vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.31 08:46:15
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 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 = 0.73 1.11 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (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!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.231 0.922 0.441-
2 0.144 0.470 0.741-
3 0.606 0.638 0.665-
4 0.420 0.265 0.762-
5 0.475 0.854 0.902-
6 0.671 0.809 0.803-
7 0.442 0.872 0.771-
8 0.316 0.676 0.521-
9 0.897 0.936 0.162-
10 0.262 0.447 0.412-
11 0.464 0.259 0.223-
12 0.733 0.246 0.523-
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The constrained 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.231042980 0.922074050 0.440914140
0.144447600 0.469941480 0.741044970
0.606446540 0.637977930 0.664841560
0.419627820 0.264754730 0.761995070
0.474701610 0.854480420 0.902205500
0.670877610 0.808964910 0.803179690
0.442184530 0.871773420 0.770552310
0.316015850 0.676489010 0.520848280
0.897393680 0.936028940 0.162348460
0.261519000 0.446781510 0.412402580
0.463952080 0.258671780 0.223250750
0.732595480 0.245527010 0.523320170
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 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
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
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 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 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 26
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 = 125000
max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 1 2 8 1
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 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 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 -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 = 16.00 28.09 1.00 14.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 27.0000 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 = 0.96E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 83.33 562.36
Fermi-wavevector in a.u.,A,eV,Ry = 0.491130 0.928100 3.281838 0.241208
Thomas-Fermi vector in A = 1.494349
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 : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
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 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 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
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.23104298 0.92207405 0.44091414
0.14444760 0.46994148 0.74104497
0.60644654 0.63797793 0.66484156
0.41962782 0.26475473 0.76199507
0.47470161 0.85448042 0.90220550
0.67087761 0.80896491 0.80317969
0.44218453 0.87177342 0.77055231
0.31601585 0.67648901 0.52084828
0.89739368 0.93602894 0.16234846
0.26151900 0.44678151 0.41240258
0.46395208 0.25867178 0.22325075
0.73259548 0.24552701 0.52332017
position of ions in cartesian coordinates (Angst):
2.31042980 9.22074050 4.40914140
1.44447600 4.69941480 7.41044970
6.06446540 6.37977930 6.64841560
4.19627820 2.64754730 7.61995070
4.74701610 8.54480420 9.02205500
6.70877610 8.08964910 8.03179690
4.42184530 8.71773420 7.70552310
3.16015850 6.76489010 5.20848280
8.97393680 9.36028940 1.62348460
2.61519000 4.46781510 4.12402580
4.63952080 2.58671780 2.23250750
7.32595480 2.45527010 5.23320170
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
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 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 168553. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1225. kBytes
fftplans : 17620. kBytes
grid : 58880. kBytes
one-center: 73. kBytes
wavefun : 60755. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 27.0000000 magnetization 12.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2272
Maximum index for augmentation-charges 2030 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1302978E+03 (-0.6090430E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -534.93312974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.52819221
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.00992179
eigenvalues EBANDS = -105.98249416
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.29776569 eV
energy without entropy = 130.30768748 energy(sigma->0) = 130.30107295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.1099763E+03 (-0.1022184E+03)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -534.93312974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.52819221
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = -0.02004339
eigenvalues EBANDS = -215.94868389
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 20.32145435 eV
energy without entropy = 20.34149774 energy(sigma->0) = 20.32813548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.4255987E+02 (-0.3775363E+02)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -534.93312974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.52819221
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.02013588
eigenvalues EBANDS = -258.54872849
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22.23841098 eV
energy without entropy = -22.25854686 energy(sigma->0) = -22.24512294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) :-0.2217575E+01 (-0.2211103E+01)
number of electron 27.0000000 magnetization 12.0000000
augmentation part 27.0000000 magnetization 12.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -534.93312974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.52819221
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01749846
eigenvalues EBANDS = -260.76366642
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.45598633 eV
energy without entropy = -24.47348478 energy(sigma->0) = -24.46181914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.4514185E-01 (-0.4513622E-01)
number of electron 27.0000064 magnetization 9.7356543
augmentation part 0.9870041 magnetization 2.8724299
Broyden mixing:
rms(total) = 0.21662E+01 rms(broyden)= 0.21655E+01
rms(prec ) = 0.37849E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -534.93312974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.52819221
PAW double counting = 741.62526794 -709.47216318
entropy T*S EENTRO = 0.01750266
eigenvalues EBANDS = -260.80881247
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.50112818 eV
energy without entropy = -24.51863084 energy(sigma->0) = -24.50696240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2562542E+02 (-0.2505798E+02)
number of electron 26.9999979 magnetization 9.2891931
augmentation part -1.0520010 magnetization 2.4248754
Broyden mixing:
rms(total) = 0.39174E+01 rms(broyden)= 0.39156E+01
rms(prec ) = 0.67219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3773
0.3773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -621.06780677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.00981426
PAW double counting = 907.32063749 -875.51144446
entropy T*S EENTRO = 0.01509707
eigenvalues EBANDS = -213.43486178
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.12654978 eV
energy without entropy = -50.14164685 energy(sigma->0) = -50.13158213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 998
total energy-change (2. order) : 0.3061390E+02 (-0.1153772E+02)
number of electron 27.0000090 magnetization 9.2013569
augmentation part 0.2526160 magnetization 1.4481786
Broyden mixing:
rms(total) = 0.22474E+01 rms(broyden)= 0.22460E+01
rms(prec ) = 0.40036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2915
0.3623 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.67124567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.89825528
PAW double counting = 813.47906114 -781.36927839
entropy T*S EENTRO = -0.02246938
eigenvalues EBANDS = -236.36899154
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.51265414 eV
energy without entropy = -19.49018476 energy(sigma->0) = -19.50516435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.7353511E+01 (-0.3550101E+00)
number of electron 27.0000087 magnetization 9.2402132
augmentation part 0.2098435 magnetization 0.2907534
Broyden mixing:
rms(total) = 0.20188E+01 rms(broyden)= 0.20188E+01
rms(prec ) = 0.35738E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2755
0.3636 0.2314 0.2314
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.65293632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.39276378
PAW double counting = 814.38794136 -782.33051556
entropy T*S EENTRO = -0.05425702
eigenvalues EBANDS = -227.44415342
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.15914277 eV
energy without entropy = -12.10488574 energy(sigma->0) = -12.14105709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.5679015E+00 (-0.2324823E-01)
number of electron 27.0000087 magnetization 9.3200190
augmentation part 0.2009521 magnetization 0.2979155
Broyden mixing:
rms(total) = 0.19910E+01 rms(broyden)= 0.19910E+01
rms(prec ) = 0.35471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2287
0.3617 0.2290 0.2290 0.0950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.67002084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.25644928
PAW double counting = 813.70788424 -781.64807149
entropy T*S EENTRO = -0.04473404
eigenvalues EBANDS = -226.73476287
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.59124130 eV
energy without entropy = -11.54650726 energy(sigma->0) = -11.57632995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) : 0.9724943E+00 (-0.1405025E-01)
number of electron 27.0000086 magnetization 9.4558954
augmentation part 0.1962498 magnetization 0.3997794
Broyden mixing:
rms(total) = 0.19506E+01 rms(broyden)= 0.19506E+01
rms(prec ) = 0.34787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4511
0.6234 0.6234 0.3256 0.3256 0.3573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.38663922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.08403711
PAW double counting = 811.22328383 -779.12990864
entropy T*S EENTRO = -0.01202502
eigenvalues EBANDS = -225.93950946
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.61874699 eV
energy without entropy = -10.60672197 energy(sigma->0) = -10.61473865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.1290623E+01 (-0.9591714E+00)
number of electron 27.0000076 magnetization 9.3376582
augmentation part 0.4227660 magnetization 0.5155984
Broyden mixing:
rms(total) = 0.15401E+01 rms(broyden)= 0.15396E+01
rms(prec ) = 0.24288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3498
0.4656 0.4656 0.3807 0.2969 0.2969 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.67631968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.60154996
PAW double counting = 807.31027678 -775.22746965
entropy T*S EENTRO = -0.01780246
eigenvalues EBANDS = -224.86037336
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.32812399 eV
energy without entropy = -9.31032153 energy(sigma->0) = -9.32218984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1450912E+01 (-0.6165465E-01)
number of electron 27.0000080 magnetization 9.3301454
augmentation part 0.3222158 magnetization 0.3640287
Broyden mixing:
rms(total) = 0.15106E+01 rms(broyden)= 0.15105E+01
rms(prec ) = 0.26445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3640
0.4917 0.4917 0.3473 0.3473 0.3707 0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.65537566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.52670689
PAW double counting = 812.96340175 -780.89715049
entropy T*S EENTRO = -0.06630290
eigenvalues EBANDS = -224.19233033
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.77903632 eV
energy without entropy = -10.71273342 energy(sigma->0) = -10.75693536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1149008E+00 (-0.4460767E-02)
number of electron 27.0000080 magnetization 9.3069005
augmentation part 0.2972903 magnetization 0.3089899
Broyden mixing:
rms(total) = 0.15619E+01 rms(broyden)= 0.15619E+01
rms(prec ) = 0.27472E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3513
0.4193 0.4193 0.3859 0.3859 0.3574 0.2986 0.2986 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.82543676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.52463909
PAW double counting = 813.43886438 -781.37380859
entropy T*S EENTRO = -0.06776481
eigenvalues EBANDS = -224.13244487
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.89393716 eV
energy without entropy = -10.82617235 energy(sigma->0) = -10.87134889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 978
