 0.0015 0.0004 0.0032 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12549.59619217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -249.38695881
PAW double counting = 13148.96888424 -12592.24962914
entropy T*S EENTRO = 0.02751730
eigenvalues EBANDS = -759.39214777
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.02706051 eV
energy without entropy = -159.05457781 energy(sigma->0) = -159.03623294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 2079
total energy-change (2. order) :-0.1116841E+02 (-0.1114236E+01)
number of electron 136.0000008 magnetization 2.1693865
augmentation part -6.9355286 magnetization 2.1498827
Broyden mixing:
rms(total) = 0.50960E+00 rms(broyden)= 0.40523E+00
rms(prec ) = 0.40872E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5857
6.4179 2.4176 2.4176 1.9107 0.8965 0.8965 0.8613 0.8613 0.5492 0.5492
0.6578 0.6578 0.6686 0.5866 0.4896 0.4896 0.4135 0.4135 0.4064 0.2856
0.2390 0.1724 0.1724 0.1052 0.1052 0.0635 0.0635 0.0575 0.0396 0.0286
0.0286 0.0212 0.0208 0.0208 0.0081 0.0081 0.0047 0.0015 0.0002 0.0035
0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12544.42445846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.11997150
PAW double counting = 13031.21573570 -12473.20917729
entropy T*S EENTRO = 0.02715148
eigenvalues EBANDS = -770.28621804
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -170.19547228 eV
energy without entropy = -170.22262375 energy(sigma->0) = -170.20452277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.1664921E+04 (-0.1545964E+04)
number of electron 136.0003153 magnetization 2.1718909
augmentation part -6.8182185 magnetization 2.4802211
Broyden mixing:
rms(total) = 0.79161E+01 rms(broyden)= 0.78362E+01
rms(prec ) = 0.80820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5719
6.4177 2.4190 2.4190 1.9085 0.8987 0.8987 0.8637 0.8637 0.5457 0.5457
0.6610 0.6610 0.6522 0.5916 0.4894 0.4894 0.4113 0.4113 0.4081 0.2857
0.2390 0.1736 0.1736 0.0957 0.0957 0.0735 0.0735 0.0513 0.0513 0.0281
0.0281 0.0212 0.0201 0.0201 0.0083 0.0083 0.0015 0.0002 0.0051 0.0018
0.0034 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12546.98762950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.19350298
PAW double counting = 13105.29977342 -12547.21474854
entropy T*S EENTRO = -0.01280663
eigenvalues EBANDS = -2431.60926733
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1835.11671573 eV
energy without entropy = -1835.10390910 energy(sigma->0) = -1835.11244685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1663667E+04 (-0.2485842E+03)
number of electron 136.0000605 magnetization 1.8912357
augmentation part -6.8695598 magnetization 1.8121572
Broyden mixing:
rms(total) = 0.13615E+01 rms(broyden)= 0.93445E+00
rms(prec ) = 0.95104E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
6.4119 2.4170 2.4170 1.9220 0.8986 0.8986 0.8795 0.8795 0.5533 0.5533
0.6592 0.6592 0.6265 0.6265 0.4828 0.4828 0.4107 0.4114 0.4114 0.2867
0.2384 0.1811 0.1811 0.0995 0.0995 0.0910 0.0910 0.0426 0.0426 0.0457
0.0457 0.0212 0.0240 0.0240 0.0149 0.0149 0.0081 0.0081 0.0015 0.0002
0.0046 0.0035 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12547.38139038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.18028669
PAW double counting = 13106.61048733 -12548.61912239
entropy T*S EENTRO = 0.02928257
eigenvalues EBANDS = -771.51036979
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.44993352 eV
energy without entropy = -171.47921610 energy(sigma->0) = -171.45969438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.1948918E+00 (-0.4849181E+01)
number of electron 135.9999711 magnetization 2.0267021
augmentation part -6.9197678 magnetization 1.9974568
Broyden mixing:
rms(total) = 0.52179E+00 rms(broyden)= 0.49228E+00
rms(prec ) = 0.50142E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5691
6.4108 2.4439 2.4439 1.9519 0.9070 0.9070 0.9119 0.9119 0.6116 0.6116
0.6742 0.6615 0.6615 0.5739 0.4673 0.4673 0.4125 0.4117 0.4117 0.3522
0.3522 0.2790 0.2531 0.1650 0.1650 0.1139 0.1139 0.0676 0.0445 0.0445
0.0532 0.0532 0.0209 0.0249 0.0249 0.0201 0.0112 0.0095 0.0074 0.0015
0.0002 0.0045 0.0035 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.11425203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.85335884
