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 2024.08.23 09:03:24
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 95
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.367 0.475 0.473- 3 1.68 2 1.74 7 1.87 5 1.95
2 0.447 0.503 0.510- 4 1.59 1 1.74
3 0.341 0.373 0.506- 6 1.42 1 1.68
4 0.525 0.497 0.493- 20 1.09 8 1.10 9 1.11 2 1.59
5 0.288 0.544 0.503- 13 1.10 12 1.10 11 1.11 1 1.95
6 0.368 0.324 0.578- 15 1.10 14 1.10 16 1.10 3 1.42
7 0.369 0.468 0.348- 18 1.10 17 1.10 19 1.10 1 1.87
8 0.547 0.441 0.528- 4 1.10
9 0.539 0.491 0.422- 4 1.11
10 0.686 0.523 0.474-
11 0.244 0.510 0.471- 5 1.11
12 0.275 0.548 0.574- 5 1.10
13 0.288 0.613 0.475- 5 1.10
14 0.376 0.255 0.558- 6 1.10
15 0.417 0.353 0.599- 6 1.10
16 0.334 0.325 0.636- 6 1.10
17 0.374 0.535 0.320- 7 1.10
18 0.414 0.429 0.331- 7 1.10
19 0.325 0.436 0.319- 7 1.10
20 0.545 0.559 0.519- 4 1.09
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.367019030 0.474552760 0.472585470
0.446510480 0.502549870 0.509657430
0.341069180 0.373449570 0.506246600
0.524885510 0.497307090 0.492899260
0.287629540 0.544385360 0.502608520
0.368435130 0.324378990 0.578422650
0.369134960 0.467987080 0.348135080
0.547477970 0.440563820 0.528151770
0.539414080 0.490526630 0.421686980
0.686168560 0.522708930 0.474325580
0.244439480 0.509877230 0.470740950
0.275171310 0.548121500 0.574047500
0.287988250 0.612581400 0.475446190
0.375951860 0.254605540 0.557840760
0.416599230 0.353298940 0.598889570
0.333984790 0.325062050 0.635929250
0.374259690 0.535371010 0.320040510
0.413610200 0.428606730 0.330899810
0.324646920 0.435663200 0.319146930
0.545374790 0.559129310 0.519284900
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 34
number of dos NEDOS = 301 number of ions NIONS = 20
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 2 4 13
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 95; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 45.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.74E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 225.00 1518.37
Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399
Thomas-Fermi vector in A = 1.266362
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 11
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36701903 0.47455276 0.47258547
0.44651048 0.50254987 0.50965743
0.34106918 0.37344957 0.50624660
0.52488551 0.49730709 0.49289926
0.28762954 0.54438536 0.50260852
0.36843513 0.32437899 0.57842265
0.36913496 0.46798708 0.34813508
0.54747797 0.44056382 0.52815177
0.53941408 0.49052663 0.42168698
0.68616856 0.52270893 0.47432558
0.24443948 0.50987723 0.47074095
0.27517131 0.54812150 0.57404750
0.28798825 0.61258140 0.47544619
0.37595186 0.25460554 0.55784076
0.41659923 0.35329894 0.59888957
0.33398479 0.32506205 0.63592925
0.37425969 0.53537101 0.32004051
0.41361020 0.42860673 0.33089981
0.32464692 0.43566320 0.31914693
0.54537479 0.55912931 0.51928490
position of ions in cartesian coordinates (Angst):
7.34038060 7.11829140 7.08878205
8.93020960 7.53824805 7.64486145
6.82138360 5.60174355 7.59369900
10.49771020 7.45960635 7.39348890
5.75259080 8.16578040 7.53912780
7.36870260 4.86568485 8.67633975
7.38269920 7.01980620 5.22202620
10.94955940 6.60845730 7.92227655
10.78828160 7.35789945 6.32530470
13.72337120 7.84063395 7.11488370
4.88878960 7.64815845 7.06111425
5.50342620 8.22182250 8.61071250
5.75976500 9.18872100 7.13169285
7.51903720 3.81908310 8.36761140
8.33198460 5.29948410 8.98334355
6.67969580 4.87593075 9.53893875
7.48519380 8.03056515 4.80060765
8.27220400 6.42910095 4.96349715
6.49293840 6.53494800 4.78720395
10.90749580 8.38693965 7.78927350
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 349490. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1808. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 45.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1486
Maximum index for augmentation-charges 2253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 84
total energy-change (2. order) : 0.3672537E+03 (-0.9219107E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3739.15394402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27724695
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.03212415
eigenvalues EBANDS = -251.40830667
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 367.25367751 eV
energy without entropy = 367.28580165 energy(sigma->0) = 367.26438556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2867951E+03 (-0.2721159E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3739.15394402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27724695
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.04720597
eigenvalues EBANDS = -538.18834389
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 80.45855847 eV
energy without entropy = 80.50576444 energy(sigma->0) = 80.47429380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1689373E+03 (-0.1669155E+03)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3739.15394402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27724695
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -707.11645373
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.47876436 eV
energy without entropy = -88.42234540 energy(sigma->0) = -88.45995804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2329621E+02 (-0.2325173E+02)
number of electron 45.0000000 magnetization
augmentation part 45.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3739.15394402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27724695
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -730.41266352