total energy-change (2. order) :-0.4196583E+00 (-0.4491548E-01)
number of electron 27.0000084 magnetization 9.4362165
augmentation part 0.2147368 magnetization 0.6082571
Broyden mixing:
rms(total) = 0.18155E+01 rms(broyden)= 0.18154E+01
rms(prec ) = 0.32036E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
0.5546 0.5546 0.3557 0.3294 0.3294 0.3639 0.3639 0.3353 0.3353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.89303082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.52671221
PAW double counting = 815.30805545 -783.26464235
entropy T*S EENTRO = -0.04747431
eigenvalues EBANDS = -224.48523008
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.31359549 eV
energy without entropy = -11.26612118 energy(sigma->0) = -11.29777072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.3310370E+00 (-0.4747335E-01)
number of electron 27.0000081 magnetization 9.2649663
augmentation part 0.2898888 magnetization 0.2810706
Broyden mixing:
rms(total) = 0.16077E+01 rms(broyden)= 0.16076E+01
rms(prec ) = 0.28103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
0.5160 0.6703 0.6703 0.5742 0.5742 0.3947 0.3947 0.3379 0.3278 0.3278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.92250007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.33002600
PAW double counting = 811.02421492 -778.99314092
entropy T*S EENTRO = -0.06634888
eigenvalues EBANDS = -224.89682396
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.98255850 eV
energy without entropy = -10.91620962 energy(sigma->0) = -10.96044221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.1087390E+01 (-0.1012338E+00)
number of electron 27.0000083 magnetization 9.2836536
augmentation part 0.2304970 magnetization 0.8328652
Broyden mixing:
rms(total) = 0.16993E+01 rms(broyden)= 0.16990E+01
rms(prec ) = 0.30151E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4448
0.6483 0.6483 0.5171 0.5877 0.5877 0.4006 0.4006 0.3382 0.3264 0.3264
0.1114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -566.71692640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.67468344
PAW double counting = 815.26633139 -783.28460994
entropy T*S EENTRO = -0.04272039
eigenvalues EBANDS = -222.50872137
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.06994884 eV
energy without entropy = -12.02722845 energy(sigma->0) = -12.05570871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1765333E+00 (-0.1230944E-01)
number of electron 27.0000084 magnetization 9.3060119
augmentation part 0.2054735 magnetization 0.6987857
Broyden mixing:
rms(total) = 0.18036E+01 rms(broyden)= 0.18036E+01
rms(prec ) = 0.31924E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4939
0.5088 0.5088 0.6349 0.6349 0.6986 0.6986 0.3421 0.3421 0.4337 0.4337
0.3453 0.3453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -566.64005550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.74713389
PAW double counting = 815.55989632 -783.58595580
entropy T*S EENTRO = -0.03243411
eigenvalues EBANDS = -222.83708134
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.24648214 eV
energy without entropy = -12.21404803 energy(sigma->0) = -12.23567077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 962
total energy-change (2. order) :-0.8521861E-01 (-0.3066664E-02)
number of electron 27.0000084 magnetization 9.2463030
augmentation part 0.2032425 magnetization 0.5991872
Broyden mixing:
rms(total) = 0.18040E+01 rms(broyden)= 0.18040E+01
rms(prec ) = 0.31903E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.8818 0.8818 0.6514 0.5503 0.5775 0.5775 0.5284 0.5284 0.4027 0.4027
0.3622 0.3410 0.3410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -567.04866644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.64644774
PAW double counting = 816.43995235 -784.45899782
entropy T*S EENTRO = -0.03365738
eigenvalues EBANDS = -222.41879360
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.33170075 eV
energy without entropy = -12.29804336 energy(sigma->0) = -12.32048162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.3946211E+00 (-0.1560297E+00)
number of electron 27.0000047 magnetization 9.9222578
augmentation part 0.0402843 magnetization 0.2599821
Broyden mixing:
rms(total) = 0.10376E+01 rms(broyden)= 0.10365E+01
rms(prec ) = 0.15431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5416
0.9904 0.9904 0.6769 0.5458 0.5682 0.5682 0.5065 0.5065 0.4300 0.4300
0.3421 0.3421 0.3428 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -568.57280532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.26028441
PAW double counting = 819.12799133 -787.16007690
entropy T*S EENTRO = -0.22760296
eigenvalues EBANDS = -219.90688460
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.93707963 eV
energy without entropy = -11.70947667 energy(sigma->0) = -11.86121198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 886
total energy-change (2. order) :-0.2700483E+01 (-0.1430265E+01)
number of electron 27.0000017 magnetization 9.9360083
augmentation part 0.4809654 magnetization 2.9334636
Broyden mixing:
rms(total) = 0.17659E+01 rms(broyden)= 0.17617E+01
rms(prec ) = 0.27797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4991
0.9540 0.9540 0.6625 0.5504 0.5678 0.5678 0.4792 0.4792 0.3444 0.3444
0.4149 0.4149 0.3372 0.3372 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.74969433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.30876224
PAW double counting = 787.54304898 -755.37799976
entropy T*S EENTRO = -0.01099959
eigenvalues EBANDS = -232.89269422
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.63756227 eV
energy without entropy = -14.62656268 energy(sigma->0) = -14.63389574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1034
total energy-change (2. order) : 0.2064886E+00 (-0.2520548E-01)
number of electron 27.0000020 magnetization 9.9006874
augmentation part 0.4997087 magnetization 2.9115587
Broyden mixing:
rms(total) = 0.16929E+01 rms(broyden)= 0.16927E+01
rms(prec ) = 0.26810E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4674
0.9524 0.9524 0.6616 0.5509 0.5676 0.5676 0.4782 0.4782 0.3445 0.3445
0.4153 0.4153 0.3375 0.3375 0.0584 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.63922277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.44432523
PAW double counting = 787.42539462 -755.25828061
entropy T*S EENTRO = -0.02415313
eigenvalues EBANDS = -232.92115139
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.43107364 eV
energy without entropy = -14.40692051 energy(sigma->0) = -14.42302259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.1544766E+00 (-0.1049321E+00)
number of electron 27.0000032 magnetization 10.0400656
augmentation part 0.4971491 magnetization 2.5371810
Broyden mixing:
rms(total) = 0.14044E+01 rms(broyden)= 0.14038E+01
rms(prec ) = 0.21849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
0.9993 0.9993 0.6883 0.5428 0.5685 0.5685 0.4808 0.4808 0.4196 0.4196
0.3404 0.3404 0.3449 0.3449 0.2262 0.2262 0.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -557.32900695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.44835816
PAW double counting = 788.69196331 -756.53258345
entropy T*S EENTRO = -0.02401544
eigenvalues EBANDS = -232.07332707
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.27659703 eV
energy without entropy = -14.25258158 energy(sigma->0) = -14.26859188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.5753143E+00 (-0.1104263E-01)
number of electron 27.0000028 magnetization 10.0828129
augmentation part 0.4931854 magnetization 2.5625297
Broyden mixing:
rms(total) = 0.14671E+01 rms(broyden)= 0.14669E+01
rms(prec ) = 0.22684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4596
1.0147 1.0147 0.7103 0.5391 0.5676 0.5676 0.4815 0.4815 0.3444 0.3444
0.4190 0.4190 0.3401 0.3401 0.2414 0.2414 0.1122 0.0932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.44502212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.26279249
PAW double counting = 788.01804769 -755.84023384
entropy T*S EENTRO = -0.00750700
eigenvalues EBANDS = -233.38200298
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.85191134 eV
energy without entropy = -14.84440434 energy(sigma->0) = -14.84940901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1150
total energy-change (2. order) :-0.1262325E+00 (-0.1883608E-02)
number of electron 27.0000028 magnetization 10.0872558
augmentation part 0.4970569 magnetization 2.5903474
Broyden mixing:
rms(total) = 0.14680E+01 rms(broyden)= 0.14679E+01
rms(prec ) = 0.22751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4493
1.0095 1.0095 0.7128 0.5374 0.5679 0.5679 0.4814 0.4814 0.4176 0.4176
0.3395 0.3395 0.3451 0.3451 0.2225 0.2225 0.2101 0.2101 0.0991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.21680221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.26622901
PAW double counting = 788.07701916 -755.89686704
entropy T*S EENTRO = -0.00435734
eigenvalues EBANDS = -233.74537982
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.97814384 eV
energy without entropy = -14.97378649 energy(sigma->0) = -14.97669139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 938
total energy-change (2. order) : 0.2092235E-01 (-0.1371943E-03)
number of electron 27.0000028 magnetization 10.0927083
augmentation part 0.4972110 magnetization 2.5961919
Broyden mixing:
rms(total) = 0.14688E+01 rms(broyden)= 0.14688E+01
rms(prec ) = 0.22765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
1.0077 1.0077 0.7225 0.5345 0.5680 0.5680 0.4809 0.4809 0.4182 0.4182
0.3397 0.3397 0.3453 0.3453 0.2430 0.2430 0.2354 0.2354 0.1333 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.18628810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.27956302
PAW double counting = 788.02475423 -755.84386737
entropy T*S EENTRO = -0.00472253
eigenvalues EBANDS = -233.76867515
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.95722149 eV
energy without entropy = -14.95249897 energy(sigma->0) = -14.95564732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.6654735E-02 (-0.1041201E-03)
number of electron 27.0000028 magnetization 10.1027245
augmentation part 0.4976636 magnetization 2.6086263
Broyden mixing:
rms(total) = 0.14693E+01 rms(broyden)= 0.14693E+01
rms(prec ) = 0.22775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4443
1.0027 1.0027 0.7273 0.5352 0.5674 0.5674 0.4826 0.4826 0.3156 0.3156
0.4210 0.4210 0.3408 0.3408 0.3467 0.3467 0.2955 0.2955 0.2255 0.1946
0.1034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.16363084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.28295329
PAW double counting = 787.95665688 -755.77538640
entropy T*S EENTRO = -0.00441917
eigenvalues EBANDS = -233.78875493
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.95056676 eV
energy without entropy = -14.94614759 energy(sigma->0) = -14.94909370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2639224E-01 (-0.3943879E-03)
number of electron 27.0000029 magnetization 10.0558495
augmentation part 0.5018513 magnetization 2.6002382
Broyden mixing:
rms(total) = 0.14661E+01 rms(broyden)= 0.14661E+01
rms(prec ) = 0.22784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
1.0027 1.0027 0.7273 0.5352 0.5674 0.5674 0.4826 0.4826 0.3154 0.3154
0.4210 0.4210 0.3408 0.3408 0.3467 0.3467 0.2956 0.2956 0.2257 0.1938
0.1034 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.10553419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.28221501
PAW double counting = 787.88175895 -755.70067147
entropy T*S EENTRO = -0.00484920
eigenvalues EBANDS = -233.81910804
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.92417452 eV
energy without entropy = -14.91932532 energy(sigma->0) = -14.92255812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2318179E+00 (-0.4099975E-02)
number of electron 27.0000032 magnetization 10.0508603
augmentation part 0.5282138 magnetization 2.8324847
Broyden mixing:
rms(total) = 0.13914E+01 rms(broyden)= 0.13913E+01
rms(prec ) = 0.22191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
1.0378 1.0378 0.7446 0.5308 0.5755 0.5755 0.4245 0.4245 0.3311 0.5032
0.5032 0.4076 0.4076 0.4340 0.4340 0.3421 0.3421 0.3496 0.3496 0.3468
0.3468 0.2808 0.1030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.38537599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.33388456
PAW double counting = 788.62229138 -756.45098154
entropy T*S EENTRO = -0.02773482
eigenvalues EBANDS = -233.32645458
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.69235657 eV
