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 2025.12.04 06:42:46
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.32
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 F 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 = 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 = 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 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-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 C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 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 0.384 0.425 0.534- 5 1.35 10 1.35 6 1.37 2 1.51
2 0.441 0.529 0.395- 4 1.33 3 1.50 1 1.51
3 0.581 0.522 0.329- 8 1.35 7 1.36 9 1.37 2 1.50
4 0.351 0.585 0.284- 2 1.33
5 0.262 0.484 0.578- 1 1.35
6 0.368 0.261 0.488- 1 1.37
7 0.615 0.671 0.258- 3 1.36
8 0.670 0.488 0.452- 3 1.35
9 0.595 0.402 0.208- 3 1.37
10 0.465 0.427 0.671- 1 1.35
11 0.469 0.818 0.563- 12 0.75
12 0.447 0.907 0.557- 11 0.75
LATTYP: Found a simple tetragonal cell.
ALAT = 8.0000000000
C/A-ratio = 1.2500000000
Lattice vectors:
A1 = ( 0.0000000000, 8.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 8.0000000000)
A3 = ( 10.0000000000, 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 structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple 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 overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 640.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
position of ions in fractional coordinates (direct lattice)
0.384068720 0.424795490 0.534423810
0.440754990 0.529148820 0.394728650
0.581444170 0.522329700 0.329094020
0.351141260 0.584873080 0.284474250
0.262099500 0.483630380 0.578488230
0.368307060 0.261264880 0.487503020
0.615040770 0.670635590 0.257972170
0.670140640 0.487697650 0.452232920
0.595008340 0.402117150 0.208247680
0.464530260 0.426549590 0.670559510
0.468889400 0.817951900 0.563286600
0.446965050 0.907080100 0.556830800
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.062500000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.062500000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.062500000 0.062500000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.500000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.062500 0.000000 1.000000
0.000000 0.000000 0.062500 1.000000
0.050000 0.062500 0.000000 1.000000
0.050000 0.000000 0.062500 1.000000
0.000000 0.062500 0.062500 1.000000
0.050000 0.062500 0.062500 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 12
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 80000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 1789
dimension x,y,z NGX = 50 NGY = 40 NGZ = 40
dimension x,y,z NGXF= 100 NGYF= 80 NGZF= 80
support grid NGXF= 100 NGYF= 80 NGZF= 80
ions per type = 3 7 2
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 13.05 13.05*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-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 = 12.01 19.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 53.33 359.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.755895 1.428435 7.774067 0.571378
Thomas-Fermi vector in A = 1.853893
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 12
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 : 640.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 8.000000000 0.000000000 0.000000000 0.125000000 0.000000000
0.000000000 0.000000000 8.000000000 0.000000000 0.000000000 0.125000000
length of vectors
10.000000000 8.000000000 8.000000000 0.100000000 0.125000000 0.125000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.06250000 0.00000000 0.125
0.00000000 0.00000000 0.06250000 0.125
0.05000000 0.06250000 0.00000000 0.125
0.05000000 0.00000000 0.06250000 0.125
0.00000000 0.06250000 0.06250000 0.125
0.05000000 0.06250000 0.06250000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.38406872 0.42479549 0.53442381
0.44075499 0.52914882 0.39472865
0.58144417 0.52232970 0.32909402
0.35114126 0.58487308 0.28447425
0.26209950 0.48363038 0.57848823
0.36830706 0.26126488 0.48750302
0.61504077 0.67063559 0.25797217
0.67014064 0.48769765 0.45223292
0.59500834 0.40211715 0.20824768
0.46453026 0.42654959 0.67055951
0.46888940 0.81795190 0.56328660
0.44696505 0.90708010 0.55683080
position of ions in cartesian coordinates (Angst):
3.84068720 3.39836392 4.27539048
4.40754990 4.23319056 3.15782920
5.81444170 4.17863760 2.63275216
3.51141260 4.67898464 2.27579400
2.62099500 3.86904304 4.62790584
3.68307060 2.09011904 3.90002416
6.15040770 5.36508472 2.06377736
6.70140640 3.90158120 3.61786336
5.95008340 3.21693720 1.66598144
4.64530260 3.41239672 5.36447608
4.68889400 6.54361520 4.50629280
4.46965050 7.25664080 4.45464640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 11633
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 11592
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 11586
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 11586
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 11620
k-point 6 : 0.5000 0.0000 0.5000 plane waves: 11620
k-point 7 : 0.0000 0.5000 0.5000 plane waves: 11700
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 11608
maximum and minimum number of plane-waves per node : 11700 11586
maximum number of plane-waves: 11700
maximum index in each direction:
IXMAX= 16 IYMAX= 13 IZMAX= 13
IXMIN= -16 IYMIN= -13 IZMIN= -13
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 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 54 to avoid them
WARNING: aliasing errors must be expected set NGZ to 54 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 91224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1271. kBytes
fftplans : 5842. kBytes
grid : 20832. kBytes
one-center: 73. kBytes
wavefun : 33206. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 27 NGZ = 27
(NGX =100 NGY = 80 NGZ = 80)
gives a total of 24057 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1350
Maximum index for augmentation-charges 397 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.206
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.5880500E+03 (-0.2275338E+04)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5867.10851283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.53851922
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = -0.00144802
eigenvalues EBANDS = -427.69294920
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 588.04995505 eV
energy without entropy = 588.05140307 energy(sigma->0) = 588.05043773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5530616E+03 (-0.5308606E+03)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5867.10851283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.53851922
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00309009
eigenvalues EBANDS = -980.75911608
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.98832628 eV
energy without entropy = 34.98523619 energy(sigma->0) = 34.98729625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.8708000E+02 (-0.8667709E+02)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5867.10851283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.53851922
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00680187
eigenvalues EBANDS = -1067.84282368
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.09166954 eV
energy without entropy = -52.09847141 energy(sigma->0) = -52.09393683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.1469870E+01 (-0.1460390E+01)
number of electron 63.0000000 magnetization 12.0000000
augmentation part 63.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5867.10851283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.53851922
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00584606
eigenvalues EBANDS = -1069.31173788
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.56153956 eV
energy without entropy = -53.56738561 energy(sigma->0) = -53.56348824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.3886748E-01 (-0.3881572E-01)
number of electron 63.0000137 magnetization 7.0184396
augmentation part 9.6711405 magnetization 6.1623790
Broyden mixing:
rms(total) = 0.25786E+01 rms(broyden)= 0.25752E+01
rms(prec ) = 0.27882E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5867.10851283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.53851922
PAW double counting = 4102.18079837 -4139.55860478
entropy T*S EENTRO = 0.00585033
eigenvalues EBANDS = -1069.35060964
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.60040704 eV
energy without entropy = -53.60625737 energy(sigma->0) = -53.60235715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7737570E+04 (-0.7742551E+04)
number of electron 63.0000163 magnetization 6.6309458
augmentation part 8.7654660 magnetization 5.9549773
Broyden mixing:
rms(total) = 0.73267E+01 rms(broyden)= 0.72045E+01
rms(prec ) = 0.83067E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1604
0.1604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5941.25120823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.08521152
PAW double counting = 4712.01117475 -4752.00388981
entropy T*S EENTRO = -0.02520877
eigenvalues EBANDS = -8753.67891683
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7791.17068508 eV
energy without entropy = -7791.14547631 energy(sigma->0) = -7791.16228216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) : 0.5893540E+04 (-0.2371536E+04)
number of electron 63.0000107 magnetization 6.2849963
augmentation part 8.4134847 magnetization 7.7428850
Broyden mixing:
rms(total) = 0.69920E+01 rms(broyden)= 0.66446E+01
rms(prec ) = 0.75805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1442
0.1888 0.0995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.35412297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.35438464
PAW double counting = 4740.97282985 -4779.77189583
entropy T*S EENTRO = -0.00401214
eigenvalues EBANDS = -2879.51984185
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1897.63050601 eV
energy without entropy = -1897.62649387 energy(sigma->0) = -1897.62916863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) : 0.1872316E+04 (-0.5497836E+03)
number of electron 63.0000131 magnetization 4.2335442
augmentation part 9.2946111 magnetization 3.1549625
Broyden mixing:
rms(total) = 0.17830E+01 rms(broyden)= 0.10956E+01
rms(prec ) = 0.11576E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
0.8066 0.1202 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5916.50804596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.38470563
PAW double counting = 4784.20090435 -4822.03560214
entropy T*S EENTRO = -0.00663596
eigenvalues EBANDS = -1015.04190822
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25.31443002 eV
energy without entropy = -25.30779405 energy(sigma->0) = -25.31221803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1804369E+02 (-0.2959572E+02)
number of electron 63.0000131 magnetization 3.0991966
augmentation part 9.2951255 magnetization 2.0074302
Broyden mixing:
rms(total) = 0.10944E+01 rms(broyden)= 0.10600E+01
rms(prec ) = 0.13387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3948
0.8842 0.1282 0.1282 0.4386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5931.19221078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.46738793
PAW double counting = 5261.82855400 -5300.96490073
entropy T*S EENTRO = 0.00237497
eigenvalues EBANDS = -1004.19148198
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.35812431 eV
energy without entropy = -43.36049928 energy(sigma->0) = -43.35891597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1700
total energy-change (2. order) :-0.1126950E+02 (-0.6215697E+01)
number of electron 63.0000129 magnetization 1.8670246
augmentation part 9.1614016 magnetization 0.9284576
Broyden mixing:
rms(total) = 0.53989E+00 rms(broyden)= 0.53557E+00
rms(prec ) = 0.58770E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5585
1.2940 0.9042 0.1279 0.1279 0.3385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5942.47126122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.49421762
PAW double counting = 5521.02349417 -5559.82393441
entropy T*S EENTRO = 0.00626727
eigenvalues EBANDS = -1000.54855569
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.62761997 eV
energy without entropy = -54.63388725 energy(sigma->0) = -54.62970906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.4544201E+01 (-0.4425240E+00)
number of electron 63.0000129 magnetization 1.3551114
augmentation part 9.1391727 magnetization 0.4582720
Broyden mixing:
rms(total) = 0.32314E+00 rms(broyden)= 0.32268E+00
rms(prec ) = 0.37782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6289
1.6193 0.9333 0.1278 0.1278 0.5794 0.3858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5945.53824135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.00776088
PAW double counting = 5653.68742429 -5692.12720333
entropy T*S EENTRO = 0.00586510
eigenvalues EBANDS = -999.89957915
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.17182128 eV
energy without entropy = -59.17768638 energy(sigma->0) = -59.17377631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.1051336E+01 (-0.3313244E-01)
number of electron 63.0000129 magnetization 1.0945296
augmentation part 9.1245321 magnetization 0.2144494
Broyden mixing:
rms(total) = 0.22051E+00 rms(broyden)= 0.22047E+00
