vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.22 20:25:44
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 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 = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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
POTCAR: PAW_PBE C 08Apr2002
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
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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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
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 O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (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 0.361 0.468 0.472- 2 1.66 3 1.66 5 1.85 7 1.86
2 0.429 0.509 0.521- 4 1.43 1 1.66
3 0.348 0.364 0.506- 6 1.41 1 1.66
4 0.498 0.508 0.495- 8 1.11 9 1.12 20 1.12 2 1.43
5 0.289 0.538 0.507- 11 1.09 13 1.10 12 1.10 1 1.85
6 0.372 0.320 0.582- 15 1.09 14 1.10 16 1.11 3 1.41
7 0.370 0.462 0.349- 19 1.09 17 1.10 18 1.10 1 1.86
8 0.525 0.457 0.533- 4 1.11
9 0.503 0.491 0.423- 4 1.12
10 0.742 0.550 0.414-
11 0.244 0.508 0.479- 5 1.09
12 0.283 0.541 0.579- 5 1.10
13 0.293 0.606 0.482- 5 1.10
14 0.380 0.248 0.566- 6 1.10
15 0.419 0.348 0.605- 6 1.09
16 0.335 0.323 0.638- 6 1.11
17 0.376 0.528 0.319- 7 1.10
18 0.413 0.421 0.328- 7 1.10
19 0.326 0.432 0.319- 7 1.09
20 0.520 0.575 0.508- 4 1.12
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained 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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.361119760 0.467958750 0.471971910
0.428689930 0.508709310 0.521355940
0.348191490 0.364078990 0.505562160
0.497567550 0.508031380 0.494867520
0.289239320 0.537675320 0.506695770
0.371594280 0.319567590 0.582048440
0.370196880 0.462005930 0.348936780
0.525459380 0.456668270 0.533231330
0.502751700 0.491174010 0.422787800
0.741737970 0.550022200 0.413827230
0.244139930 0.507791280 0.478636820
0.283139640 0.540938050 0.579288180
0.293117910 0.606159810 0.481709040
0.379531520 0.248454970 0.566083520
0.418798330 0.348160980 0.604702580
0.335224290 0.323358110 0.637557740
0.376462170 0.528165970 0.319068530
0.412681200 0.420673950 0.328222640
0.325657970 0.432316320 0.319329620
0.519708530 0.575108300 0.507768500
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 1 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; 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 -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= -0.914E-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 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 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 = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
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
non-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 11
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36111976 0.46795875 0.47197191
0.42868993 0.50870931 0.52135594
0.34819149 0.36407899 0.50556216
0.49756755 0.50803138 0.49486752
0.28923932 0.53767532 0.50669577
0.37159428 0.31956759 0.58204844
0.37019688 0.46200593 0.34893678
0.52545938 0.45666827 0.53323133
0.50275170 0.49117401 0.42278780
0.74173797 0.55002220 0.41382723
0.24413993 0.50779128 0.47863682
0.28313964 0.54093805 0.57928818
0.29311791 0.60615981 0.48170904
0.37953152 0.24845497 0.56608352
0.41879833 0.34816098 0.60470258
0.33522429 0.32335811 0.63755774
0.37646217 0.52816597 0.31906853
0.41268120 0.42067395 0.32822264
0.32565797 0.43231632 0.31932962
0.51970853 0.57510830 0.50776850
position of ions in cartesian coordinates (Angst):
7.22239520 7.01938125 7.07957865
8.57379860 7.63063965 7.82033910
6.96382980 5.46118485 7.58343240
9.95135100 7.62047070 7.42301280
5.78478640 8.06512980 7.60043655
7.43188560 4.79351385 8.73072660
7.40393760 6.93008895 5.23405170
10.50918760 6.85002405 7.99846995
10.05503400 7.36761015 6.34181700
14.83475940 8.25033300 6.20740845
4.88279860 7.61686920 7.17955230
5.66279280 8.11407075 8.68932270
5.86235820 9.09239715 7.22563560
7.59063040 3.72682455 8.49125280
8.37596660 5.22241470 9.07053870
6.70448580 4.85037165 9.56336610
7.52924340 7.92248955 4.78602795
8.25362400 6.31010925 4.92333960
6.51315940 6.48474480 4.78994430
10.39417060 8.62662450 7.61652750
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 349494. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1812. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1494
Maximum index for augmentation-charges 2267 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3749660E+03 (-0.9281435E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3867.96733644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22889747
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.00740628
eigenvalues EBANDS = -257.87628889
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.96597359 eV
energy without entropy = 374.97337987 energy(sigma->0) = 374.96844235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2860477E+03 (-0.2706742E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3867.96733644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22889747
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04045101
eigenvalues EBANDS = -543.89098816
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 88.91822960 eV
energy without entropy = 88.95868061 energy(sigma->0) = 88.93171327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1754462E+03 (-0.1735411E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3867.96733644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22889747
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -719.32122814
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.52797833 eV
energy without entropy = -86.47155937 energy(sigma->0) = -86.50917201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2647529E+02 (-0.2640652E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3867.96733644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22889747
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -745.79652160
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.00327180 eV
energy without entropy = -112.94685284 energy(sigma->0) = -112.98446548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7179670E+00 (-0.7175884E+00)
number of electron 45.0000027 magnetization
augmentation part 2.1216783 magnetization
Broyden mixing:
rms(total) = 0.19276E+01 rms(broyden)= 0.19258E+01
rms(prec ) = 0.21017E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3867.96733644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.22889747
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -746.51448859
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.72123879 eV
energy without entropy = -113.66481983 energy(sigma->0) = -113.70243247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1038357E+02 (-0.2496903E+01)
number of electron 45.0000023 magnetization
augmentation part 1.8287412 magnetization
Broyden mixing:
rms(total) = 0.93994E+00 rms(broyden)= 0.93971E+00
rms(prec ) = 0.99908E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3388
1.3388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -3965.60131453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.69866762
PAW double counting = 2100.48960158 -2089.98205445
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -642.87135571
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.33767278 eV
energy without entropy = -103.28125382 energy(sigma->0) = -103.31886646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 94
total energy-change (2. order) : 0.1538069E+01 (-0.4350902E+00)
number of electron 45.0000022 magnetization
augmentation part 1.7640761 magnetization
Broyden mixing:
rms(total) = 0.45349E+00 rms(broyden)= 0.45336E+00
rms(prec ) = 0.48082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5678
1.3792 1.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4016.51594389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.65964267
PAW double counting = 3071.31036813 -3061.03180217
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -593.15065075
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.79960330 eV
energy without entropy = -101.74318435 energy(sigma->0) = -101.78079699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4374270E+00 (-0.5566756E-01)
number of electron 45.0000023 magnetization
augmentation part 1.7852337 magnetization
Broyden mixing:
rms(total) = 0.10909E+00 rms(broyden)= 0.10906E+00
rms(prec ) = 0.13217E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5409
2.3166 1.1530 1.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4040.51776966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.08900031
PAW double counting = 3626.03157495 -3615.71013657
entropy T*S EENTRO = -0.05617070
eigenvalues EBANDS = -570.18387634
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36217635 eV