PAW double counting = 13157.22060296 -12598.95892221
entropy T*S EENTRO = 0.02684888
eigenvalues EBANDS = -767.56720991
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -171.64482531 eV
energy without entropy = -171.67167419 energy(sigma->0) = -171.65377493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) :-0.2022283E+05 (-0.1774815E+05)
number of electron 137.2135559 magnetization 2.6546794
augmentation part -6.8278607 magnetization 3.9415552
Broyden mixing:
rms(total) = 0.12360E+02 rms(broyden)= 0.12066E+02
rms(prec ) = 0.12845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4886
5.2807 2.1622 2.0335 1.0616 0.8892 0.8892 0.5339 0.5339 0.6338 0.6338
0.6391 0.5445 0.5445 0.4741 0.4404 0.3163 0.3163 0.3294 0.2566 0.1977
0.1977 0.1428 0.1428 0.0682 0.0682 0.0499 0.0499 0.0205 0.0205 0.0137
0.0131 0.0131 0.0128 0.0061 0.0056 0.0018 0.0029 0.0029 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12548.84383438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.18297673
PAW double counting = 13354.59579533 -12763.10592121
entropy T*S EENTRO = 0.00959433
eigenvalues EBANDS = -21022.54879834
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20394.47467516 eV
energy without entropy = -20394.48426949 energy(sigma->0) = -20394.47787327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 2013
total energy-change (2. order) : 0.1892111E+05 (-0.1356624E+04)
number of electron 143.0520206 magnetization 2.8635899
augmentation part -6.9457035 magnetization 1.6509070
Broyden mixing:
rms(total) = 0.32287E+01 rms(broyden)= 0.23948E+01
rms(prec ) = 0.24375E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4806
5.3029 2.2113 2.0250 1.0706 0.8874 0.8874 0.5189 0.5189 0.6351 0.6351
0.6408 0.5431 0.5431 0.4745 0.4330 0.3223 0.3223 0.3292 0.2626 0.1852
0.1852 0.1386 0.1386 0.0934 0.0934 0.1059 0.0500 0.0500 0.0179 0.0179
0.0125 0.0125 0.0128 0.0063 0.0063 0.0033 0.0033 0.0047 0.0008 0.0001
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12543.08270629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -247.74275940
PAW double counting = 12870.27994246 -12312.09661133
entropy T*S EENTRO = -0.00541065
eigenvalues EBANDS = -2083.31948326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1473.36556262 eV
energy without entropy = -1473.36015197 energy(sigma->0) = -1473.36375907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) : 0.9407566E+03 (-0.4347929E+02)
number of electron 143.7108755 magnetization 2.8680801
augmentation part -7.3746808 magnetization 2.8877720
Broyden mixing:
rms(total) = 0.13936E+01 rms(broyden)= 0.13248E+01
rms(prec ) = 0.14938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4738
5.2999 2.2277 2.0253 1.0722 0.8796 0.8796 0.4998 0.4998 0.6410 0.6410
0.6405 0.5424 0.5424 0.4748 0.4104 0.3315 0.3315 0.3292 0.2788 0.2041
0.2041 0.1662 0.1662 0.1302 0.1302 0.0771 0.0771 0.0457 0.0457 0.0163
0.0163 0.0173 0.0173 0.0119 0.0048 0.0048 0.0031 0.0031 0.0010 0.0000
0.0028 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.37163233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.42938295
PAW double counting = 13032.30211498 -12474.15671833
entropy T*S EENTRO = -0.02313785
eigenvalues EBANDS = -1135.53170866
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -532.60899929 eV
energy without entropy = -532.58586144 energy(sigma->0) = -532.60128667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) :-0.1144819E+03 ( 0.5703897E+01)
number of electron 140.5467687 magnetization 2.8777600
augmentation part -7.3344863 magnetization 4.3115486
Broyden mixing:
rms(total) = 0.11669E+01 rms(broyden)= 0.11607E+01
rms(prec ) = 0.12580E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4641
5.3115 2.2218 2.0275 1.0775 0.8741 0.8741 0.4902 0.4902 0.6449 0.6449
0.6393 0.5422 0.5422 0.4756 0.4015 0.3403 0.3403 0.3290 0.2884 0.2140
0.2140 0.1667 0.1667 0.1301 0.1301 0.0769 0.0769 0.0420 0.0420 0.0379
0.0182 0.0182 0.0167 0.0114 0.0114 0.0055 0.0046 0.0046 0.0026 0.0009
0.0001 0.0044 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12554.65248476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -244.99965376
PAW double counting = 13055.41124155 -12497.28535844
entropy T*S EENTRO = 0.02064867
eigenvalues EBANDS = -1248.18677352