rms(prec ) = 0.27174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
1.8583 1.2937 0.8490 0.1278 0.1278 0.6121 0.3637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5945.22600818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.26707393
PAW double counting = 5662.33646628 -5700.42562950
entropy T*S EENTRO = 0.00585952
eigenvalues EBANDS = -1000.87307121
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.22315687 eV
energy without entropy = -60.22901639 energy(sigma->0) = -60.22511004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) :-0.3176137E+00 (-0.9465867E-02)
number of electron 63.0000129 magnetization 1.0175040
augmentation part 9.1241586 magnetization 0.1445989
Broyden mixing:
rms(total) = 0.14672E+00 rms(broyden)= 0.14671E+00
rms(prec ) = 0.19369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8784
2.2857 1.7146 0.1278 0.1278 0.9853 0.3657 0.7102 0.7102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5942.43194816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.97032387
PAW double counting = 5651.18733242 -5688.94605836
entropy T*S EENTRO = 0.00585328
eigenvalues EBANDS = -1004.01842594
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54077060 eV
energy without entropy = -60.54662388 energy(sigma->0) = -60.54272169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.1762052E+00 (-0.3767891E-02)
number of electron 63.0000128 magnetization 1.0230249
augmentation part 9.1236814 magnetization 0.1500696
Broyden mixing:
rms(total) = 0.11569E+00 rms(broyden)= 0.11568E+00
rms(prec ) = 0.15271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9299
2.5000 1.9267 0.1278 0.1278 1.0767 0.3656 0.8628 0.7302 0.6512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5939.06210723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87341539
PAW double counting = 5632.38414583 -5669.94911586
entropy T*S EENTRO = 0.00584849
eigenvalues EBANDS = -1007.66131468
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.71697577 eV
energy without entropy = -60.72282426 energy(sigma->0) = -60.71892527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.2889686E+01 (-0.1135543E+01)
number of electron 63.0000127 magnetization 1.0233422
augmentation part 9.1175251 magnetization 0.1549427
Broyden mixing:
rms(total) = 0.24187E+00 rms(broyden)= 0.24169E+00
rms(prec ) = 0.27510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.4987 1.9289 0.1278 0.1278 1.0509 0.3656 0.8813 0.7540 0.6391 0.0249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5937.40663421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.86812495
PAW double counting = 5624.79918428 -5662.55798484
entropy T*S EENTRO = 0.00584788
eigenvalues EBANDS = -1006.22798045
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.82729010 eV
energy without entropy = -57.83313799 energy(sigma->0) = -57.82923940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2276
total energy-change (2. order) :-0.4261041E+04 (-0.4083034E+04)
number of electron 63.0000121 magnetization 1.0226980
augmentation part 7.1769103 magnetization -0.5101624
Broyden mixing:
rms(total) = 0.92559E+01 rms(broyden)= 0.90422E+01
rms(prec ) = 0.11595E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7647
2.5038 1.9442 1.0449 0.8677 0.7696 0.6360 0.3656 0.1278 0.1278 0.0239
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5937.37340768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.87115485
PAW double counting = 5652.95640175 -5683.80884030
entropy T*S EENTRO = -0.06615908
eigenvalues EBANDS = -5274.13995100
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4318.86864918 eV
energy without entropy = -4318.80249009 energy(sigma->0) = -4318.84659615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.4265967E+04 (-0.7535411E+03)
number of electron 63.0000130 magnetization 1.0214649
augmentation part 9.0877238 magnetization 0.1689859
Broyden mixing:
rms(total) = 0.16000E+01 rms(broyden)= 0.22847E+00
rms(prec ) = 0.26064E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
2.5330 1.9450 0.9507 0.9195 0.7846 0.6298 0.3656 0.1278 0.1278 0.0508
0.0027 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5938.62675888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.96372723
PAW double counting = 5620.95547081 -5658.65545242
entropy T*S EENTRO = 0.00642125
eigenvalues EBANDS = -1005.23699678
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.90143650 eV
energy without entropy = -52.90785775 energy(sigma->0) = -52.90357692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.6953166E+01 (-0.2055584E+01)
number of electron 63.0000129 magnetization 1.0334874
augmentation part 9.1373271 magnetization 0.1662805
Broyden mixing:
rms(total) = 0.33142E+00 rms(broyden)= 0.92711E-01
rms(prec ) = 0.11443E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.4924 1.9646 1.0269 0.8293 0.8293 0.6289 0.1278 0.1278 0.3654 0.4368
0.4368 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.36337176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.10078205
PAW double counting = 5625.92271671 -5663.69841215
entropy T*S EENTRO = 0.00585911
eigenvalues EBANDS = -1013.51432846
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.85460222 eV
energy without entropy = -59.86046133 energy(sigma->0) = -59.85655525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1672759E+01 (-0.1800787E+00)
number of electron 63.0000129 magnetization 1.0290499
augmentation part 9.1370452 magnetization 0.1548678
Broyden mixing:
rms(total) = 0.16031E+00 rms(broyden)= 0.14601E+00
rms(prec ) = 0.17755E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
2.4121 2.0939 1.5041 0.9326 0.9326 0.6542 0.6542 0.1278 0.1278 0.3654
0.4424 0.4424 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.53754788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73577063
PAW double counting = 5629.81718913 -5667.61224101
entropy T*S EENTRO = 0.00584736
eigenvalues EBANDS = -1013.62853129
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.52736079 eV
energy without entropy = -61.53320815 energy(sigma->0) = -61.52930991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.1419059E+01 (-0.8100473E-01)
number of electron 63.0000128 magnetization 1.0324505
augmentation part 9.1298968 magnetization 0.1590405
Broyden mixing:
rms(total) = 0.93631E-01 rms(broyden)= 0.92944E-01
rms(prec ) = 0.11280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7425
2.1447 2.1447 1.8348 0.8650 0.8650 0.7682 0.6395 0.1278 0.1278 0.4637
0.4637 0.3659 0.3205 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.48196846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.73956490
PAW double counting = 5629.24472947 -5667.35752653
entropy T*S EENTRO = 0.00585734
eigenvalues EBANDS = -1011.95111052
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.10830151 eV
energy without entropy = -60.11415885 energy(sigma->0) = -60.11025396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1033520E+01 (-0.3868113E-01)
number of electron 63.0000129 magnetization 1.0290704
augmentation part 9.1307211 magnetization 0.1552975
Broyden mixing:
rms(total) = 0.10338E+00 rms(broyden)= 0.10333E+00
rms(prec ) = 0.12943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7691
2.5337 2.5337 1.7883 0.8413 0.8413 0.8417 0.5275 0.5275 0.6376 0.1278
0.1278 0.3647 0.4152 0.1924 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.45679931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74489404
PAW double counting = 5632.76413826 -5670.63439227
entropy T*S EENTRO = 0.00584697
eigenvalues EBANDS = -1013.25766180
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.14182182 eV
energy without entropy = -61.14766879 energy(sigma->0) = -61.14377081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.5429200E+00 (-0.9019549E-02)
number of electron 63.0000128 magnetization 1.0254839
augmentation part 9.1275705 magnetization 0.1522245
Broyden mixing:
rms(total) = 0.81399E-01 rms(broyden)= 0.81394E-01
rms(prec ) = 0.10319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7941
3.2676 2.2725 1.6794 1.0220 0.6624 0.6624 0.7561 0.7561 0.1278 0.1278
0.5987 0.3653 0.5000 0.5000 0.1955 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.35329447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.77214072
PAW double counting = 5621.09559255 -5658.82074924
entropy T*S EENTRO = 0.00584739
eigenvalues EBANDS = -1012.99059107
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59890185 eV
energy without entropy = -60.60474924 energy(sigma->0) = -60.60085098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1983749E+01 (-0.2730095E+00)
number of electron 63.0000127 magnetization 1.0276359
augmentation part 9.1234660 magnetization 0.1573741
Broyden mixing:
rms(total) = 0.15906E+00 rms(broyden)= 0.15897E+00
rms(prec ) = 0.17813E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
3.2706 2.2818 1.6717 1.0278 0.6732 0.6732 0.7546 0.7546 0.6047 0.5003
0.5003 0.3653 0.1278 0.1278 0.1959 0.1187 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.23121749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78730051
PAW double counting = 5623.05487810 -5660.56290417
entropy T*S EENTRO = 0.00584751
eigenvalues EBANDS = -1011.36120955
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.61515280 eV
energy without entropy = -58.62100031 energy(sigma->0) = -58.61710197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1817252E+01 (-0.2541697E+00)
number of electron 63.0000129 magnetization 1.0276720
augmentation part 9.1270667 magnetization 0.1539962
Broyden mixing:
rms(total) = 0.77843E-01 rms(broyden)= 0.77699E-01
rms(prec ) = 0.96981E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7337
3.2625 2.3150 1.6659 1.0439 0.6873 0.6873 0.7417 0.7417 0.6140 0.4823
0.4823 0.3653 0.1278 0.1278 0.2042 0.1928 0.1928 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.09131124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.78503812
PAW double counting = 5619.79234522 -5657.38175395
entropy T*S EENTRO = 0.00584873
eigenvalues EBANDS = -1013.23472348
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.43240432 eV
energy without entropy = -60.43825305 energy(sigma->0) = -60.43435389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.4353820E+00 (-0.1834159E-01)
number of electron 63.0000128 magnetization 1.0259145
augmentation part 9.1253023 magnetization 0.1531630
Broyden mixing:
rms(total) = 0.71576E-01 rms(broyden)= 0.71573E-01
rms(prec ) = 0.87263E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7662
3.3565 2.3869 1.5862 1.1274 0.8487 0.8487 0.7977 0.7313 0.6018 0.4803
0.4803 0.1278 0.1278 0.3653 0.4623 0.4623 0.3302 0.1968 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5933.01391356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.79776168
PAW double counting = 5621.26954090 -5658.77325114
entropy T*S EENTRO = 0.00584757
eigenvalues EBANDS = -1012.97516002
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.99702228 eV
energy without entropy = -60.00286986 energy(sigma->0) = -59.99897147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1660
total energy-change (2. order) : 0.1388746E+01 (-0.1657029E+00)
number of electron 63.0000128 magnetization 1.0257745
augmentation part 9.1229112 magnetization 0.1548822
Broyden mixing:
rms(total) = 0.16171E+00 rms(broyden)= 0.16165E+00
rms(prec ) = 0.18038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7579
3.3092 2.3664 1.5807 1.1147 0.9032 0.9032 0.7653 0.7653 0.5547 0.5547
0.5954 0.5332 0.5332 0.3653 0.1278 0.1278 0.3608 0.2536 0.1968 0.0007
0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.80558615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80529011
PAW double counting = 5625.13119039 -5662.59042076
entropy T*S EENTRO = 0.00584751
eigenvalues EBANDS = -1011.84674952
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.60827615 eV
energy without entropy = -58.61412365 energy(sigma->0) = -58.61022531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.4754705E+00 (-0.1987773E-01)
number of electron 63.0000128 magnetization 1.0254125
augmentation part 9.1237706 magnetization 0.1536908
Broyden mixing:
rms(total) = 0.12229E+00 rms(broyden)= 0.12228E+00
rms(prec ) = 0.13718E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
3.3217 2.3672 1.5819 1.1112 0.9072 0.9072 0.7654 0.7654 0.5562 0.5562
0.5988 0.5268 0.5268 0.3578 0.3653 0.1278 0.1278 0.2331 0.1968 0.0342
0.0047 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.79244234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80655429
PAW double counting = 5625.27614849 -5662.73634288
entropy T*S EENTRO = 0.00584748
eigenvalues EBANDS = -1012.33566402
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.08374668 eV
energy without entropy = -59.08959416 energy(sigma->0) = -59.08569584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) :-0.9236063E+00 (-0.6827218E-01)
number of electron 63.0000128 magnetization 1.0183077
augmentation part 9.1250026 magnetization 0.1452259
Broyden mixing:
rms(total) = 0.66673E-01 rms(broyden)= 0.66606E-01
rms(prec ) = 0.80929E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7616
3.4813 2.4351 1.6356 1.2440 1.2440 1.0111 0.8078 0.8078 0.5416 0.5416
0.6252 0.6252 0.5381 0.4550 0.3653 0.3375 0.1278 0.1278 0.1967 0.1820
0.1820 0.0047 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.78180533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80811598