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -111.77497416 eV
energy without entropy = -111.71855520 energy(sigma->0) = -111.75616784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6251541E+00 (-0.6245101E+00)
number of electron 45.0000035 magnetization
augmentation part 2.0860442 magnetization
Broyden mixing:
rms(total) = 0.18699E+01 rms(broyden)= 0.18677E+01
rms(prec ) = 0.20459E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3739.15394402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.27724695
PAW double counting = 1243.05329558 -1231.45038952
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -731.03781760
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.40012823 eV
energy without entropy = -112.34370928 energy(sigma->0) = -112.38132192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 86
total energy-change (2. order) : 0.1009654E+02 (-0.2575519E+01)
number of electron 45.0000029 magnetization
augmentation part 1.7773003 magnetization
Broyden mixing:
rms(total) = 0.91301E+00 rms(broyden)= 0.91274E+00
rms(prec ) = 0.97219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2904
1.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3834.21742941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.66751012
PAW double counting = 2004.53430241 -1993.94473332
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -630.25471846
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.30358828 eV
energy without entropy = -102.24716932 energy(sigma->0) = -102.28478196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1447981E+01 (-0.4025709E+00)
number of electron 45.0000028 magnetization
augmentation part 1.7274714 magnetization
Broyden mixing:
rms(total) = 0.44937E+00 rms(broyden)= 0.44927E+00
rms(prec ) = 0.47861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4892
1.2747 1.7038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3880.05976249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.35693048
PAW double counting = 2814.24686648 -2803.80229150
entropy T*S EENTRO = -0.05624145
eigenvalues EBANDS = -585.50900857
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.85560771 eV
energy without entropy = -100.79936626 energy(sigma->0) = -100.83686056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.4456494E+00 (-0.5290255E-01)
number of electron 45.0000028 magnetization
augmentation part 1.7097402 magnetization
Broyden mixing:
rms(total) = 0.20484E+00 rms(broyden)= 0.20462E+00
rms(prec ) = 0.23832E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3622
1.8558 1.4486 0.7824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3904.23796632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.79725589
PAW double counting = 3255.50776310 -3245.04771977
entropy T*S EENTRO = -0.07556252
eigenvalues EBANDS = -562.32162807
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.40995836 eV
energy without entropy = -100.33439584 energy(sigma->0) = -100.38477085
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2583209E-01 (-0.3262788E-01)
number of electron 45.0000028 magnetization
augmentation part 1.7536167 magnetization
Broyden mixing:
rms(total) = 0.12506E+00 rms(broyden)= 0.12478E+00
rms(prec ) = 0.15311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
2.2809 1.1332 1.1332 0.4744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3905.69844401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.05931531
PAW double counting = 3319.86126032 -3309.36240679
entropy T*S EENTRO = -0.05641567
eigenvalues EBANDS = -561.20699894
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.43579045 eV
energy without entropy = -100.37937478 energy(sigma->0) = -100.41698523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.7870368E-01 (-0.9146259E-02)
number of electron 45.0000028 magnetization
augmentation part 1.7397988 magnetization
Broyden mixing:
rms(total) = 0.80925E-01 rms(broyden)= 0.80900E-01
rms(prec ) = 0.10651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2417
2.1874 1.5032 0.9355 0.9355 0.6472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3915.81806534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.54643052
PAW double counting = 3412.93918097 -3402.47268890
entropy T*S EENTRO = -0.05101579
eigenvalues EBANDS = -551.46882756
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.35708677 eV
energy without entropy = -100.30607099 energy(sigma->0) = -100.34008151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4263251E-01 (-0.4162567E-02)
number of electron 45.0000028 magnetization
augmentation part 1.7231390 magnetization
Broyden mixing:
rms(total) = 0.29905E-01 rms(broyden)= 0.29730E-01
rms(prec ) = 0.42909E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
2.1265 2.1265 1.0834 0.9640 0.9640 0.6900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3920.94482584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.64915130
PAW double counting = 3404.30320541 -3393.83362890
entropy T*S EENTRO = -0.05703379
eigenvalues EBANDS = -546.39922177
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31445426 eV
energy without entropy = -100.25742047 energy(sigma->0) = -100.29544300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 78
total energy-change (2. order) : 0.2097964E-02 (-0.1321406E-02)
number of electron 45.0000028 magnetization
augmentation part 1.7371705 magnetization
Broyden mixing:
rms(total) = 0.61234E-01 rms(broyden)= 0.61174E-01
rms(prec ) = 0.79895E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4234
2.5368 2.5368 1.2929 1.0993 1.0993 0.6995 0.6995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3925.70626486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.75299160