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -647.09091442 eV
energy without entropy = -647.11156309 energy(sigma->0) = -647.09779731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) :-0.6917405E+03 (-0.1625009E+02)
number of electron 137.5802563 magnetization 2.9359005
augmentation part -7.3425505 magnetization 5.3656486
Broyden mixing:
rms(total) = 0.23886E+01 rms(broyden)= 0.23874E+01
rms(prec ) = 0.24065E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4549
5.3128 2.2187 2.0321 1.0773 0.8766 0.8766 0.4918 0.4918 0.6507 0.6507
0.6394 0.5401 0.5401 0.4796 0.4021 0.3329 0.3329 0.3302 0.2897 0.2135
0.2135 0.1658 0.1658 0.1330 0.1330 0.0768 0.0768 0.0429 0.0429 0.0388
0.0292 0.0292 0.0180 0.0180 0.0185 0.0086 0.0086 0.0057 0.0051 0.0019
0.0005 0.0008 0.0008 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12554.91561105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -250.37756597
PAW double counting = 13046.76228284 -12488.64982788
entropy T*S EENTRO = -0.00259159
eigenvalues EBANDS = -1934.24961339
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1338.83146120 eV
energy without entropy = -1338.82886961 energy(sigma->0) = -1338.83059734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 2256
total energy-change (2. order) :-0.5239181E+04 (-0.1612287E+04)
number of electron 136.7307518 magnetization 1.8492130
augmentation part -7.4117350 magnetization 5.3172448
Broyden mixing:
rms(total) = 0.47763E+01 rms(broyden)= 0.47762E+01
rms(prec ) = 0.47926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
3.3107 2.0540 1.0254 0.7363 0.7363 0.7228 0.4405 0.4405 0.6484 0.5757
0.5757 0.5139 0.4059 0.3180 0.2330 0.2330 0.2540 0.2540 0.2354 0.1492
0.0930 0.0930 0.0843 0.0843 0.0283 0.0283 0.0325 0.0165 0.0165 0.0204
0.0204 0.0086 0.0086 0.0054 0.0054 0.0047 0.0027 0.0022 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12554.20263868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.01361583
PAW double counting = 13030.34177587 -12472.22444986
entropy T*S EENTRO = 0.00547163
eigenvalues EBANDS = -7169.52008162
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6578.01207265 eV
energy without entropy = -6578.01754428 energy(sigma->0) = -6578.01389653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) : 0.4847992E+04 (-0.7108888E+02)
number of electron 135.0007296 magnetization 1.6692040
augmentation part -7.5473999 magnetization 6.8136227
Broyden mixing:
rms(total) = 0.17574E+01 rms(broyden)= 0.17568E+01
rms(prec ) = 0.17938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3528
3.3122 2.0533 1.0347 0.7342 0.7342 0.7219 0.4412 0.4412 0.6479 0.5738
0.5738 0.5173 0.4154 0.3172 0.2302 0.2302 0.2528 0.2528 0.2325 0.1455
0.0956 0.0956 0.0872 0.0872 0.0231 0.0231 0.0296 0.0296 0.0324 0.0185
0.0185 0.0178 0.0103 0.0103 0.0080 0.0055 0.0048 0.0020 0.0006 0.0006
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12557.40002514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.08030516
PAW double counting = 13013.15108178 -12454.97981409
entropy T*S EENTRO = 0.02394465
eigenvalues EBANDS = -2317.33644932
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1730.02010143 eV
energy without entropy = -1730.04404608 energy(sigma->0) = -1730.02808298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 2418
total energy-change (2. order) :-0.1795420E+05 (-0.1044459E+03)
number of electron 136.7522249 magnetization 1.6579520
augmentation part -7.7430053 magnetization 6.6886855
Broyden mixing:
rms(total) = 0.18559E+02 rms(broyden)= 0.18559E+02
rms(prec ) = 0.18564E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3449
3.3113 2.0524 1.0340 0.7332 0.7332 0.7315 0.4422 0.4422 0.6495 0.5745
0.5745 0.5148 0.4153 0.3140 0.2286 0.2286 0.2586 0.2586 0.2395 0.1633
0.0883 0.0883 0.0895 0.0895 0.0318 0.0318 0.0290 0.0223 0.0223 0.0178
0.0135 0.0135 0.0100 0.0100 0.0078 0.0057 0.0059 0.0018 0.0031 0.0031
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12555.47970560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -258.59939983
PAW double counting = 12963.32050359 -12405.15063357
entropy T*S EENTRO = 0.01876850
eigenvalues EBANDS = -20270.93206807
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19684.22106914 eV