PAW double counting = 5625.64088776 -5663.10346317
entropy T*S EENTRO = 0.00584754
eigenvalues EBANDS = -1013.26908802
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.00735295 eV
energy without entropy = -60.01320050 energy(sigma->0) = -60.00930213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) : 0.3857654E+01 (-0.2077733E+01)
number of electron 63.0000127 magnetization 1.0193655
augmentation part 9.1254464 magnetization 0.0926902
Broyden mixing:
rms(total) = 0.37189E+00 rms(broyden)= 0.37179E+00
rms(prec ) = 0.42529E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
3.3297 2.4520 1.6335 1.2851 1.2851 1.0751 0.7943 0.7943 0.5464 0.5464
0.6782 0.6034 0.4860 0.4860 0.3653 0.3338 0.1278 0.1278 0.1967 0.2008
0.2008 0.0428 0.0047 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.67737702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82389328
PAW double counting = 5627.79031562 -5665.26823918
entropy T*S EENTRO = 0.01234113
eigenvalues EBANDS = -1009.52278501
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.14969889 eV
energy without entropy = -56.16204002 energy(sigma->0) = -56.15381260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4224884E+01 (-0.1531041E+01)
number of electron 63.0000129 magnetization 1.0165291
augmentation part 9.1242055 magnetization 0.1433534
Broyden mixing:
rms(total) = 0.63936E-01 rms(broyden)= 0.63312E-01
rms(prec ) = 0.80146E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
3.2635 2.5094 1.6617 1.2911 1.2911 1.0994 0.7997 0.7997 0.5440 0.5440
0.6822 0.6120 0.3321 0.5299 0.3653 0.4087 0.1278 0.1278 0.2124 0.2124
0.1967 0.1154 0.0047 0.0007 0.0384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.75374204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.82791840
PAW double counting = 5628.14705283 -5665.64217138
entropy T*S EENTRO = 0.00584779
eigenvalues EBANDS = -1013.65164071
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.37458281 eV
energy without entropy = -60.38043060 energy(sigma->0) = -60.37653207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1127921E+00 (-0.1962988E-01)
number of electron 63.0000128 magnetization 1.0114627
augmentation part 9.1234904 magnetization 0.1378946
Broyden mixing:
rms(total) = 0.58018E-01 rms(broyden)= 0.57981E-01
rms(prec ) = 0.74044E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
3.1077 3.1077 2.1061 1.4158 1.4158 0.9336 0.9336 0.9413 0.7701 0.7701
0.6000 0.5232 0.5232 0.3293 0.4525 0.3652 0.3696 0.3696 0.1278 0.1278
0.2368 0.2368 0.1967 0.0408 0.0047 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.73862351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84085945
PAW double counting = 5627.84909585 -5665.35373218
entropy T*S EENTRO = 0.00584798
eigenvalues EBANDS = -1013.78297479
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.48737491 eV
energy without entropy = -60.49322289 energy(sigma->0) = -60.48932424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) :-0.1401500E+05 (-0.1340625E+05)
number of electron 63.0000111 magnetization 1.0041455
augmentation part 6.7090318 magnetization 0.6904967
Broyden mixing:
rms(total) = 0.97271E+01 rms(broyden)= 0.94327E+01
rms(prec ) = 0.11882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7436
3.1590 3.1590 2.0757 1.3774 1.3774 1.0145 0.9493 0.9493 0.7553 0.7553
0.5991 0.5234 0.5234 0.3293 0.4533 0.3652 0.3698 0.3698 0.1278 0.1278
0.2363 0.2363 0.1967 0.0408 0.0047 0.0004 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.64462787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.84382988
PAW double counting = 5645.72157749 -5677.89127124
entropy T*S EENTRO = -0.01227911
eigenvalues EBANDS = -15034.19936896
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14075.48998751 eV
energy without entropy = -14075.47770841 energy(sigma->0) = -14075.48589448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1403238E+05 (-0.1053073E+04)
number of electron 63.0000131 magnetization 0.9819946
augmentation part 8.9575926 magnetization 0.3134890
Broyden mixing:
rms(total) = 0.19363E+01 rms(broyden)= 0.38891E+00
rms(prec ) = 0.50716E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7140
3.0885 3.0885 2.0575 1.3976 1.3976 1.0085 0.9642 0.9642 0.7602 0.7602
0.6004 0.5238 0.5238 0.3292 0.4440 0.3652 0.3696 0.3696 0.1278 0.1278
0.2357 0.2357 0.1967 0.0408 0.0041 0.0041 0.0047 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5934.21351198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.41555347
PAW double counting = 5628.52584649 -5666.01453430
entropy T*S EENTRO = -0.00304316
eigenvalues EBANDS = -1001.51194866
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.10948585 eV
energy without entropy = -43.10644269 energy(sigma->0) = -43.10847146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.1086969E+02 (-0.1009418E+02)
number of electron 63.0000127 magnetization 0.9479488
augmentation part 9.1275431 magnetization 0.0692436
Broyden mixing:
rms(total) = 0.49222E+00 rms(broyden)= 0.31762E+00
rms(prec ) = 0.40107E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6899
3.0864 3.0864 2.0568 1.3984 1.3984 1.0100 0.9633 0.9633 0.7605 0.7605
0.6005 0.5238 0.5238 0.3292 0.4441 0.3652 0.3695 0.3695 0.1278 0.1278
0.2357 0.2357 0.1967 0.0409 0.0110 0.0080 0.0080 0.0007 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.64788455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.18614128
PAW double counting = 5636.53736620 -5674.15452641
entropy T*S EENTRO = 0.00612699
eigenvalues EBANDS = -1010.59855092
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.97917513 eV
energy without entropy = -53.98530212 energy(sigma->0) = -53.98121746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.7401947E+01 (-0.1705444E+01)
number of electron 63.0000129 magnetization 0.9568927
augmentation part 9.1171776 magnetization 0.0817058
Broyden mixing:
rms(total) = 0.12522E+00 rms(broyden)= 0.95844E-01
rms(prec ) = 0.10489E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
3.0474 3.0474 2.0621 1.3968 1.3968 1.0440 0.9264 0.9264 0.7432 0.7432
0.6024 0.5281 0.5281 0.3290 0.4560 0.3652 0.2321 0.2321 0.2550 0.2550
0.1278 0.1278 0.2911 0.2911 0.1984 0.1984 0.0404 0.0007 0.0083 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.88043571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80091314
PAW double counting = 5616.76867547 -5654.14408770
entropy T*S EENTRO = 0.00584681
eigenvalues EBANDS = -1019.62418625
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.38112195 eV
energy without entropy = -61.38696876 energy(sigma->0) = -61.38307089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1511744E+01 (-0.3317538E+00)
number of electron 63.0000130 magnetization 0.9577414
augmentation part 9.1263176 magnetization 0.0839213
Broyden mixing:
rms(total) = 0.18838E+00 rms(broyden)= 0.18763E+00
rms(prec ) = 0.22058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6681
3.2646 2.9343 1.9952 1.3470 1.3470 1.0834 0.8876 0.8876 0.7499 0.7499
0.5954 0.5234 0.5234 0.3289 0.4909 0.3261 0.3261 0.3652 0.3497 0.3497
0.1278 0.1278 0.2404 0.2404 0.1967 0.1493 0.1493 0.0404 0.0007 0.0083
0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.34873469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68702712
PAW double counting = 5622.20688240 -5659.19877148
entropy T*S EENTRO = 0.00583236
eigenvalues EBANDS = -1021.93725414
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.89286616 eV
energy without entropy = -62.89869852 energy(sigma->0) = -62.89481028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2560
total energy-change (2. order) :-0.5463240E+05 (-0.5040992E+05)
number of electron 63.0000052 magnetization 0.9580940
augmentation part 5.1308189 magnetization 1.4225256
Broyden mixing:
rms(total) = 0.13805E+02 rms(broyden)= 0.13649E+02
rms(prec ) = 0.15976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
3.5078 2.7769 1.9832 1.2728 1.2728 1.0504 0.8823 0.8823 0.7491 0.7491
0.5900 0.5243 0.5243 0.4960 0.3290 0.3652 0.3087 0.3087 0.3351 0.3351
0.1278 0.1278 0.2441 0.2441 0.1967 0.1375 0.1375 0.0404 0.0083 0.0047
0.0007 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.33236787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67974621
PAW double counting = 5702.26815901 -5714.23409451
entropy T*S EENTRO = -0.00397848
eigenvalues EBANDS = -55679.35979601
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54695.29017936 eV
energy without entropy = -54695.28620088 energy(sigma->0) = -54695.28885320
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1668
total energy-change (2. order) :-0.3943152E+05 (-0.1654655E+05)
number of electron 63.0000047 magnetization 0.9577382
augmentation part 6.5468522 magnetization 0.7606698
Broyden mixing:
rms(total) = 0.16239E+02 rms(broyden)= 0.16223E+02
rms(prec ) = 0.17587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6215
3.5215 2.7847 1.9761 1.2668 1.2668 1.0518 0.8923 0.8923 0.7484 0.7484
0.5904 0.5241 0.5241 0.3290 0.4921 0.2978 0.2978 0.3652 0.3366 0.3366
0.2444 0.2444 0.1278 0.1278 0.1967 0.1347 0.1347 0.0404 0.0083 0.0047
0.0007 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.77968007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.26143941
PAW double counting = 5733.56236804 -5732.04946326
entropy T*S EENTRO = -0.01084435
eigenvalues EBANDS = -95128.48510238
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94126.80913033 eV
energy without entropy = -94126.79828598 energy(sigma->0) = -94126.80551555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.9408305E+05 (-0.1102501E+04)
number of electron 63.0000128 magnetization 1.0426188
augmentation part 8.8289296 magnetization 0.1675510
Broyden mixing:
rms(total) = 0.20754E+01 rms(broyden)= 0.41870E+00
rms(prec ) = 0.52005E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
3.6440 2.7783 2.0205 1.2386 1.2386 1.0502 0.8688 0.8688 0.7455 0.7455
0.5880 0.5225 0.5225 0.4965 0.3291 0.3653 0.2774 0.2774 0.3378 0.3378
0.2467 0.2467 0.1278 0.1278 0.1967 0.1334 0.1334 0.0404 0.0201 0.0083
0.0047 0.0004 0.0007 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.44716127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.86134861
PAW double counting = 5622.13790225 -5659.19565225
entropy T*S EENTRO = -0.00014333
eigenvalues EBANDS = -1007.80345242
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.75500612 eV
energy without entropy = -43.75486279 energy(sigma->0) = -43.75495835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) :-0.1475513E+02 (-0.1000972E+02)
number of electron 63.0000129 magnetization 0.9943678
augmentation part 9.1393785 magnetization 0.1158412
Broyden mixing:
rms(total) = 0.44383E+00 rms(broyden)= 0.18652E+00
rms(prec ) = 0.20188E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
3.6100 2.7798 2.0342 1.2329 1.2329 1.0453 0.8811 0.8811 0.7402 0.7402
0.5864 0.5239 0.5239 0.3296 0.5004 0.2517 0.2941 0.2941 0.3653 0.3351
0.3351 0.2448 0.2448 0.1278 0.1278 0.1967 0.1578 0.1578 0.0404 0.0372
0.0083 0.0047 0.0004 0.0006 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5922.51677315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.12447417
PAW double counting = 5604.99742979 -5641.89251182
entropy T*S EENTRO = 0.00640343
eigenvalues EBANDS = -1022.92130810
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.51013340 eV
energy without entropy = -58.51653682 energy(sigma->0) = -58.51226787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1788060E+01 (-0.5182488E+00)
number of electron 63.0000129 magnetization 0.9718369
augmentation part 9.1375060 magnetization 0.0961789
Broyden mixing:
rms(total) = 0.15295E+00 rms(broyden)= 0.12805E+00
rms(prec ) = 0.14116E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6129
3.6688 2.7322 2.0222 1.2907 1.2907 1.0348 0.8601 0.8601 0.5886 0.5886
0.7229 0.7229 0.5281 0.5281 0.5852 0.3287 0.5173 0.3983 0.3983 0.3652
0.3284 0.3284 0.1278 0.1278 0.2265 0.2265 0.1968 0.1869 0.1869 0.0430
0.0404 0.0083 0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5922.60346126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53662898
PAW double counting = 5601.43936537 -5638.45964467
entropy T*S EENTRO = 0.00584732
eigenvalues EBANDS = -1023.90908140
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29819338 eV
energy without entropy = -60.30404070 energy(sigma->0) = -60.30014248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1820
total energy-change (2. order) : 0.4826012E-02 (-0.1362842E-01)
number of electron 63.0000129 magnetization 0.9608236
augmentation part 9.1397405 magnetization 0.0860466
Broyden mixing:
rms(total) = 0.11191E+00 rms(broyden)= 0.11063E+00
rms(prec ) = 0.12465E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
3.7563 2.7054 2.0379 1.3099 1.3099 0.8456 0.8456 1.0369 0.8846 0.8846
0.7270 0.7270 0.3287 0.5004 0.5004 0.5258 0.5258 0.5876 0.4895 0.4051
0.4051 0.3653 0.2284 0.2284 0.1278 0.1278 0.2780 0.1968 0.1846 0.1846
0.0431 0.0404 0.0083 0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.53530929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.49216315
PAW double counting = 5609.09136169 -5646.16841829
entropy T*S EENTRO = 0.00585163
eigenvalues EBANDS = -1022.87116855
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29336736 eV
energy without entropy = -60.29921899 energy(sigma->0) = -60.29531791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1579785E+00 (-0.4426749E-02)