PAW double counting = 3389.90965463 -3379.42016392
entropy T*S EENTRO = -0.04228664
eigenvalues EBANDS = -541.77418644
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31235630 eV
energy without entropy = -100.27006966 energy(sigma->0) = -100.29826075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.8742716E-01 (-0.1108105E+00)
number of electron 45.0000028 magnetization
augmentation part 1.6446407 magnetization
Broyden mixing:
rms(total) = 0.46699E+00 rms(broyden)= 0.46626E+00
rms(prec ) = 0.58799E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
2.5908 2.5908 1.1526 1.1386 0.8920 0.8920 0.7084 0.1092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3932.04541543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.86842316
PAW double counting = 3382.68378655 -3372.19790636
entropy T*S EENTRO = -0.06284029
eigenvalues EBANDS = -535.61373041
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.39978346 eV
energy without entropy = -100.33694317 energy(sigma->0) = -100.37883670
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) : 0.9694380E-01 (-0.2564407E-01)
number of electron 45.0000028 magnetization
augmentation part 1.6933109 magnetization
Broyden mixing:
rms(total) = 0.17915E+00 rms(broyden)= 0.17890E+00
rms(prec ) = 0.22545E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.9480 2.5468 1.3849 1.3849 0.9570 0.9570 0.8610 0.6399 0.1942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3931.25749673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.87459249
PAW double counting = 3380.33853062 -3369.85087219
entropy T*S EENTRO = -0.07925197
eigenvalues EBANDS = -536.29624122
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30283966 eV
energy without entropy = -100.22358770 energy(sigma->0) = -100.27642234
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1347275E-02 (-0.2729554E-02)
number of electron 45.0000028 magnetization
augmentation part 1.7262905 magnetization
Broyden mixing:
rms(total) = 0.17285E-01 rms(broyden)= 0.12961E-01
rms(prec ) = 0.18477E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4010
3.7482 2.4188 1.9110 1.2350 1.2350 0.9038 0.9038 0.8489 0.6049 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3932.11861713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.87962154
PAW double counting = 3379.90094685 -3369.40952650
entropy T*S EENTRO = -0.05429762
eigenvalues EBANDS = -535.47021341
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.30418694 eV
energy without entropy = -100.24988932 energy(sigma->0) = -100.28608773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1265026E-01 (-0.2041414E-03)
number of electron 45.0000028 magnetization
augmentation part 1.7290198 magnetization
Broyden mixing:
rms(total) = 0.30376E-01 rms(broyden)= 0.30214E-01
rms(prec ) = 0.37678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4900
4.6795 2.5224 1.7595 1.7595 0.8923 0.8923 1.0479 1.0479 0.9804 0.6085
0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3934.19610247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.90089927
PAW double counting = 3378.18163957 -3367.68913533
entropy T*S EENTRO = -0.05069239
eigenvalues EBANDS = -533.43134518
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.31683719 eV
energy without entropy = -100.26614480 energy(sigma->0) = -100.29993973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.8131342E-02 (-0.4719689E-03)
number of electron 45.0000028 magnetization
augmentation part 1.7104650 magnetization
Broyden mixing:
rms(total) = 0.77599E-01 rms(broyden)= 0.77455E-01
rms(prec ) = 0.98370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5714
5.3464 2.7728 2.3520 1.4608 0.8779 0.8779 1.1581 1.1581 1.1727 0.8624
0.6173 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.73144005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.90449693
PAW double counting = 3374.80494921 -3364.31222793
entropy T*S EENTRO = -0.07016404
eigenvalues EBANDS = -531.88848199
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32496854 eV
energy without entropy = -100.25480450 energy(sigma->0) = -100.30158052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1242276E-02 (-0.8738731E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7149068 magnetization
Broyden mixing:
rms(total) = 0.51788E-01 rms(broyden)= 0.51787E-01
rms(prec ) = 0.65298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5605
5.9207 2.9774 2.3388 1.4974 1.2680 0.8623 0.8623 1.0903 0.9417 0.9417
0.6094 0.7770 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.88160890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.90032761
PAW double counting = 3376.35380473 -3365.86119080
entropy T*S EENTRO = -0.06620168
eigenvalues EBANDS = -531.73924111
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32621081 eV
energy without entropy = -100.26000914 energy(sigma->0) = -100.30414359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.7410409E-03 (-0.9224661E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7232919 magnetization
Broyden mixing:
rms(total) = 0.41760E-02 rms(broyden)= 0.33197E-02
rms(prec ) = 0.43209E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6857
6.7413 3.4097 2.2331 2.2331 1.3151 1.3151 1.0315 1.0315 0.8805 0.8805
0.8582 0.8582 0.6124 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.85755815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89730754
PAW double counting = 3377.06916239 -3366.57637477
entropy T*S EENTRO = -0.05747499
eigenvalues EBANDS = -531.76991320
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32695185 eV