energy without entropy = -19684.23983764 energy(sigma->0) = -19684.22732531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 2193
total energy-change (2. order) : 0.1742759E+05 (-0.6535415E+02)
number of electron 135.7115372 magnetization 1.6760303
augmentation part -7.9917851 magnetization 3.7998772
Broyden mixing:
rms(total) = 0.39608E+01 rms(broyden)= 0.39607E+01
rms(prec ) = 0.39798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
3.3200 2.0465 1.0337 0.7324 0.7324 0.7432 0.6459 0.5688 0.5688 0.4479
0.4479 0.5140 0.4348 0.3217 0.2578 0.2578 0.2260 0.2260 0.2514 0.1635
0.0861 0.0861 0.0809 0.0809 0.0387 0.0387 0.0304 0.0200 0.0200 0.0231
0.0231 0.0173 0.0173 0.0200 0.0082 0.0082 0.0034 0.0048 0.0028 0.0028
0.0013 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12555.26471656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.12536054
PAW double counting = 12944.28762627 -12386.11571277
entropy T*S EENTRO = -0.01025808
eigenvalues EBANDS = -2846.00530054
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2256.63225638 eV
energy without entropy = -2256.62199830 energy(sigma->0) = -2256.62883702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1468113E+05 (-0.3959523E+04)
number of electron 136.6321792 magnetization 1.6717711
augmentation part -8.3513085 magnetization 1.6843415
Broyden mixing:
rms(total) = 0.10044E+02 rms(broyden)= 0.10044E+02
rms(prec ) = 0.10056E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
3.3200 2.0488 1.0312 0.7330 0.7330 0.7448 0.4477 0.4477 0.6453 0.5699
0.5699 0.5121 0.4347 0.3207 0.2582 0.2582 0.2253 0.2253 0.2520 0.1783
0.0848 0.0848 0.0774 0.0774 0.0412 0.0412 0.0251 0.0273 0.0235 0.0235
0.0209 0.0174 0.0142 0.0142 0.0081 0.0081 0.0034 0.0037 0.0037 0.0049
0.0017 0.0003 0.0003 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12555.61084392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.33650332
PAW double counting = 12941.62696987 -12383.45657334
entropy T*S EENTRO = -0.03375255
eigenvalues EBANDS = -17525.55347204
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16937.76270946 eV
energy without entropy = -16937.72895691 energy(sigma->0) = -16937.75145861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.1235002E+05 (-0.1082434E+04)
number of electron 133.8485490 magnetization 1.2765020
augmentation part -8.5898847 magnetization -1.4218528
Broyden mixing:
rms(total) = 0.12248E+02 rms(broyden)= 0.12248E+02
rms(prec ) = 0.12260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2263
1.8484 0.8371 0.7393 0.7393 0.6243 0.5335 0.4926 0.4926 0.4067 0.4067
0.3086 0.2296 0.2296 0.2243 0.2243 0.2063 0.0967 0.0567 0.0567 0.0512
0.0512 0.0305 0.0297 0.0297 0.0216 0.0152 0.0138 0.0138 0.0101 0.0074
0.0059 0.0059 0.0047 0.0037 0.0019 0.0011 0.0008 0.0008 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12555.52945305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -256.22607624
PAW double counting = 12937.15505696 -12378.98476352
entropy T*S EENTRO = 0.01767486
eigenvalues EBANDS = -5176.77819356
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4587.74428871 eV
energy without entropy = -4587.76196357 energy(sigma->0) = -4587.75018033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) :-0.1784071E+05 (-0.9933652E+04)
number of electron 131.6079798 magnetization 1.2711919
augmentation part -8.5183087 magnetization 0.0337840
Broyden mixing:
rms(total) = 0.32567E+02 rms(broyden)= 0.32567E+02
rms(prec ) = 0.32579E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2207
1.8509 0.8363 0.7393 0.7393 0.6239 0.5338 0.4933 0.4933 0.4060 0.4060
0.3104 0.2297 0.2297 0.2240 0.2240 0.2014 0.0986 0.0580 0.0580 0.0507
0.0507 0.0271 0.0284 0.0284 0.0156 0.0215 0.0142 0.0142 0.0061 0.0061
0.0065 0.0065 0.0054 0.0036 0.0024 0.0011 0.0011 0.0008 0.0008 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.76397738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.24323856
PAW double counting = 12830.75947103 -12272.59786468
entropy T*S EENTRO = 0.03703536
eigenvalues EBANDS = -23016.24400188
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22428.45111027 eV
energy without entropy = -22428.48814563 energy(sigma->0) = -22428.46345539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.2239108E+04 (-0.2553598E+04)