number of electron 63.0000129 magnetization 0.9609522
augmentation part 9.1371688 magnetization 0.0862403
Broyden mixing:
rms(total) = 0.85868E-01 rms(broyden)= 0.85813E-01
rms(prec ) = 0.99468E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6750
3.9274 2.6134 1.9992 1.4486 1.4486 1.2769 1.2769 1.0055 0.8111 0.8111
0.7974 0.7974 0.6794 0.6794 0.5958 0.5958 0.5231 0.5231 0.5229 0.5229
0.3287 0.4158 0.3653 0.3052 0.1278 0.1278 0.2283 0.2283 0.1968 0.1855
0.1855 0.0431 0.0404 0.0083 0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.58091075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.53303149
PAW double counting = 5613.39893013 -5650.54515014
entropy T*S EENTRO = 0.00585655
eigenvalues EBANDS = -1021.63929840
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.13538884 eV
energy without entropy = -60.14124539 energy(sigma->0) = -60.13734102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.7176635E+00 (-0.1651472E-01)
number of electron 63.0000129 magnetization 0.9617112
augmentation part 9.1369130 magnetization 0.0877874
Broyden mixing:
rms(total) = 0.91374E-01 rms(broyden)= 0.91365E-01
rms(prec ) = 0.10914E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7123
3.9213 2.6452 2.2526 2.2526 2.0529 0.9266 0.9266 0.9940 0.9940 1.0254
0.7643 0.7643 0.7956 0.7956 0.3287 0.5292 0.5292 0.6018 0.6018 0.5213
0.5213 0.5411 0.4520 0.3653 0.2283 0.2283 0.3002 0.1278 0.1278 0.1968
0.1855 0.1855 0.0431 0.0404 0.0083 0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.26729240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55581535
PAW double counting = 5617.00378108 -5654.19291458
entropy T*S EENTRO = 0.00584722
eigenvalues EBANDS = -1021.65044130
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.85305234 eV
energy without entropy = -60.85889956 energy(sigma->0) = -60.85500141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) : 0.2396919E+00 (-0.1985270E-02)
number of electron 63.0000129 magnetization 0.9641429
augmentation part 9.1356533 magnetization 0.0905636
Broyden mixing:
rms(total) = 0.81453E-01 rms(broyden)= 0.81452E-01
rms(prec ) = 0.98024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7477
3.6415 2.9701 2.6183 2.6183 2.1618 1.2801 1.2801 0.9316 0.9316 1.0387
0.7261 0.7261 0.7858 0.7858 0.3287 0.6631 0.6631 0.5284 0.5284 0.6069
0.6069 0.5065 0.5065 0.4307 0.3653 0.2283 0.2283 0.3013 0.1278 0.1278
0.1968 0.1855 0.1855 0.0431 0.0404 0.0083 0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.03865177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.57677346
PAW double counting = 5620.89911962 -5658.15028445
entropy T*S EENTRO = 0.00584840
eigenvalues EBANDS = -1020.59831804
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61336049 eV
energy without entropy = -60.61920889 energy(sigma->0) = -60.61530996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.3973047E-01 (-0.2492524E-03)
number of electron 63.0000129 magnetization 0.9681597
augmentation part 9.1348803 magnetization 0.0950044
Broyden mixing:
rms(total) = 0.73303E-01 rms(broyden)= 0.73302E-01
rms(prec ) = 0.90147E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7999
3.8556 3.8556 2.8153 2.8153 2.1372 1.7865 0.9523 0.9523 1.1964 1.1964
0.7256 0.7256 0.7293 0.7293 0.7886 0.7886 0.3287 0.5280 0.5280 0.6373
0.6373 0.5869 0.5112 0.5112 0.4335 0.3653 0.2283 0.2283 0.1278 0.1278
0.3012 0.1968 0.1855 0.1855 0.0431 0.0404 0.0083 0.0047 0.0007 0.0006
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.78324889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.60053079
PAW double counting = 5624.34632731 -5661.65258475
entropy T*S EENTRO = 0.00584844
eigenvalues EBANDS = -1019.78265521
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.57363002 eV
energy without entropy = -60.57947846 energy(sigma->0) = -60.57557950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.1252736E-01 (-0.1191665E-03)
number of electron 63.0000129 magnetization 0.9723358
augmentation part 9.1336722 magnetization 0.0994506
Broyden mixing:
rms(total) = 0.66434E-01 rms(broyden)= 0.66433E-01
rms(prec ) = 0.83709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8148
4.1402 4.1402 2.7802 2.7802 2.2804 1.6184 0.9514 0.9514 1.1719 1.1719
0.9718 0.9718 0.7240 0.7240 0.3287 0.6768 0.6768 0.6913 0.6913 0.5280
0.5280 0.6195 0.5992 0.5121 0.5121 0.4338 0.3653 0.2283 0.2283 0.1278
0.1278 0.3012 0.1968 0.1855 0.1855 0.0431 0.0404 0.0083 0.0047 0.0007
0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.54382525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.63041185
PAW double counting = 5627.21052432 -5664.56774706
entropy T*S EENTRO = 0.00584840
eigenvalues EBANDS = -1018.98846721
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56110266 eV
energy without entropy = -60.56695106 energy(sigma->0) = -60.56305213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3393234E-02 (-0.2912138E-04)
number of electron 63.0000129 magnetization 0.9786462
augmentation part 9.1326984 magnetization 0.1057457
Broyden mixing:
rms(total) = 0.63172E-01 rms(broyden)= 0.63172E-01
rms(prec ) = 0.80148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8304
4.1235 4.1235 2.8293 2.8293 2.3594 1.6287 1.6287 0.9488 0.9488 1.0468
1.0468 1.0633 0.7209 0.7209 0.3287 0.7975 0.7975 0.6765 0.6765 0.5279
0.5279 0.6363 0.6363 0.5863 0.5094 0.5094 0.4337 0.3653 0.2283 0.2283
0.1278 0.1278 0.3012 0.1968 0.1855 0.1855 0.0431 0.0404 0.0083 0.0047
0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.95163701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65125262
PAW double counting = 5627.92578091 -5665.30406696
entropy T*S EENTRO = 0.00584841
eigenvalues EBANDS = -1018.57703968
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55770943 eV
energy without entropy = -60.56355784 energy(sigma->0) = -60.55965890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.1464279E-02 (-0.3240364E-04)
number of electron 63.0000129 magnetization 0.9836792
augmentation part 9.1315005 magnetization 0.1107021
Broyden mixing:
rms(total) = 0.59621E-01 rms(broyden)= 0.59621E-01
rms(prec ) = 0.76167E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
4.5594 4.5594 3.0749 3.0749 2.2446 1.9245 1.9245 1.3038 0.9509 0.9509
1.0882 1.0882 0.7229 0.7229 0.3287 0.8341 0.8341 0.7042 0.7042 0.5280
0.5280 0.6518 0.6409 0.6409 0.5850 0.5113 0.5113 0.4337 0.3653 0.2283
0.2283 0.1278 0.1278 0.3012 0.1968 0.1855 0.1855 0.0431 0.0404 0.0083
0.0047 0.0007 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.46244775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.67689341
PAW double counting = 5628.49112791 -5665.89067085
entropy T*S EENTRO = 0.00584844
eigenvalues EBANDS = -1018.06914858
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55624515 eV
energy without entropy = -60.56209359 energy(sigma->0) = -60.55819463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) : 0.1131530E-02 (-0.1907046E-04)
number of electron 63.0000129 magnetization 0.9966905
augmentation part 9.1306017 magnetization 0.1236479
Broyden mixing:
rms(total) = 0.57160E-01 rms(broyden)= 0.57160E-01
rms(prec ) = 0.73343E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8061
3.5364 2.4785 2.4785 2.4747 1.8222 1.8222 1.8832 1.6485 0.7701 0.7701
0.9733 0.8623 0.8623 0.7000 0.7000 0.3354 0.3354 0.7855 0.7855 0.6737
0.6737 0.6796 0.6368 0.6368 0.5540 0.5540 0.5796 0.3848 0.3242 0.1727
0.1727 0.0425 0.0496 0.0496 0.0187 0.0111 0.0039 0.0019 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.85692900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69671516
PAW double counting = 5628.66229350 -5666.07744434
entropy T*S EENTRO = 0.00584848
eigenvalues EBANDS = -1017.67774971
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55511362 eV
energy without entropy = -60.56096210 energy(sigma->0) = -60.55706311
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1672142E+01 (-0.7334174E-01)
number of electron 63.0000129 magnetization 0.9964268
augmentation part 9.1298663 magnetization 0.1232143
Broyden mixing:
rms(total) = 0.10668E+00 rms(broyden)= 0.10667E+00
rms(prec ) = 0.13927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7873
3.6333 2.4856 2.4856 2.4655 1.7474 1.7474 1.7942 1.7942 0.7599 0.7599
0.9744 0.8659 0.8659 0.6860 0.6860 0.7858 0.7858 0.7067 0.7067 0.3292
0.3292 0.6796 0.6373 0.6373 0.5803 0.5598 0.4917 0.3938 0.3251 0.1786
0.1786 0.0577 0.0536 0.0536 0.0299 0.0200 0.0032 0.0032 0.0028 0.0003
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.06978699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.74982181
PAW double counting = 5630.81236457 -5668.27817650
entropy T*S EENTRO = 0.00584087
eigenvalues EBANDS = -1018.13947166
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.22725561 eV
energy without entropy = -62.23309648 energy(sigma->0) = -62.22920257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.5317838E+01 (-0.1449747E+01)
number of electron 63.0000179 magnetization 0.9963556
augmentation part 9.0680337 magnetization 0.7178239
Broyden mixing:
rms(total) = 0.10041E+01 rms(broyden)= 0.98555E+00
rms(prec ) = 0.11282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7692
3.6277 2.4812 2.4812 2.4667 1.7492 1.7492 1.7962 1.7962 0.7599 0.7599
0.9814 0.8705 0.8705 0.3363 0.3363 0.6850 0.6850 0.7873 0.7873 0.7032
0.7032 0.7001 0.6347 0.6347 0.5821 0.5273 0.5246 0.3952 0.3264 0.1743
0.1743 0.0570 0.0529 0.0529 0.0275 0.0215 0.0027 0.0027 0.0002 0.0004
0.0017 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.08619851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.75016695
PAW double counting = 5630.79243254 -5668.24301260
entropy T*S EENTRO = -0.02483270
eigenvalues EBANDS = -1023.42580187
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.54509391 eV
energy without entropy = -67.52026121 energy(sigma->0) = -67.53681634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.3311277E+01 (-0.3920868E+01)
number of electron 63.0000135 magnetization 1.0010562
augmentation part 9.1268642 magnetization 0.1320548
Broyden mixing:
rms(total) = 0.39949E+00 rms(broyden)= 0.37628E+00
rms(prec ) = 0.42651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
3.6313 2.4944 2.4944 2.4664 1.7346 1.7346 1.8033 1.8033 0.7599 0.7599
0.8658 0.8658 0.9522 0.3355 0.3355 0.6853 0.6853 0.8246 0.7779 0.7072
0.7072 0.7004 0.6341 0.6341 0.5824 0.5320 0.5063 0.4072 0.3110 0.1992
0.1992 0.0576 0.0558 0.0558 0.0272 0.0272 0.0075 0.0075 0.0040 0.0010
0.0003 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.09806694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.93455378
PAW double counting = 5630.78739180 -5668.24052327
entropy T*S EENTRO = 0.00583035
eigenvalues EBANDS = -1020.31515531
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -64.23381731 eV
energy without entropy = -64.23964766 energy(sigma->0) = -64.23576076
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3168320E+01 (-0.2851878E+01)
number of electron 63.0000129 magnetization 1.0009900
augmentation part 9.1271008 magnetization 0.1292319
Broyden mixing:
rms(total) = 0.84792E-01 rms(broyden)= 0.69731E-01
rms(prec ) = 0.90720E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7405
3.6443 2.4898 2.4898 2.4580 1.7195 1.7195 1.8042 1.8042 0.7545 0.7545
0.9620 0.8610 0.8610 0.6839 0.6839 0.7321 0.7321 0.8017 0.7770 0.3422
0.3422 0.7051 0.6277 0.6277 0.5868 0.5265 0.5265 0.3966 0.3188 0.1203
0.1712 0.1712 0.1967 0.0667 0.0667 0.0141 0.0141 0.0113 0.0113 0.0059
0.0002 0.0002 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.47393220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.80488156
PAW double counting = 5631.19701598 -5668.68475661
entropy T*S EENTRO = 0.00584479
eigenvalues EBANDS = -1016.60670305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.06549725 eV
energy without entropy = -61.07134203 energy(sigma->0) = -61.06744551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.5144653E+00 (-0.2048482E-01)
number of electron 63.0000129 magnetization 1.0003405
augmentation part 9.1284821 magnetization 0.1276187
Broyden mixing:
rms(total) = 0.53107E-01 rms(broyden)= 0.52142E-01
rms(prec ) = 0.68892E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6648
3.5346 2.1168 2.1168 1.9103 1.5069 1.5069 1.3344 0.6859 0.6859 0.3770
0.8558 0.8558 0.8035 0.8035 0.6815 0.6815 0.5849 0.5849 0.6762 0.6762
0.2851 0.2851 0.5890 0.5268 0.5268 0.4637 0.3477 0.3127 0.1151 0.0350
0.0350 0.0341 0.0228 0.0208 0.0033 0.0037 0.0037 0.0003 0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.38987231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.76038746
PAW double counting = 5631.01258878 -5668.48544469
entropy T*S EENTRO = 0.00584837
eigenvalues EBANDS = -1016.14669186
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55103195 eV
energy without entropy = -60.55688032 energy(sigma->0) = -60.55298141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.4071835E-02 (-0.3419314E-03)
number of electron 63.0000129 magnetization 0.9997217
augmentation part 9.1281482 magnetization 0.1267755
Broyden mixing:
rms(total) = 0.51239E-01 rms(broyden)= 0.51201E-01
rms(prec ) = 0.67221E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
4.9830 2.2870 2.2870 1.8050 1.4953 1.4953 0.3752 0.6966 0.6966 1.0713
1.0713 1.0838 0.6864 0.6864 0.7792 0.7792 0.3744 0.3744 0.7309 0.7309
0.6787 0.6787 0.5815 0.5815 0.4771 0.4771 0.4815 0.3799 0.1812 0.1224