energy without entropy = -14.66462176 energy(sigma->0) = -14.68311163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.3732782E+00 (-0.5327314E-02)
number of electron 27.0000040 magnetization 9.9938013
augmentation part 0.5598316 magnetization 2.9153056
Broyden mixing:
rms(total) = 0.12608E+01 rms(broyden)= 0.12606E+01
rms(prec ) = 0.20791E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4810
1.0459 1.0459 0.7430 0.5223 0.5113 0.5113 0.5776 0.5776 0.3707 0.4514
0.4514 0.5163 0.5163 0.4391 0.4391 0.3405 0.3405 0.3996 0.3996 0.3427
0.3427 0.2787 0.2787 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -556.83442112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.49529068
PAW double counting = 789.54892590 -757.39369181
entropy T*S EENTRO = -0.04577272
eigenvalues EBANDS = -232.63142376
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.31907842 eV
energy without entropy = -14.27330570 energy(sigma->0) = -14.30382085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) : 0.1296399E+00 (-0.3629515E-02)
number of electron 27.0000036 magnetization 9.9340415
augmentation part 0.5397287 magnetization 2.7840727
Broyden mixing:
rms(total) = 0.13106E+01 rms(broyden)= 0.13104E+01
rms(prec ) = 0.21300E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4838
1.0558 1.0558 0.7536 0.5269 0.5418 0.5418 0.5839 0.5839 0.4677 0.4677
0.5273 0.5273 0.4441 0.4441 0.4289 0.4289 0.3409 0.3409 0.3342 0.3342
0.3205 0.3205 0.3500 0.2721 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -557.24615021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.52280770
PAW double counting = 789.77177437 -757.62331979
entropy T*S EENTRO = -0.04158598
eigenvalues EBANDS = -232.11497904
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.18943854 eV
energy without entropy = -14.14785255 energy(sigma->0) = -14.17557654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) : 0.1449599E+00 (-0.2299532E-01)
number of electron 27.0000044 magnetization 9.9357168
augmentation part 0.5288245 magnetization 2.3753489
Broyden mixing:
rms(total) = 0.11869E+01 rms(broyden)= 0.11863E+01
rms(prec ) = 0.19033E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4740
1.0707 1.0707 0.7572 0.5257 0.5564 0.5564 0.5843 0.5843 0.4737 0.4737
0.5292 0.5292 0.4348 0.4348 0.4316 0.4316 0.3408 0.3408 0.3381 0.3381
0.3049 0.3049 0.3550 0.2917 0.1029 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -557.72855444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.50659216
PAW double counting = 789.74808577 -757.60170906
entropy T*S EENTRO = -0.06776984
eigenvalues EBANDS = -231.44313764
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.04447864 eV
energy without entropy = -13.97670881 energy(sigma->0) = -14.02188870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 946
total energy-change (2. order) :-0.7545234E-01 (-0.6632167E-03)
number of electron 27.0000043 magnetization 9.5507074
augmentation part 0.5266480 magnetization 1.9942797
Broyden mixing:
rms(total) = 0.11940E+01 rms(broyden)= 0.11939E+01
rms(prec ) = 0.19128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
1.0929 1.0929 0.8387 0.6189 0.6189 0.5403 0.5956 0.5956 0.4900 0.4900
0.5606 0.5606 0.3881 0.4449 0.4449 0.4277 0.4277 0.3412 0.3412 0.3243
0.3480 0.3480 0.3124 0.3124 0.2521 0.2091 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -557.72777975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.46481983
PAW double counting = 789.75417729 -757.60768859
entropy T*S EENTRO = -0.06446193
eigenvalues EBANDS = -231.48101223
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.11993098 eV
energy without entropy = -14.05546905 energy(sigma->0) = -14.09844367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.5749307E+00 (-0.3044582E+00)
number of electron 27.0000044 magnetization 9.8499874
augmentation part 0.4235381 magnetization 0.8291145
Broyden mixing:
rms(total) = 0.10334E+01 rms(broyden)= 0.10325E+01
rms(prec ) = 0.15367E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5019
1.2810 1.2810 0.9268 0.6480 0.6480 0.6008 0.6008 0.5376 0.5069 0.5069
0.5440 0.5440 0.3904 0.3258 0.4553 0.4553 0.4317 0.4317 0.3412 0.3412
0.3463 0.3463 0.3228 0.3228 0.2829 0.2829 0.2486 0.1029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.71155705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.10681745
PAW double counting = 795.69956761 -763.56283047
entropy T*S EENTRO = -0.03955595
eigenvalues EBANDS = -228.72931771
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.69486171 eV
energy without entropy = -14.65530576 energy(sigma->0) = -14.68167639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.8966974E+00 (-0.1880297E+00)
number of electron 27.0000037 magnetization 9.8479514
augmentation part 0.3299587 magnetization 1.1076371
Broyden mixing:
rms(total) = 0.10149E+01 rms(broyden)= 0.10144E+01
rms(prec ) = 0.12713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4850
1.2813 1.2813 0.9257 0.6479 0.6479 0.6008 0.6008 0.5377 0.5069 0.5069
0.3906 0.5439 0.5439 0.3259 0.4555 0.4555 0.4320 0.4320 0.3412 0.3412
0.3244 0.3244 0.3464 0.3464 0.2826 0.2826 0.2482 0.1029 0.0078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.22316383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.00090728
PAW double counting = 800.02290607 -767.80689290
entropy T*S EENTRO = -0.07587790
eigenvalues EBANDS = -229.05145226
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.59155912 eV
energy without entropy = -15.51568122 energy(sigma->0) = -15.56626649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.5550778E-01 (-0.6846325E-02)
number of electron 27.0000039 magnetization 9.9205127
augmentation part 0.3314237 magnetization 1.1399815
Broyden mixing:
rms(total) = 0.99806E+00 rms(broyden)= 0.99794E+00
rms(prec ) = 0.12347E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4695
1.2814 1.2814 0.9257 0.6479 0.6479 0.6008 0.6008 0.5377 0.5069 0.5069
0.5439 0.5439 0.3906 0.3259 0.4556 0.4556 0.4320 0.4320 0.3412 0.3412
0.3242 0.3242 0.3464 0.3464 0.2827 0.2827 0.2481 0.1029 0.0175 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.34518699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.06370544
PAW double counting = 800.49699523 -768.28239381
entropy T*S EENTRO = -0.07376793
eigenvalues EBANDS = -228.93741769
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.53605133 eV
energy without entropy = -15.46228341 energy(sigma->0) = -15.51146203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1006
total energy-change (2. order) :-0.6928645E-01 (-0.1669753E-01)
number of electron 27.0000033 magnetization 9.9691226
augmentation part 0.3260835 magnetization 1.4992327
Broyden mixing:
rms(total) = 0.10918E+01 rms(broyden)= 0.10913E+01
rms(prec ) = 0.14188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4726
1.2921 1.2921 0.9188 0.6489 0.6489 0.6013 0.6013 0.5385 0.5092 0.5092
0.5433 0.5433 0.3904 0.3292 0.4600 0.4600 0.4274 0.4274 0.3412 0.3412
0.3244 0.3244 0.3451 0.3451 0.2914 0.2914 0.2430 0.2458 0.1029 0.1575
0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.93379465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.02765854
PAW double counting = 800.10241719 -767.88357437
entropy T*S EENTRO = -0.05653198
eigenvalues EBANDS = -229.40352693
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.60533778 eV
energy without entropy = -15.54880580 energy(sigma->0) = -15.58649379
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1689121E+00 (-0.1266166E-01)
number of electron 27.0000038 magnetization 10.0863072
augmentation part 0.3640699 magnetization 1.3880244
Broyden mixing:
rms(total) = 0.10565E+01 rms(broyden)= 0.10564E+01
rms(prec ) = 0.13692E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4796
1.3473 1.3473 0.9133 0.6503 0.6503 0.6019 0.6019 0.5426 0.5122 0.5122
0.5416 0.5416 0.4639 0.4639 0.4118 0.4118 0.3412 0.3412 0.3499 0.3499
0.3453 0.3453 0.3319 0.3319 0.2803 0.2803 0.4017 0.3446 0.2639 0.2639
0.1029 0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.59409652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.87813005
PAW double counting = 799.09162108 -766.88604433
entropy T*S EENTRO = -0.06592054
eigenvalues EBANDS = -229.73995407
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.77424990 eV
energy without entropy = -15.70832936 energy(sigma->0) = -15.75227639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 930
total energy-change (2. order) : 0.1671149E-01 (-0.3197182E-02)
number of electron 27.0000035 magnetization 9.9951133
augmentation part 0.3509951 magnetization 1.2449366
Broyden mixing:
rms(total) = 0.11333E+01 rms(broyden)= 0.11331E+01
rms(prec ) = 0.14388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4897
1.3677 1.3677 0.8976 0.6474 0.6474 0.5320 0.6039 0.6039 0.4369 0.4369
0.5193 0.5193 0.3774 0.5385 0.5385 0.4598 0.4598 0.4387 0.4387 0.3415
0.3415 0.3877 0.3877 0.3932 0.3932 0.3490 0.3490 0.2793 0.2793 0.3129
0.2694 0.1029 0.1432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.52606020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.93661999
PAW double counting = 799.99344683 -767.77510467
entropy T*S EENTRO = -0.06237927
eigenvalues EBANDS = -229.86607549
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.75753841 eV
energy without entropy = -15.69515914 energy(sigma->0) = -15.73674532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1494200E+00 (-0.8211197E-02)
number of electron 27.0000033 magnetization 10.1812317
augmentation part 0.3228372 magnetization 1.2807781
Broyden mixing:
rms(total) = 0.11693E+01 rms(broyden)= 0.11692E+01
rms(prec ) = 0.14559E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5003
1.3738 1.3738 0.9439 0.6519 0.6519 0.6012 0.6006 0.6006 0.5007 0.5026
0.5026 0.5160 0.5160 0.5412 0.5412 0.3732 0.4782 0.4782 0.4688 0.4688
0.3414 0.3414 0.3716 0.3716 0.4090 0.4090 0.3503 0.3503 0.2793 0.2793
0.2879 0.2879 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.34639606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.76094492
PAW double counting = 798.49645548 -766.28785341
entropy T*S EENTRO = -0.05496410
eigenvalues EBANDS = -230.01715962
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.90695837 eV
energy without entropy = -15.85199428 energy(sigma->0) = -15.88863701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.3259482E-01 (-0.1580445E-01)
number of electron 27.0000035 magnetization 10.0665200
augmentation part 0.3625141 magnetization 1.1202481
Broyden mixing:
rms(total) = 0.12155E+01 rms(broyden)= 0.12154E+01
rms(prec ) = 0.15845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5056
1.3554 1.3554 0.8454 0.6484 0.6484 0.5848 0.5848 0.5279 0.5969 0.5969
0.5592 0.5592 0.5215 0.5215 0.5673 0.5673 0.4882 0.4882 0.4690 0.4690
0.3414 0.3414 0.3666 0.3666 0.4303 0.4303 0.3523 0.3523 0.2795 0.2795
0.3776 0.2972 0.2798 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.21195132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.85066113
PAW double counting = 799.61817290 -767.39974964
entropy T*S EENTRO = -0.03369594
eigenvalues EBANDS = -230.30500475
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.93955320 eV
energy without entropy = -15.90585726 energy(sigma->0) = -15.92832122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.2762999E+00 (-0.9135645E-01)
number of electron 27.0000026 magnetization 10.1236579
augmentation part 0.2461151 magnetization 1.0227504
Broyden mixing:
rms(total) = 0.13360E+01 rms(broyden)= 0.13355E+01
rms(prec ) = 0.15938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
1.4448 1.4448 0.8876 0.8876 0.6492 0.6492 0.6299 0.6833 0.6833 0.6139
0.6139 0.5172 0.5329 0.5329 0.5577 0.5577 0.3769 0.5351 0.5351 0.4972
0.4972 0.4636 0.4636 0.3414 0.3414 0.3682 0.3682 0.3820 0.3535 0.3535
0.2797 0.2797 0.2943 0.2819 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.83497954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.00836097
PAW double counting = 798.39406626 -766.15916890
entropy T*S EENTRO = -0.02812632
eigenvalues EBANDS = -229.58542016
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.66325327 eV
energy without entropy = -15.63512695 energy(sigma->0) = -15.65387783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4802586E+00 (-0.2149769E+00)
number of electron 27.0000014 magnetization 10.0979076
augmentation part 0.0703069 magnetization 1.2203969
Broyden mixing:
rms(total) = 0.15325E+01 rms(broyden)= 0.15291E+01
rms(prec ) = 0.21059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