number of electron 131.2932160 magnetization 1.2758137
augmentation part -8.8535421 magnetization -0.3541974
Broyden mixing:
rms(total) = 0.12766E+02 rms(broyden)= 0.12766E+02
rms(prec ) = 0.12796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2157
1.8434 0.8430 0.7284 0.7284 0.6275 0.4152 0.4152 0.5002 0.5002 0.5351
0.2292 0.2292 0.3117 0.2240 0.2103 0.2103 0.0987 0.0591 0.0591 0.0503
0.0503 0.0282 0.0284 0.0284 0.0155 0.0206 0.0139 0.0139 0.0069 0.0069
0.0064 0.0064 0.0051 0.0043 0.0027 0.0017 0.0009 0.0009 0.0009 0.0000
0.0004 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.77909688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -262.94397003
PAW double counting = 12830.40299799 -12272.24235293
entropy T*S EENTRO = -0.00148643
eigenvalues EBANDS = -20774.38043767
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20189.34288012 eV
energy without entropy = -20189.34139369 energy(sigma->0) = -20189.34238464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 2391
total energy-change (2. order) :-0.5442380E+04 (-0.1316709E+05)
number of electron 130.3006758 magnetization 1.2755861
augmentation part -8.7926869 magnetization -4.6381532
Broyden mixing:
rms(total) = 0.30116E+02 rms(broyden)= 0.30116E+02
rms(prec ) = 0.30128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2113
1.8463 0.8375 0.7303 0.7303 0.4162 0.4162 0.6275 0.5001 0.5001 0.5355
0.2289 0.2289 0.3124 0.2395 0.2139 0.2139 0.0871 0.0575 0.0575 0.0510
0.0510 0.0305 0.0288 0.0288 0.0225 0.0154 0.0154 0.0154 0.0076 0.0076
0.0068 0.0068 0.0043 0.0028 0.0028 0.0020 0.0018 0.0009 0.0006 0.0006
0.0000 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.88682291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.30163646
PAW double counting = 12830.67160657 -12272.50750960
entropy T*S EENTRO = 0.01093668
eigenvalues EBANDS = -26216.31061960
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25631.72257948 eV
energy without entropy = -25631.73351616 energy(sigma->0) = -25631.72622504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 2121
total energy-change (2. order) :-0.5975064E+04 (-0.6899717E+04)
number of electron 128.4282012 magnetization 1.2815694
augmentation part -8.6506751 magnetization -4.3996415
Broyden mixing:
rms(total) = 0.21175E+02 rms(broyden)= 0.21175E+02
rms(prec ) = 0.21200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2067
1.8435 0.8307 0.7327 0.7327 0.6278 0.4195 0.4195 0.5003 0.5003 0.5372
0.2310 0.2310 0.3118 0.2503 0.2095 0.2095 0.0872 0.0581 0.0581 0.0507
0.0507 0.0303 0.0291 0.0291 0.0209 0.0155 0.0157 0.0157 0.0077 0.0077
0.0065 0.0065 0.0045 0.0029 0.0029 0.0022 0.0018 0.0009 0.0009 0.0005
0.0002 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.87206845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.46704884
PAW double counting = 12830.71252412 -12272.54889086
entropy T*S EENTRO = 0.01654480
eigenvalues EBANDS = -32190.22945328
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31606.78692667 eV
energy without entropy = -31606.80347147 energy(sigma->0) = -31606.79244160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 2085
total energy-change (2. order) :-0.6431449E+05 (-0.6498275E+05)
number of electron 130.8865178 magnetization 1.5284432
augmentation part -8.9012213 magnetization -0.9119137
Broyden mixing:
rms(total) = 0.68275E+02 rms(broyden)= 0.68275E+02
rms(prec ) = 0.68283E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1733
1.6973 0.6600 0.6600 0.5733 0.5001 0.5001 0.4341 0.4341 0.2567 0.2567
0.2323 0.2323 0.0901 0.0774 0.0519 0.0519 0.0466 0.0466 0.0212 0.0212
0.0133 0.0133 0.0132 0.0088 0.0088 0.0081 0.0051 0.0037 0.0037 0.0025
0.0022 0.0011 0.0008 0.0008 0.0006 0.0006 0.0003 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12552.94421592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -266.64062421
PAW double counting = 12831.94362309 -12273.77948237
entropy T*S EENTRO = -0.01323765
eigenvalues EBANDS = -96502.44576175
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95921.27823296 eV
energy without entropy = -95921.26499531 energy(sigma->0) = -95921.27382041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) : 0.5150466E+05 (-0.2831941E+05)
number of electron 127.5975807 magnetization 1.5239658