energy without entropy = -101.30600565 energy(sigma->0) = -101.34345278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9746431E-01 (-0.9484824E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7770649 magnetization
Broyden mixing:
rms(total) = 0.48582E-01 rms(broyden)= 0.48560E-01
rms(prec ) = 0.74104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
2.2796 1.1077 1.1077 1.4149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4055.44087658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.81746460
PAW double counting = 3806.26876671 -3795.97841075
entropy T*S EENTRO = -0.03591507
eigenvalues EBANDS = -555.88094263
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26471205 eV
energy without entropy = -101.22879698 energy(sigma->0) = -101.25274036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1039602E+00 (-0.1345408E+00)
number of electron 45.0000024 magnetization
augmentation part 1.6652364 magnetization
Broyden mixing:
rms(total) = 0.61198E+00 rms(broyden)= 0.61086E+00
rms(prec ) = 0.74772E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2304
2.1719 1.7293 1.1041 1.1041 0.0424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4061.80505569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96058390
PAW double counting = 3805.79244077 -3795.49548932
entropy T*S EENTRO = -0.04006811
eigenvalues EBANDS = -549.76628552
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36867229 eV
energy without entropy = -101.32860418 energy(sigma->0) = -101.35531625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1464226E+00 (-0.4542959E-01)
number of electron 45.0000023 magnetization
augmentation part 1.7376265 magnetization
Broyden mixing:
rms(total) = 0.19934E+00 rms(broyden)= 0.19866E+00
rms(prec ) = 0.23964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.0895 1.9584 1.1318 1.1318 0.9553 0.0693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4061.50317232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96608161
PAW double counting = 3792.21883102 -3781.90456521
entropy T*S EENTRO = -0.06278959
eigenvalues EBANDS = -549.92183690
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.22224974 eV
energy without entropy = -101.15946014 energy(sigma->0) = -101.20131987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.9066357E-02 (-0.1518461E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7599720 magnetization
Broyden mixing:
rms(total) = 0.77741E-01 rms(broyden)= 0.77168E-01
rms(prec ) = 0.93503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.3055 2.3055 1.1965 1.0742 1.0181 1.0181 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4064.77371841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.01919313
PAW double counting = 3788.69865666 -3778.37439082
entropy T*S EENTRO = -0.04638944
eigenvalues EBANDS = -546.73986889
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23131609 eV
energy without entropy = -101.18492665 energy(sigma->0) = -101.21585295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1036951E-01 (-0.1503832E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7438420 magnetization
Broyden mixing:
rms(total) = 0.11759E+00 rms(broyden)= 0.11754E+00
rms(prec ) = 0.14762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1895
2.3876 2.3876 1.1294 1.1294 1.0121 1.0121 0.3892 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4069.90804772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.11696518
PAW double counting = 3781.16888371 -3770.84660915
entropy T*S EENTRO = -0.05825770
eigenvalues EBANDS = -541.69982160
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24168561 eV
energy without entropy = -101.18342791 energy(sigma->0) = -101.22226637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.3275619E-02 (-0.4900681E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7622930 magnetization
Broyden mixing:
rms(total) = 0.38738E-01 rms(broyden)= 0.38559E-01
rms(prec ) = 0.48778E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3147
2.6470 2.6470 1.5087 1.5087 1.0902 1.0373 1.0373 0.2879 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4069.83946878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.10696256
PAW double counting = 3776.96592863 -3766.63876590
entropy T*S EENTRO = -0.04189758
eigenvalues EBANDS = -541.77637058
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.23840999 eV
energy without entropy = -101.19651241 energy(sigma->0) = -101.22444413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5975938E-02 (-0.3509240E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7753508 magnetization
Broyden mixing:
rms(total) = 0.38111E-01 rms(broyden)= 0.37849E-01
rms(prec ) = 0.48189E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3025
3.2448 2.5694 1.4094 1.2223 1.2223 1.1060 1.1060 0.7701 0.3061 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4072.27640539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.13931983
PAW double counting = 3770.05016579 -3759.71672025
entropy T*S EENTRO = -0.02748537
eigenvalues EBANDS = -539.39846221
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24438592 eV
energy without entropy = -101.21690056 energy(sigma->0) = -101.23522414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1584797E-02 (-0.1654804E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7703473 magnetization
Broyden mixing:
rms(total) = 0.20794E-01 rms(broyden)= 0.20759E-01
rms(prec ) = 0.24938E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
3.4643 2.5445 1.6293 1.6293 1.2774 0.9425 0.9425 0.8688 0.8688 0.3088
0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4073.51055204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.15957663
PAW double counting = 3768.52491642 -3758.19173633
entropy T*S EENTRO = -0.03430266
eigenvalues EBANDS = -538.17907440
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.24597072 eV
energy without entropy = -101.21166806 energy(sigma->0) = -101.23453650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.5765681E-02 (-0.1161896E-03)
number of electron 45.0000023 magnetization
augmentation part 1.7647257 magnetization
Broyden mixing:
rms(total) = 0.13565E-01 rms(broyden)= 0.13494E-01
rms(prec ) = 0.17792E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
4.3090 2.6711 2.0019 1.7010 1.1905 1.1905 1.0507 1.0507 0.8680 0.8680
0.3075 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4074.84251024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17444097
PAW double counting = 3766.70556201 -3756.37384587
entropy T*S EENTRO = -0.03999113
eigenvalues EBANDS = -536.86059381
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25173640 eV
energy without entropy = -101.21174528 energy(sigma->0) = -101.23840603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.4081386E-02 (-0.6902509E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7683853 magnetization
Broyden mixing:
rms(total) = 0.64634E-02 rms(broyden)= 0.64289E-02
rms(prec ) = 0.81374E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5139
5.1063 2.7263 2.2627 1.8181 1.3641 1.3641 1.0689 1.0689 0.8463 0.8395
0.8395 0.3075 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4075.57101350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17529414
PAW double counting = 3765.15686739 -3754.82421538
entropy T*S EENTRO = -0.03558239
eigenvalues EBANDS = -536.14236971
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25581779 eV
energy without entropy = -101.22023539 energy(sigma->0) = -101.24395699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3286545E-02 (-0.2916600E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7667711 magnetization
Broyden mixing:
rms(total) = 0.42765E-02 rms(broyden)= 0.42658E-02
rms(prec ) = 0.56285E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5863
5.8269 2.8605 2.2285 2.2285 1.6027 1.2009 1.2009 1.0140 1.0140 0.8777
0.8777 0.9006 0.3075 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4075.96989788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17231937
PAW double counting = 3767.38927530 -3757.05657158
entropy T*S EENTRO = -0.03779351
eigenvalues EBANDS = -535.74163770
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.25910433 eV
energy without entropy = -101.22131083 energy(sigma->0) = -101.24650650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1824684E-02 (-0.1334481E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7665228 magnetization
Broyden mixing:
rms(total) = 0.58377E-02 rms(broyden)= 0.58346E-02
rms(prec ) = 0.75573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6603
6.5464 3.2867 2.3880 2.3880 1.5032 1.5032 1.1148 1.1148 1.0105 1.0105
0.8895 0.8867 0.8867 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.14051101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.17057267
PAW double counting = 3768.06286619 -3757.73003096
entropy T*S EENTRO = -0.03818013
eigenvalues EBANDS = -535.57084745
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26092902 eV