1.4686 1.4686 0.8886 0.8886 0.6506 0.6506 0.6228 0.6548 0.6548 0.6121
0.6121 0.5163 0.5315 0.5315 0.3767 0.5529 0.5529 0.2943 0.2819 0.5361
0.5361 0.3414 0.3414 0.4673 0.4673 0.4626 0.4626 0.3692 0.3692 0.3710
0.3537 0.3537 0.2797 0.2797 0.1029 0.1447 0.2121
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.82123812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.03123284
PAW double counting = 790.85976171 -758.60325274
entropy T*S EENTRO = 0.02590442
eigenvalues EBANDS = -230.17793442
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.14351190 eV
energy without entropy = -16.16941632 energy(sigma->0) = -16.15214671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.2006743E-03 (-0.1001498E-01)
number of electron 27.0000014 magnetization 9.9925875
augmentation part 0.0408005 magnetization 0.9595911
Broyden mixing:
rms(total) = 0.14683E+01 rms(broyden)= 0.14680E+01
rms(prec ) = 0.20159E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
1.4629 1.4629 0.8372 0.8372 0.6092 0.6575 0.6575 0.5154 0.5771 0.5771
0.6069 0.6069 0.5626 0.5626 0.5160 0.5160 0.3767 0.4791 0.4791 0.5274
0.5274 0.5037 0.5037 0.4620 0.4620 0.3414 0.3414 0.3674 0.3674 0.3867
0.3534 0.3534 0.2797 0.2797 0.2939 0.2822 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.87371505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.09408951
PAW double counting = 790.45682427 -758.20091259
entropy T*S EENTRO = 0.01404332
eigenvalues EBANDS = -230.17565510
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.14331123 eV
energy without entropy = -16.15735455 energy(sigma->0) = -16.14799233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.4166336E+00 (-0.3413358E-01)
number of electron 27.0000018 magnetization 9.9603558
augmentation part 0.0323966 magnetization 0.5404637
Broyden mixing:
rms(total) = 0.12749E+01 rms(broyden)= 0.12743E+01
rms(prec ) = 0.16784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5206
1.4643 1.4643 0.8049 0.8049 0.6627 0.6627 0.5917 0.5135 0.5464 0.5464
0.6089 0.6089 0.5967 0.5967 0.5355 0.5355 0.5600 0.5600 0.3765 0.5387
0.5387 0.4794 0.4794 0.4640 0.4640 0.3414 0.3414 0.3675 0.3675 0.3955
0.3955 0.3535 0.3535 0.2796 0.2796 0.2938 0.2823 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.32625127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.27301950
PAW double counting = 794.24930893 -762.00148879
entropy T*S EENTRO = -0.02737229
eigenvalues EBANDS = -229.43590812
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.72667764 eV
energy without entropy = -15.69930535 energy(sigma->0) = -15.71755354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.4142672E+00 (-0.4249141E-01)
number of electron 27.0000026 magnetization 10.0023853
augmentation part 0.1071998 magnetization 0.6246272
Broyden mixing:
rms(total) = 0.11007E+01 rms(broyden)= 0.10998E+01
rms(prec ) = 0.13315E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5332
1.4890 1.4890 0.8322 0.8322 0.6488 0.6488 0.6038 0.6038 0.6553 0.6553
0.6138 0.6138 0.5676 0.5072 0.5342 0.5342 0.5563 0.5563 0.5959 0.5959
0.3761 0.4993 0.4993 0.5043 0.5043 0.4578 0.4578 0.3414 0.3414 0.3667
0.3667 0.3906 0.3533 0.3533 0.2796 0.2796 0.2937 0.2824 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.26345441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.48517290
PAW double counting = 794.73758298 -762.48371993
entropy T*S EENTRO = -0.03047252
eigenvalues EBANDS = -229.29953390
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.31241047 eV
energy without entropy = -15.28193795 energy(sigma->0) = -15.30225296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.1708245E+00 (-0.2419085E-01)
number of electron 27.0000021 magnetization 10.0021061
augmentation part 0.0209488 magnetization -0.0426196
Broyden mixing:
rms(total) = 0.12528E+01 rms(broyden)= 0.12525E+01
rms(prec ) = 0.15947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5262
1.4535 1.4535 0.8361 0.8361 0.6575 0.6575 0.6180 0.6525 0.6525 0.6165
0.6165 0.5686 0.5686 0.5177 0.5354 0.5354 0.5611 0.5611 0.5783 0.5783
0.4833 0.4833 0.4982 0.4982 0.4573 0.4573 0.3414 0.3414 0.3669 0.3669
0.3910 0.3533 0.3533 0.2796 0.2796 0.3806 0.3645 0.2935 0.2825 0.1029
0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.69305836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.46762649
PAW double counting = 795.17312986 -762.92852468
entropy T*S EENTRO = -0.01432422
eigenvalues EBANDS = -229.03009849
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.48323498 eV
energy without entropy = -15.46891076 energy(sigma->0) = -15.47846024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 946
total energy-change (2. order) : 0.1150023E+00 (-0.3335454E-02)
number of electron 27.0000020 magnetization 10.0132409
augmentation part 0.0246892 magnetization 0.2462883
Broyden mixing:
rms(total) = 0.12548E+01 rms(broyden)= 0.12547E+01
rms(prec ) = 0.16165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.4570 1.4570 0.8412 0.8412 0.6173 0.6544 0.6544 0.6651 0.6651 0.6157
0.6157 0.5719 0.5719 0.5188 0.5349 0.5349 0.5593 0.5593 0.5878 0.5878
0.4062 0.3747 0.4910 0.4910 0.5045 0.5045 0.4580 0.4580 0.3414 0.3414
0.3668 0.3668 0.3905 0.3533 0.3533 0.2796 0.2796 0.2935 0.2824 0.1029
0.1447 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.54960179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.52872456
PAW double counting = 794.52678776 -762.28061658
entropy T*S EENTRO = -0.02069718
eigenvalues EBANDS = -229.11484383
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.36823264 eV
energy without entropy = -15.34753546 energy(sigma->0) = -15.36133358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.6676379E-01 (-0.6453563E-03)
number of electron 27.0000019 magnetization 10.0018764
augmentation part 0.0209451 magnetization 0.2071598
Broyden mixing:
rms(total) = 0.12601E+01 rms(broyden)= 0.12600E+01
rms(prec ) = 0.16268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5316
1.4557 1.4557 0.8219 0.8219 0.7188 0.7188 0.6684 0.6684 0.6260 0.6201
0.6201 0.6110 0.6110 0.5132 0.4803 0.4803 0.5360 0.5360 0.5631 0.5631
0.6035 0.6035 0.3762 0.5070 0.5070 0.5112 0.5112 0.4597 0.4597 0.3414
0.3414 0.3669 0.3669 0.3886 0.3535 0.3535 0.2796 0.2796 0.3330 0.2936
0.2824 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.54658614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.48978795
PAW double counting = 794.31722273 -762.07025126
entropy T*S EENTRO = -0.01782510
eigenvalues EBANDS = -229.14935903
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.43499643 eV
energy without entropy = -15.41717134 energy(sigma->0) = -15.42905473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) : 0.4993400E-01 (-0.4044666E-03)
number of electron 27.0000019 magnetization 9.9830034
augmentation part 0.0211979 magnetization 0.2113851
Broyden mixing:
rms(total) = 0.12627E+01 rms(broyden)= 0.12627E+01
rms(prec ) = 0.16325E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5345
1.4627 1.4627 0.8095 0.8095 0.7486 0.7486 0.6236 0.6771 0.6771 0.6351
0.6351 0.5865 0.5865 0.6114 0.6114 0.5101 0.5356 0.5356 0.3760 0.5631
0.5631 0.6077 0.6077 0.5039 0.5039 0.5082 0.5082 0.3414 0.3414 0.4565
0.4565 0.3669 0.3669 0.3915 0.3533 0.3533 0.3497 0.3497 0.2796 0.2796
0.2936 0.2824 0.1029 0.1447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.59135414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.51832065
PAW double counting = 794.43543959 -762.18785999
entropy T*S EENTRO = -0.01880505
eigenvalues EBANDS = -229.08281791
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.38506243 eV
energy without entropy = -15.36625738 energy(sigma->0) = -15.37879408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 894
total energy-change (2. order) :-0.8251538E-01 (-0.8546792E-02)
number of electron 27.0000020 magnetization 9.4868363
augmentation part 0.0167073 magnetization -0.4395197
Broyden mixing:
rms(total) = 0.12474E+01 rms(broyden)= 0.12474E+01
rms(prec ) = 0.16073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.3155 0.9826 0.9267 0.9267 0.8484 0.8484 0.8562 0.8562 0.6904 0.8173
0.8173 0.8442 0.8442 0.4948 0.4948 0.6618 0.6618 0.6191 0.6191 0.3843
0.3029 0.3029 0.3517 0.3517 0.2428 0.1402 0.1178 0.5853 0.5853 0.5845
0.3978 0.3978 0.5276 0.4376 0.4376 0.1134 0.1134 0.0975 0.2375 0.2375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.93831671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.51733335
PAW double counting = 793.57068677 -761.33100234
entropy T*S EENTRO = -0.00753452
eigenvalues EBANDS = -228.82075878
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.46757781 eV
energy without entropy = -15.46004330 energy(sigma->0) = -15.46506631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 938
total energy-change (2. order) : 0.6275661E+01 (-0.1953851E+01)
number of electron 27.0000004 magnetization 9.3384368
augmentation part -0.2483675 magnetization -0.9351030
Broyden mixing:
rms(total) = 0.18374E+01 rms(broyden)= 0.18356E+01
rms(prec ) = 0.28333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5461
1.3309 0.9491 0.9558 0.9558 0.8352 0.8352 0.8544 0.8544 0.6802 0.7569
0.7569 0.4895 0.4895 0.8279 0.7256 0.7256 0.7030 0.7030 0.6538 0.6538
0.3869 0.3758 0.3758 0.3020 0.3020 0.2420 0.1474 0.1068 0.4098 0.4098
0.5316 0.5316 0.5030 0.5030 0.0508 0.2289 0.2289 0.2006 0.2006 0.1891
0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -568.56354862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.09541308
PAW double counting = 801.56374860 -769.29783975
entropy T*S EENTRO = -0.08812983
eigenvalues EBANDS = -220.44357430
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.19191641 eV
energy without entropy = -9.10378657 energy(sigma->0) = -9.16253980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2340848E+01 (-0.4846232E+00)
number of electron 26.9999993 magnetization 9.3083262
augmentation part -0.3463720 magnetization -0.5653878
Broyden mixing:
rms(total) = 0.21033E+01 rms(broyden)= 0.21027E+01
rms(prec ) = 0.33697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5386
1.2717 0.9449 0.9515 0.9515 0.8661 0.8661 0.8481 0.8481 0.6873 0.7673
0.7673 0.4792 0.4792 0.7988 0.7988 0.8280 0.6640 0.6640 0.3865 0.3170
0.3170 0.3781 0.3781 0.6368 0.6368 0.4433 0.4433 0.4964 0.4964 0.5142
0.5142 0.2435 0.4558 0.1461 0.1152 0.0320 0.0413 0.2113 0.2113 0.2190
0.2190 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -569.14201093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.48605252
PAW double counting = 795.49218901 -763.22982774
entropy T*S EENTRO = -0.02991087
eigenvalues EBANDS = -218.96957514
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.85106873 eV
energy without entropy = -6.82115786 energy(sigma->0) = -6.84109844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9011144E+00 (-0.1385877E+00)
number of electron 26.9999997 magnetization 9.3106160
augmentation part -0.3215080 magnetization -0.6160218
Broyden mixing:
rms(total) = 0.20528E+01 rms(broyden)= 0.20528E+01
rms(prec ) = 0.32615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5298
1.2574 0.9448 0.9544 0.9544 0.8692 0.8692 0.8527 0.8527 0.6918 0.7586
0.7586 0.8095 0.8095 0.8373 0.4673 0.4673 0.6648 0.6648 0.3865 0.3201
0.3201 0.6365 0.6365 0.3831 0.3831 0.2405 0.4332 0.4332 0.5198 0.5198
0.4861 0.4861 0.4535 0.1616 0.2997 0.2997 0.1114 0.0501 0.1282 0.1282
0.0627 0.2093 0.2093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -569.83974916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.17936300
PAW double counting = 794.39870420 -762.14857783
entropy T*S EENTRO = -0.04264157
eigenvalues EBANDS = -218.84129620
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.75218316 eV
energy without entropy = -7.70954158 energy(sigma->0) = -7.73796930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.4993921E-01 (-0.4922747E-02)
number of electron 26.9999997 magnetization 9.2875574
augmentation part -0.3257494 magnetization -0.6755957
Broyden mixing:
rms(total) = 0.20651E+01 rms(broyden)= 0.20651E+01
rms(prec ) = 0.32797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.2853 0.9470 0.9411 0.9411 0.8660 0.8660 0.8539 0.8539 0.6748 0.7475
0.7475 0.8127 0.8127 0.8335 0.4810 0.4810 0.6951 0.6951 0.6329 0.6329
0.3775 0.3775 0.3808 0.3808 0.2663 0.2663 0.4549 0.4549 0.5319 0.5319
0.4693 0.4693 0.4553 0.1585 0.1585 0.3124 0.3124 0.1085 0.1085 0.0172
0.0956 0.0956 0.2145 0.2145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -569.89423577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.25192612