augmentation part -8.7664392 magnetization 1.1583022
Broyden mixing:
rms(total) = 0.42810E+02 rms(broyden)= 0.42810E+02
rms(prec ) = 0.42837E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1694
1.6980 0.6613 0.6613 0.5726 0.5032 0.5032 0.4349 0.4349 0.2569 0.2569
0.2300 0.2300 0.0900 0.0783 0.0529 0.0529 0.0464 0.0464 0.0211 0.0211
0.0141 0.0141 0.0131 0.0082 0.0082 0.0075 0.0041 0.0038 0.0038 0.0029
0.0029 0.0025 0.0014 0.0008 0.0010 0.0010 0.0010 0.0001 0.0001 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12554.28763917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.75195434
PAW double counting = 12932.79080131 -12374.71957205
entropy T*S EENTRO = -0.02926143
eigenvalues EBANDS = -44999.21938516
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44416.61554500 eV
energy without entropy = -44416.58628358 energy(sigma->0) = -44416.60579119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 2007
total energy-change (2. order) :-0.2595300E+06 (-0.2317744E+06)
number of electron 130.2164625 magnetization 1.4989958
augmentation part -8.2602165 magnetization -1.1565628
Broyden mixing:
rms(total) = 0.31455E+02 rms(broyden)= 0.31455E+02
rms(prec ) = 0.31488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1656
1.7029 0.6609 0.6609 0.5742 0.5006 0.5006 0.4370 0.4370 0.2562 0.2562
0.2327 0.2327 0.0914 0.0794 0.0531 0.0531 0.0459 0.0459 0.0209 0.0209
0.0139 0.0139 0.0140 0.0079 0.0079 0.0076 0.0042 0.0037 0.0037 0.0030
0.0030 0.0026 0.0013 0.0011 0.0011 0.0011 0.0011 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 = 9062.51367815
-Hartree energ DENC = -12554.27950843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -267.57045062
PAW double counting = 12931.12751089 -12373.04939643
entropy T*S EENTRO = -0.02909668
eigenvalues EBANDS = -304525.40928085
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -303946.60875628 eV
energy without entropy = -303946.57965960 energy(sigma->0) = -303946.59905738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 2097
total energy-change (2. order) :-0.4108483E+05 (-0.1836680E+06)
number of electron 133.0136195 magnetization 1.4734985
augmentation part -8.6420992 magnetization -1.0976315
Broyden mixing:
rms(total) = 0.26483E+02 rms(broyden)= 0.26483E+02
rms(prec ) = 0.26558E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1618
1.7036 0.6615 0.6615 0.5725 0.5019 0.5019 0.4358 0.4358 0.2551 0.2551
0.2323 0.2323 0.0947 0.0775 0.0532 0.0532 0.0459 0.0459 0.0209 0.0209
0.0136 0.0136 0.0137 0.0078 0.0078 0.0075 0.0039 0.0039 0.0033 0.0033
0.0026 0.0026 0.0028 0.0023 0.0020 0.0014 0.0007 0.0007 0.0006 0.0006
0.0002 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12553.97430409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.53515444
PAW double counting = 12953.31213222 -12395.21303463
entropy T*S EENTRO = -0.00281148
eigenvalues EBANDS = -345613.63123396
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -345031.44294055 eV
energy without entropy = -345031.44012906 energy(sigma->0) = -345031.44200338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 2046
total energy-change (2. order) : 0.3413736E+06 (-0.3426339E+03)
number of electron 130.0203666 magnetization 1.5162029
augmentation part -9.2525721 magnetization 0.2151686
Broyden mixing:
rms(total) = 0.71090E+01 rms(broyden)= 0.71086E+01
rms(prec ) = 0.73030E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1584
1.7024 0.6613 0.6613 0.5758 0.4918 0.4918 0.4459 0.4459 0.2546 0.2546
0.2322 0.2322 0.0948 0.0772 0.0549 0.0549 0.0456 0.0456 0.0209 0.0209
0.0142 0.0142 0.0100 0.0100 0.0080 0.0068 0.0057 0.0057 0.0052 0.0041
0.0041 0.0040 0.0028 0.0028 0.0023 0.0020 0.0012 0.0009 0.0009 0.0007
0.0004 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12553.83159569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.19257656
PAW double counting = 12936.57386601 -12378.45443448
entropy T*S EENTRO = 0.02629925
eigenvalues EBANDS = -4243.57304840
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3657.85002404 eV
energy without entropy = -3657.87632329 energy(sigma->0) = -3657.85879046
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2310
total energy-change (2. order) :-0.6933381E+05 (-0.4619687E+05)
number of electron 131.2107900 magnetization 1.9268121