energy without entropy = -101.22274889 energy(sigma->0) = -101.24820231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1356097E-02 (-0.1395931E-04)
number of electron 45.0000023 magnetization
augmentation part 1.7677088 magnetization
Broyden mixing:
rms(total) = 0.19287E-02 rms(broyden)= 0.19104E-02
rms(prec ) = 0.22663E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7060
7.0811 3.8486 2.1656 2.1656 2.0334 1.4927 1.1263 1.1263 1.1318 1.0751
1.0751 0.8739 0.8739 0.8505 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.13949404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16613581
PAW double counting = 3768.09438608 -3757.76059636
entropy T*S EENTRO = -0.03685680
eigenvalues EBANDS = -535.57106146
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26228511 eV
energy without entropy = -101.22542831 energy(sigma->0) = -101.24999951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5052473E-03 (-0.4439259E-05)
number of electron 45.0000023 magnetization
augmentation part 1.7677194 magnetization
Broyden mixing:
rms(total) = 0.12288E-02 rms(broyden)= 0.12247E-02
rms(prec ) = 0.14425E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7757
7.8246 4.0250 2.5102 2.5102 1.7663 1.7663 1.3572 1.3572 1.0290 1.0290
0.8857 0.8857 0.9839 0.9839 0.8960 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.16647664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16619278
PAW double counting = 3768.13607033 -3757.80236802
entropy T*S EENTRO = -0.03664370
eigenvalues EBANDS = -535.54476678
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26279036 eV
energy without entropy = -101.22614666 energy(sigma->0) = -101.25057580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3522353E-03 (-0.2566233E-05)
number of electron 45.0000023 magnetization
augmentation part 1.7680711 magnetization
Broyden mixing:
rms(total) = 0.24118E-02 rms(broyden)= 0.24068E-02
rms(prec ) = 0.30657E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8162
8.0466 4.3916 2.6659 2.6659 2.3491 1.5229 1.4051 1.4051 1.1235 1.1235
0.8803 0.8803 0.9923 0.9923 1.0156 0.8560 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.15661980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16525123
PAW double counting = 3767.64240164 -3757.30854599
entropy T*S EENTRO = -0.03620741
eigenvalues EBANDS = -535.55462394
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26314260 eV
energy without entropy = -101.22693519 energy(sigma->0) = -101.25107346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1196599E-03 (-0.1313067E-05)
number of electron 45.0000023 magnetization
augmentation part 1.7677875 magnetization
Broyden mixing:
rms(total) = 0.11529E-02 rms(broyden)= 0.11503E-02
rms(prec ) = 0.14023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8542
8.3924 4.7562 2.7817 2.7817 1.9573 1.9573 1.7829 1.1004 1.1004 1.3106
1.3106 0.8785 0.8785 1.0064 1.0064 0.9888 0.8633 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.18034862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16579511
PAW double counting = 3767.50978954 -3757.17601012
entropy T*S EENTRO = -0.03658996
eigenvalues EBANDS = -535.53109987
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26326226 eV
energy without entropy = -101.22667230 energy(sigma->0) = -101.25106560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7882178E-04 (-0.3767686E-06)
number of electron 45.0000023 magnetization
augmentation part 1.7675129 magnetization
Broyden mixing:
rms(total) = 0.59791E-03 rms(broyden)= 0.59285E-03
rms(prec ) = 0.73073E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8602
8.5183 5.3963 2.5361 2.5361 2.2454 2.2454 1.8238 1.3460 1.3460 1.1316
1.1316 0.8778 0.8778 1.0735 1.0735 0.9224 0.8732 0.8732 0.0683 0.3075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.18229714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16544716
PAW double counting = 3767.50262489 -3757.16897673
entropy T*S EENTRO = -0.03693756
eigenvalues EBANDS = -535.52840338
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.26334108 eV
energy without entropy = -101.22640352 energy(sigma->0) = -101.25102856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.8370823E-02 (-0.8338085E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7682629 magnetization
Broyden mixing:
rms(total) = 0.47237E-02 rms(broyden)= 0.47088E-02
rms(prec ) = 0.50286E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7717
8.5190 5.3964 2.5352 2.5352 2.2470 2.2470 1.8238 1.3461 1.3461 1.1316
1.1316 0.8779 0.8779 1.0735 1.0735 0.9219 0.8731 0.8731 0.3075 0.0683
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.17808365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16548276
PAW double counting = 3767.61128641 -3757.27768500
entropy T*S EENTRO = -0.03650308
eigenvalues EBANDS = -535.54141101
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27171190 eV
energy without entropy = -101.23520882 energy(sigma->0) = -101.25954421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2102878E-01 (-0.2104518E-01)
number of electron 45.0000023 magnetization
augmentation part 1.7685518 magnetization
Broyden mixing:
rms(total) = 0.17017E-01 rms(broyden)= 0.16940E-01
rms(prec ) = 0.17863E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6913
8.5185 5.3967 2.5339 2.5339 2.2494 2.2494 1.8235 1.3462 1.3462 1.1316
1.1316 0.8779 0.8779 1.0732 1.0732 0.9225 0.8729 0.8729 0.3075 0.0683
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.17805979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16549033
PAW double counting = 3767.61144742 -3757.27784657
entropy T*S EENTRO = -0.03651170
eigenvalues EBANDS = -535.56246204
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29274068 eV
energy without entropy = -101.25622898 energy(sigma->0) = -101.28057011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2769307E-03 ( 0.7346697E-02)
number of electron 45.0000023 magnetization
augmentation part 1.7686282 magnetization
Broyden mixing:
rms(total) = 0.37100E-02 rms(broyden)= 0.35381E-02
rms(prec ) = 0.39315E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6177
8.5181 5.3970 2.5302 2.5302 2.2477 2.2477 1.8313 1.3460 1.3460 1.1316
1.1316 0.8779 0.8779 1.0734 1.0734 0.9225 0.8729 0.8729 0.3075 0.0683
0.0008 0.0008 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.17814701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16558773
PAW double counting = 3767.61544255 -3757.28184674
entropy T*S EENTRO = -0.03649169
eigenvalues EBANDS = -535.56221026
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.29246375 eV
energy without entropy = -101.25597206 energy(sigma->0) = -101.28029985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1529580E+05 (-0.1528592E+05)
number of electron 44.9972562 magnetization
augmentation part 0.7741217 magnetization
Broyden mixing:
rms(total) = 0.93352E+01 rms(broyden)= 0.93330E+01
rms(prec ) = 0.95608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5502
8.5186 5.3977 2.5174 2.5174 2.2553 2.2553 1.8420 1.3445 1.3445 1.1315
1.1315 0.8778 0.8778 1.0734 1.0734 0.9222 0.8727 0.8727 0.3075 0.0683
0.0008 0.0008 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.17842297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.16552925
PAW double counting = 3767.62290876 -3757.28931611
entropy T*S EENTRO = -0.05501880
eigenvalues EBANDS = -15831.34605974
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15397.09517794 eV
energy without entropy = -15397.04015915 energy(sigma->0) = -15397.07683834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) : 0.1532499E+05 (-0.5559292E+03)
number of electron 45.0660327 magnetization
augmentation part 1.0326076 magnetization
Broyden mixing:
rms(total) = 0.16846E+01 rms(broyden)= 0.16765E+01
rms(prec ) = 0.20314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
8.5185 5.3719 2.7522 2.3079 2.3079 2.0238 2.0238 1.3437 1.3437 1.1325
1.1325 0.8779 0.8779 1.0651 1.0651 0.9240 0.8683 0.8683 0.3075 0.0683
0.0017 0.0017 0.0001 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4076.01420417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.56371236
PAW double counting = 3769.87799939 -3759.54430507
entropy T*S EENTRO = -0.10824689
eigenvalues EBANDS = -506.86457162
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.10441435 eV
energy without entropy = -71.99616745 energy(sigma->0) = -72.06833205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1709502E+05 (-0.1708044E+05)
number of electron 45.2848965 magnetization
augmentation part 1.8580587 magnetization
Broyden mixing:
rms(total) = 0.16051E+02 rms(broyden)= 0.16043E+02
rms(prec ) = 0.16140E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4301
8.5217 5.3708 2.7422 2.2756 2.2756 2.0906 2.0166 1.3425 1.3425 1.1335
1.1335 0.8780 0.8780 1.0680 1.0680 0.9206 0.8721 0.8721 0.3075 0.0683
0.0019 0.0019 0.0002 0.0003 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4066.89996709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08037847
PAW double counting = 3753.55085873 -3743.19030119