energy without entropy = -100.26947686 energy(sigma->0) = -100.30779352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2801800E-02 (-0.1171095E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7249275 magnetization
Broyden mixing:
rms(total) = 0.70482E-02 rms(broyden)= 0.69768E-02
rms(prec ) = 0.88162E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7102
7.1903 3.7639 2.2586 2.2586 1.4142 1.4142 1.0265 1.0265 0.8951 0.8951
0.6131 0.9159 0.9159 0.8648 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.87421058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89320613
PAW double counting = 3377.34185079 -3366.84916393
entropy T*S EENTRO = -0.05546362
eigenvalues EBANDS = -531.75387177
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.32975365 eV
energy without entropy = -100.27429003 energy(sigma->0) = -100.31126578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1158655E-02 ( 0.2992545E-05)
number of electron 45.0000028 magnetization
augmentation part 1.7237004 magnetization
Broyden mixing:
rms(total) = 0.71058E-03 rms(broyden)= 0.68964E-03
rms(prec ) = 0.98048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8221
7.9317 4.5151 2.5896 2.5896 1.5815 1.3365 1.3365 1.0192 1.0192 0.8995
0.8995 0.6131 0.8875 0.8875 0.8473 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.93177636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89117091
PAW double counting = 3377.49351142 -3367.00080059
entropy T*S EENTRO = -0.05702412
eigenvalues EBANDS = -531.69389290
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33091231 eV
energy without entropy = -100.27388819 energy(sigma->0) = -100.31190427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.5650000E-03 ( 0.8133644E-05)
number of electron 45.0000028 magnetization
augmentation part 1.7238180 magnetization
Broyden mixing:
rms(total) = 0.29661E-03 rms(broyden)= 0.29637E-03
rms(prec ) = 0.42647E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
8.2902 4.9502 2.8151 2.4594 1.8729 1.4436 1.2807 1.0228 1.0228 0.8993
0.8993 1.0074 1.0074 0.6131 0.8651 0.8651 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.93575918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89015999
PAW double counting = 3377.17738975 -3366.68463568
entropy T*S EENTRO = -0.05689574
eigenvalues EBANDS = -531.68963578
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33147731 eV
energy without entropy = -100.27458157 energy(sigma->0) = -100.31251206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1783336E-03 ( 0.1130846E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237864 magnetization
Broyden mixing:
rms(total) = 0.23068E-03 rms(broyden)= 0.23057E-03
rms(prec ) = 0.31992E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8717
8.4813 5.2174 2.9096 2.5124 2.2826 1.3420 1.3420 1.3019 1.0140 1.0140
0.9006 0.9006 0.6131 0.9737 0.9737 0.8560 0.8560 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94104704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89038466
PAW double counting = 3377.10648903 -3366.61382493
entropy T*S EENTRO = -0.05687954
eigenvalues EBANDS = -531.68467715
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33165564 eV
energy without entropy = -100.27477611 energy(sigma->0) = -100.31269580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9452998E-04 ( 0.1167418E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237284 magnetization
Broyden mixing:
rms(total) = 0.21695E-03 rms(broyden)= 0.21623E-03
rms(prec ) = 0.29182E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9077
8.6419 5.6099 3.2773 2.4171 2.4171 1.6264 1.6264 1.0210 1.0210 0.8997
0.8997 1.2190 1.0536 1.0536 0.6131 0.9361 0.8568 0.8568 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94200163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89017712
PAW double counting = 3377.06667046 -3366.57394037
entropy T*S EENTRO = -0.05695595
eigenvalues EBANDS = -531.68359912
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33175017 eV
energy without entropy = -100.27479422 energy(sigma->0) = -100.31276485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3774392E-04 ( 0.1185456E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7235353 magnetization
Broyden mixing:
rms(total) = 0.13810E-02 rms(broyden)= 0.13795E-02
rms(prec ) = 0.17507E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9281
8.8183 5.8212 3.7138 2.7232 2.3343 1.8991 1.3290 1.3290 1.1656 1.1656
1.0250 1.0250 0.8992 0.8992 0.6131 0.9031 0.9031 0.9176 0.8775 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94715812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010874
PAW double counting = 3377.07385340 -3366.58110455
entropy T*S EENTRO = -0.05720217
eigenvalues EBANDS = -531.67818455
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33178792 eV
energy without entropy = -100.27458575 energy(sigma->0) = -100.31272053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1742482E-04 ( 0.1196405E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7235965 magnetization
Broyden mixing:
rms(total) = 0.98876E-03 rms(broyden)= 0.98873E-03
rms(prec ) = 0.12487E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9695
8.9017 6.1953 4.2385 2.6138 2.6138 2.0614 1.4296 1.3838 1.3838 1.0237
1.0237 0.8987 0.8987 1.1427 1.1427 0.6131 0.9254 0.9254 0.8722 0.8722
0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94758924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009880
PAW double counting = 3377.05673429 -3366.56401583
entropy T*S EENTRO = -0.05711752
eigenvalues EBANDS = -531.67781516
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33180534 eV