augmentation part -8.8040157 magnetization -2.5725444
Broyden mixing:
rms(total) = 0.92915E+02 rms(broyden)= 0.92910E+02
rms(prec ) = 0.92929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1039
0.6982 0.5828 0.5828 0.5342 0.4357 0.3117 0.2417 0.1770 0.1770 0.0802
0.0441 0.0441 0.0416 0.0416 0.0298 0.0185 0.0185 0.0158 0.0091 0.0091
0.0079 0.0079 0.0074 0.0074 0.0046 0.0046 0.0042 0.0042 0.0028 0.0028
0.0024 0.0022 0.0010 0.0010 0.0009 0.0007 0.0007 0.0003 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12553.73683378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.72469033
PAW double counting = 12899.49816253 -12341.05687860
entropy T*S EENTRO = -0.01103787
eigenvalues EBANDS = -73574.22605797
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72991.65587018 eV
energy without entropy = -72991.64483230 energy(sigma->0) = -72991.65219089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 2175
total energy-change (2. order) :-0.1489846E+07 (-0.1248692E+07)
number of electron 130.5734341 magnetization 1.9455263
augmentation part -8.0882978 magnetization -6.8738548
Broyden mixing:
rms(total) = 0.24204E+02 rms(broyden)= 0.24192E+02
rms(prec ) = 0.24284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1019
0.6981 0.5833 0.5833 0.5407 0.4377 0.3122 0.2424 0.1769 0.1769 0.0796
0.0440 0.0440 0.0424 0.0424 0.0298 0.0186 0.0166 0.0166 0.0148 0.0148
0.0085 0.0066 0.0066 0.0069 0.0069 0.0054 0.0027 0.0027 0.0027 0.0027
0.0027 0.0015 0.0015 0.0012 0.0012 0.0011 0.0008 0.0002 0.0001 0.0003
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12561.37433714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -260.33853596
PAW double counting = 13041.09077677 -12482.63873190
entropy T*S EENTRO = 0.00189681
eigenvalues EBANDS = -1563416.63789129
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1562837.29535687 eV
energy without entropy = -1562837.29725368 energy(sigma->0) = -1562837.29598914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 2439
total energy-change (2. order) : 0.1412716E+07 (-0.1146583E+06)
number of electron 131.2842323 magnetization 1.8235099
augmentation part -8.6061471 magnetization -2.7909711
Broyden mixing:
rms(total) = 0.28410E+02 rms(broyden)= 0.28409E+02
rms(prec ) = 0.28438E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1006
0.6935 0.5828 0.5828 0.5465 0.4438 0.3063 0.2501 0.1775 0.1775 0.0814
0.0443 0.0443 0.0410 0.0410 0.0271 0.0280 0.0202 0.0202 0.0181 0.0181
0.0103 0.0103 0.0092 0.0092 0.0072 0.0072 0.0048 0.0035 0.0035 0.0027
0.0027 0.0027 0.0015 0.0009 0.0009 0.0009 0.0009 0.0008 0.0002 0.0002
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12558.95142184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.64840857
PAW double counting = 13071.18559551 -12512.73904343
entropy T*S EENTRO = -0.00430192
eigenvalues EBANDS = -150699.96824064
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150121.52435505 eV
energy without entropy = -150121.52005314 energy(sigma->0) = -150121.52292108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) :-0.3286239E+06 (-0.1855140E+06)
number of electron 132.5814295 magnetization 1.8283550
augmentation part -8.0944579 magnetization 1.5595417
Broyden mixing:
rms(total) = 0.57251E+02 rms(broyden)= 0.57251E+02
rms(prec ) = 0.57269E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0984
0.6936 0.5816 0.5816 0.5476 0.4438 0.3075 0.2499 0.1772 0.1772 0.0814
0.0443 0.0443 0.0410 0.0410 0.0270 0.0277 0.0194 0.0194 0.0177 0.0177
0.0126 0.0126 0.0089 0.0089 0.0067 0.0067 0.0054 0.0046 0.0046 0.0035
0.0035 0.0026 0.0017 0.0014 0.0014 0.0013 0.0013 0.0008 0.0008 0.0003
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12556.69965637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -263.09151988
PAW double counting = 13005.23301511 -12446.76088711
entropy T*S EENTRO = 0.01500438
eigenvalues EBANDS = -479326.71010533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478745.41268335 eV
energy without entropy = -478745.42768773 energy(sigma->0) = -478745.41768481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.1225547E+12 (-0.4289438E+11)
number of electron 148.5868038 magnetization 1.7958314
augmentation part -8.3083932 magnetization -32.9084262