PAW double counting = 793.85187119 -761.60138026
entropy T*S EENTRO = -0.04199138
eigenvalues EBANDS = -218.81044825
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.70224394 eV
energy without entropy = -7.66025256 energy(sigma->0) = -7.68824682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1030
total energy-change (2. order) :-0.9820282E-01 (-0.3497684E-02)
number of electron 26.9999998 magnetization 9.3412840
augmentation part -0.3117213 magnetization -0.5488284
Broyden mixing:
rms(total) = 0.20221E+01 rms(broyden)= 0.20221E+01
rms(prec ) = 0.32099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5007
1.3220 1.3220 0.8151 0.8151 0.8186 0.8186 0.7193 0.8550 0.8550 0.4376
0.4376 0.4400 0.7127 0.7127 0.5358 0.5358 0.3052 0.2354 0.2354 0.1807
0.1807 0.1379 0.1379 0.3331 0.3331 0.2997 0.2997 0.5458 0.5458 0.6193
0.5189 0.5189 0.5428 0.4498 0.4498 0.4058 0.1292 0.1292 0.1546 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -569.78590032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.09961134
PAW double counting = 792.79886599 -760.54898842
entropy T*S EENTRO = -0.04511591
eigenvalues EBANDS = -218.86093386
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7.80044676 eV
energy without entropy = -7.75533085 energy(sigma->0) = -7.78540813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.8750403E+01 (-0.2383883E+01)
number of electron 27.0000015 magnetization 10.0469988
augmentation part -0.0455690 magnetization -0.4624779
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11787E+01
rms(prec ) = 0.17460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5117
1.3279 1.3279 0.8122 0.7888 0.7888 0.8816 0.8816 0.7746 0.7746 0.7470
0.7470 0.4466 0.4466 0.6874 0.6874 0.5430 0.5430 0.6199 0.6199 0.3194
0.2974 0.2974 0.1926 0.1926 0.1731 0.1731 0.1478 0.3520 0.3520 0.3324
0.3324 0.5729 0.5290 0.4439 0.4439 0.4510 0.3682 0.1123 0.1123 0.1508
0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.76385330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.03207860
PAW double counting = 780.78432912 -748.60376426
entropy T*S EENTRO = -0.01313416
eigenvalues EBANDS = -225.52852057
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.55085016 eV
energy without entropy = -16.53771600 energy(sigma->0) = -16.54647211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1010
total energy-change (2. order) :-0.5678662E+00 (-0.2991199E+00)
number of electron 27.0000027 magnetization 10.0919992
augmentation part 0.0242864 magnetization -1.0581747
Broyden mixing:
rms(total) = 0.93730E+00 rms(broyden)= 0.93634E+00
rms(prec ) = 0.13801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
1.3672 1.2361 1.2361 0.8389 0.8389 0.8398 0.8398 0.8583 0.8583 0.7383
0.7451 0.7451 0.4447 0.4447 0.5318 0.5318 0.6052 0.6052 0.3137 0.3137
0.3068 0.1896 0.1896 0.1696 0.1696 0.1491 0.3223 0.3223 0.3552 0.3552
0.6038 0.6038 0.6157 0.4383 0.4383 0.4677 0.4677 0.3702 0.1166 0.1166
0.1363 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.01873245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.38775865
PAW double counting = 784.09767220 -751.93118769
entropy T*S EENTRO = -0.03397754
eigenvalues EBANDS = -229.16226397
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.11871638 eV
energy without entropy = -17.08473884 energy(sigma->0) = -17.10739053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1944955E+01 (-0.9839156E+00)
number of electron 27.0000038 magnetization 9.9024083
augmentation part 0.2126082 magnetization -0.7759962
Broyden mixing:
rms(total) = 0.90580E+00 rms(broyden)= 0.90325E+00
rms(prec ) = 0.11638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5209
1.3364 1.2694 1.2694 0.8321 0.8321 0.7753 0.8325 0.8325 0.8620 0.8620
0.7477 0.7477 0.4431 0.4431 0.5948 0.5948 0.3458 0.3458 0.6344 0.5550
0.5550 0.5210 0.5210 0.5228 0.5228 0.3369 0.3369 0.4318 0.4318 0.3123
0.3123 0.2680 0.1687 0.1687 0.1874 0.1874 0.1418 0.3878 0.3738 0.1238
0.1238 0.1248 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -558.11149583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.37217606
PAW double counting = 784.23149171 -752.03866972
entropy T*S EENTRO = -0.06150020
eigenvalues EBANDS = -231.10777799
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.17376155 eV
energy without entropy = -15.11226135 energy(sigma->0) = -15.15326149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.8809097E+00 (-0.2624723E+00)
number of electron 27.0000021 magnetization 9.9908058
augmentation part -0.0077676 magnetization -1.0285780
Broyden mixing:
rms(total) = 0.11387E+01 rms(broyden)= 0.11367E+01
rms(prec ) = 0.16041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5197
1.3303 1.3303 1.2148 0.9010 0.9010 0.8796 0.8796 0.8405 0.8405 0.6707
0.7444 0.7444 0.4454 0.4454 0.6109 0.6109 0.3375 0.3375 0.3246 0.6436
0.5552 0.5552 0.5624 0.5624 0.3377 0.3377 0.5250 0.5250 0.4441 0.4441
0.3233 0.3233 0.1869 0.1869 0.2210 0.1596 0.1596 0.1056 0.3721 0.3721
0.1451 0.1451 0.1815 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -558.99986554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.05266650
PAW double counting = 786.09720433 -753.88139380
entropy T*S EENTRO = 0.00262090
eigenvalues EBANDS = -230.10609862
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14.29285181 eV
energy without entropy = -14.29547271 energy(sigma->0) = -14.29372545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 934
total energy-change (2. order) :-0.1063210E+01 (-0.5240188E-01)
number of electron 27.0000023 magnetization 10.0557852
augmentation part 0.0150146 magnetization -1.1404237
Broyden mixing:
rms(total) = 0.10461E+01 rms(broyden)= 0.10461E+01
rms(prec ) = 0.14698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4815
0.8475 0.7578 0.7578 1.0992 0.5759 0.5759 0.4447 0.4447 0.4029 0.9373
0.7625 0.7625 0.8265 0.7990 0.7990 0.3413 0.3413 0.3748 0.3748 0.2351
0.1619 0.1619 0.6767 0.6034 0.6034 0.5517 0.5517 0.0757 0.0757 0.0531
0.1302 0.1302 0.5440 0.2557 0.2557 0.4329 0.4329 0.4387 0.3319 0.3319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -559.29803939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.47447815
PAW double counting = 785.74344053 -753.54056496
entropy T*S EENTRO = -0.03308883
eigenvalues EBANDS = -230.24430202
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15.35606210 eV
energy without entropy = -15.32297327 energy(sigma->0) = -15.34503249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 844
total energy-change (2. order) :-0.1283014E+01 (-0.1141467E+01)
number of electron 27.0000019 magnetization 10.5159540
augmentation part -0.0414006 magnetization -0.0147922
Broyden mixing:
rms(total) = 0.10763E+01 rms(broyden)= 0.10761E+01
rms(prec ) = 0.16195E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4858
0.8818 1.1284 0.7446 0.7446 0.9633 0.9633 0.5894 0.5894 0.4683 0.4683
0.7692 0.7692 0.7877 0.7877 0.4026 0.3564 0.3564 0.4510 0.4510 0.6799
0.5477 0.5477 0.5747 0.5747 0.2362 0.1378 0.1378 0.1388 0.1388 0.5507
0.4888 0.4392 0.4392 0.2420 0.2420 0.1038 0.1038 0.0607 0.2837 0.2837
0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -561.65541794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96869707
PAW double counting = 778.16838999 -745.98044034
entropy T*S EENTRO = 0.01317734
eigenvalues EBANDS = -229.69549689
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.63907635 eV
energy without entropy = -16.65225370 energy(sigma->0) = -16.64346880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 878
total energy-change (2. order) :-0.5440498E+00 (-0.9124060E-01)
number of electron 27.0000019 magnetization 10.7037589
augmentation part -0.0416574 magnetization 0.2412145
Broyden mixing:
rms(total) = 0.10771E+01 rms(broyden)= 0.10770E+01
rms(prec ) = 0.16221E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4856
0.7928 0.7928 1.1194 0.5852 0.5759 0.5759 0.6213 0.6213 0.9713 0.9713
0.4045 0.8360 0.8360 0.7422 0.7422 0.3776 0.3776 0.3375 0.3375 0.2295
0.1888 0.1888 0.5591 0.5591 0.0908 0.6765 0.3186 0.3186 0.0127 0.5672
0.5672 0.0703 0.0905 0.2097 0.2097 0.5677 0.3202 0.3202 0.4033 0.4033
0.4870 0.4175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.96322360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.75115856
PAW double counting = 782.30347061 -750.11312520
entropy T*S EENTRO = -0.01324980
eigenvalues EBANDS = -230.69017113
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.18312615 eV
energy without entropy = -17.16987635 energy(sigma->0) = -17.17870955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.6473444E-01 (-0.3048013E-01)
number of electron 27.0000019 magnetization 10.6980623
augmentation part -0.0407754 magnetization 0.0631569
Broyden mixing:
rms(total) = 0.10779E+01 rms(broyden)= 0.10779E+01
rms(prec ) = 0.16207E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5001
1.0167 1.0167 0.6968 0.6968 1.0390 1.0390 0.9258 0.9258 0.5742 0.5742
0.9023 0.4379 0.4379 0.3941 0.7649 0.7649 0.3722 0.3722 0.2355 0.2585
0.2585 0.4659 0.4659 0.5464 0.5464 0.1233 0.1233 0.6764 0.5673 0.5673
0.5652 0.1979 0.1979 0.0339 0.0828 0.0934 0.4719 0.4504 0.4504 0.2457
0.2457 0.3421 0.3421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.74395165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.78689086
PAW double counting = 783.53213779 -751.34010443
entropy T*S EENTRO = -0.03309736
eigenvalues EBANDS = -230.86228132
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.11839172 eV
energy without entropy = -17.08529435 energy(sigma->0) = -17.10735926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.2557267E+00 (-0.1689626E-01)
number of electron 27.0000019 magnetization 10.6939953
augmentation part -0.0408413 magnetization 0.1488712
Broyden mixing:
rms(total) = 0.10875E+01 rms(broyden)= 0.10875E+01
rms(prec ) = 0.16268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5026
1.0430 1.0430 0.7059 0.7059 1.0405 1.0405 0.9287 0.9287 0.5851 0.5851
0.9000 0.4177 0.3777 0.3777 0.7415 0.7415 0.3566 0.3566 0.6045 0.6045
0.2563 0.3855 0.3855 0.2444 0.2444 0.1723 0.1303 0.4281 0.4281 0.6758
0.5694 0.5694 0.0045 0.0765 0.0765 0.2117 0.2117 0.5795 0.3003 0.3003
0.4578 0.4578 0.4656 0.3981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.66076975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.85429343
PAW double counting = 783.80231111 -751.61195817
entropy T*S EENTRO = -0.02642331
eigenvalues EBANDS = -230.76213276
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.86266504 eV
energy without entropy = -16.83624173 energy(sigma->0) = -16.85385727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 982
total energy-change (2. order) :-0.9306961E-01 (-0.1582966E-02)
number of electron 27.0000019 magnetization 10.6161978
augmentation part -0.0407424 magnetization 0.0658533
Broyden mixing:
rms(total) = 0.10860E+01 rms(broyden)= 0.10860E+01
rms(prec ) = 0.16263E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4743
1.0229 1.0229 1.0097 1.0097 0.7715 0.7715 0.4250 0.4250 0.4339 0.4339
0.3855 0.3855 0.9402 0.2125 0.2125 0.8517 0.4850 0.4850 0.7068 0.6239
0.6239 0.5465 0.5465 0.5802 0.5802 0.5475 0.5475 0.1286 0.2714 0.2714
0.2251 0.2251 0.3517 0.2605 0.2605 0.1035 0.1035 0.1380 0.0143 0.0334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -560.72839384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.84285145
PAW double counting = 783.99732466 -751.80867328
entropy T*S EENTRO = -0.02712255
eigenvalues EBANDS = -230.77373549
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.95573466 eV
energy without entropy = -16.92861210 energy(sigma->0) = -16.94669380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.2725022E+00 (-0.3513785E+00)
number of electron 27.0000020 magnetization 10.5536724
augmentation part -0.0501312 magnetization 0.1021694
Broyden mixing:
rms(total) = 0.11102E+01 rms(broyden)= 0.11099E+01
rms(prec ) = 0.16700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4885
1.0244 1.0244 0.9401 0.9401 1.0132 1.0132 0.4600 0.4092 0.4588 0.4588
0.8857 0.3608 0.3608 0.7810 0.7810 0.5205 0.5205 0.6004 0.6004 0.6804
0.6233 0.6233 0.5916 0.5916 0.1949 0.1949 0.1841 0.4719 0.4719 0.3514
0.3514 0.2690 0.2690 0.1787 0.1787 0.0653 0.0653 0.0068 0.1944 0.1944
0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.24836792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.59714249
PAW double counting = 781.83482650 -749.60907434