entropy T*S EENTRO = -0.04074902
eigenvalues EBANDS = -17610.60985576
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17167.12443421 eV
energy without entropy = -17167.08368518 energy(sigma->0) = -17167.11085120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6302393E+04 (-0.2356273E+05)
number of electron 45.6256456 magnetization
augmentation part 1.7755645 magnetization
Broyden mixing:
rms(total) = 0.11054E+02 rms(broyden)= 0.11049E+02
rms(prec ) = 0.11249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
8.5280 5.3656 2.7355 2.2855 2.2189 2.2189 1.9369 1.3432 1.3432 1.1340
1.1340 0.8781 0.8781 1.0697 1.0697 0.9204 0.8724 0.8724 0.3075 0.0683
0.0025 0.0025 0.0010 0.0002 0.0003 0.0003 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.06041775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.07677012
PAW double counting = 3754.15182234 -3743.79142003
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -23913.82295781
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23469.51742041 eV
energy without entropy = -23469.46100146 energy(sigma->0) = -23469.49861409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1196005E+05 (-0.1149383E+05)
number of electron 45.9551832 magnetization
augmentation part 1.8255399 magnetization
Broyden mixing:
rms(total) = 0.10300E+02 rms(broyden)= 0.10298E+02
rms(prec ) = 0.10491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
8.5286 5.3664 2.7347 2.2972 2.2303 2.2303 1.9086 1.3436 1.3436 1.1340
1.1340 0.8781 0.8781 1.0707 1.0707 0.9185 0.8736 0.8736 0.3075 0.0683
0.0024 0.0024 0.0009 0.0012 0.0002 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.19280788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.93625355
PAW double counting = 3763.79581476 -3753.43577265
entropy T*S EENTRO = -0.05603730
eigenvalues EBANDS = -11954.50399776
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11509.47134562 eV
energy without entropy = -11509.41530831 energy(sigma->0) = -11509.45266652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9402349E+04 (-0.1715509E+04)
number of electron 47.1024062 magnetization
augmentation part 1.9424491 magnetization
Broyden mixing:
rms(total) = 0.62032E+01 rms(broyden)= 0.62009E+01
rms(prec ) = 0.64023E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
8.5361 5.3696 2.7202 2.2888 2.2888 2.2959 1.8181 1.3491 1.3491 1.1329
1.1329 0.8780 0.8780 1.0691 1.0691 0.9180 0.8740 0.8740 0.3075 0.0683
0.0032 0.0022 0.0022 0.0011 0.0002 0.0007 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.11598381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.34039802
PAW double counting = 3765.53772382 -3755.17739340
entropy T*S EENTRO = -0.04053107
eigenvalues EBANDS = -2552.65146089
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2107.12204566 eV
energy without entropy = -2107.08151459 energy(sigma->0) = -2107.10853530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3691934E+03 (-0.1600890E+04)
number of electron 45.9219907 magnetization
augmentation part 2.1891548 magnetization
Broyden mixing:
rms(total) = 0.58534E+01 rms(broyden)= 0.58504E+01
rms(prec ) = 0.62241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2410
8.5352 5.3709 2.7213 2.2971 2.2971 2.2834 1.8141 1.3497 1.3497 1.1328
1.1328 0.8780 0.8780 1.0691 1.0691 0.9177 0.8742 0.8742 0.3075 0.0683
0.0026 0.0021 0.0021 0.0006 0.0010 0.0010 0.0002 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.08459292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.81187335
PAW double counting = 3765.03407480 -3754.67304404
entropy T*S EENTRO = -0.04673583
eigenvalues EBANDS = -2922.34218945
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2476.31541243 eV
energy without entropy = -2476.26867659 energy(sigma->0) = -2476.29983382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.1291027E+04 (-0.2704618E+04)
number of electron 46.6504000 magnetization
augmentation part 2.4019698 magnetization
Broyden mixing:
rms(total) = 0.84395E+01 rms(broyden)= 0.84347E+01
rms(prec ) = 0.87788E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2013
8.5311 5.3752 2.7200 2.3089 2.3089 2.2817 1.8048 1.3474 1.3474 1.1331
1.1331 0.8779 0.8779 1.0696 1.0696 0.9146 0.8760 0.8760 0.3075 0.0683
0.0031 0.0021 0.0021 0.0009 0.0009 0.0011 0.0011 0.0002 0.0003 0.0003
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.13244131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.53794468
PAW double counting = 3764.29745240 -3753.93704865
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4213.03686373
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3767.34217391 eV
energy without entropy = -3767.28575495 energy(sigma->0) = -3767.32336759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.2913940E+04 (-0.3925640E+04)
number of electron 44.1828471 magnetization
augmentation part 2.7401591 magnetization
Broyden mixing:
rms(total) = 0.86465E+01 rms(broyden)= 0.86434E+01
rms(prec ) = 0.90625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1642
8.5304 5.3788 2.6957 2.3248 2.3248 2.3004 1.7887 1.3463 1.3463 1.1329
1.1329 0.8779 0.8779 1.0684 1.0684 0.9176 0.8752 0.8752 0.3075 0.0683
0.0032 0.0021 0.0021 0.0017 0.0017 0.0011 0.0011 0.0010 0.0002 0.0003
0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.68750150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.77184409
PAW double counting = 3761.65110057 -3751.29034728
entropy T*S EENTRO = -0.05641847
eigenvalues EBANDS = -7127.65581721
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6681.28193814 eV
energy without entropy = -6681.22551967 energy(sigma->0) = -6681.26313199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) : 0.3018920E+04 (-0.2675950E+04)
number of electron 44.2620569 magnetization
augmentation part 2.3893327 magnetization
Broyden mixing:
rms(total) = 0.13946E+02 rms(broyden)= 0.13946E+02
rms(prec ) = 0.14182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
8.5304 5.3829 2.7071 2.3889 2.3148 2.3148 1.7253 1.3563 1.3563 1.1321
1.1321 0.8778 0.8778 1.0696 1.0696 0.9098 0.8765 0.8765 0.3075 0.0683
0.0039 0.0024 0.0024 0.0020 0.0020 0.0012 0.0012 0.0012 0.0011 0.0002
0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.93536755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.57755854
PAW double counting = 3762.43977229 -3752.07768205
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4108.29458212
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3662.36151819 eV
energy without entropy = -3662.30509923 energy(sigma->0) = -3662.34271187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 102
total energy-change (2. order) : 0.8679251E+03 (-0.2302469E+04)
number of electron 47.8867291 magnetization
augmentation part 2.4609134 magnetization
Broyden mixing:
rms(total) = 0.95861E+01 rms(broyden)= 0.95808E+01
rms(prec ) = 0.97080E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0967
8.5339 5.3841 2.6648 2.4462 2.2887 2.2887 1.7349 1.3603 1.3603 1.1326
1.1326 0.8780 0.8780 1.0711 1.0711 0.9099 0.8782 0.8782 0.3075 0.0683
0.0025 0.0025 0.0023 0.0023 0.0026 0.0026 0.0012 0.0012 0.0010 0.0002
0.0001 0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.94669876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.70239020
PAW double counting = 3763.67150077 -3753.30899289
entropy T*S EENTRO = -0.05616045
eigenvalues EBANDS = -3240.48363618
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2794.43639565 eV
energy without entropy = -2794.38023521 energy(sigma->0) = -2794.41767551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.9287342E+03 (-0.3064483E+04)
number of electron 48.8393028 magnetization
augmentation part 2.4024496 magnetization
Broyden mixing:
rms(total) = 0.14720E+02 rms(broyden)= 0.14720E+02
rms(prec ) = 0.14854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0654
8.5334 5.3854 2.6526 2.4667 2.2873 2.2873 1.7301 1.3610 1.3610 1.1325
1.1325 0.8780 0.8780 1.0714 1.0714 0.9095 0.8782 0.8782 0.3075 0.0683
0.0024 0.0024 0.0025 0.0025 0.0026 0.0026 0.0012 0.0012 0.0011 0.0005
0.0005 0.0002 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4069.18593580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.26181565
PAW double counting = 3768.37688193 -3758.01620451
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -4168.53593258
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3723.17059259 eV
energy without entropy = -3723.11417364 energy(sigma->0) = -3723.15178627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6259862E+03 (-0.1314218E+04)
number of electron 44.8153604 magnetization
augmentation part 2.7271792 magnetization
Broyden mixing:
rms(total) = 0.14317E+02 rms(broyden)= 0.14316E+02
rms(prec ) = 0.14522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
8.5343 5.3830 2.6900 2.4430 2.2790 2.2790 1.7345 1.3612 1.3612 1.1325
1.1325 0.8780 0.8780 1.0718 1.0718 0.9090 0.8778 0.8778 0.3075 0.0683
0.0031 0.0031 0.0020 0.0020 0.0025 0.0025 0.0019 0.0019 0.0011 0.0011