energy without entropy = -100.27468782 energy(sigma->0) = -100.31276617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1110671E-04 ( 0.1196853E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237428 magnetization
Broyden mixing:
rms(total) = 0.16384E-03 rms(broyden)= 0.15798E-03
rms(prec ) = 0.19956E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9919
9.0204 6.3287 4.6038 2.9246 2.5514 2.2803 1.7127 1.2778 1.2778 1.2098
1.2098 1.0285 1.0285 0.8986 0.8986 1.0625 1.0625 0.6131 0.8867 0.8867
0.8591 0.2001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94511661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89008595
PAW double counting = 3377.06667704 -3366.57396127
entropy T*S EENTRO = -0.05694606
eigenvalues EBANDS = -531.68045483
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33181645 eV
energy without entropy = -100.27487039 energy(sigma->0) = -100.31283443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4638869E-05 ( 0.1199938E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237728 magnetization
Broyden mixing:
rms(total) = 0.25768E-04 rms(broyden)= 0.19170E-04
rms(prec ) = 0.26781E-04
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0290
9.1092 6.7386 4.9104 3.0882 2.6386 2.4810 1.7029 1.7029 0.2001 1.3653
1.3653 1.0268 1.0268 0.8987 0.8987 0.6131 1.1172 1.1172 1.0159 1.0159
0.8804 0.8804 0.8737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94466172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89008137
PAW double counting = 3377.06616862 -3366.57346100
entropy T*S EENTRO = -0.05691161
eigenvalues EBANDS = -531.68093608
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182109 eV
energy without entropy = -100.27490947 energy(sigma->0) = -100.31285055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.2417243E-05 ( 0.1200229E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237775 magnetization
Broyden mixing:
rms(total) = 0.44409E-04 rms(broyden)= 0.44137E-04
rms(prec ) = 0.55542E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0498
9.1609 7.0635 5.1269 3.5302 2.7111 2.3727 1.8715 1.8715 0.2001 1.3509
1.3509 1.0276 1.0276 0.8987 0.8987 0.6131 1.1978 1.1978 1.0697 1.0697
0.8955 0.8955 0.8848 0.9076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94482385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009975
PAW double counting = 3377.06292882 -3366.57022063
entropy T*S EENTRO = -0.05690569
eigenvalues EBANDS = -531.68080123
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182350 eV
energy without entropy = -100.27491781 energy(sigma->0) = -100.31285494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.8855598E-06 ( 0.1200509E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237889 magnetization
Broyden mixing:
rms(total) = 0.10755E-03 rms(broyden)= 0.10746E-03
rms(prec ) = 0.13553E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0477
9.1611 7.3129 5.2221 3.7187 2.7517 2.4286 2.3079 1.7140 0.2001 1.3489
1.3489 1.3288 1.3288 1.0266 1.0266 0.8987 0.8987 0.6131 1.0415 1.0415
0.9110 0.9110 0.8963 0.8776 0.8776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94430616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010051
PAW double counting = 3377.06482612 -3366.57211389
entropy T*S EENTRO = -0.05689230
eigenvalues EBANDS = -531.68133800
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182439 eV
energy without entropy = -100.27493209 energy(sigma->0) = -100.31286029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.5986933E-06 ( 0.1200581E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237797 magnetization
Broyden mixing:
rms(total) = 0.59650E-04 rms(broyden)= 0.59630E-04
rms(prec ) = 0.75495E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0550
9.2114 7.4657 5.3944 3.9151 2.6993 2.6993 2.2992 1.8261 1.8261 0.2001
1.3450 1.3450 1.0275 1.0275 0.8987 0.8987 0.6131 1.1290 1.1290 0.9519
0.9519 0.9878 0.9878 0.8773 0.8773 0.8471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010834
PAW double counting = 3377.06516590 -3366.57245394
entropy T*S EENTRO = -0.05690195
eigenvalues EBANDS = -531.68117094
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182499 eV
energy without entropy = -100.27492304 energy(sigma->0) = -100.31285767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.3208081E-06 ( 0.1200616E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237712 magnetization
Broyden mixing:
rms(total) = 0.89041E-05 rms(broyden)= 0.84252E-05
rms(prec ) = 0.11025E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0824
9.2486 7.6444 5.6135 4.2111 2.8360 2.8360 2.2161 2.2161 1.9642 0.2001
1.3481 1.3481 1.0275 1.0275 0.8987 0.8987 0.6131 1.2215 1.2215 1.1157
1.1157 0.9659 0.9659 0.8792 0.8792 0.8566 0.8566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94453490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010206
PAW double counting = 3377.06440085 -3366.57168843
entropy T*S EENTRO = -0.05691250
eigenvalues EBANDS = -531.68109171
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182531 eV
energy without entropy = -100.27491281 energy(sigma->0) = -100.31285447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.1674691E-06 ( 0.1200639E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237690 magnetization
Broyden mixing:
rms(total) = 0.63517E-05 rms(broyden)= 0.62220E-05
rms(prec ) = 0.75639E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0843
9.2767 7.7787 5.7768 4.4876 3.1958 2.6004 2.2554 2.2554 0.2001 1.6214
1.5574 1.5574 1.3150 1.3150 1.0278 1.0278 0.8987 0.8987 1.1898 1.1898
0.6131 0.9561 0.9561 0.8934 0.8934 0.8715 0.8715 0.8784