entropy T*S EENTRO = -0.03297346
eigenvalues EBANDS = -229.76680018
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.68323249 eV
energy without entropy = -16.65025903 energy(sigma->0) = -16.67224134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1002
total energy-change (2. order) :-0.2349316E+00 (-0.1508146E+00)
number of electron 27.0000020 magnetization 10.9249943
augmentation part -0.0516547 magnetization 0.3770078
Broyden mixing:
rms(total) = 0.11171E+01 rms(broyden)= 0.11168E+01
rms(prec ) = 0.16770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
1.0001 1.0001 0.9617 0.9617 0.4784 0.4784 0.4141 0.4141 1.0062 1.0062
0.4538 0.4538 0.2646 0.2646 0.9017 0.6831 0.6831 0.1297 0.1297 0.7730
0.0751 0.2478 0.2478 0.5020 0.5020 0.6441 0.6441 0.6900 0.6473 0.6473
0.0154 0.0393 0.1810 0.1810 0.1204 0.4965 0.4965 0.3219 0.3219 0.4990
0.4990 0.3584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.08812285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.95556633
PAW double counting = 779.75146790 -747.55066031
entropy T*S EENTRO = -0.03560552
eigenvalues EBANDS = -229.49282406
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.91816409 eV
energy without entropy = -16.88255857 energy(sigma->0) = -16.90629558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1050
total energy-change (2. order) : 0.3543757E+00 (-0.1313215E+00)
number of electron 27.0000020 magnetization 10.8641010
augmentation part -0.0433061 magnetization -0.2686189
Broyden mixing:
rms(total) = 0.11165E+01 rms(broyden)= 0.11164E+01
rms(prec ) = 0.16617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5071
0.9136 0.9136 0.7426 1.0078 1.0078 0.8032 0.8032 0.9949 0.9949 0.8900
0.3831 0.3111 0.3111 0.3731 0.3731 0.2671 0.2671 0.7440 0.7440 0.5857
0.5857 0.7755 0.1499 0.6987 0.6503 0.6503 0.5612 0.5612 0.1829 0.1829
0.0449 0.0449 0.0305 0.1807 0.1807 0.1260 0.3404 0.3404 0.5185 0.5185
0.3244 0.3244 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.64271584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.50876102
PAW double counting = 777.46930688 -745.24771144
entropy T*S EENTRO = -0.03992671
eigenvalues EBANDS = -230.15351672
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.56378840 eV
energy without entropy = -16.52386169 energy(sigma->0) = -16.55047949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 902
total energy-change (2. order) :-0.1234042E-01 (-0.9487382E-02)
number of electron 27.0000020 magnetization 10.9553003
augmentation part -0.0448048 magnetization -0.1097346
Broyden mixing:
rms(total) = 0.11197E+01 rms(broyden)= 0.11197E+01
rms(prec ) = 0.16660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
0.9858 0.9858 0.7597 0.7597 1.0027 1.0027 0.9908 0.9908 0.5313 0.5313
0.8610 0.7634 0.7634 0.3547 0.3547 0.2680 0.2680 0.3085 0.3085 0.7583
0.5564 0.5564 0.1777 0.6964 0.6177 0.6177 0.5734 0.5734 0.5084 0.5084
0.1000 0.1000 0.1529 0.1529 0.0110 0.2708 0.2708 0.1296 0.1296 0.2390
0.2390 0.4086 0.4086 0.4159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.75939522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.47300344
PAW double counting = 777.49410036 -745.27177668
entropy T*S EENTRO = -0.03996604
eigenvalues EBANDS = -230.01410909
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.57612881 eV
energy without entropy = -16.53616277 energy(sigma->0) = -16.56280680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 870
total energy-change (2. order) :-0.3045346E+00 (-0.1359809E-01)
number of electron 27.0000020 magnetization 11.0830649
augmentation part -0.0443636 magnetization -0.1413262
Broyden mixing:
rms(total) = 0.11150E+01 rms(broyden)= 0.11150E+01
rms(prec ) = 0.16636E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5195
1.0655 1.3773 1.3773 0.4287 0.7634 0.7634 0.4570 0.4570 0.8373 0.8373
0.9140 0.9140 0.2969 0.2969 0.8355 0.6749 0.6749 0.7645 0.6739 0.5027
0.5027 0.5878 0.5878 0.1600 0.1600 0.1626 0.1626 0.0582 0.5740 0.4866
0.4866 0.2855 0.2855 0.0328 0.0221 0.1846 0.1846 0.3751 0.2687 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.57465618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.28517573
PAW double counting = 778.92034506 -746.70234697
entropy T*S EENTRO = -0.04112807
eigenvalues EBANDS = -230.31006737
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.88066339 eV
energy without entropy = -16.83953533 energy(sigma->0) = -16.86695404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.1612212E+01 (-0.2240285E+00)
number of electron 27.0000020 magnetization 11.3073804
augmentation part -0.0464834 magnetization -0.2100579
Broyden mixing:
rms(total) = 0.10732E+01 rms(broyden)= 0.10728E+01
rms(prec ) = 0.16556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5219
1.0216 1.4218 1.4218 0.8260 0.8260 0.8376 0.8376 0.4209 0.4209 0.2741
0.3145 0.3145 0.9321 0.9321 0.1996 0.1996 0.6597 0.6597 0.8007 0.7572
0.4851 0.4851 0.1755 0.1755 0.0618 0.6872 0.6073 0.6073 0.5650 0.5358
0.5358 0.0291 0.0437 0.2603 0.2603 0.4580 0.1814 0.1814 0.3440 0.3440
0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.88996763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.16632523
PAW double counting = 783.47426204 -751.27932373
entropy T*S EENTRO = -0.04620442
eigenvalues EBANDS = -230.45998132
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.49287542 eV
energy without entropy = -18.44667100 energy(sigma->0) = -18.47747395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.4586278E+00 (-0.1553117E+00)
number of electron 27.0000019 magnetization 11.4059786
augmentation part -0.0433073 magnetization -0.0591386
Broyden mixing:
rms(total) = 0.10639E+01 rms(broyden)= 0.10637E+01
rms(prec ) = 0.16568E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5369
1.0994 1.4055 1.4055 1.2156 1.2156 1.0733 0.5539 0.5539 0.7081 0.7081
0.3608 0.3608 0.2927 0.2927 0.8643 0.8296 0.2381 0.2381 0.1742 0.7598
0.5889 0.5889 0.6552 0.6552 0.5321 0.5321 0.6114 0.5320 0.5320 0.5198
0.0612 0.1558 0.1558 0.3849 0.3849 0.0332 0.0332 0.2839 0.2839 0.1194
0.2607 0.2955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.59407848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.82118860
PAW double counting = 784.33523753 -752.12195412
entropy T*S EENTRO = -0.04142897
eigenvalues EBANDS = -229.97522657
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.03424760 eV
energy without entropy = -17.99281863 energy(sigma->0) = -18.02043794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1126
total energy-change (2. order) : 0.7052483E-01 (-0.4444184E-01)
number of electron 27.0000019 magnetization 11.4044402
augmentation part -0.0372718 magnetization -0.0381461
Broyden mixing:
rms(total) = 0.10543E+01 rms(broyden)= 0.10542E+01
rms(prec ) = 0.16409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
1.0494 1.4599 1.4599 1.2029 1.2029 1.0699 0.5182 0.5182 0.7063 0.7063
0.3604 0.3604 0.3467 0.3467 0.8907 0.8564 0.2187 0.2187 0.1407 0.6363
0.6363 0.7307 0.5370 0.5370 0.6293 0.6293 0.6353 0.6353 0.5467 0.5467
0.3426 0.3426 0.0485 0.0180 0.0180 0.1891 0.1891 0.0843 0.3614 0.3614
0.2884 0.2884 0.2899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.03282066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.04230923
PAW double counting = 785.21648157 -753.00463485
entropy T*S EENTRO = -0.03222027
eigenvalues EBANDS = -229.69485219
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17.96372277 eV
energy without entropy = -17.93150249 energy(sigma->0) = -17.95298268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1020
total energy-change (2. order) :-0.6480832E-01 (-0.5429326E-02)
number of electron 27.0000019 magnetization 11.4041381
augmentation part -0.0367214 magnetization -0.0288443
Broyden mixing:
rms(total) = 0.10550E+01 rms(broyden)= 0.10550E+01
rms(prec ) = 0.16410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5523
1.0300 1.4469 1.4469 1.2123 1.2123 1.1266 0.4892 0.4892 0.7053 0.7053
0.4500 0.4500 0.6279 0.6279 0.8988 0.2818 0.2818 0.2198 0.2198 0.8508
0.6485 0.6485 0.1404 0.1404 0.0593 0.7107 0.7107 0.7293 0.5442 0.5442
0.0262 0.0285 0.5776 0.5776 0.5237 0.5237 0.1120 0.2314 0.2314 0.4381
0.4381 0.3399 0.3399 0.2661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.14917757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.00315981
PAW double counting = 785.31389780 -753.10006271
entropy T*S EENTRO = -0.03109888
eigenvalues EBANDS = -229.60726395
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.02853109 eV
energy without entropy = -17.99743221 energy(sigma->0) = -18.01816480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1102
total energy-change (2. order) :-0.2284347E-01 (-0.3405017E-03)
number of electron 27.0000019 magnetization 11.8812050
augmentation part -0.0367609 magnetization 0.4499301
Broyden mixing:
rms(total) = 0.10545E+01 rms(broyden)= 0.10545E+01
rms(prec ) = 0.16404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
0.7595 1.2771 1.2771 1.1213 1.1213 1.0290 1.0290 0.3508 0.3508 0.3674
0.3674 0.4291 0.4291 0.5666 0.5666 0.6665 0.6665 0.3063 0.3063 0.7799
0.7799 0.5892 0.5892 0.0510 0.7355 0.0044 0.0378 0.0840 0.1267 0.1267
0.6103 0.6103 0.3363 0.3363 0.5379 0.5379 0.4748 0.4748 0.3318 0.3318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.15660369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.99801666
PAW double counting = 785.30922222 -753.09558067
entropy T*S EENTRO = -0.03108828
eigenvalues EBANDS = -229.61735521
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18.05137456 eV
energy without entropy = -18.02028627 energy(sigma->0) = -18.04101180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 858
total energy-change (2. order) : 0.1948634E+01 (-0.5564200E+00)
number of electron 27.0000004 magnetization 12.2759141
augmentation part -0.1457570 magnetization 1.0138109
Broyden mixing:
rms(total) = 0.14757E+01 rms(broyden)= 0.14743E+01
rms(prec ) = 0.22754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
1.2976 1.2976 0.7251 1.1166 1.1166 1.0337 1.0337 0.4986 0.4986 0.3426
0.3426 0.3406 0.3406 0.5775 0.5775 0.6742 0.6742 0.3094 0.3094 0.5948
0.5948 0.7900 0.7900 0.6571 0.6571 0.7064 0.1988 0.1988 0.0458 0.0294
0.0294 0.5714 0.5714 0.5690 0.4463 0.4463 0.3633 0.2847 0.2847 0.0764
0.1355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.61234174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.17496079
PAW double counting = 786.02516368 -753.66728337
entropy T*S EENTRO = -0.04229845
eigenvalues EBANDS = -228.52295574
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.10274041 eV
energy without entropy = -16.06044196 energy(sigma->0) = -16.08864093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 914
total energy-change (2. order) : 0.3175425E+01 (-0.4518253E+00)
number of electron 27.0000007 magnetization 12.4948622
augmentation part -0.1085092 magnetization 0.6442610
Broyden mixing:
rms(total) = 0.13636E+01 rms(broyden)= 0.13634E+01
rms(prec ) = 0.21126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
1.2888 1.2888 0.5834 1.1297 1.1297 1.0323 1.0323 0.5143 0.5143 0.3777
0.3777 0.3250 0.3250 0.7149 0.7149 0.5305 0.5305 0.3464 0.3464 0.7813
0.7813 0.7885 0.5825 0.5825 0.2664 0.2664 0.6685 0.6685 0.0374 0.0406
0.0406 0.0745 0.1332 0.1332 0.3183 0.3183 0.4303 0.4303 0.5720 0.5720
0.5671 0.4801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.75681167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.28210960
PAW double counting = 790.69814487 -758.30403881
entropy T*S EENTRO = -0.01602635
eigenvalues EBANDS = -227.37270765
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12.92731561 eV
energy without entropy = -12.91128926 energy(sigma->0) = -12.92197349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 994
total energy-change (2. order) : 0.2082842E+01 (-0.1392616E+00)
number of electron 27.0000013 magnetization 12.5077047
augmentation part -0.0624870 magnetization 0.1983055
Broyden mixing:
rms(total) = 0.12082E+01 rms(broyden)= 0.12080E+01
rms(prec ) = 0.18817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5520
0.6251 1.2558 1.2558 1.2140 1.2140 1.1975 0.5825 0.5825 0.3602 0.3602
0.9787 0.7365 0.7365 0.2945 0.2945 0.3559 0.3559 0.5457 0.5457 0.9188
0.2635 0.2635 0.0225 0.0225 0.0377 0.0847 0.1458 0.1458 0.7815 0.7370
0.7370 0.5634 0.5634 0.4857 0.4857 0.3647 0.3647 0.6290 0.5891 0.5634
0.5634 0.4559 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.83237476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.60037273