0.0010 0.0002 0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4070.59390233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.16957785
PAW double counting = 3774.21374068 -3763.85393174
entropy T*S EENTRO = -0.05560790
eigenvalues EBANDS = -4794.02190139
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4349.15682316 eV
energy without entropy = -4349.10121526 energy(sigma->0) = -4349.13828719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.3967125E+04 (-0.6592362E+04)
number of electron 46.9693424 magnetization
augmentation part 2.4699401 magnetization
Broyden mixing:
rms(total) = 0.29203E+02 rms(broyden)= 0.29203E+02
rms(prec ) = 0.29320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0080
8.5318 5.3903 2.6630 2.4533 2.2804 2.2804 1.7407 1.3609 1.3609 1.1326
1.1326 0.8780 0.8780 1.0735 1.0735 0.9061 0.8797 0.8797 0.3075 0.0683
0.0035 0.0035 0.0020 0.0020 0.0026 0.0026 0.0023 0.0023 0.0011 0.0011
0.0006 0.0010 0.0002 0.0001 0.0005 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4070.36206259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.61734649
PAW double counting = 3775.97883334 -3765.61971495
entropy T*S EENTRO = -0.05623742
eigenvalues EBANDS = -8759.82562722
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8316.28226067 eV
energy without entropy = -8316.22602326 energy(sigma->0) = -8316.26351487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1368659E+04 (-0.6712824E+04)
number of electron 44.2024059 magnetization
augmentation part 2.5839624 magnetization
Broyden mixing:
rms(total) = 0.11954E+02 rms(broyden)= 0.11953E+02
rms(prec ) = 0.12190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
8.5328 5.3991 2.7193 2.4047 2.2822 2.2822 1.7202 1.3694 1.3694 1.1329
1.1329 0.8781 0.8781 1.0750 1.0750 0.9038 0.8803 0.8803 0.3075 0.0683
0.0055 0.0041 0.0041 0.0028 0.0028 0.0017 0.0017 0.0020 0.0020 0.0011
0.0011 0.0010 0.0003 0.0002 0.0005 0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4070.59639307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.43387421
PAW double counting = 3775.26626005 -3764.90744889
entropy T*S EENTRO = -0.05641446
eigenvalues EBANDS = -7391.74836806
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6947.62328854 eV
energy without entropy = -6947.56687408 energy(sigma->0) = -6947.60448372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5621488E+04 (-0.9071539E+03)
number of electron 49.2843181 magnetization
augmentation part 2.6055179 magnetization
Broyden mixing:
rms(total) = 0.12159E+02 rms(broyden)= 0.12156E+02
rms(prec ) = 0.12226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9572
8.5313 5.4007 2.7143 2.4202 2.2796 2.2796 1.7120 1.3696 1.3696 1.1330
1.1330 0.8781 0.8781 1.0757 1.0757 0.9029 0.8809 0.8809 0.3075 0.0683
0.0057 0.0057 0.0041 0.0041 0.0029 0.0028 0.0028 0.0018 0.0018 0.0017
0.0011 0.0011 0.0010 0.0003 0.0002 0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4070.80624079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.32064135
PAW double counting = 3773.23775202 -3762.87220700
entropy T*S EENTRO = -0.04541173
eigenvalues EBANDS = -1768.95472865
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1326.13499314 eV
energy without entropy = -1326.08958141 energy(sigma->0) = -1326.11985590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1964176E+04 (-0.1316225E+04)
number of electron 48.1887996 magnetization
augmentation part 2.4281724 magnetization
Broyden mixing:
rms(total) = 0.14260E+02 rms(broyden)= 0.14260E+02
rms(prec ) = 0.14402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9343
8.5297 5.4041 2.7630 2.3046 2.3046 2.3450 1.7128 1.3702 1.3702 1.1323
1.1323 0.8780 0.8780 1.0741 1.0741 0.9009 0.8797 0.8797 0.3075 0.0683
0.0108 0.0108 0.0076 0.0076 0.0050 0.0050 0.0028 0.0028 0.0018 0.0018
0.0015 0.0011 0.0011 0.0010 0.0003 0.0002 0.0005 0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4079.31256077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.06835626
PAW double counting = 3803.09692457 -3792.74183389
entropy T*S EENTRO = -0.05581571
eigenvalues EBANDS = -3726.35115123
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3290.31087911 eV
energy without entropy = -3290.25506339 energy(sigma->0) = -3290.29227387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.4593617E+04 (-0.6382030E+04)
number of electron 47.7357437 magnetization
augmentation part 2.0388151 magnetization
Broyden mixing:
rms(total) = 0.19102E+02 rms(broyden)= 0.19100E+02
rms(prec ) = 0.19218E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
8.5320 5.3995 2.8048 2.3207 2.3207 2.2899 1.7087 1.3723 1.3723 1.1328
1.1328 0.8781 0.8781 1.0726 1.0726 0.9037 0.8791 0.8791 0.3075 0.0683
0.0110 0.0110 0.0081 0.0081 0.0050 0.0050 0.0028 0.0028 0.0018 0.0018
0.0015 0.0011 0.0011 0.0010 0.0003 0.0002 0.0005 0.0001 0.0003 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4079.56180765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.72935365
PAW double counting = 3803.05333292 -3792.69878295
entropy T*S EENTRO = -0.05641887
eigenvalues EBANDS = -8319.37871224
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7883.92783347 eV
energy without entropy = -7883.87141460 energy(sigma->0) = -7883.90902718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.3990400E+04 (-0.1551227E+04)
number of electron 43.6729387 magnetization
augmentation part 2.0049791 magnetization
Broyden mixing:
rms(total) = 0.27448E+02 rms(broyden)= 0.27447E+02
rms(prec ) = 0.27545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8902
8.5327 5.3983 2.8096 2.3207 2.3207 2.2859 1.7095 1.3722 1.3722 1.1328
1.1328 0.8781 0.8781 1.0725 1.0725 0.9035 0.8790 0.8790 0.3075 0.0683
0.0109 0.0109 0.0081 0.0081 0.0050 0.0050 0.0028 0.0028 0.0018 0.0018
0.0015 0.0011 0.0011 0.0010 0.0003 0.0003 0.0002 0.0001 0.0003 0.0003
0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4080.53008626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.91936259
PAW double counting = 3814.07726162 -3803.72483188
entropy T*S EENTRO = -0.03866215
eigenvalues EBANDS = -4327.21628940
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3893.52804381 eV
energy without entropy = -3893.48938166 energy(sigma->0) = -3893.51515643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2936987E+04 (-0.8584699E+03)
number of electron 48.6923499 magnetization
augmentation part 2.3604442 magnetization
Broyden mixing:
rms(total) = 0.11367E+02 rms(broyden)= 0.11366E+02
rms(prec ) = 0.11478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
8.5362 5.3984 2.7835 2.3612 2.3039 2.3039 1.6829 1.3752 1.3752 1.1325
1.1325 0.8781 0.8781 1.0720 1.0720 0.9072 0.8769 0.8769 0.3075 0.0683
0.0124 0.0124 0.0100 0.0100 0.0049 0.0049 0.0021 0.0028 0.0028 0.0018
0.0018 0.0015 0.0011 0.0011 0.0010 0.0009 0.0009 0.0003 0.0002 0.0001
0.0005 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4079.10321754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.44890551
PAW double counting = 3817.22496881 -3806.87181485
entropy T*S EENTRO = -0.03664580
eigenvalues EBANDS = -7264.16205138
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6830.51465360 eV
energy without entropy = -6830.47800780 energy(sigma->0) = -6830.50243833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) :-0.6531223E+04 (-0.1241801E+05)
number of electron 46.7910700 magnetization
augmentation part 2.0438492 magnetization
Broyden mixing:
rms(total) = 0.24646E+02 rms(broyden)= 0.24646E+02
rms(prec ) = 0.24820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8518
8.5369 5.4136 2.7488 2.3605 2.3605 2.3608 1.6365 1.3800 1.3800 1.1322
1.1322 0.8780 0.8780 1.0718 1.0718 0.9082 0.8763 0.8763 0.3075 0.0683
0.0142 0.0142 0.0141 0.0141 0.0120 0.0048 0.0048 0.0038 0.0028 0.0028
0.0018 0.0018 0.0015 0.0011 0.0011 0.0010 0.0010 0.0010 0.0003 0.0002
0.0001 0.0003 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4084.59753180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.79796496
PAW double counting = 3881.37112729 -3871.01692402
entropy T*S EENTRO = -0.05641893
eigenvalues EBANDS = -13792.22114818
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13361.73772901 eV
energy without entropy = -13361.68131008 energy(sigma->0) = -13361.71892270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.9921795E+04 (-0.1496073E+04)
number of electron 46.2972306 magnetization
augmentation part 1.9517477 magnetization
Broyden mixing:
rms(total) = 0.10853E+02 rms(broyden)= 0.10852E+02
rms(prec ) = 0.11066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7859
8.4715 5.3643 2.6074 2.6074 1.7772 1.7772 1.6414 1.2052 1.2052 1.2888
1.1572 0.9148 0.9148 0.3163 0.0679 0.0179 0.0179 0.0142 0.0142 0.0120
0.0120 0.0034 0.0039 0.0039 0.0033 0.0033 0.0017 0.0017 0.0015 0.0011
0.0011 0.0010 0.0010 0.0011 0.0003 0.0002 0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4084.28245394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.69748403
PAW double counting = 3884.08653046 -3873.73278970
entropy T*S EENTRO = -0.05641894