Broyden mixing:
rms(total) = 0.97107E+02 rms(broyden)= 0.97067E+02
rms(prec ) = 0.97489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0963
0.7017 0.5810 0.5810 0.5221 0.4557 0.3079 0.2444 0.1760 0.1760 0.0846
0.0526 0.0526 0.0402 0.0402 0.0269 0.0266 0.0185 0.0185 0.0174 0.0174
0.0128 0.0128 0.0088 0.0088 0.0062 0.0062 0.0062 0.0057 0.0057 0.0033
0.0033 0.0026 0.0023 0.0023 0.0017 0.0012 0.0012 0.0008 0.0008 0.0008
0.0001 0.0001 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12556.56506874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -261.55113698
PAW double counting = 13000.91970300 -12441.71099174
entropy T*S EENTRO = 0.01776428
eigenvalues EBANDS = ******************
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 2238
total energy-change (2. order) : 0.1225551E+12 (-0.2666953E+04)
number of electron 135.1418048 magnetization 1.5207948
augmentation part -7.7579356 magnetization 9.1550622
Broyden mixing:
rms(total) = 0.24356E+02 rms(broyden)= 0.24255E+02
rms(prec ) = 0.24362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0869
0.7115 0.6344 0.5954 0.4291 0.3263 0.1835 0.1835 0.0704 0.0434 0.0434
0.0216 0.0288 0.0253 0.0253 0.0220 0.0220 0.0210 0.0095 0.0095 0.0095
0.0095 0.0072 0.0072 0.0056 0.0054 0.0054 0.0031 0.0031 0.0025 0.0025
0.0023 0.0009 0.0009 0.0009 0.0009 0.0004 0.0004 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12557.29768168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -224.82833415
PAW double counting = 12979.67488932 -12421.20444696
entropy T*S EENTRO = 0.00764492
eigenvalues EBANDS = -20752.08193881
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20133.12840151 eV
energy without entropy = -20133.13604644 energy(sigma->0) = -20133.13094982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 2553
total energy-change (2. order) :-0.8450729E+07 (-0.7451376E+07)
number of electron 142.7516899 magnetization 1.5362640
augmentation part -8.6853598 magnetization 3.2164539
Broyden mixing:
rms(total) = 0.10944E+03 rms(broyden)= 0.10943E+03
rms(prec ) = 0.10948E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0859
0.7157 0.6340 0.5914 0.4331 0.3328 0.1839 0.1839 0.0728 0.0434 0.0434
0.0231 0.0263 0.0263 0.0288 0.0247 0.0247 0.0211 0.0182 0.0182 0.0088
0.0088 0.0077 0.0077 0.0069 0.0069 0.0054 0.0054 0.0048 0.0032 0.0025
0.0019 0.0019 0.0014 0.0008 0.0008 0.0008 0.0008 0.0004 0.0004 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12547.95952718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -257.42638134
PAW double counting = 13078.58502580 -12513.93865773
entropy T*S EENTRO = 0.00982442
eigenvalues EBANDS = -8471463.71461467
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8470861.84286486 eV
energy without entropy = -8470861.85268928 energy(sigma->0) = -8470861.84613967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 2061
total energy-change (2. order) : 0.6852403E+07 (-0.1354462E+04)
number of electron 138.2863846 magnetization 1.7468006
augmentation part -8.6127575 magnetization -5.0548571
Broyden mixing:
rms(total) = 0.22140E+02 rms(broyden)= 0.22111E+02
rms(prec ) = 0.22145E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0846
0.7177 0.6340 0.5899 0.4345 0.3319 0.1848 0.1848 0.0721 0.0402 0.0402
0.0370 0.0370 0.0291 0.0275 0.0239 0.0239 0.0217 0.0217 0.0145 0.0145
0.0092 0.0083 0.0083 0.0073 0.0073 0.0053 0.0053 0.0048 0.0034 0.0031
0.0031 0.0011 0.0011 0.0010 0.0010 0.0013 0.0008 0.0006 0.0004 0.0002
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 9062.51367815
-Hartree energ DENC = -12546.53514114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.39739586
PAW double counting = 13049.70475000 -12490.61009505
entropy T*S EENTRO = -0.02239765
eigenvalues EBANDS = -1619071.24373653
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1618458.50255040 eV
energy without entropy = -1618458.48015275 energy(sigma->0) = -1618458.49508451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
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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 ### ### ### |
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| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
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