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94453270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009906
PAW double counting = 3377.06367216 -3366.57096061
entropy T*S EENTRO = -0.05691532
eigenvalues EBANDS = -531.68108740
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182548 eV
energy without entropy = -100.27491015 energy(sigma->0) = -100.31285370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1112103E-06 ( 0.1200575E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237707 magnetization
Broyden mixing:
rms(total) = 0.27848E-05 rms(broyden)= 0.27718E-05
rms(prec ) = 0.31978E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0146
9.2783 7.7794 5.7779 4.4865 3.2003 2.6130 2.2303 2.2303 1.7192 1.5157
1.5157 0.2001 1.3083 1.3083 1.0278 1.0278 0.8987 0.8987 1.1959 1.1959
0.6131 0.9508 0.9508 0.8990 0.8990 0.8808 0.8734 0.8734 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94452445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010018
PAW double counting = 3377.06291764 -3366.57020608
entropy T*S EENTRO = -0.05691402
eigenvalues EBANDS = -531.68109818
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182559 eV
energy without entropy = -100.27491156 energy(sigma->0) = -100.31285425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.8053121E-08 ( 0.1200666E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237698 magnetization
Broyden mixing:
rms(total) = 0.10609E-05 rms(broyden)= 0.10440E-05
rms(prec ) = 0.14129E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9884
9.2759 7.8469 5.8046 4.5757 3.2624 2.4875 2.4875 2.1090 1.7693 1.7693
0.2001 1.3429 1.3429 1.0277 1.0277 1.3043 0.8987 0.8987 1.1578 1.1578
0.6131 0.9801 0.9801 0.8884 0.8607 0.8607 0.8662 0.8662 0.4948 0.4948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94454410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010116
PAW double counting = 3377.06300721 -3366.57029592
entropy T*S EENTRO = -0.05691428
eigenvalues EBANDS = -531.68107900
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182559 eV
energy without entropy = -100.27491132 energy(sigma->0) = -100.31285417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.3359582E-07 ( 0.1200723E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237699 magnetization
Broyden mixing:
rms(total) = 0.83719E-06 rms(broyden)= 0.83526E-06
rms(prec ) = 0.11477E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0079
9.2868 7.9668 5.9930 4.8194 3.4821 2.6959 2.4446 2.1192 2.1192 1.8946
0.2001 1.3863 1.3863 1.0278 1.0278 0.8987 0.8987 1.1476 1.1476 1.1609
1.1609 0.6131 0.9735 0.9735 0.8954 0.8954 0.8722 0.8722 0.6998 0.6998
0.4847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94451355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89010031
PAW double counting = 3377.06311373 -3366.57040205
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68110916
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182563 eV
energy without entropy = -100.27491140 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.3797891E-07 ( 0.1200730E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237698 magnetization
Broyden mixing:
rms(total) = 0.11902E-05 rms(broyden)= 0.11896E-05
rms(prec ) = 0.13772E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0076
9.3029 8.0619 6.2115 4.9610 3.6347 2.7843 2.4310 2.2108 2.2108 1.8027
0.2001 1.4128 1.4128 1.0280 1.0280 1.2060 1.2060 1.2425 1.2425 0.8987
0.8987 0.9769 0.9769 0.6131 0.8992 0.8992 0.8659 0.8659 0.7943 0.7943
0.5845 0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009940
PAW double counting = 3377.06324228 -3366.57053064
entropy T*S EENTRO = -0.05691431
eigenvalues EBANDS = -531.68113909
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182567 eV
energy without entropy = -100.27491136 energy(sigma->0) = -100.31285423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 56
total energy-change (2. order) :-0.6559503E-08 ( 0.1200735E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237698 magnetization
Broyden mixing:
rms(total) = 0.10241E-05 rms(broyden)= 0.10237E-05
rms(prec ) = 0.12016E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9855
9.3107 8.0870 6.2581 4.9784 3.6478 2.7804 2.5306 2.1625 2.1625 1.8316
0.2001 1.4057 1.4057 1.2933 1.2933 1.1276 1.1276 1.0276 1.0276 0.8987
0.8987 1.1374 1.1374 0.6131 0.9156 0.9156 0.8979 0.8979 0.8785 0.8785
0.7357 0.5296 0.5296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009907
PAW double counting = 3377.06326638 -3366.57055488
entropy T*S EENTRO = -0.05691436
eigenvalues EBANDS = -531.68114862
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182567 eV
energy without entropy = -100.27491131 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.4051344E-08 ( 0.1200737E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237699 magnetization
Broyden mixing:
rms(total) = 0.50728E-06 rms(broyden)= 0.50488E-06
rms(prec ) = 0.59502E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9754
9.2973 8.1537 6.3259 5.0677 3.7085 2.7097 2.7097 2.2861 1.9142 1.9142
1.3166 1.3166 1.3721 1.3721 1.2847 1.2847 1.2177 1.2177 1.0278 1.0278
0.2001 0.8987 0.8987 0.9808 0.9808 0.8967 0.8967 0.8713 0.8713 0.6131
0.6458 0.6458 0.6191 0.6191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009941
PAW double counting = 3377.06345007 -3366.57073880
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68115057
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491142 energy(sigma->0) = -100.31285426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.2703928E-08 ( 0.1200741E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.94785E-06 rms(broyden)= 0.94636E-06