PAW double counting = 790.40825008 -757.97560340
entropy T*S EENTRO = 0.02787389
eigenvalues EBANDS = -226.61500640
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.84447345 eV
energy without entropy = -10.87234734 energy(sigma->0) = -10.85376475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.5407180E+00 (-0.1449548E-01)
number of electron 27.0000015 magnetization 12.5049023
augmentation part -0.0502066 magnetization 0.0941148
Broyden mixing:
rms(total) = 0.11630E+01 rms(broyden)= 0.11630E+01
rms(prec ) = 0.18144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5685
1.4804 0.6811 1.2820 1.2820 1.2244 1.2244 0.5821 0.5821 0.4050 0.4050
1.0037 0.7575 0.7575 0.2518 0.2518 0.3665 0.3665 0.5245 0.5245 0.2232
0.2232 0.0280 0.0280 0.2094 0.2094 0.0468 0.8973 0.1092 0.5558 0.5558
0.6894 0.6894 0.7764 0.7083 0.7083 0.3407 0.3407 0.4527 0.4527 0.6433
0.5335 0.5335 0.5868 0.5182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.85280859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.13408928
PAW double counting = 787.69934824 -755.26625502
entropy T*S EENTRO = 0.04713210
eigenvalues EBANDS = -226.68871186
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.38519142 eV
energy without entropy = -11.43232353 energy(sigma->0) = -11.40090212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5907248E-02 (-0.8421303E-03)
number of electron 27.0000015 magnetization 12.1993780
augmentation part -0.0504891 magnetization -0.2083909
Broyden mixing:
rms(total) = 0.11616E+01 rms(broyden)= 0.11616E+01
rms(prec ) = 0.18136E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
1.4147 1.2898 1.2898 0.4355 0.5361 0.5361 0.3449 0.3449 0.9121 0.9121
0.9675 0.9675 0.7677 0.7677 0.4843 0.4843 0.8350 0.1160 0.3234 0.3234
0.2437 0.2437 0.7583 0.0281 0.0281 0.0203 0.4139 0.4139 0.1144 0.2187
0.2187 0.6296 0.6296 0.6219 0.5397 0.5397 0.4245 0.4245 0.3671 0.3671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.84513875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.11652544
PAW double counting = 789.67858737 -757.24785354
entropy T*S EENTRO = 0.04635254
eigenvalues EBANDS = -226.68158615
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.39109867 eV
energy without entropy = -11.43745121 energy(sigma->0) = -11.40654952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1250
total energy-change (2. order) :-0.2119223E+04 (-0.2089920E+04)
number of electron 26.9999921 magnetization 12.2128693
augmentation part -0.5202718 magnetization 3.9583681
Broyden mixing:
rms(total) = 0.73275E+01 rms(broyden)= 0.72153E+01
rms(prec ) = 0.87152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5196
1.4180 1.2909 1.2909 0.4336 0.5380 0.5380 0.3464 0.3464 0.9146 0.9146
0.9640 0.9640 0.7588 0.7588 0.4775 0.4775 0.8331 0.3279 0.3279 0.1074
0.2388 0.2388 0.7584 0.4051 0.4051 0.6355 0.6355 0.6224 0.5467 0.5467
0.4359 0.4359 0.3639 0.3639 0.2239 0.2239 0.1113 0.0278 0.0278 0.0229
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -566.11203522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.72086093
PAW double counting = 788.52999770 -756.22782189
entropy T*S EENTRO = -0.02304135
eigenvalues EBANDS = -2345.04424642
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2130.61427184 eV
energy without entropy = -2130.59123049 energy(sigma->0) = -2130.60659139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.2124852E+04 (-0.4046502E+03)
number of electron 27.0000005 magnetization 12.2628861
augmentation part -0.1878329 magnetization 0.5499774
Broyden mixing:
rms(total) = 0.17820E+01 rms(broyden)= 0.14611E+01
rms(prec ) = 0.23492E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5175
1.4477 1.2798 1.2798 1.0187 1.0187 0.9709 0.9709 0.5336 0.5336 0.4312
0.7731 0.7731 0.3247 0.3247 0.8329 0.7644 0.3407 0.3407 0.4108 0.4108
0.4872 0.4872 0.6368 0.6368 0.5960 0.5636 0.5636 0.4738 0.4738 0.3598
0.3598 0.1900 0.1900 0.2465 0.2465 0.1167 0.1167 0.0305 0.0305 0.0062
0.0336 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -566.23487517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.33094242
PAW double counting = 789.92689502 -757.56463888
entropy T*S EENTRO = -0.05396614
eigenvalues EBANDS = -224.70836116
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.76198951 eV
energy without entropy = -5.70802337 energy(sigma->0) = -5.74400080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1022
total energy-change (2. order) :-0.4220675E+01 (-0.8186216E+00)
number of electron 27.0000004 magnetization 12.3434424
augmentation part -0.1744409 magnetization 0.6122486
Broyden mixing:
rms(total) = 0.14458E+01 rms(broyden)= 0.14313E+01
rms(prec ) = 0.23382E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5144
1.4506 1.3051 1.3051 1.1011 1.1011 0.4598 0.4844 0.4844 0.9615 0.9615
0.3897 0.3897 0.7682 0.7682 0.8342 0.7530 0.4825 0.4825 0.2889 0.2889
0.3734 0.3734 0.4414 0.4414 0.6090 0.6090 0.5866 0.5866 0.5472 0.4743
0.4743 0.3407 0.3407 0.1630 0.1630 0.0632 0.0374 0.0374 0.0056 0.0211
0.1391 0.1391 0.0926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.98175133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.16617034
PAW double counting = 790.50336901 -758.14754255
entropy T*S EENTRO = -0.05934711
eigenvalues EBANDS = -226.00557683
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.98266405 eV
energy without entropy = -9.92331694 energy(sigma->0) = -9.96288168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.9295115E-01 (-0.3405736E+00)
number of electron 27.0000008 magnetization 12.1703311
augmentation part -0.1408611 magnetization 0.2108838
Broyden mixing:
rms(total) = 0.13398E+01 rms(broyden)= 0.13391E+01
rms(prec ) = 0.21824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
1.4871 1.2663 1.2663 1.0914 1.0914 0.5762 0.5762 0.4211 0.9523 0.9523
0.7806 0.7806 0.8488 0.3539 0.3539 0.7930 0.5143 0.5143 0.3669 0.3669
0.4776 0.4776 0.6250 0.6250 0.6077 0.5658 0.5658 0.4387 0.4387 0.4572
0.4572 0.2319 0.2319 0.3333 0.3333 0.1650 0.1650 0.0596 0.0344 0.0344
0.0062 0.0319 0.1144 0.1144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.79517080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.28920614
PAW double counting = 790.40773775 -758.04271504
entropy T*S EENTRO = -0.05294463
eigenvalues EBANDS = -226.23784074
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.88971290 eV
energy without entropy = -9.83676827 energy(sigma->0) = -9.87206469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) : 0.3542488E+00 (-0.4566101E+00)
number of electron 26.9999999 magnetization 12.1119988
augmentation part -0.2347917 magnetization 0.5661749
Broyden mixing:
rms(total) = 0.16134E+01 rms(broyden)= 0.16132E+01
rms(prec ) = 0.26433E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
1.4393 1.1569 1.0170 1.0170 0.8681 0.8681 0.5940 0.5940 0.5689 0.5689
0.7708 0.7708 0.8011 0.8011 0.2769 0.2769 0.7519 0.3427 0.3427 0.1721
0.6602 0.5208 0.5208 0.5716 0.5056 0.4615 0.4615 0.2489 0.2489 0.0784
0.1414 0.1414 0.0229 0.0052 0.0496 0.0747 0.1826 0.1826 0.2319 0.3823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.91048507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.25577254
PAW double counting = 789.92324784 -757.55719954
entropy T*S EENTRO = -0.04670449
eigenvalues EBANDS = -225.74210980
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.53546411 eV
energy without entropy = -9.48875961 energy(sigma->0) = -9.51989594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1386215E+01 (-0.5247993E+00)
number of electron 27.0000015 magnetization 12.1495637
augmentation part -0.0726601 magnetization 1.3698659
Broyden mixing:
rms(total) = 0.11825E+01 rms(broyden)= 0.11814E+01
rms(prec ) = 0.19038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
1.4414 1.2251 1.1017 0.9224 0.9224 0.4443 0.9033 0.9033 0.8768 0.8768
0.5853 0.5853 0.4455 0.4455 0.3020 0.3020 0.7471 0.2388 0.2388 0.6383
0.6383 0.6643 0.4654 0.4654 0.6082 0.5571 0.5211 0.4108 0.4108 0.2687
0.2687 0.2398 0.1713 0.1713 0.1208 0.1208 0.0515 0.0228 0.0038 0.0728
0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.23748548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.45496827
PAW double counting = 789.14672097 -756.74892502
entropy T*S EENTRO = -0.04388083
eigenvalues EBANDS = -228.03509191
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.92167959 eV
energy without entropy = -10.87779876 energy(sigma->0) = -10.90705264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2023955E+00 (-0.2304256E+00)
number of electron 27.0000017 magnetization 12.2697473
augmentation part -0.0487734 magnetization 1.3957539
Broyden mixing:
rms(total) = 0.11313E+01 rms(broyden)= 0.11309E+01
rms(prec ) = 0.17956E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
1.5883 1.3357 0.4146 0.8645 0.8645 0.9277 0.9277 0.9916 0.9916 0.4718
0.4718 0.5333 0.5333 0.8573 0.8573 0.5117 0.5117 0.7140 0.6337 0.6337
0.4909 0.4909 0.5796 0.5796 0.5250 0.5250 0.1767 0.1767 0.5079 0.2565
0.2565 0.1921 0.1921 0.2682 0.2682 0.2160 0.0243 0.0067 0.0042 0.0466
0.0735 0.1005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.90567154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.68409043
PAW double counting = 786.58717282 -754.16442258
entropy T*S EENTRO = -0.02810353
eigenvalues EBANDS = -227.83915514
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.12407512 eV
energy without entropy = -11.09597159 energy(sigma->0) = -11.11470728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.4698324E+00 (-0.1471012E+00)
number of electron 27.0000017 magnetization 12.2771523
augmentation part -0.0572448 magnetization 1.0179603
Broyden mixing:
rms(total) = 0.11488E+01 rms(broyden)= 0.11487E+01
rms(prec ) = 0.18440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5225
1.5889 1.2317 0.8320 0.8320 0.9673 0.9673 0.8744 0.8744 0.3544 0.9520
0.9520 0.5980 0.5980 0.8551 0.8551 0.4030 0.4030 0.3143 0.3143 0.7143
0.6240 0.6240 0.4955 0.4955 0.5774 0.5774 0.5053 0.5053 0.2323 0.2323
0.1294 0.1294 0.3838 0.3838 0.2768 0.2768 0.2387 0.0252 0.0041 0.0180
0.0636 0.0636 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.38711028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.45374122
PAW double counting = 781.56467139 -749.11372543
entropy T*S EENTRO = -0.03220573
eigenvalues EBANDS = -227.62129311
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.59390753 eV
energy without entropy = -11.56170180 energy(sigma->0) = -11.58317228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1063624E+00 (-0.1291370E-01)
number of electron 27.0000017 magnetization 12.2771800
augmentation part -0.0595663 magnetization 1.0020525
Broyden mixing:
rms(total) = 0.11518E+01 rms(broyden)= 0.11518E+01
rms(prec ) = 0.18513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5146
1.5894 1.2343 0.8701 0.8701 0.9594 0.9594 0.8682 0.8682 0.9748 0.9748
0.9318 0.3547 0.5510 0.5510 0.4194 0.4194 0.3123 0.3123 0.7794 0.7125
0.6269 0.6269 0.4953 0.4953 0.5887 0.5678 0.5090 0.5090 0.3901 0.3901
0.2542 0.2542 0.1013 0.2743 0.2743 0.1476 0.1476 0.2302 0.0147 0.0032
0.0873 0.0411 0.0411 0.0588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.40769951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.45132155
PAW double counting = 781.44957310 -748.99658539
entropy T*S EENTRO = -0.03317307
eigenvalues EBANDS = -227.70572099
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.70026989 eV
energy without entropy = -11.66709683 energy(sigma->0) = -11.68921220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 922
total energy-change (2. order) : 0.9307296E-01 (-0.8607442E-02)
number of electron 27.0000017 magnetization 12.3367669
augmentation part -0.0582553 magnetization 1.0598265
Broyden mixing:
rms(total) = 0.11491E+01 rms(broyden)= 0.11491E+01
rms(prec ) = 0.18458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
1.5582 1.2957 1.2957 1.1100 1.1100 0.9878 0.9878 0.3608 0.3608 0.6219
0.6219 0.2358 0.2358 0.8146 0.7751 0.5471 0.5471 0.6649 0.6649 0.2274
0.2274 0.5335 0.5335 0.0369 0.0369 0.0043 0.0335 0.1565 0.1565 0.1394
0.1394 0.2160 0.2160 0.5835 0.5835 0.5746 0.5135 0.5135 0.4076 0.3228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.39954649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.44345695
PAW double counting = 781.52272042 -749.07043163
entropy T*S EENTRO = -0.03220209
eigenvalues EBANDS = -227.61320851
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.60719694 eV