0.0504 0.0363 0.0363 0.0184 0.0211 0.0031 0.0035 0.0035 0.0003 0.0005
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.44589010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.76516332
PAW double counting = 5631.01192077 -5668.48820710
entropy T*S EENTRO = 0.00584852
eigenvalues EBANDS = -1016.09609147
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.55510379 eV
energy without entropy = -60.56095230 energy(sigma->0) = -60.55705329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 2600
total energy-change (2. order) :-0.3210386E+06 (-0.3118608E+06)
number of electron 62.9993498 magnetization 1.0246619
augmentation part 4.3352962 magnetization 1.1282464
Broyden mixing:
rms(total) = 0.13939E+02 rms(broyden)= 0.13752E+02
rms(prec ) = 0.16897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6953
4.9444 2.3234 2.3234 1.7353 1.4110 1.4110 1.1689 1.1689 0.3910 1.0932
0.6732 0.6732 0.6807 0.6807 0.7574 0.7574 0.3741 0.3741 0.7387 0.7387
0.6685 0.6685 0.5819 0.5819 0.4724 0.4724 0.4843 0.3825 0.1723 0.1194
0.0547 0.0367 0.0367 0.0187 0.0209 0.0035 0.0035 0.0030 0.0002 0.0000
0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.41990185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.76640735
PAW double counting = 5636.41506325 -5670.32892447
entropy T*S EENTRO = 0.00342552
eigenvalues EBANDS = -322058.31858065
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -321099.19035857 eV
energy without entropy = -321099.19378409 energy(sigma->0) = -321099.19150041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1732
total energy-change (2. order) : 0.3211948E+06 (-0.1537010E+04)
number of electron 63.0000908 magnetization 0.9474668
augmentation part 7.5350191 magnetization 2.0923403
Broyden mixing:
rms(total) = 0.27777E+01 rms(broyden)= 0.21058E+01
rms(prec ) = 0.29621E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6804
4.9647 2.3438 2.3438 1.8374 1.4185 1.4185 0.3914 1.1355 1.0817 1.0817
0.6718 0.6718 0.6801 0.6801 0.7696 0.7696 0.3705 0.3705 0.7318 0.7318
0.6700 0.6700 0.5848 0.5848 0.4817 0.4817 0.3898 0.4618 0.1696 0.1181
0.0544 0.0367 0.0367 0.0191 0.0186 0.0039 0.0039 0.0027 0.0015 0.0007
0.0007 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5932.03058117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.12909231
PAW double counting = 5623.75729091 -5661.25960835
entropy T*S EENTRO = 0.00405702
eigenvalues EBANDS = -864.73119813
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.56120488 eV
energy without entropy = 95.55714786 energy(sigma->0) = 95.55985254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1812
total energy-change (2. order) :-0.1421241E+03 (-0.1159075E+03)
number of electron 63.0000443 magnetization 0.9347279
augmentation part 8.7846580 magnetization 0.0517944
Broyden mixing:
rms(total) = 0.58252E+00 rms(broyden)= 0.44651E+00
rms(prec ) = 0.53900E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
5.2012 2.3060 2.3060 1.8700 1.4184 1.4184 0.4007 1.1159 1.0738 1.0738
0.6675 0.6675 0.7983 0.7983 0.6802 0.6802 0.3594 0.3594 0.7063 0.7063
0.6684 0.6684 0.5844 0.5844 0.4797 0.4797 0.3871 0.4711 0.1685 0.1241
0.0466 0.0466 0.0369 0.0369 0.0236 0.0122 0.0139 0.0139 0.0083 0.0014
0.0004 0.0001 0.0005 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.40315932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.47719506
PAW double counting = 5624.14117707 -5661.58756868
entropy T*S EENTRO = 0.00073025
eigenvalues EBANDS = -1004.88343800
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.56291133 eV
energy without entropy = -46.56364158 energy(sigma->0) = -46.56315475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.1341684E+02 (-0.1259282E+02)
number of electron 63.0000134 magnetization 1.0062337
augmentation part 9.1691964 magnetization 0.1347770
Broyden mixing:
rms(total) = 0.29895E+00 rms(broyden)= 0.28399E+00
rms(prec ) = 0.31737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
2.6204 2.6204 1.7882 1.3074 1.1731 1.1731 1.1209 0.3778 0.3592 0.3592
0.8439 0.8439 0.5843 0.5843 0.7423 0.7423 0.7048 0.7048 0.6110 0.6110
0.4459 0.4459 0.4857 0.4857 0.4519 0.2849 0.2849 0.1412 0.0712 0.0712
0.0526 0.0526 0.0245 0.0059 0.0059 0.0019 0.0005 0.0008 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5912.68539893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.91602653
PAW double counting = 5616.41286728 -5652.81171064
entropy T*S EENTRO = 0.00604656
eigenvalues EBANDS = -1033.50973054
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.97974746 eV
energy without entropy = -59.98579402 energy(sigma->0) = -59.98176298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.5611485E+01 (-0.1278796E+04)
number of electron 63.0000183 magnetization 0.9889852
augmentation part 9.2237195 magnetization 0.6853416
Broyden mixing:
rms(total) = 0.10347E+01 rms(broyden)= 0.10341E+01
rms(prec ) = 0.15204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5835
2.9604 2.9604 1.7188 1.1913 1.1913 1.1314 1.1314 0.3837 0.3837 0.6657
0.6657 0.7748 0.7748 0.8045 0.5092 0.5092 0.7214 0.7214 0.6851 0.6082
0.6082 0.5103 0.5103 0.4525 0.2934 0.2934 0.2315 0.2315 0.0772 0.0535
0.0535 0.0483 0.0183 0.0183 0.0144 0.0144 0.0009 0.0011 0.0011 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.53408594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.38470208
PAW double counting = 5633.19534677 -5679.15233576
entropy T*S EENTRO = -0.02178544
eigenvalues EBANDS = -1006.93225669
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.36826269 eV
energy without entropy = -54.34647725 energy(sigma->0) = -54.36100088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.4540817E+01 (-0.9785941E+01)
number of electron 63.0000120 magnetization 0.9698552
augmentation part 9.1420119 magnetization 0.0961470
Broyden mixing:
rms(total) = 0.31334E+00 rms(broyden)= 0.31169E+00
rms(prec ) = 0.37941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
2.9515 2.9515 1.7711 0.9083 1.2117 1.2117 1.0909 1.0909 0.7938 0.7938
0.3234 0.5427 0.5427 0.7765 0.7765 0.7936 0.7393 0.7393 0.6829 0.6033
0.6033 0.5024 0.5024 0.5253 0.3457 0.3457 0.2373 0.2373 0.1141 0.1141
0.0303 0.0452 0.0452 0.0210 0.0210 0.0133 0.0089 0.0013 0.0006 0.0006
0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.96016349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.34622226
PAW double counting = 5631.94230317 -5668.94644851
entropy T*S EENTRO = 0.00587646
eigenvalues EBANDS = -1020.98902235
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.90908017 eV
energy without entropy = -58.91495663 energy(sigma->0) = -58.91103899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.1560701E+01 (-0.1548687E+01)
number of electron 63.0000129 magnetization 0.9539182
augmentation part 9.1486363 magnetization 0.0812129
Broyden mixing:
rms(total) = 0.13350E+00 rms(broyden)= 0.13304E+00
rms(prec ) = 0.16262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6134
2.9110 2.9110 1.1334 1.7163 1.2417 1.2417 1.0234 1.0234 1.2269 1.1100
0.3324 0.8237 0.8237 0.5364 0.5364 0.7390 0.7390 0.7131 0.7131 0.6164
0.6164 0.5641 0.4871 0.4871 0.4348 0.4348 0.2681 0.2681 0.2857 0.1167
0.1167 0.0429 0.0406 0.0268 0.0227 0.0215 0.0143 0.0143 0.0013 0.0006
0.0006 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5922.70631413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.29273348
PAW double counting = 5630.64596540 -5667.66512050
entropy T*S EENTRO = 0.00584613
eigenvalues EBANDS = -1023.73504359
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.46978092 eV
energy without entropy = -60.47562705 energy(sigma->0) = -60.47172963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.1506199E+01 (-0.7166924E-01)
number of electron 63.0000130 magnetization 0.9465811
augmentation part 9.1454086 magnetization 0.0734628
Broyden mixing:
rms(total) = 0.11109E+00 rms(broyden)= 0.11105E+00
rms(prec ) = 0.13794E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
2.8991 2.8991 1.5458 1.5610 1.5610 1.6187 1.2278 0.9262 0.9262 1.0983
0.3115 0.8426 0.8426 0.2598 0.2598 0.5269 0.5269 0.7305 0.7305 0.7200
0.7200 0.5578 0.5578 0.6343 0.6202 0.4593 0.4593 0.5680 0.4827 0.2619
0.0717 0.0717 0.0465 0.0465 0.0479 0.0286 0.0286 0.0141 0.0141 0.0010
0.0008 0.0008 0.0000 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.67011151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.34666875
PAW double counting = 5632.28802417 -5669.45468841
entropy T*S EENTRO = 0.00586346
eigenvalues EBANDS = -1021.17149058
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.96358184 eV
energy without entropy = -58.96944530 energy(sigma->0) = -58.96553633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1649341E+01 (-0.7173229E-01)
number of electron 63.0000130 magnetization 0.9507142
augmentation part 9.1437089 magnetization 0.0780875
Broyden mixing:
rms(total) = 0.98621E-01 rms(broyden)= 0.98610E-01
rms(prec ) = 0.12332E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5462
2.3758 2.3758 1.4534 1.4534 0.5114 0.8553 0.8553 0.4609 0.4609 0.2391
0.9326 0.9326 0.7024 0.7024 0.8177 0.8177 0.7177 0.5187 0.5187 0.6771
0.6240 0.6240 0.5719 0.3551 0.3551 0.3306 0.2863 0.0944 0.0774 0.0392
0.0353 0.0353 0.0160 0.0138 0.0077 0.0019 0.0006 0.0006 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.14339961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.42644764
PAW double counting = 5630.25926236 -5667.49880172
entropy T*S EENTRO = 0.00584580
eigenvalues EBANDS = -1022.35442914
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.61292239 eV
energy without entropy = -60.61876818 energy(sigma->0) = -60.61487099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5029110E-01 (-0.1198847E-02)
number of electron 63.0000129 magnetization 0.9574611
augmentation part 9.1403858 magnetization 0.0847052
Broyden mixing:
rms(total) = 0.88970E-01 rms(broyden)= 0.88968E-01
rms(prec ) = 0.11137E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.4543 2.4543 0.9539 1.5051 1.1961 1.1961 0.7813 0.7813 1.0484 1.0484
0.6923 0.6923 0.8680 0.7738 0.7738 0.6898 0.6898 0.6926 0.6926 0.6178
0.6178 0.5684 0.4660 0.3550 0.3550 0.2515 0.2119 0.0771 0.0771 0.1215
0.0674 0.0294 0.0294 0.0193 0.0138 0.0092 0.0020 0.0006 0.0006 0.0000
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.93843781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.48570639
PAW double counting = 5628.80176017 -5666.08093419
entropy T*S EENTRO = 0.00584643
eigenvalues EBANDS = -1021.52872456
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.56263129 eV
energy without entropy = -60.56847772 energy(sigma->0) = -60.56458010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) : 0.1474094E-01 (-0.2504933E-03)
number of electron 63.0000128 magnetization 0.9619965
augmentation part 9.1365670 magnetization 0.0890676
Broyden mixing:
rms(total) = 0.77358E-01 rms(broyden)= 0.77357E-01
rms(prec ) = 0.97072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6333
2.4136 2.4136 2.1022 2.1022 1.6171 1.0010 1.1048 1.1048 0.8482 0.8482
0.8619 0.8619 0.7972 0.7972 0.6500 0.6500 0.7428 0.6687 0.6687 0.6116
0.6116 0.6064 0.3681 0.3681 0.4543 0.4543 0.2651 0.1818 0.0840 0.0840
0.0865 0.0717 0.0179 0.0211 0.0211 0.0158 0.0158 0.0018 0.0000 0.0007
0.0007 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.15370023
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.55755994
PAW double counting = 5627.96661389 -5665.30013436
entropy T*S EENTRO = 0.00584689
eigenvalues EBANDS = -1020.31622877
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.54789035 eV
energy without entropy = -60.55373724 energy(sigma->0) = -60.54983931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1034554E+01 (-0.2793546E-01)
number of electron 63.0000129 magnetization 0.9611520
augmentation part 9.1342343 magnetization 0.0880326
Broyden mixing:
rms(total) = 0.96360E-01 rms(broyden)= 0.96355E-01
rms(prec ) = 0.12375E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
2.5857 2.5857 2.3247 2.3247 1.7164 0.9107 0.9576 0.9576 0.8969 0.8969
0.9297 0.7041 0.7041 0.8390 0.8390 0.5410 0.5410 0.6580 0.6580 0.6940
0.6940 0.6250 0.6090 0.6090 0.5082 0.3686 0.3686 0.2561 0.1822 0.0826
0.0826 0.0771 0.0771 0.0195 0.0180 0.0180 0.0218 0.0218 0.0018 0.0000
0.0003 0.0003 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.22355784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62112935
PAW double counting = 5627.82448177 -5665.20429869
entropy T*S EENTRO = 0.00584229
eigenvalues EBANDS = -1020.29819347
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.58244432 eV
energy without entropy = -61.58828661 energy(sigma->0) = -61.58439175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) : 0.4266921E+00 (-0.5636930E-02)
number of electron 63.0000129 magnetization 0.9608726
augmentation part 9.1322687 magnetization 0.0877153
Broyden mixing:
rms(total) = 0.81992E-01 rms(broyden)= 0.81991E-01
rms(prec ) = 0.10542E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.6171 2.6171 2.3306 2.3306 1.7533 1.2436 1.2436 0.7546 0.9449 0.9449
1.0036 0.6703 0.6703 0.8320 0.8320 0.7897 0.6037 0.6037 0.6955 0.6616
0.6616 0.5898 0.5898 0.6229 0.6103 0.3429 0.3429 0.3307 0.2841 0.1665
0.0914 0.0914 0.0780 0.0780 0.0284 0.0185 0.0185 0.0223 0.0223 0.0017
0.0000 0.0006 0.0006 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.62041375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.64405801