rms(prec ) = 0.11872E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9971
9.3275 8.2695 6.5347 5.2136 3.9824 2.7337 2.7337 2.6056 2.1331 1.7842
1.7842 1.5469 1.5469 1.3581 1.3581 0.2001 1.0277 1.0277 0.8987 0.8987
1.1540 1.1540 1.1578 0.6131 0.9192 0.9192 0.9329 0.8602 0.8602 0.8649
0.8649 0.7732 0.7732 0.5441 0.5441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94446954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009946
PAW double counting = 3377.06345427 -3366.57074315
entropy T*S EENTRO = -0.05691408
eigenvalues EBANDS = -531.68115196
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491160 energy(sigma->0) = -100.31285432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 48
total energy-change (2. order) :-0.2468141E-08 ( 0.1200744E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237698 magnetization
Broyden mixing:
rms(total) = 0.62249E-06 rms(broyden)= 0.61916E-06
rms(prec ) = 0.70970E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9841
9.3279 8.3432 6.6505 5.2905 4.0872 3.0137 2.8379 2.5991 2.0687 1.6736
1.6736 1.7108 1.7108 1.3535 1.3535 0.2001 1.2727 1.0278 1.0278 1.1368
1.1368 0.8987 0.8987 0.8822 0.8822 0.9235 0.9235 0.9342 0.8671 0.8671
0.8007 0.8007 0.6131 0.5550 0.5550 0.5287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009998
PAW double counting = 3377.06339625 -3366.57068541
entropy T*S EENTRO = -0.05691434
eigenvalues EBANDS = -531.68113830
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491135 energy(sigma->0) = -100.31285424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1018634E-09 ( 0.1200745E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237698 magnetization
Broyden mixing:
rms(total) = 0.73915E-06 rms(broyden)= 0.73838E-06
rms(prec ) = 0.88906E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9341
9.3276 8.3512 6.6572 5.3042 4.0920 3.0504 2.7612 2.6197 2.0367 1.6521
1.6521 1.7371 1.7371 0.1347 1.3535 1.3535 0.2001 1.2657 1.0278 1.0278
1.1432 1.1432 0.8987 0.8987 0.8541 0.8541 0.9227 0.9227 0.9306 0.8650
0.8650 0.8344 0.8344 0.6131 0.5553 0.5553 0.5307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009989
PAW double counting = 3377.06337246 -3366.57066164
entropy T*S EENTRO = -0.05691439
eigenvalues EBANDS = -531.68113898
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491129 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.2489742E-09 ( 0.1200739E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.99282E-06 rms(broyden)= 0.97978E-06
rms(prec ) = 0.10972E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8838
9.3263 8.3544 6.6615 5.3130 4.0949 3.0897 2.6679 2.6679 2.0091 1.6262
1.6262 1.7648 1.7648 1.3584 1.3584 0.0882 0.0716 0.2001 1.2675 1.0278
1.0278 1.1477 1.1477 0.8987 0.8987 0.9234 0.9234 0.9280 0.8668 0.8668
0.8624 0.8624 0.6131 0.8143 0.8143 0.5552 0.5552 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009987
PAW double counting = 3377.06336537 -3366.57065454
entropy T*S EENTRO = -0.05691439
eigenvalues EBANDS = -531.68113937
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491129 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.4313279E-09 ( 0.1200755E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.76816E-06 rms(broyden)= 0.76681E-06
rms(prec ) = 0.90668E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8370
9.3261 8.3565 6.6619 5.3128 4.0934 3.0947 2.6659 2.6659 2.0158 1.7593
1.7593 1.6142 1.6142 1.3605 1.3605 1.2683 1.0278 1.0278 1.1463 1.1463
0.8987 0.8987 0.2001 0.9231 0.9231 0.9269 0.8672 0.8672 0.8594 0.8594
0.8190 0.8190 0.6131 0.1517 0.0557 0.0322 0.5549 0.5549 0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009986
PAW double counting = 3377.06336066 -3366.57064982
entropy T*S EENTRO = -0.05691439
eigenvalues EBANDS = -531.68113951
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491129 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.1348326E-09 ( 0.1200766E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.89504E-06 rms(broyden)= 0.89392E-06
rms(prec ) = 0.10132E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7917
9.3252 8.3578 6.6619 5.3143 4.0934 3.0950 2.6641 2.6641 2.0207 1.7582
1.7582 1.6106 1.6106 1.3615 1.3615 1.2685 1.0278 1.0278 1.1467 1.1467
0.8987 0.8987 0.9231 0.9231 0.9279 0.8672 0.8672 0.8597 0.8597 0.8193
0.8193 0.6131 0.2001 0.1602 0.0566 0.0255 0.0255 0.5545 0.5545 0.5386
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009986
PAW double counting = 3377.06336012 -3366.57064930
entropy T*S EENTRO = -0.05691438
eigenvalues EBANDS = -531.68113952
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491130 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.8460574E-09 ( 0.1200776E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.87076E-06 rms(broyden)= 0.86996E-06
rms(prec ) = 0.97384E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7486
9.3253 8.3577 6.6620 5.3144 4.0933 3.0928 2.6645 2.6645 2.0207 1.7590
1.7590 1.6098 1.6098 1.3615 1.3615 1.2684 1.0278 1.0278 1.1466 1.1466
0.8987 0.8987 0.9232 0.9232 0.9279 0.8672 0.8672 0.8593 0.8593 0.8199
0.8199 0.6131 0.2001 0.1564 0.0571 0.0149 0.0337 0.0337 0.5544 0.5544
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009984
PAW double counting = 3377.06336085 -3366.57065003
entropy T*S EENTRO = -0.05691437
eigenvalues EBANDS = -531.68114055
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491131 energy(sigma->0) = -100.31285423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1812168E-09 ( 0.1200810E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.85624E-06 rms(broyden)= 0.85580E-06
rms(prec ) = 0.96419E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7118