eigenvalues EBANDS = -3869.64026828
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3439.94271471 eV
energy without entropy = -3439.88629577 energy(sigma->0) = -3439.92390839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7705167E+03 (-0.3618165E+04)
number of electron 46.3752379 magnetization
augmentation part 2.0508740 magnetization
Broyden mixing:
rms(total) = 0.12564E+02 rms(broyden)= 0.12564E+02
rms(prec ) = 0.12706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7669
8.4729 5.3585 2.5960 2.5960 1.7738 1.7738 1.6418 1.2074 1.2074 1.3049
1.1535 0.9149 0.9149 0.3165 0.0680 0.0214 0.0214 0.0151 0.0151 0.0152
0.0152 0.0072 0.0042 0.0042 0.0034 0.0031 0.0031 0.0017 0.0017 0.0013
0.0013 0.0011 0.0011 0.0010 0.0010 0.0004 0.0004 0.0004 0.0003 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4094.64224744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.53465781
PAW double counting = 3809.05784872 -3798.66674948
entropy T*S EENTRO = -0.05631129
eigenvalues EBANDS = -4629.67180782
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4210.45940782 eV
energy without entropy = -4210.40309653 energy(sigma->0) = -4210.44063739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.2594686E+04 (-0.8908980E+03)
number of electron 48.9550321 magnetization
augmentation part 2.9878410 magnetization
Broyden mixing:
rms(total) = 0.82484E+01 rms(broyden)= 0.82371E+01
rms(prec ) = 0.84836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7491
8.4736 5.3562 2.5966 2.5966 1.7728 1.7728 1.6377 1.2077 1.2077 1.3049
1.1537 0.9151 0.9151 0.3164 0.0680 0.0273 0.0165 0.0165 0.0178 0.0178
0.0158 0.0158 0.0073 0.0046 0.0046 0.0032 0.0031 0.0031 0.0017 0.0017
0.0017 0.0017 0.0011 0.0011 0.0007 0.0007 0.0008 0.0008 0.0003 0.0004
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4083.44172131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.19566497
PAW double counting = 3800.75143112 -3790.32939260
entropy T*S EENTRO = -0.05418609
eigenvalues EBANDS = -2045.88026378
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1615.77326602 eV
energy without entropy = -1615.71907993 energy(sigma->0) = -1615.75520399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.5453178E+04 (-0.6153780E+04)
number of electron 47.3417553 magnetization
augmentation part 2.1203138 magnetization
Broyden mixing:
rms(total) = 0.26042E+02 rms(broyden)= 0.26041E+02
rms(prec ) = 0.26153E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7326
8.4713 5.3585 2.6012 2.6012 1.7726 1.7726 1.6349 1.2051 1.2051 1.3029
1.1538 0.9163 0.9163 0.3164 0.0680 0.0333 0.0216 0.0216 0.0211 0.0211
0.0158 0.0158 0.0130 0.0130 0.0043 0.0043 0.0034 0.0030 0.0030 0.0017
0.0017 0.0013 0.0013 0.0011 0.0011 0.0009 0.0009 0.0005 0.0005 0.0004
0.0003 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4096.40182459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.40092418
PAW double counting = 3779.88811826 -3769.47287132
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -7489.29479915
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7068.95166992 eV
energy without entropy = -7068.89525096 energy(sigma->0) = -7068.93286360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.7643304E+03 (-0.6126846E+04)
number of electron 44.3397141 magnetization
augmentation part 1.9019233 magnetization
Broyden mixing:
rms(total) = 0.17097E+02 rms(broyden)= 0.17097E+02
rms(prec ) = 0.17297E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7167
8.4699 5.3686 2.5944 2.5944 1.7842 1.7842 1.6308 1.2051 1.2051 1.2954
1.1537 0.9163 0.9163 0.3164 0.0679 0.0306 0.0306 0.0276 0.0227 0.0227
0.0183 0.0183 0.0154 0.0154 0.0042 0.0042 0.0034 0.0032 0.0032 0.0017
0.0017 0.0016 0.0016 0.0011 0.0011 0.0010 0.0010 0.0010 0.0002 0.0002
0.0005 0.0003 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4096.05271507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.58303375
PAW double counting = 3780.19104115 -3769.77534498
entropy T*S EENTRO = -0.03394140
eigenvalues EBANDS = -8252.17933860
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7833.28206349 eV
energy without entropy = -7833.24812209 energy(sigma->0) = -7833.27074969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 134
total energy-change (2. order) : 0.3426618E+03 (-0.6714709E+04)
number of electron 48.0092470 magnetization
augmentation part 1.6803884 magnetization
Broyden mixing:
rms(total) = 0.28200E+02 rms(broyden)= 0.28200E+02
rms(prec ) = 0.28287E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5415
6.9557 4.1863 1.9007 1.9007 1.6178 1.6178 1.2322 1.2322 0.5622 0.0881
0.0755 0.0518 0.0518 0.0237 0.0237 0.0251 0.0236 0.0236 0.0171 0.0151
0.0048 0.0048 0.0030 0.0033 0.0033 0.0020 0.0020 0.0019 0.0019 0.0011
0.0011 0.0009 0.0009 0.0010 0.0003 0.0001 0.0001 0.0003 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4081.25748170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.91682540
PAW double counting = 3803.09850379 -3792.55465768
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -7922.75219479
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7490.62022227 eV
energy without entropy = -7490.56380331 energy(sigma->0) = -7490.60141595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) : 0.2842916E+04 (-0.3483917E+04)
number of electron 45.4138287 magnetization
augmentation part 1.6605673 magnetization
Broyden mixing:
rms(total) = 0.16617E+02 rms(broyden)= 0.16616E+02
rms(prec ) = 0.16782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
6.9568 4.1868 1.8969 1.8969 1.6275 1.6275 1.2228 1.2228 0.5702 0.0859
0.0694 0.0465 0.0465 0.0290 0.0290 0.0283 0.0171 0.0196 0.0196 0.0122
0.0122 0.0032 0.0040 0.0040 0.0034 0.0034 0.0033 0.0016 0.0016 0.0012
0.0012 0.0011 0.0011 0.0009 0.0009 0.0002 0.0002 0.0001 0.0003 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4077.59220494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.17114028
PAW double counting = 3797.49149960 -3786.98792575
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -5084.71537937
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4647.70408748 eV
energy without entropy = -4647.64766852 energy(sigma->0) = -4647.68528116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.5668319E+03 (-0.2861543E+04)
number of electron 43.7290617 magnetization
augmentation part 1.6702247 magnetization
Broyden mixing:
rms(total) = 0.14830E+02 rms(broyden)= 0.14830E+02
rms(prec ) = 0.15032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5187
6.9848 4.1869 1.8998 1.8998 1.6391 1.6391 1.2229 1.2229 0.5529 0.0841
0.0649 0.0649 0.0487 0.0487 0.0386 0.0296 0.0232 0.0232 0.0223 0.0223
0.0177 0.0140 0.0048 0.0048 0.0031 0.0033 0.0033 0.0019 0.0019 0.0018
0.0018 0.0011 0.0011 0.0010 0.0010 0.0010 0.0003 0.0001 0.0001 0.0003
0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4075.18283063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.46920936
PAW double counting = 3775.10029169 -3764.60718766
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -5652.24420684
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5214.53594138 eV
energy without entropy = -5214.47952242 energy(sigma->0) = -5214.51713506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6605057E+04 (-0.6989883E+04)
number of electron 47.9549532 magnetization
augmentation part 1.2042338 magnetization
Broyden mixing:
rms(total) = 0.13533E+02 rms(broyden)= 0.13533E+02
rms(prec ) = 0.13716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5084
7.0229 4.2092 2.0096 1.7850 1.6563 1.6563 1.2246 1.2246 0.5504 0.0850
0.0621 0.0469 0.0469 0.0381 0.0381 0.0351 0.0225 0.0225 0.0238 0.0238
0.0160 0.0134 0.0119 0.0050 0.0050 0.0044 0.0028 0.0028 0.0035 0.0021
0.0016 0.0016 0.0011 0.0011 0.0009 0.0009 0.0009 0.0003 0.0001 0.0005
0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4073.45957516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.16595311
PAW double counting = 3771.07426110 -3760.58113306
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -12258.72135248
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11819.59306378 eV
energy without entropy = -11819.53664482 energy(sigma->0) = -11819.57425746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 118
total energy-change (2. order) :-0.4329674E+05 (-0.5431840E+05)
number of electron 48.4619034 magnetization
augmentation part 1.3715629 magnetization
Broyden mixing:
rms(total) = 0.24272E+02 rms(broyden)= 0.24272E+02
rms(prec ) = 0.24388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4982
7.0645 4.2434 2.0033 1.8156 1.6248 1.6248 1.2239 1.2239 0.5483 0.0856
0.0595 0.0595 0.0509 0.0509 0.0346 0.0253 0.0237 0.0237 0.0235 0.0235
0.0175 0.0124 0.0124 0.0126 0.0044 0.0044 0.0032 0.0035 0.0035 0.0029
0.0017 0.0017 0.0015 0.0015 0.0011 0.0011 0.0007 0.0007 0.0003 0.0001
0.0001 0.0006 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4072.33203136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.77728463
PAW double counting = 3779.95719139 -3769.45065101