PAW double counting = 5627.74937332 -5665.16562637
entropy T*S EENTRO = 0.00584441
eigenvalues EBANDS = -1019.46114014
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.15575223 eV
energy without entropy = -61.16159664 energy(sigma->0) = -61.15770036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1516
total energy-change (2. order) :-0.8406805E+00 (-0.1877082E-01)
number of electron 63.0000130 magnetization 0.9471881
augmentation part 9.1314969 magnetization 0.0740024
Broyden mixing:
rms(total) = 0.10769E+00 rms(broyden)= 0.10769E+00
rms(prec ) = 0.13855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
2.0804 2.0804 1.6139 1.6139 1.1676 1.1676 1.2081 1.1657 1.1657 0.9218
0.9218 0.7215 0.7215 0.7661 0.7661 0.7005 0.6718 0.6355 0.6355 0.6393
0.6105 0.6105 0.2897 0.2897 0.4276 0.3552 0.3552 0.2591 0.1277 0.0819
0.0819 0.0235 0.0188 0.0084 0.0084 0.0021 0.0001 0.0000 0.0003 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.03077021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.66719059
PAW double counting = 5627.73626713 -5665.17024576
entropy T*S EENTRO = 0.00584098
eigenvalues EBANDS = -1019.89686775
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.99643273 eV
energy without entropy = -62.00227371 energy(sigma->0) = -61.99837973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1415931E+01 (-0.5606677E-01)
number of electron 63.0000128 magnetization 0.9473126
augmentation part 9.1342876 magnetization 0.0743479
Broyden mixing:
rms(total) = 0.74681E-01 rms(broyden)= 0.74670E-01
rms(prec ) = 0.95000E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6349
2.2458 2.2458 1.2913 1.2913 1.5883 1.5883 1.1642 1.1642 1.1813 0.9394
0.9394 0.4030 0.4030 0.6982 0.6982 0.7495 0.7495 0.7518 0.6647 0.6647
0.6222 0.6222 0.6096 0.6096 0.6394 0.3178 0.3178 0.2329 0.2329 0.0827
0.0827 0.1731 0.0246 0.0200 0.0133 0.0074 0.0019 0.0000 0.0002 0.0003
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.60576310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.58146818
PAW double counting = 5627.20347205 -5664.57974821
entropy T*S EENTRO = 0.00584739
eigenvalues EBANDS = -1019.87792986
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58050125 eV
energy without entropy = -60.58634865 energy(sigma->0) = -60.58245038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1811320E-01 (-0.1095515E-02)
number of electron 63.0000129 magnetization 0.9468490
augmentation part 9.1324618 magnetization 0.0739501
Broyden mixing:
rms(total) = 0.66562E-01 rms(broyden)= 0.66561E-01
rms(prec ) = 0.85427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.4259 2.4259 1.2380 1.2380 1.6148 1.6148 1.2154 1.2154 1.1183 0.9771
0.9771 0.9727 0.7036 0.7036 0.7226 0.7226 0.5845 0.5845 0.6709 0.6709
0.6382 0.6382 0.6135 0.6135 0.3147 0.3147 0.4067 0.3368 0.0911 0.0911
0.2354 0.1921 0.1921 0.0229 0.0186 0.0082 0.0082 0.0019 0.0004 0.0000
0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.37686831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.62289828
PAW double counting = 5627.73237920 -5665.15339427
entropy T*S EENTRO = 0.00584762
eigenvalues EBANDS = -1019.12162926
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59861445 eV
energy without entropy = -60.60446207 energy(sigma->0) = -60.60056366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.3623903E-02 (-0.6966641E-04)
number of electron 63.0000129 magnetization 0.9497028
augmentation part 9.1307670 magnetization 0.0768436
Broyden mixing:
rms(total) = 0.62803E-01 rms(broyden)= 0.62803E-01
rms(prec ) = 0.81148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
2.5240 2.5240 1.2793 1.2793 1.6159 1.6159 1.5817 1.1251 1.1251 1.0827
0.9977 0.9977 0.3023 0.3023 0.7376 0.7376 0.7722 0.7722 0.6049 0.6049
0.6732 0.6732 0.6869 0.6459 0.6459 0.6040 0.6040 0.4754 0.2937 0.2937
0.2526 0.0967 0.0967 0.1368 0.0189 0.0185 0.0211 0.0043 0.0019 0.0005
0.0000 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5927.86874910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.65086299
PAW double counting = 5627.99709612 -5665.45269947
entropy T*S EENTRO = 0.00584789
eigenvalues EBANDS = -1018.61950125
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.59499055 eV
energy without entropy = -60.60083843 energy(sigma->0) = -60.59693984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1620
total energy-change (2. order) : 0.6307664E-02 (-0.6871957E-04)
number of electron 63.0000129 magnetization 0.9520578
augmentation part 9.1288089 magnetization 0.0792087
Broyden mixing:
rms(total) = 0.58727E-01 rms(broyden)= 0.58727E-01
rms(prec ) = 0.76354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6840
2.5024 2.5024 1.8405 1.1833 1.1833 1.6422 1.6422 1.2473 1.2473 1.0972
1.0972 0.9447 0.9447 0.8374 0.8374 0.1206 0.1206 0.6749 0.6749 0.5626
0.5626 0.6850 0.6850 0.6745 0.6377 0.6377 0.6113 0.6113 0.4962 0.2791
0.2791 0.2830 0.2830 0.2632 0.1363 0.0220 0.0216 0.0180 0.0049 0.0018
0.0004 0.0000 0.0002 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.42625998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.68499302
PAW double counting = 5627.87108107 -5665.36455456
entropy T*S EENTRO = 0.00584825
eigenvalues EBANDS = -1018.05194298
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.58868288 eV
energy without entropy = -60.59453114 energy(sigma->0) = -60.59063230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) :-0.1449899E+05 (-0.1327017E+05)
number of electron 63.1645715 magnetization 0.9384778
augmentation part 7.4690596 magnetization -0.0146942
Broyden mixing:
rms(total) = 0.74931E+01 rms(broyden)= 0.72842E+01
rms(prec ) = 0.82962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6811
2.3618 2.3618 1.7767 1.7767 1.6591 0.9813 0.9813 1.2310 1.1721 1.1721
0.8695 0.8695 0.7781 0.7781 0.6894 0.6894 0.5354 0.5354 0.7581 0.7105
0.6817 0.6448 0.6448 0.5849 0.5849 0.6048 0.2782 0.1653 0.1653 0.1400
0.0149 0.0171 0.0171 0.0089 0.0015 0.0018 0.0005 0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.55321741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.69406636
PAW double counting = 5627.64678430 -5665.17613124
entropy T*S EENTRO = 0.00090717
eigenvalues EBANDS = -15516.88103920
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14559.57647772 eV
energy without entropy = -14559.57738489 energy(sigma->0) = -14559.57678011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1716
total energy-change (2. order) : 0.1435542E+05 (-0.5937389E+03)
number of electron 64.5996766 magnetization 0.9354625
augmentation part 8.7184148 magnetization -0.2213485
Broyden mixing:
rms(total) = 0.17124E+01 rms(broyden)= 0.98075E+00
rms(prec ) = 0.11609E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6670
2.3678 2.3678 1.7837 1.7837 1.6838 0.9953 0.9953 1.2264 1.1771 1.1771
0.8723 0.8723 0.7857 0.7857 0.6887 0.6887 0.5281 0.5281 0.7560 0.7062
0.6893 0.6450 0.6450 0.5866 0.5866 0.5955 0.2844 0.1706 0.1706 0.1338
0.0176 0.0168 0.0151 0.0151 0.0012 0.0010 0.0010 0.0002 0.0001 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.34360726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.19540755
PAW double counting = 5627.52051975 -5664.79398517
entropy T*S EENTRO = -0.00550435
eigenvalues EBANDS = -1170.42187991
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -204.15689710 eV
energy without entropy = -204.15139275 energy(sigma->0) = -204.15506232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.3909887E+02 (-0.2199108E+02)
number of electron 65.7514405 magnetization 0.9406288
augmentation part 8.7821273 magnetization -3.0357937
Broyden mixing:
rms(total) = 0.94324E+00 rms(broyden)= 0.89743E+00
rms(prec ) = 0.12938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.3762 2.3762 1.7762 1.7762 1.6914 0.9928 0.9928 1.2252 1.1760 1.1760
0.8657 0.8657 0.7744 0.7744 0.6846 0.6846 0.5300 0.5300 0.7555 0.7145
0.6923 0.5919 0.5919 0.5946 0.6427 0.6427 0.2846 0.1715 0.1715 0.1329
0.0176 0.0175 0.0175 0.0166 0.0021 0.0011 0.0011 0.0012 0.0012 0.0001
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.48143283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.72308459
PAW double counting = 5630.10729060 -5667.35711190
entropy T*S EENTRO = 0.00366709
eigenvalues EBANDS = -1127.74567310
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.05802327 eV
energy without entropy = -165.06169035 energy(sigma->0) = -165.05924563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.5732913E+02 ( 0.4889896E+02)
number of electron 66.0543309 magnetization 0.9416091
augmentation part 9.2444615 magnetization -2.8684033
Broyden mixing:
rms(total) = 0.86619E+00 rms(broyden)= 0.86261E+00
rms(prec ) = 0.12879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6372
2.3800 2.3800 1.8076 1.8076 1.6564 0.9980 0.9980 1.2247 1.1764 1.1764
0.8643 0.8643 0.7737 0.7737 0.6932 0.6932 0.5277 0.5277 0.7465 0.7038
0.7038 0.6460 0.6460 0.5915 0.5915 0.5927 0.2840 0.1684 0.1684 0.1491
0.0172 0.0185 0.0185 0.0155 0.0049 0.0049 0.0010 0.0010 0.0005 0.0005
0.0001 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.75018488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.59641669
PAW double counting = 5631.55915328 -5668.73519546
entropy T*S EENTRO = -0.01593135
eigenvalues EBANDS = -1072.07530432
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.72889375 eV
energy without entropy = -107.71296240 energy(sigma->0) = -107.72358330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1924
total energy-change (2. order) :-0.6302158E+01 ( 0.2845700E+02)
number of electron 65.4311550 magnetization 0.9395676
augmentation part 9.1710056 magnetization -2.3228410
Broyden mixing:
rms(total) = 0.10470E+01 rms(broyden)= 0.10460E+01
rms(prec ) = 0.14409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
2.3763 2.3763 1.8212 1.8212 1.6471 1.0003 1.0003 1.2276 1.1755 1.1755
0.8526 0.8526 0.7732 0.7732 0.6922 0.6922 0.5291 0.5291 0.7512 0.7057
0.7057 0.5918 0.5918 0.6443 0.6443 0.5905 0.2839 0.1598 0.1598 0.1604
0.0165 0.0189 0.0189 0.0161 0.0090 0.0076 0.0076 0.0023 0.0014 0.0014
0.0001 0.0003 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.68985367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.81777979
PAW double counting = 5632.85002597 -5669.95780733
entropy T*S EENTRO = -0.00490936
eigenvalues EBANDS = -1079.73843958
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.03105191 eV
energy without entropy = -114.02614255 energy(sigma->0) = -114.02941545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) :-0.1967947E+02 ( 0.2248323E+02)
number of electron 65.8104075 magnetization 0.9737609
augmentation part 9.0198487 magnetization -2.8226801
Broyden mixing:
rms(total) = 0.11307E+01 rms(broyden)= 0.11298E+01
rms(prec ) = 0.15298E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6290
2.1288 2.1288 1.8369 1.8369 1.8408 1.3153 1.0012 1.0012 0.9729 0.9729
0.8470 0.8470 0.3675 0.4474 0.7610 0.5933 0.5933 0.7103 0.5766 0.6980
0.6570 0.6570 0.6270 0.6270 0.6397 0.1791 0.1127 0.0972 0.0140 0.0173
0.0095 0.0095 0.0108 0.0108 0.0079 0.0031 0.0017 0.0004 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.54117720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.01285952
PAW double counting = 5632.96182332 -5670.06950089
entropy T*S EENTRO = 0.00296659
eigenvalues EBANDS = -1098.76964794
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.71052431 eV
energy without entropy = -133.71349089 energy(sigma->0) = -133.71151317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.9514574E+01 ( 0.3350901E+02)
number of electron 66.0785130 magnetization 0.9752470
augmentation part 9.0073371 magnetization -3.0719504
Broyden mixing:
rms(total) = 0.12153E+01 rms(broyden)= 0.12148E+01
rms(prec ) = 0.16531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6142
2.1364 2.1364 1.8491 1.8224 1.8224 1.3374 1.0008 1.0008 0.9768 0.9768
0.8400 0.8400 0.3683 0.4512 0.7611 0.5887 0.5887 0.5736 0.7111 0.6975
0.6575 0.6575 0.6277 0.6277 0.6405 0.1790 0.1188 0.0939 0.0144 0.0132
0.0132 0.0172 0.0121 0.0121 0.0088 0.0015 0.0027 0.0027 0.0004 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.56254569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.99598757
PAW double counting = 5632.19926346 -5669.79330913
entropy T*S EENTRO = -0.01649237
eigenvalues EBANDS = -1101.74015451
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -143.22509838 eV
energy without entropy = -143.20860601 energy(sigma->0) = -143.21960092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2051994E+02 ( 0.3027531E+02)
number of electron 66.3853620 magnetization 0.9745370
augmentation part 8.4525245 magnetization -3.9330478
Broyden mixing:
rms(total) = 0.13977E+01 rms(broyden)= 0.13963E+01
rms(prec ) = 0.18994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.1534 2.1534 1.8273 1.8273 1.8416 1.3322 0.9888 0.9888 0.9887 0.9887
0.8387 0.8387 0.3677 0.4513 0.7583 0.5891 0.5891 0.7131 0.6954 0.5745
0.6543 0.6543 0.6411 0.6411 0.6150 0.1783 0.1200 0.0926 0.0143 0.0119
0.0119 0.0169 0.0117 0.0117 0.0104 0.0036 0.0036 0.0030 0.0011 0.0004
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.59527093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.36151568
PAW double counting = 5631.75268363 -5669.36233425
entropy T*S EENTRO = -0.00550971
eigenvalues EBANDS = -1122.58827504
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -163.74503834 eV