energy without entropy = -11.57499485 energy(sigma->0) = -11.59646291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 842
total energy-change (2. order) : 0.1822338E+00 (-0.2184382E+00)
number of electron 27.0000009 magnetization 12.2966501
augmentation part -0.1610420 magnetization 0.9355432
Broyden mixing:
rms(total) = 0.14188E+01 rms(broyden)= 0.14184E+01
rms(prec ) = 0.23387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5312
1.6766 1.2991 1.2991 1.0578 1.0578 1.0584 1.0584 0.3719 0.3719 0.6878
0.6878 0.2236 0.2236 0.8016 0.8016 0.0995 0.5169 0.5169 0.2304 0.2304
0.0068 0.0068 0.0336 0.1573 0.1573 0.6093 0.6093 0.6854 0.1449 0.2205
0.2205 0.2763 0.2763 0.4978 0.4978 0.5895 0.5895 0.3986 0.5084 0.5084
0.5146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.59444840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.27237140
PAW double counting = 779.40828775 -746.96182859
entropy T*S EENTRO = -0.03836719
eigenvalues EBANDS = -228.05299256
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.42496318 eV
energy without entropy = -11.38659599 energy(sigma->0) = -11.41217411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 890
total energy-change (2. order) : 0.2395638E+00 (-0.4866471E+00)
number of electron 27.0000008 magnetization 12.2883710
augmentation part -0.1751902 magnetization 0.9899798
Broyden mixing:
rms(total) = 0.14388E+01 rms(broyden)= 0.14388E+01
rms(prec ) = 0.23775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
1.6775 1.3226 1.3226 1.1365 1.1365 1.2244 0.3848 0.3848 0.6739 0.6739
0.2553 0.2553 0.8712 0.8712 0.8160 0.7069 0.7069 0.2285 0.2285 0.0491
0.0491 0.0037 0.0309 0.1335 0.1335 0.1219 0.1733 0.1733 0.4153 0.4153
0.5759 0.5759 0.6917 0.3038 0.3038 0.4991 0.4991 0.5907 0.5907 0.5043
0.5043 0.5207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.17232940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.80540322
PAW double counting = 778.82184619 -746.47432411
entropy T*S EENTRO = -0.05104243
eigenvalues EBANDS = -228.65696720
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.18539933 eV
energy without entropy = -11.13435690 energy(sigma->0) = -11.16838519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.6362383E+00 (-0.5887539E-01)
number of electron 27.0000005 magnetization 12.1252341
augmentation part -0.1858116 magnetization 0.9829497
Broyden mixing:
rms(total) = 0.14713E+01 rms(broyden)= 0.14712E+01
rms(prec ) = 0.24225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5531
1.6927 1.3834 1.2801 1.2801 1.2285 1.2285 0.3898 0.3898 0.6727 0.6727
0.3126 0.3126 0.8049 0.8049 0.8423 0.8423 0.8015 0.0892 0.0892 0.1960
0.1960 0.6948 0.6056 0.6056 0.5119 0.5119 0.0037 0.0264 0.0607 0.0877
0.1863 0.1863 0.1827 0.2948 0.2948 0.5894 0.5894 0.4549 0.4549 0.5128
0.5128 0.4131 0.4950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.86197896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.95376305
PAW double counting = 777.47069564 -745.10844303
entropy T*S EENTRO = -0.04820397
eigenvalues EBANDS = -228.49700821
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.54916106 eV
energy without entropy = -10.50095709 energy(sigma->0) = -10.53309307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.3371799E+00 (-0.2875570E+00)
number of electron 27.0000004 magnetization 12.0625209
augmentation part -0.1839799 magnetization 1.2134570
Broyden mixing:
rms(total) = 0.14785E+01 rms(broyden)= 0.14783E+01
rms(prec ) = 0.24156E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5627
1.6726 1.3748 1.3748 1.3941 1.0920 1.0920 0.9502 0.9502 0.6704 0.6704
0.3507 0.3507 0.2370 0.3060 0.3060 0.9365 0.7114 0.7114 0.7544 0.7544
0.7389 0.4168 0.4168 0.0584 0.1735 0.1735 0.3268 0.3268 0.0034 0.0219
0.0356 0.1037 0.1854 0.1854 0.6087 0.6087 0.5090 0.5090 0.3119 0.5125
0.5125 0.4086 0.4838 0.4669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.81590676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.65753050
PAW double counting = 776.68249490 -744.34387546
entropy T*S EENTRO = -0.04315841
eigenvalues EBANDS = -228.56544013
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.88634095 eV
energy without entropy = -10.84318254 energy(sigma->0) = -10.87195481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.8801643E+00 (-0.9832191E-01)
number of electron 27.0000003 magnetization 11.4317778
augmentation part -0.1871765 magnetization 0.7037653
Broyden mixing:
rms(total) = 0.14953E+01 rms(broyden)= 0.14952E+01
rms(prec ) = 0.24256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5779
1.4611 1.4611 1.4610 1.1954 1.1954 1.3268 0.4346 0.4346 0.7165 0.7165
0.8903 0.8903 0.9124 0.2199 0.2199 0.4705 0.4705 0.0767 0.0878 0.0878
0.0097 0.0043 0.1062 0.1062 0.3838 0.3838 0.7971 0.7585 0.2770 0.2770
0.4251 0.4251 0.5952 0.5952 0.6273 0.5114 0.5114 0.5740 0.5213 0.4975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -562.74477671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.17886111
PAW double counting = 777.15201788 -744.80774846
entropy T*S EENTRO = -0.03938933
eigenvalues EBANDS = -228.28715558
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10.00617667 eV
energy without entropy = -9.96678734 energy(sigma->0) = -9.99304690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.1770940E+01 (-0.1976577E+01)
number of electron 27.0000005 magnetization 11.5468015
augmentation part -0.1915128 magnetization 0.7234337
Broyden mixing:
rms(total) = 0.14506E+01 rms(broyden)= 0.14502E+01
rms(prec ) = 0.23838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
1.5076 1.4470 1.4470 1.1786 1.1786 1.3563 0.4547 0.4547 0.7111 0.7111
0.8977 0.8977 0.9369 0.2087 0.2087 0.4243 0.4243 0.8139 0.8139 0.0769
0.0769 0.0326 0.0091 0.0048 0.1111 0.1111 0.4051 0.4051 0.2726 0.2726
0.4290 0.4290 0.6700 0.6271 0.5858 0.5858 0.5185 0.5185 0.4655 0.5017
0.5159
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.02280239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.37574093
PAW double counting = 769.70048808 -737.38494873
entropy T*S EENTRO = -0.03617623
eigenvalues EBANDS = -228.95143228
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.77711620 eV
energy without entropy = -11.74093997 energy(sigma->0) = -11.76505746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1577515E+05 (-0.1441612E+05)
number of electron 26.9999917 magnetization 11.5464625
augmentation part -0.4497913 magnetization 1.4306652
Broyden mixing:
rms(total) = 0.89960E+01 rms(broyden)= 0.89121E+01
rms(prec ) = 0.97385E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5652
1.5079 1.4415 1.4415 1.1540 1.1540 1.3544 0.7596 0.7596 0.3711 0.3711
0.9140 0.9140 0.9392 0.4543 0.4543 0.8130 0.8130 0.2062 0.2062 0.1243
0.1243 0.0431 0.0044 0.0064 0.0238 0.0738 0.0738 0.2725 0.2725 0.3994
0.3994 0.4431 0.4431 0.6703 0.6309 0.5846 0.5846 0.5390 0.5390 0.4629
0.5093 0.4873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.16817415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.35492088
PAW double counting = 777.22999722 -745.66708693
entropy T*S EENTRO = -0.00472047
eigenvalues EBANDS = -16005.20959884
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15786.92264789 eV
energy without entropy = -15786.91792742 energy(sigma->0) = -15786.92107440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.1543900E+05 (-0.4409503E+03)
number of electron 27.0000011 magnetization 11.5931567
augmentation part -0.5724245 magnetization 3.2242267
Broyden mixing:
rms(total) = 0.48214E+01 rms(broyden)= 0.46020E+01
rms(prec ) = 0.58733E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
1.5092 1.4422 1.4422 1.1452 1.1452 1.3535 0.7782 0.7782 0.3712 0.3712
0.9205 0.9205 0.9427 0.4542 0.4542 0.8117 0.8117 0.2200 0.2200 0.6782
0.4006 0.4006 0.4459 0.4459 0.6294 0.5900 0.5900 0.5348 0.5348 0.5123
0.4846 0.4528 0.2832 0.2832 0.1151 0.1151 0.0434 0.0914 0.0630 0.0068
0.0005 0.0045 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.40279509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.56109449
PAW double counting = 766.89556525 -734.54827715
entropy T*S EENTRO = 0.01352526
eigenvalues EBANDS = -571.98400883
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.92288167 eV
energy without entropy = -347.93640693 energy(sigma->0) = -347.92739009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.3439962E+03 (-0.2557144E+03)
number of electron 27.0000003 magnetization 11.3947302
augmentation part -0.1984561 magnetization 0.6151682
Broyden mixing:
rms(total) = 0.18049E+01 rms(broyden)= 0.15934E+01
rms(prec ) = 0.25131E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
1.4126 1.4126 1.3973 1.3973 1.1632 1.1632 1.0622 0.9043 0.9043 0.3632
0.3632 0.6763 0.6763 0.5334 0.5334 0.8004 0.8004 0.3051 0.3051 0.6725
0.6526 0.6095 0.6095 0.3867 0.3867 0.4279 0.4279 0.5174 0.5174 0.5067
0.4863 0.4443 0.2639 0.2639 0.1114 0.1114 0.1555 0.0464 0.0712 0.0712
0.0049 0.0003 0.0041 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.34700087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.61042600
PAW double counting = 763.52674232 -731.33574692
entropy T*S EENTRO = -0.01558924
eigenvalues EBANDS = -225.90755640
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.92671071 eV
energy without entropy = -3.91112146 energy(sigma->0) = -3.92151429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 974
total energy-change (2. order) :-0.5850641E+01 (-0.7173548E+00)
number of electron 27.0000011 magnetization 12.4540990
augmentation part -0.1478752 magnetization 1.9001757
Broyden mixing:
rms(total) = 0.12446E+01 rms(broyden)= 0.12312E+01
rms(prec ) = 0.20522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5286
1.6740 1.2769 1.2769 1.2499 0.9292 0.9292 0.9043 0.9043 0.9131 0.6312
0.6312 0.7908 0.6793 0.6793 0.2766 0.2766 0.3614 0.3614 0.7063 0.6274
0.6274 0.4202 0.4202 0.5770 0.5108 0.5108 0.2884 0.2884 0.3102 0.3102
0.2919 0.1162 0.1162 0.1194 0.0807 0.0164 0.0164 0.0003 0.0021 0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -563.57371104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.28192626
PAW double counting = 1166.22061515 -1134.05843841
entropy T*S EENTRO = -0.02101965
eigenvalues EBANDS = -227.16873862
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9.77735189 eV
energy without entropy = -9.75633224 energy(sigma->0) = -9.77034534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.8041823E+02 (-0.7994249E+02)
number of electron 26.9999964 magnetization 12.5024410
augmentation part -0.3142786 magnetization -0.6663676
Broyden mixing:
rms(total) = 0.56166E+01 rms(broyden)= 0.55484E+01
rms(prec ) = 0.69872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.6713 1.2787 1.2787 1.2328 0.9379 0.9379 0.9011 0.9011 0.9220 0.6186
0.6186 0.7911 0.6854 0.6854 0.7089 0.3879 0.3879 0.2696 0.2696 0.6229
0.6229 0.5770 0.5121 0.5121 0.4325 0.4325 0.3477 0.2765 0.2765 0.3065
0.3065 0.1193 0.0954 0.0954 0.0710 0.0710 0.0312 0.0057 0.0057 0.0046
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -564.85734056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.47582947
PAW double counting = 719.36261728 -683.02853853
entropy T*S EENTRO = -0.04889864
eigenvalues EBANDS = -318.64126133
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.19557789 eV
energy without entropy = -90.14667925 energy(sigma->0) = -90.17927835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.9529840E+02 (-0.3293619E+03)
number of electron 27.0000015 magnetization 12.4006721
augmentation part -0.1342079 magnetization 1.5953783
Broyden mixing:
rms(total) = 0.15842E+01 rms(broyden)= 0.14267E+01
rms(prec ) = 0.21910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5093
1.6543 1.2845 1.2845 1.2735 0.9997 0.9997 0.8158 0.8158 0.8964 0.5983
0.5983 0.7639 0.7639 0.7649 0.2643 0.2643 0.3826 0.3826 0.6554 0.5661
0.5661 0.5771 0.5583 0.5279 0.3727 0.3727 0.0758 0.3769 0.3769 0.3138
0.3138 0.1412 0.1412 0.2212 0.2212 0.0849 0.0795 0.0243 0.0042 0.0058
0.0058 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 2.18778779
Ewald energy TEWEN = -306.34452560
-Hartree energ DENC = -565.00910738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.69202714
PAW double counting = 746.51595322 -714.83924292
entropy T*S EENTRO = -0.00316768
eigenvalues EBANDS = -219.79565754
atomic energy EATOM = 1002.69875223
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5.10281925 eV
energy without entropy = 5.10598693 energy(sigma->0) = 5.10387514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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