entropy T*S EENTRO = -0.03962603
eigenvalues EBANDS = -55558.22731625
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55116.32994697 eV
energy without entropy = -55116.29032093 energy(sigma->0) = -55116.31673829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.2942772E+05 (-0.7946298E+05)
number of electron 46.0865096 magnetization
augmentation part 1.6000159 magnetization
Broyden mixing:
rms(total) = 0.39355E+02 rms(broyden)= 0.39355E+02
rms(prec ) = 0.39496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1569
2.3783 1.5290 0.7575 1.0284 0.0667 0.0667 0.0636 0.0636 0.0405 0.0405
0.0327 0.0327 0.0270 0.0270 0.0235 0.0191 0.0132 0.0132 0.0077 0.0074
0.0074 0.0039 0.0039 0.0036 0.0024 0.0024 0.0021 0.0027 0.0016 0.0016
0.0012 0.0012 0.0009 0.0009 0.0006 0.0003 0.0004 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4072.36006421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.12073885
PAW double counting = 3777.86328388 -3767.36010334
entropy T*S EENTRO = -0.04071957
eigenvalues EBANDS = -84986.25517977
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84544.04684248 eV
energy without entropy = -84544.00612291 energy(sigma->0) = -84544.03326929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.7236845E+05 (-0.1394705E+06)
number of electron 45.7456950 magnetization
augmentation part 1.2738185 magnetization
Broyden mixing:
rms(total) = 0.53800E+02 rms(broyden)= 0.53799E+02
rms(prec ) = 0.53906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1540
2.3839 1.5375 0.7680 1.0280 0.0669 0.0669 0.0680 0.0680 0.0353 0.0353
0.0348 0.0348 0.0304 0.0304 0.0239 0.0188 0.0130 0.0130 0.0102 0.0071
0.0065 0.0065 0.0047 0.0047 0.0017 0.0017 0.0024 0.0024 0.0011 0.0011
0.0017 0.0017 0.0011 0.0011 0.0006 0.0006 0.0007 0.0003 0.0001 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.38434945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.13624876
PAW double counting = 3804.59849864 -3794.08533509
entropy T*S EENTRO = -0.05641895
eigenvalues EBANDS = -157343.68591550
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156912.49206993 eV
energy without entropy = -156912.43565098 energy(sigma->0) = -156912.47326361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1206818E+06 (-0.2698191E+06)
number of electron 45.9434922 magnetization
augmentation part 0.8994865 magnetization
Broyden mixing:
rms(total) = 0.37596E+02 rms(broyden)= 0.37595E+02
rms(prec ) = 0.37775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1508
2.3801 1.5376 0.7736 1.0265 0.0734 0.0734 0.0605 0.0605 0.0423 0.0423
0.0388 0.0388 0.0298 0.0298 0.0243 0.0183 0.0117 0.0117 0.0062 0.0062
0.0060 0.0071 0.0064 0.0049 0.0049 0.0019 0.0019 0.0023 0.0012 0.0012
0.0019 0.0016 0.0016 0.0012 0.0012 0.0006 0.0006 0.0006 0.0004 0.0002
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.16374561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.37066489
PAW double counting = 3804.14332033 -3793.63191136
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -278024.94799059
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277594.30087963 eV
energy without entropy = -277594.24446067 energy(sigma->0) = -277594.28207331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) : 0.2738421E+06 (-0.9627943E+03)
number of electron 46.3543811 magnetization
augmentation part 1.7213269 magnetization
Broyden mixing:
rms(total) = 0.94480E+01 rms(broyden)= 0.94469E+01
rms(prec ) = 0.96008E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1509
2.4158 1.5354 1.0355 0.7641 0.1250 0.0771 0.0771 0.0621 0.0621 0.0422
0.0422 0.0319 0.0319 0.0268 0.0268 0.0254 0.0192 0.0123 0.0123 0.0068
0.0068 0.0055 0.0055 0.0059 0.0059 0.0037 0.0034 0.0034 0.0015 0.0025
0.0025 0.0017 0.0017 0.0012 0.0012 0.0007 0.0007 0.0006 0.0004 0.0003
0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4081.58654298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.63609547
PAW double counting = 3805.61579671 -3795.08274450
entropy T*S EENTRO = -0.05641601
eigenvalues EBANDS = -4182.70564702
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3752.19425666 eV
energy without entropy = -3752.13784065 energy(sigma->0) = -3752.17545132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8311765E+05 (-0.6588974E+04)
number of electron 46.6405934 magnetization
augmentation part 1.5208110 magnetization
Broyden mixing:
rms(total) = 0.22281E+02 rms(broyden)= 0.22280E+02
rms(prec ) = 0.22536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1557
2.4489 1.5375 1.0358 0.7560 0.1736 0.1736 0.1217 0.1217 0.0850 0.0466
0.0466 0.0430 0.0430 0.0276 0.0276 0.0278 0.0246 0.0182 0.0179 0.0126
0.0075 0.0075 0.0057 0.0057 0.0055 0.0055 0.0048 0.0019 0.0019 0.0022
0.0022 0.0017 0.0017 0.0009 0.0009 0.0012 0.0012 0.0006 0.0006 0.0007
0.0002 0.0004 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4080.43412639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.76605451
PAW double counting = 3845.27519500 -3834.81771390
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -87301.56188683
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86869.84369489 eV
energy without entropy = -86869.78727594 energy(sigma->0) = -86869.82488857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 132
total energy-change (2. order) : 0.1903062E+05 (-0.6584243E+05)
number of electron 45.5942220 magnetization
augmentation part 1.2571875 magnetization
Broyden mixing:
rms(total) = 0.35857E+02 rms(broyden)= 0.35857E+02
rms(prec ) = 0.36061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0244
0.1623 0.1623 0.0885 0.0885 0.0591 0.0591 0.0445 0.0445 0.0369 0.0369
0.0298 0.0218 0.0218 0.0246 0.0140 0.0140 0.0138 0.0067 0.0067 0.0064
0.0064 0.0033 0.0033 0.0027 0.0030 0.0030 0.0019 0.0019 0.0013 0.0009
0.0012 0.0012 0.0006 0.0008 0.0008 0.0005 0.0004 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4078.59127149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.48964452
PAW double counting = 3844.43424556 -3834.01672045
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -68273.46887921
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67839.22419836 eV
energy without entropy = -67839.16777940 energy(sigma->0) = -67839.20539204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.6358246E+05 (-0.4690838E+04)
number of electron 46.0443234 magnetization
augmentation part 2.1288781 magnetization
Broyden mixing:
rms(total) = 0.12298E+02 rms(broyden)= 0.12296E+02
rms(prec ) = 0.12485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0276
0.1983 0.1983 0.1147 0.1147 0.0603 0.0603 0.0540 0.0425 0.0425 0.0394
0.0258 0.0258 0.0224 0.0224 0.0137 0.0137 0.0138 0.0138 0.0068 0.0068
0.0062 0.0062 0.0034 0.0034 0.0030 0.0026 0.0026 0.0020 0.0020 0.0010
0.0013 0.0007 0.0010 0.0010 0.0009 0.0009 0.0005 0.0004 0.0003 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.75335766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.15706836
PAW double counting = 3847.33692201 -3836.96460926
entropy T*S EENTRO = -0.05623412
eigenvalues EBANDS = -4686.46462867
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4256.75963767 eV
energy without entropy = -4256.70340355 energy(sigma->0) = -4256.74089296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1824459E+05 (-0.6589632E+04)
number of electron 47.0592044 magnetization
augmentation part 1.9814021 magnetization
Broyden mixing:
rms(total) = 0.28626E+02 rms(broyden)= 0.28625E+02
rms(prec ) = 0.28820E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0314
0.2342 0.2342 0.1168 0.1168 0.0703 0.0648 0.0648 0.0545 0.0545 0.0505
0.0335 0.0335 0.0308 0.0308 0.0228 0.0146 0.0146 0.0117 0.0090 0.0090
0.0067 0.0067 0.0054 0.0037 0.0037 0.0039 0.0039 0.0020 0.0012 0.0013
0.0013 0.0016 0.0016 0.0014 0.0008 0.0008 0.0006 0.0003 0.0001 0.0001
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4083.15835893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.84344063
PAW double counting = 3852.30107995 -3841.76765250
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -22931.50052880
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22501.35323694 eV
energy without entropy = -22501.29681798 energy(sigma->0) = -22501.33443062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.8184335E+03 (-0.2185955E+05)
number of electron 45.8810857 magnetization
augmentation part 1.6907882 magnetization
Broyden mixing:
rms(total) = 0.15675E+02 rms(broyden)= 0.15675E+02
rms(prec ) = 0.15871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0363
0.2972 0.2972 0.1374 0.1374 0.1028 0.1028 0.0746 0.0500 0.0500 0.0501
0.0270 0.0270 0.0207 0.0188 0.0188 0.0194 0.0194 0.0183 0.0183 0.0137
0.0137 0.0059 0.0059 0.0052 0.0052 0.0052 0.0036 0.0029 0.0013 0.0017
0.0017 0.0015 0.0015 0.0013 0.0009 0.0009 0.0005 0.0004 0.0003 0.0003
0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.28361991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.05635109
PAW double counting = 3840.52617333 -3829.90512507