energy without entropy = -163.73952863 energy(sigma->0) = -163.74320177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.1671637E+02 ( 0.6806260E+02)
number of electron 66.2403316 magnetization 0.9714553
augmentation part 8.9063057 magnetization -3.3359342
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10089E+01
rms(prec ) = 0.14626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
2.1570 2.1570 1.8260 1.8260 1.8332 1.3410 1.0005 1.0005 0.9861 0.9861
0.8428 0.8428 0.3745 0.4498 0.7628 0.5889 0.5889 0.7046 0.5742 0.6919
0.6556 0.6556 0.6374 0.6374 0.6199 0.1779 0.1200 0.0928 0.0144 0.0182
0.0130 0.0130 0.0127 0.0127 0.0072 0.0072 0.0086 0.0086 0.0031 0.0012
0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.40729476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.78770805
PAW double counting = 5631.66279422 -5669.28279132
entropy T*S EENTRO = -0.00611278
eigenvalues EBANDS = -1106.47512046
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.02866476 eV
energy without entropy = -147.02255198 energy(sigma->0) = -147.02662716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) :-0.1266543E+02 ( 0.3572657E+02)
number of electron 66.2376425 magnetization 0.9717490
augmentation part 8.5401151 magnetization -3.6992627
Broyden mixing:
rms(total) = 0.11979E+01 rms(broyden)= 0.11972E+01
rms(prec ) = 0.16537E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5742
2.1646 2.1646 1.8355 1.8168 1.8168 1.3526 0.9991 0.9991 0.9887 0.9887
0.8402 0.8402 0.3730 0.7630 0.4508 0.5879 0.5879 0.7077 0.5733 0.6899
0.6539 0.6539 0.6387 0.6387 0.6213 0.1778 0.1195 0.0931 0.0164 0.0164
0.0144 0.0133 0.0133 0.0127 0.0127 0.0074 0.0074 0.0058 0.0058 0.0025
0.0010 0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.37633035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.57640432
PAW double counting = 5631.41315825 -5669.04086221
entropy T*S EENTRO = -0.00879274
eigenvalues EBANDS = -1118.94982100
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159.69409144 eV
energy without entropy = -159.68529870 energy(sigma->0) = -159.69116053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1636
total energy-change (2. order) : 0.2000777E+02 ( 0.5017325E+02)
number of electron 66.1488471 magnetization 0.9774767
augmentation part 8.8540544 magnetization -3.2908659
Broyden mixing:
rms(total) = 0.14849E+01 rms(broyden)= 0.14842E+01
rms(prec ) = 0.18098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5136
2.0614 2.0614 1.7641 1.6003 1.6003 1.0822 1.0822 0.9117 0.9117 0.8681
0.4042 0.4042 0.6517 0.6517 0.5847 0.6020 0.7074 0.7074 0.6681 0.6798
0.1992 0.1216 0.0885 0.0147 0.0147 0.0160 0.0169 0.0129 0.0129 0.0105
0.0080 0.0080 0.0052 0.0052 0.0027 0.0023 0.0004 0.0002 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.41642452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.57855961
PAW double counting = 5631.32270807 -5668.95943481
entropy T*S EENTRO = -0.01846030
eigenvalues EBANDS = -1098.88542470
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.68632437 eV
energy without entropy = -139.66786408 energy(sigma->0) = -139.68017094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1302768E+01 ( 0.3120116E+02)
number of electron 65.9339775 magnetization 0.9782235
augmentation part 8.9318882 magnetization -2.9977727
Broyden mixing:
rms(total) = 0.15719E+01 rms(broyden)= 0.15712E+01
rms(prec ) = 0.18845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5008
2.0559 2.0559 1.7577 1.5979 1.5979 1.0871 1.0871 0.9110 0.9110 0.8714
0.4031 0.4031 0.6511 0.6511 0.5857 0.6018 0.7075 0.7075 0.6641 0.6819
0.1985 0.1216 0.0874 0.0148 0.0148 0.0180 0.0152 0.0131 0.0131 0.0093
0.0093 0.0071 0.0059 0.0059 0.0028 0.0027 0.0011 0.0011 0.0004 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.37946972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.44041831
PAW double counting = 5630.56048260 -5668.19580535
entropy T*S EENTRO = -0.00840293
eigenvalues EBANDS = -1100.09846769
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.98909249 eV
energy without entropy = -140.98068956 energy(sigma->0) = -140.98629151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.1196555E+02 ( 0.3791767E+02)
number of electron 65.9531765 magnetization 0.9795604
augmentation part 9.1217086 magnetization -2.8271736
Broyden mixing:
rms(total) = 0.10495E+01 rms(broyden)= 0.10486E+01
rms(prec ) = 0.14290E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4896
2.0648 2.0648 1.7664 1.6340 1.5746 1.0762 1.0762 0.9118 0.9118 0.8891
0.4030 0.4030 0.6496 0.6496 0.7083 0.7083 0.5880 0.6003 0.6710 0.6710
0.1985 0.1207 0.0865 0.0182 0.0140 0.0140 0.0145 0.0145 0.0096 0.0096
0.0077 0.0077 0.0073 0.0066 0.0025 0.0028 0.0016 0.0016 0.0008 0.0005
0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5930.40277070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.17642152
PAW double counting = 5630.09801003 -5667.74061437
entropy T*S EENTRO = -0.00862914
eigenvalues EBANDS = -1087.83811231
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.02354268 eV
energy without entropy = -129.01491354 energy(sigma->0) = -129.02066630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1684
total energy-change (2. order) :-0.1040057E+04 (-0.5397505E+03)
number of electron 65.3804388 magnetization 0.9799068
augmentation part 8.4799811 magnetization -2.8823184
Broyden mixing:
rms(total) = 0.13054E+01 rms(broyden)= 0.13035E+01
rms(prec ) = 0.14850E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4782
2.0643 2.0643 1.7716 1.6332 1.5754 1.0658 1.0658 0.9108 0.9108 0.8732
0.4041 0.4041 0.6596 0.6596 0.7022 0.7022 0.6829 0.6639 0.5912 0.5996
0.1996 0.1208 0.0872 0.0175 0.0147 0.0132 0.0132 0.0136 0.0136 0.0112
0.0112 0.0109 0.0063 0.0063 0.0053 0.0053 0.0044 0.0024 0.0019 0.0013
0.0005 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.88696987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.13583814
PAW double counting = 5630.28156872 -5667.84454471
entropy T*S EENTRO = 0.00118001
eigenvalues EBANDS = -2128.45957320
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1169.08034864 eV
energy without entropy = -1169.08152865 energy(sigma->0) = -1169.08074197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.1418002E+04 (-0.1494939E+03)
number of electron 65.6673836 magnetization 0.9808611
augmentation part 8.6416744 magnetization -3.0277190
Broyden mixing:
rms(total) = 0.13429E+01 rms(broyden)= 0.13422E+01
rms(prec ) = 0.15812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4684
2.0647 2.0647 1.7664 1.6407 1.5750 1.0674 1.0674 0.9122 0.9122 0.8755
0.4039 0.4039 0.6590 0.6590 0.7059 0.7059 0.6700 0.6700 0.5901 0.6028
0.1996 0.1155 0.0935 0.0167 0.0167 0.0177 0.0150 0.0150 0.0148 0.0148
0.0140 0.0140 0.0124 0.0058 0.0058 0.0059 0.0059 0.0028 0.0017 0.0025
0.0022 0.0004 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.36747491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.43609927
PAW double counting = 5629.62473499 -5667.13262647
entropy T*S EENTRO = 0.00440431
eigenvalues EBANDS = -3546.33959305
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2587.08230358 eV
energy without entropy = -2587.08670789 energy(sigma->0) = -2587.08377168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) : 0.2326726E+04 (-0.5773305E+02)
number of electron 65.5857031 magnetization 0.9778496
augmentation part 8.4608589 magnetization -3.1282579
Broyden mixing:
rms(total) = 0.17148E+01 rms(broyden)= 0.17143E+01
rms(prec ) = 0.19387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3935
2.0760 2.0760 1.8082 1.3371 1.1399 0.9920 0.8609 0.8203 0.7172 0.6557
0.6511 0.6511 0.5546 0.4572 0.3533 0.1971 0.1300 0.0718 0.0210 0.0210
0.0159 0.0159 0.0142 0.0130 0.0130 0.0131 0.0125 0.0125 0.0069 0.0069
0.0069 0.0051 0.0051 0.0020 0.0020 0.0010 0.0010 0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.26231495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.81998055
PAW double counting = 5628.99740999 -5666.50763597
entropy T*S EENTRO = -0.00676558
eigenvalues EBANDS = -1220.08951204
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -260.35668571 eV
energy without entropy = -260.34992013 energy(sigma->0) = -260.35443052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1540
total energy-change (2. order) :-0.2199861E+04 (-0.6164918E+03)
number of electron 65.1800073 magnetization 0.9808839
augmentation part 8.5731779 magnetization -2.6061179
Broyden mixing:
rms(total) = 0.15975E+01 rms(broyden)= 0.15967E+01
rms(prec ) = 0.17960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3841
2.0717 2.0717 1.8126 1.3354 1.1090 1.0278 0.8796 0.7885 0.7184 0.6575
0.6516 0.6516 0.5545 0.4564 0.3565 0.2038 0.1287 0.0716 0.0222 0.0222
0.0165 0.0165 0.0145 0.0121 0.0121 0.0145 0.0121 0.0121 0.0086 0.0086
0.0086 0.0053 0.0053 0.0028 0.0025 0.0025 0.0014 0.0014 0.0004 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5929.31862560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.73595203
PAW double counting = 5627.99623101 -5665.54544382
entropy T*S EENTRO = -0.00753746
eigenvalues EBANDS = -3419.77025151
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2460.21752306 eV
energy without entropy = -2460.20998560 energy(sigma->0) = -2460.21501058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1724
total energy-change (2. order) : 0.1054888E+04 (-0.1105717E+04)
number of electron 65.2694345 magnetization 0.9808140
augmentation part 8.3459822 magnetization -2.9277891
Broyden mixing:
rms(total) = 0.31885E+01 rms(broyden)= 0.31882E+01
rms(prec ) = 0.32456E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3753
2.0711 2.0711 1.8167 1.3521 1.1047 1.0290 0.8709 0.7909 0.7221 0.6561
0.6561 0.6401 0.5462 0.4657 0.3591 0.2013 0.1309 0.0694 0.0224 0.0224
0.0166 0.0166 0.0148 0.0138 0.0138 0.0137 0.0123 0.0123 0.0088 0.0088
0.0098 0.0047 0.0047 0.0028 0.0045 0.0024 0.0024 0.0020 0.0010 0.0004
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.97460260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.20475604
PAW double counting = 5629.81298808 -5667.30961964
entropy T*S EENTRO = 0.00091141
eigenvalues EBANDS = -2364.75623082
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1405.32964524 eV
energy without entropy = -1405.33055665 energy(sigma->0) = -1405.32994905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.2784352E+03 (-0.1393694E+04)
number of electron 65.2391885 magnetization 0.9825429
augmentation part 8.4343584 magnetization -2.8073035
Broyden mixing:
rms(total) = 0.10781E+01 rms(broyden)= 0.10777E+01
rms(prec ) = 0.12744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3668
2.0709 2.0709 1.8256 1.3610 1.1015 0.9956 0.8875 0.7908 0.7220 0.6558
0.6558 0.6409 0.5394 0.4749 0.3599 0.2016 0.1307 0.0689 0.0214 0.0214
0.0167 0.0167 0.0156 0.0124 0.0124 0.0138 0.0123 0.0123 0.0122 0.0122
0.0081 0.0081 0.0039 0.0039 0.0039 0.0039 0.0024 0.0025 0.0014 0.0010
0.0004 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.90775848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.28971324
PAW double counting = 5629.88636060 -5667.36815010
entropy T*S EENTRO = 0.00614086
eigenvalues EBANDS = -2643.36330072
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1683.76484232 eV
energy without entropy = -1683.77098318 energy(sigma->0) = -1683.76688927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1604
total energy-change (2. order) :-0.1855954E+04 (-0.2958942E+04)
number of electron 65.2231535 magnetization 0.9846846
augmentation part 8.5018442 magnetization -2.7232576
Broyden mixing:
rms(total) = 0.87139E+01 rms(broyden)= 0.87138E+01
rms(prec ) = 0.87262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3587
2.0701 2.0701 1.8259 1.3650 1.0992 0.9887 0.9021 0.7908 0.7216 0.6554
0.6554 0.6409 0.5393 0.4752 0.3609 0.2019 0.1305 0.0692 0.0213 0.0213
0.0165 0.0165 0.0150 0.0130 0.0130 0.0138 0.0117 0.0117 0.0122 0.0122
0.0104 0.0052 0.0052 0.0037 0.0037 0.0048 0.0028 0.0028 0.0015 0.0012
0.0012 0.0004 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.36333807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.20353574
PAW double counting = 5628.67471627 -5666.15356831
entropy T*S EENTRO = 0.00376174
eigenvalues EBANDS = -4499.77637468
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3539.71911503 eV
energy without entropy = -3539.72287677 energy(sigma->0) = -3539.72036894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) : 0.1403505E+04 (-0.7526659E+03)
number of electron 63.8551343 magnetization 1.0066841
augmentation part 8.5904643 magnetization -1.2445125
Broyden mixing:
rms(total) = 0.14109E+01 rms(broyden)= 0.14091E+01
rms(prec ) = 0.14738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3058
1.7615 1.7615 1.6009 1.0849 0.8770 0.8770 0.7617 0.6814 0.6814 0.6320
0.4497 0.3898 0.2519 0.1303 0.0361 0.0222 0.0222 0.0219 0.0219 0.0201
0.0201 0.0142 0.0144 0.0144 0.0159 0.0128 0.0128 0.0057 0.0049 0.0049
0.0069 0.0028 0.0042 0.0042 0.0027 0.0020 0.0020 0.0014 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5928.50312392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.20855614
PAW double counting = 5628.66562819 -5666.14891839
entropy T*S EENTRO = -0.00063129
eigenvalues EBANDS = -3096.12797394
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2136.21431093 eV
energy without entropy = -2136.21367964 energy(sigma->0) = -2136.21410050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.3548744E+04 (-0.4992623E+04)