entropy T*S EENTRO = -0.05606239
eigenvalues EBANDS = -22115.24261717
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21682.91969845 eV
energy without entropy = -21682.86363606 energy(sigma->0) = -21682.90101099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2813797E+09 (-0.2812711E+09)
number of electron 45.0400481 magnetization
augmentation part 0.7906806 magnetization
Broyden mixing:
rms(total) = 0.72341E+02 rms(broyden)= 0.72340E+02
rms(prec ) = 0.72476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0357
0.2804 0.2804 0.1403 0.1403 0.1048 0.1048 0.0753 0.0514 0.0514 0.0452
0.0262 0.0262 0.0236 0.0259 0.0259 0.0222 0.0222 0.0236 0.0169 0.0169
0.0147 0.0062 0.0062 0.0058 0.0058 0.0035 0.0035 0.0038 0.0027 0.0018
0.0018 0.0014 0.0019 0.0019 0.0013 0.0013 0.0013 0.0007 0.0007 0.0005
0.0004 0.0003 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.33773926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.03494382
PAW double counting = 3819.37603072 -3808.56152155
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = ******************
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3502621E+11 (-0.2965698E+11)
number of electron 45.0000734 magnetization
augmentation part 0.8466609 magnetization
Broyden mixing:
rms(total) = 0.13315E+03 rms(broyden)= 0.13314E+03
rms(prec ) = 0.13321E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0348
0.2475 0.2475 0.1097 0.1097 0.0991 0.0991 0.0667 0.0596 0.0489 0.0489
0.0364 0.0324 0.0313 0.0260 0.0185 0.0185 0.0150 0.0150 0.0100 0.0065
0.0065 0.0060 0.0049 0.0049 0.0035 0.0031 0.0031 0.0026 0.0026 0.0011
0.0011 0.0012 0.0012 0.0009 0.0007 0.0003 0.0005 0.0005 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4082.18427223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 141.25656736
PAW double counting = 3819.70220074 -3808.88831729
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = ******************
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) : 0.3530761E+11 (-0.2474071E+04)
number of electron 45.6184013 magnetization
augmentation part 2.4790737 magnetization
Broyden mixing:
rms(total) = 0.11242E+02 rms(broyden)= 0.11231E+02
rms(prec ) = 0.11344E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0470
0.4909 0.2713 0.2713 0.1203 0.1203 0.0862 0.0862 0.0715 0.0715 0.0504
0.0504 0.0278 0.0278 0.0296 0.0198 0.0198 0.0183 0.0144 0.0144 0.0080
0.0077 0.0077 0.0061 0.0060 0.0060 0.0034 0.0034 0.0033 0.0033 0.0014
0.0014 0.0011 0.0010 0.0010 0.0006 0.0006 0.0005 0.0005 0.0002 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4067.86459049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.61423040
PAW double counting = 3782.14897022 -3770.86833636
entropy T*S EENTRO = -0.05630348
eigenvalues EBANDS = -239.47836665
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 204.48080531 eV
energy without entropy = 204.53710879 energy(sigma->0) = 204.49957314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) :-0.2807954E+03 (-0.2819687E+03)
number of electron 45.0088633 magnetization
augmentation part 1.6517699 magnetization
Broyden mixing:
rms(total) = 0.14194E+01 rms(broyden)= 0.14162E+01
rms(prec ) = 0.14512E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0644
0.6353 0.6353 0.2733 0.2733 0.1183 0.1183 0.0880 0.0880 0.0707 0.0707
0.0501 0.0501 0.0272 0.0297 0.0229 0.0183 0.0183 0.0194 0.0143 0.0143
0.0071 0.0082 0.0078 0.0078 0.0065 0.0065 0.0036 0.0036 0.0032 0.0032
0.0014 0.0014 0.0010 0.0010 0.0011 0.0007 0.0007 0.0006 0.0006 0.0003
0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4056.64856543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.50296587
PAW double counting = 4007.39631351 -3997.99052985
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -528.50354707
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.31458026 eV
energy without entropy = -76.25816130 energy(sigma->0) = -76.29577394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) :-0.2703910E+02 (-0.2428706E+02)
number of electron 44.9995414 magnetization
augmentation part 1.8683254 magnetization
Broyden mixing:
rms(total) = 0.61238E+00 rms(broyden)= 0.61052E+00
rms(prec ) = 0.65519E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0760
0.7008 0.7008 0.4338 0.2764 0.2764 0.1179 0.1179 0.0878 0.0878 0.0712
0.0712 0.0506 0.0506 0.0295 0.0218 0.0218 0.0181 0.0181 0.0184 0.0144
0.0144 0.0106 0.0073 0.0073 0.0062 0.0062 0.0059 0.0059 0.0035 0.0035
0.0028 0.0015 0.0015 0.0011 0.0007 0.0007 0.0009 0.0009 0.0003 0.0006
0.0006 0.0003 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4066.66131109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.28583758
PAW double counting = 3976.28640731 -3966.61876859
entropy T*S EENTRO = -0.05630711
eigenvalues EBANDS = -545.57473956
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.35367979 eV
energy without entropy = -103.29737267 energy(sigma->0) = -103.33491075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3162769E+04 (-0.3143182E+04)
number of electron 45.1134015 magnetization
augmentation part 1.1571755 magnetization
Broyden mixing:
rms(total) = 0.19180E+02 rms(broyden)= 0.19176E+02
rms(prec ) = 0.19264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0755
0.7018 0.7018 0.4342 0.2762 0.2762 0.1220 0.1220 0.0862 0.0862 0.0806
0.0806 0.0539 0.0539 0.0245 0.0245 0.0287 0.0228 0.0228 0.0150 0.0150
0.0146 0.0146 0.0145 0.0064 0.0064 0.0065 0.0065 0.0034 0.0034 0.0026
0.0023 0.0019 0.0019 0.0014 0.0012 0.0012 0.0011 0.0011 0.0007 0.0007
0.0003 0.0004 0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4070.18853951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.44070339
PAW double counting = 3945.72317527 -3935.90587132
entropy T*S EENTRO = -0.05290987
eigenvalues EBANDS = -3705.12452386
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3266.12276424 eV
energy without entropy = -3266.06985437 energy(sigma->0) = -3266.10512762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.6737949E+04 (-0.1006186E+05)
number of electron 44.9684574 magnetization
augmentation part 1.5495084 magnetization
Broyden mixing:
rms(total) = 0.40555E+02 rms(broyden)= 0.40553E+02
rms(prec ) = 0.40619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0681
0.5964 0.5964 0.3801 0.1760 0.1760 0.0891 0.0891 0.0885 0.0885 0.0724
0.0724 0.0457 0.0457 0.0341 0.0250 0.0265 0.0154 0.0154 0.0130 0.0130
0.0130 0.0092 0.0057 0.0057 0.0063 0.0051 0.0041 0.0041 0.0022 0.0022
0.0011 0.0010 0.0010 0.0016 0.0010 0.0005 0.0005 0.0002 0.0002 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4069.50754210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.08750120
PAW double counting = 3949.01646971 -3939.18653828
entropy T*S EENTRO = -0.03526892
eigenvalues EBANDS = -10444.43146059
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10004.07163730 eV
energy without entropy = -10004.03636838 energy(sigma->0) = -10004.05988099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.2601885E+04 (-0.7390436E+04)
number of electron 45.9947135 magnetization
augmentation part 0.7705109 magnetization
Broyden mixing:
rms(total) = 0.23522E+02 rms(broyden)= 0.23521E+02
rms(prec ) = 0.23664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0678
0.6028 0.6028 0.3811 0.1839 0.1839 0.0911 0.0911 0.0838 0.0838 0.0723
0.0723 0.0501 0.0501 0.0286 0.0218 0.0218 0.0265 0.0221 0.0221 0.0149
0.0149 0.0124 0.0070 0.0070 0.0047 0.0047 0.0054 0.0051 0.0023 0.0023
0.0018 0.0012 0.0012 0.0011 0.0009 0.0009 0.0004 0.0004 0.0004 0.0005
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4068.19250733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.72296586
PAW double counting = 3977.44174000 -3967.55074644
entropy T*S EENTRO = -0.05621731
eigenvalues EBANDS = -7844.53740954
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7402.18697310 eV
energy without entropy = -7402.13075578 energy(sigma->0) = -7402.16823399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1279042E+05 (-0.1739016E+05)
number of electron 45.5048392 magnetization
augmentation part 0.8929926 magnetization
Broyden mixing:
rms(total) = 0.45531E+02 rms(broyden)= 0.45531E+02
rms(prec ) = 0.45657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0674
0.6103 0.6103 0.3806 0.1910 0.1910 0.0877 0.0877 0.0867 0.0867 0.0745
0.0745 0.0495 0.0495 0.0285 0.0282 0.0282 0.0267 0.0196 0.0196 0.0157
0.0157 0.0100 0.0063 0.0063 0.0067 0.0067 0.0055 0.0055 0.0052 0.0024
0.0024 0.0012 0.0012 0.0013 0.0011 0.0015 0.0015 0.0008 0.0005 0.0005
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2640.97643495
-Hartree energ DENC = -4068.56084015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.61036114
PAW double counting = 3993.79424614 -3983.90217677
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -20634.48219817
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20192.61182510 eV
energy without entropy = -20192.55540614 energy(sigma->0) = -20192.59301878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------