number of electron 64.2523431 magnetization 0.9993614
augmentation part 8.0080454 magnetization -2.9125007
Broyden mixing:
rms(total) = 0.29035E+01 rms(broyden)= 0.29030E+01
rms(prec ) = 0.29619E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3009
1.7702 1.7702 1.6152 1.0896 0.8814 0.8814 0.7605 0.6806 0.6806 0.6312
0.4513 0.3861 0.2526 0.1271 0.0455 0.0455 0.0307 0.0307 0.0242 0.0242
0.0172 0.0172 0.0157 0.0157 0.0123 0.0123 0.0104 0.0104 0.0106 0.0040
0.0040 0.0042 0.0042 0.0042 0.0042 0.0039 0.0027 0.0027 0.0015 0.0000
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.83645195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.46786475
PAW double counting = 5632.55726952 -5669.94850758
entropy T*S EENTRO = -0.03356595
eigenvalues EBANDS = -6644.85709012
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5684.95832904 eV
energy without entropy = -5684.92476309 energy(sigma->0) = -5684.94714039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.5518534E+04 (-0.9708782E+04)
number of electron 64.1425706 magnetization 0.9970291
augmentation part 8.0700308 magnetization -2.0912848
Broyden mixing:
rms(total) = 0.33662E+01 rms(broyden)= 0.33658E+01
rms(prec ) = 0.34234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2948
1.7721 1.7721 1.6146 1.0805 0.8854 0.8854 0.7596 0.6924 0.6924 0.6284
0.4449 0.3863 0.2534 0.1263 0.0408 0.0408 0.0394 0.0278 0.0278 0.0272
0.0272 0.0194 0.0194 0.0122 0.0122 0.0149 0.0149 0.0122 0.0122 0.0086
0.0054 0.0054 0.0056 0.0039 0.0039 0.0033 0.0023 0.0010 0.0008 0.0000
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5926.71530639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.95093963
PAW double counting = 5632.51619807 -5669.89040600
entropy T*S EENTRO = 0.01349898
eigenvalues EBANDS = -12164.05937727
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11203.49230070 eV
energy without entropy = -11203.50579968 energy(sigma->0) = -11203.49680036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.2196913E+05 (-0.2587411E+05)
number of electron 63.4668269 magnetization 0.9950752
augmentation part 7.7842683 magnetization -3.5654336
Broyden mixing:
rms(total) = 0.39980E+01 rms(broyden)= 0.39973E+01
rms(prec ) = 0.42043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
1.7623 1.7623 1.6142 1.0855 0.9001 0.9001 0.7511 0.6921 0.6921 0.6327
0.4145 0.4145 0.2523 0.1267 0.0437 0.0437 0.0407 0.0297 0.0297 0.0262
0.0262 0.0184 0.0184 0.0149 0.0149 0.0113 0.0113 0.0112 0.0112 0.0084
0.0066 0.0066 0.0056 0.0049 0.0049 0.0034 0.0034 0.0020 0.0020 0.0015
0.0016 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.83980309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.81794431
PAW double counting = 5634.12429815 -5671.38948878
entropy T*S EENTRO = -0.02119002
eigenvalues EBANDS = -34134.00741769
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -33172.62350484 eV
energy without entropy = -33172.60231483 energy(sigma->0) = -33172.61644151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 2648
total energy-change (2. order) :-0.6076836E+10 (-0.6068127E+10)
number of electron 63.4160836 magnetization 0.9976212
augmentation part 6.0602331 magnetization -4.6760455
Broyden mixing:
rms(total) = 0.25498E+02 rms(broyden)= 0.25475E+02
rms(prec ) = 0.26190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2851
1.8045 1.8045 1.6323 1.1168 0.8958 0.8958 0.7330 0.7115 0.7115 0.6326
0.4111 0.4111 0.2536 0.1260 0.0446 0.0446 0.0402 0.0305 0.0309 0.0309
0.0181 0.0173 0.0173 0.0151 0.0138 0.0138 0.0114 0.0114 0.0083 0.0064
0.0064 0.0067 0.0067 0.0062 0.0062 0.0048 0.0031 0.0031 0.0016 0.0016
0.0017 0.0008 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.80200707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.16262057
PAW double counting = 5634.42568332 -5671.66241446
entropy T*S EENTRO = -0.00868990
eigenvalues EBANDS = ******************
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1548
total energy-change (2. order) : 0.6076869E+10 (-0.1256087E+04)
number of electron 64.3348465 magnetization 0.7797765
augmentation part 8.4954955 magnetization 3.6766644
Broyden mixing:
rms(total) = 0.24224E+01 rms(broyden)= 0.22543E+01
rms(prec ) = 0.24631E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
1.6717 1.6027 1.1303 1.0215 0.8963 0.7020 0.6492 0.6111 0.3656 0.2453
0.0666 0.0666 0.0365 0.0365 0.0355 0.0286 0.0286 0.0209 0.0209 0.0179
0.0175 0.0175 0.0151 0.0098 0.0098 0.0097 0.0088 0.0088 0.0071 0.0071
0.0048 0.0048 0.0054 0.0054 0.0038 0.0027 0.0015 0.0015 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.20123677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.92128232
PAW double counting = 5633.53888145 -5670.82720221
entropy T*S EENTRO = -0.00625715
eigenvalues EBANDS = -1053.64513930
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89.52751937 eV
energy without entropy = -89.52126222 energy(sigma->0) = -89.52543366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2665616E+03 (-0.2330091E+03)
number of electron 65.1811157 magnetization 0.8354027
augmentation part 8.4063531 magnetization -2.9331580
Broyden mixing:
rms(total) = 0.11006E+01 rms(broyden)= 0.10834E+01
rms(prec ) = 0.12396E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2314
1.7170 1.5643 1.1136 1.0355 0.8969 0.7004 0.6496 0.6115 0.3659 0.2490
0.0653 0.0653 0.0498 0.0503 0.0420 0.0420 0.0343 0.0343 0.0205 0.0205
0.0177 0.0195 0.0146 0.0121 0.0121 0.0111 0.0106 0.0106 0.0076 0.0076
0.0070 0.0055 0.0055 0.0038 0.0026 0.0026 0.0037 0.0037 0.0001 0.0000
0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5923.90556540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.16242767
PAW double counting = 5631.00494152 -5668.91564097
entropy T*S EENTRO = 0.00480315
eigenvalues EBANDS = -1319.13223956
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -356.08912130 eV
energy without entropy = -356.09392445 energy(sigma->0) = -356.09072235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.7048611E+05 (-0.6679455E+05)
number of electron 66.4281936 magnetization 0.9253543
augmentation part 6.9334198 magnetization -8.3332975
Broyden mixing:
rms(total) = 0.55608E+01 rms(broyden)= 0.55576E+01
rms(prec ) = 0.58306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2299
1.7157 1.5784 1.1134 1.0347 0.8954 0.7026 0.6082 0.6436 0.3662 0.2489
0.0736 0.0612 0.0612 0.0662 0.0662 0.0620 0.0600 0.0600 0.0371 0.0243
0.0243 0.0175 0.0162 0.0162 0.0151 0.0095 0.0095 0.0085 0.0085 0.0079
0.0068 0.0068 0.0056 0.0056 0.0054 0.0054 0.0034 0.0034 0.0015 0.0010
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5920.69817673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.67871771
PAW double counting = 5629.56504619 -5667.08660169
entropy T*S EENTRO = -0.03196713
eigenvalues EBANDS = -71809.32056904
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70842.20139840 eV
energy without entropy = -70842.16943126 energy(sigma->0) = -70842.19074269
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.7076023E+05 (-0.2841370E+03)
number of electron 65.3989296 magnetization 0.9691627
augmentation part 8.6948030 magnetization -1.0015318
Broyden mixing:
rms(total) = 0.13670E+01 rms(broyden)= 0.13551E+01
rms(prec ) = 0.15264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2285
1.7190 1.5759 1.1088 1.0532 0.8950 0.7000 0.6441 0.6121 0.3684 0.2462
0.1144 0.1144 0.0728 0.0728 0.0701 0.0701 0.0622 0.0522 0.0522 0.0236
0.0236 0.0224 0.0175 0.0163 0.0163 0.0123 0.0104 0.0104 0.0087 0.0087
0.0065 0.0065 0.0059 0.0059 0.0081 0.0056 0.0056 0.0034 0.0034 0.0014
0.0009 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5918.71743943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.49749496
PAW double counting = 5636.05224763 -5673.55552882
entropy T*S EENTRO = -0.00132306
eigenvalues EBANDS = -1052.94297099
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.97536742 eV
energy without entropy = -81.97404437 energy(sigma->0) = -81.97492640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1828
total energy-change (2. order) :-0.5700036E+03 (-0.5095413E+03)
number of electron 65.8689274 magnetization 0.9483202
augmentation part 8.7779437 magnetization -3.1567806
Broyden mixing:
rms(total) = 0.18357E+01 rms(broyden)= 0.18341E+01
rms(prec ) = 0.19104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2268
1.7300 1.5858 1.1121 1.0523 0.8922 0.7002 0.6145 0.6419 0.3683 0.2454
0.1453 0.1453 0.0679 0.0679 0.0683 0.0683 0.0494 0.0494 0.0577 0.0533
0.0533 0.0237 0.0237 0.0172 0.0170 0.0170 0.0144 0.0103 0.0103 0.0107
0.0089 0.0089 0.0094 0.0072 0.0060 0.0055 0.0055 0.0034 0.0021 0.0036
0.0026 0.0014 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5917.77462300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.79888441
PAW double counting = 5644.87464323 -5682.54199191
entropy T*S EENTRO = -0.00024729
eigenvalues EBANDS = -1622.02779066
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -651.97897293 eV
energy without entropy = -651.97872565 energy(sigma->0) = -651.97889051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1403278E+02 (-0.4617043E+03)
number of electron 66.4190271 magnetization 0.9605487
augmentation part 8.6094171 magnetization -4.6173159
Broyden mixing:
rms(total) = 0.19537E+01 rms(broyden)= 0.19525E+01
rms(prec ) = 0.20742E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1974
1.7707 1.5230 1.0787 0.7988 0.6763 0.6132 0.2151 0.2151 0.1481 0.1481
0.1079 0.1079 0.0616 0.0616 0.0527 0.0527 0.0383 0.0383 0.0208 0.0208
0.0165 0.0165 0.0148 0.0148 0.0160 0.0100 0.0100 0.0070 0.0064 0.0031
0.0031 0.0059 0.0059 0.0033 0.0033 0.0042 0.0036 0.0010 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5920.89990513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.57124572
PAW double counting = 5653.73385076 -5691.65794202
entropy T*S EENTRO = -0.02687734
eigenvalues EBANDS = -1633.42427523
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666.01175095 eV
energy without entropy = -665.98487361 energy(sigma->0) = -666.00279184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 2044
total energy-change (2. order) :-0.1092862E+04 (-0.1069521E+04)
number of electron 65.9572475 magnetization 0.9432613
augmentation part 7.9932610 magnetization -5.1379162
Broyden mixing:
rms(total) = 0.29565E+01 rms(broyden)= 0.29550E+01
rms(prec ) = 0.30332E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1963
1.7805 1.5230 1.0792 0.8003 0.6677 0.6235 0.2193 0.2193 0.1502 0.1502
0.1229 0.1229 0.0786 0.0786 0.0484 0.0556 0.0526 0.0526 0.0287 0.0254
0.0254 0.0165 0.0165 0.0169 0.0160 0.0106 0.0069 0.0069 0.0064 0.0064
0.0061 0.0061 0.0066 0.0066 0.0017 0.0042 0.0032 0.0032 0.0012 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.37821028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.45336306
PAW double counting = 5662.66466620 -5700.67105032
entropy T*S EENTRO = -0.03185547
eigenvalues EBANDS = -2723.60263101
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1758.87356553 eV
energy without entropy = -1758.84171006 energy(sigma->0) = -1758.86294704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1916
total energy-change (2. order) :-0.1040850E+04 (-0.2254208E+04)
number of electron 66.2071197 magnetization 0.9367083
augmentation part 7.6915657 magnetization -7.8153973
Broyden mixing:
rms(total) = 0.70956E+01 rms(broyden)= 0.70941E+01
rms(prec ) = 0.71379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1934
1.7808 1.5165 1.1071 0.8001 0.6685 0.6238 0.2149 0.2149 0.1507 0.1507
0.1308 0.1308 0.0812 0.0812 0.0444 0.0444 0.0487 0.0487 0.0490 0.0490
0.0199 0.0199 0.0189 0.0189 0.0150 0.0150 0.0159 0.0089 0.0089 0.0065
0.0065 0.0063 0.0063 0.0034 0.0034 0.0024 0.0018 0.0033 0.0033 0.0013
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5925.08226145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.03818352
PAW double counting = 5659.24679390 -5695.93625480
entropy T*S EENTRO = -0.02408853
eigenvalues EBANDS = -3764.65806232
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2799.72353739 eV
energy without entropy = -2799.69944886 energy(sigma->0) = -2799.71550788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5724907E+04 (-0.8214206E+04)
number of electron 66.8231792 magnetization 0.9422659
augmentation part 7.6704882 magnetization -6.2531886
Broyden mixing:
rms(total) = 0.12536E+02 rms(broyden)= 0.12504E+02
rms(prec ) = 0.12527E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1902
1.7793 1.5263 1.1051 0.8091 0.6772 0.6179 0.2092 0.2092 0.1567 0.1567
0.1262 0.1262 0.0710 0.0710 0.0792 0.0792 0.0487 0.0487 0.0483 0.0483
0.0189 0.0189 0.0156 0.0156 0.0159 0.0147 0.0147 0.0112 0.0073 0.0062
0.0062 0.0045 0.0045 0.0068 0.0053 0.0053 0.0033 0.0033 0.0032 0.0032
0.0014 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 23.83307581
Ewald energy TEWEN = 1507.37218285
-Hartree energ DENC = -5924.46440830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.60433743
PAW double counting = 5657.87185378 -5695.78302040
entropy T*S EENTRO = -0.02580369
eigenvalues EBANDS = -9489.52544181
atomic energy EATOM = 5082.48689363
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8524.63033071 eV
energy without entropy = -8524.60452702 energy(sigma->0) = -8524.62172948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 15 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------