9.3249 8.3638 6.6644 5.3170 4.0889 3.0990 2.6570 2.6570 2.0142 1.7631
1.7631 1.6164 1.6164 1.3602 1.3602 1.2674 1.0278 1.0278 1.1483 1.1483
0.8987 0.8987 0.9214 0.9214 0.9299 0.8662 0.8662 0.8625 0.8625 0.8158
0.8158 0.6131 0.2139 0.2001 0.0516 0.0583 0.0583 0.0521 0.0521 0.5555
0.5555 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009984
PAW double counting = 3377.06336126 -3366.57065044
entropy T*S EENTRO = -0.05691437
eigenvalues EBANDS = -531.68114049
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491131 energy(sigma->0) = -100.31285423
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.1277840E-09 ( 0.1200834E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.96354E-06 rms(broyden)= 0.96282E-06
rms(prec ) = 0.10723E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6760
9.3278 8.3691 6.6785 5.3234 4.1044 3.0981 2.6544 2.6544 1.9849 1.7983
1.7983 1.5932 1.5932 1.3633 1.3633 1.0278 1.0278 1.2544 1.1524 1.1524
0.8987 0.8987 0.8660 0.8660 0.9211 0.9211 0.9311 0.8655 0.8655 0.8163
0.8163 0.6131 0.2363 0.2001 0.0478 0.0745 0.0745 0.0659 0.0659 0.0589
0.5548 0.5548 0.5365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009984
PAW double counting = 3377.06336134 -3366.57065052
entropy T*S EENTRO = -0.05691438
eigenvalues EBANDS = -531.68114033
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491131 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.6089067E-09 ( 0.1200859E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.84415E-06 rms(broyden)= 0.84303E-06
rms(prec ) = 0.99140E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
9.3274 8.3697 6.6776 5.3230 4.1019 3.0993 2.6528 2.6528 1.9870 1.7979
1.7979 1.5927 1.5927 1.3640 1.3640 1.2556 1.0278 1.0278 1.1533 1.1533
0.8987 0.8987 0.9202 0.9202 0.9321 0.8652 0.8652 0.8685 0.8685 0.8142
0.8142 0.6131 0.2287 0.2001 0.0808 0.0808 0.0475 0.0653 0.0653 0.0474
0.0474 0.5546 0.5546 0.5361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009984
PAW double counting = 3377.06336176 -3366.57065094
entropy T*S EENTRO = -0.05691440
eigenvalues EBANDS = -531.68113964
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491128 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.2921752E-09 ( 0.1200882E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.95006E-06 rms(broyden)= 0.94969E-06
rms(prec ) = 0.10921E-05
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6862
9.3161 8.4077 6.6103 5.3504 4.0251 2.9777 2.9777 2.3105 1.9160 1.9160
1.5676 1.5676 1.7383 1.3102 1.3102 1.1801 1.1801 0.9020 0.9020 1.1666
1.0894 0.9106 0.9106 0.9097 0.9097 0.7511 0.7511 0.5975 0.5975 0.4853
0.1758 0.1131 0.1131 0.0462 0.0809 0.0809 0.1005 0.0657 0.0657 0.0622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94448168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009984
PAW double counting = 3377.06336212 -3366.57065131
entropy T*S EENTRO = -0.05691440
eigenvalues EBANDS = -531.68113958
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491128 energy(sigma->0) = -100.31285422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.4317826E-09 ( 0.1200903E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.86237E-06 rms(broyden)= 0.85906E-06
rms(prec ) = 0.89999E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
9.3255 8.4220 6.7228 5.3875 4.1076 2.9412 2.9412 2.3203 2.0231 2.0231
1.5171 1.5171 1.6492 1.3184 1.3184 1.1562 1.1562 1.1723 0.9006 0.9006
0.9445 0.9445 0.9392 0.9392 0.9152 0.8170 0.8170 0.6362 0.6362 0.4868
0.1396 0.1742 0.1742 0.0941 0.0941 0.0461 0.0834 0.0834 0.1037 0.0547
0.0820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009980
PAW double counting = 3377.06337766 -3366.57066682
entropy T*S EENTRO = -0.05691424
eigenvalues EBANDS = -531.68114433
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491145 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1145509E-08 ( 0.1200928E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.65681E-06 rms(broyden)= 0.65396E-06
rms(prec ) = 0.69793E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6264
9.3357 8.4355 6.7445 5.3942 4.1141 2.9583 2.9583 2.2946 2.0114 2.0114
1.6831 1.4840 1.4840 1.3343 1.3343 1.1738 1.1176 1.1176 1.0443 1.0443
0.8629 0.8629 0.9435 0.9435 0.9106 0.8090 0.8090 0.6519 0.6519 0.4842
0.1277 0.1843 0.1843 0.0946 0.0946 0.0461 0.1282 0.1282 0.0961 0.0834
0.0834 0.0541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009972
PAW double counting = 3377.06334545 -3366.57063459
entropy T*S EENTRO = -0.05691422
eigenvalues EBANDS = -531.68114571
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491146 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1916760E-09 ( 0.1200958E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.69240E-06 rms(broyden)= 0.68703E-06
rms(prec ) = 0.72651E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5932
9.3396 8.4327 6.7670 5.4028 4.1473 2.9952 2.9952 2.2848 2.0100 2.0100
1.5037 1.5037 1.5910 1.2370 1.2370 1.2384 1.2384 1.0130 1.0130 1.1768
0.8470 0.8470 0.9282 0.9282 0.9020 0.8236 0.8236 0.6738 0.6738 0.4843
0.1244 0.1691 0.1691 0.0962 0.0962 0.0461 0.1515 0.1515 0.0871 0.0871
0.0541 0.1087 0.0966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009970
PAW double counting = 3377.06334110 -3366.57063019
entropy T*S EENTRO = -0.05691422
eigenvalues EBANDS = -531.68114576
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491146 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) : 0.6780283E-09 ( 0.1200971E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.85560E-06 rms(broyden)= 0.85419E-06
rms(prec ) = 0.90158E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5621
9.3397 8.4413 6.7926 5.4174 4.1786 3.1033 2.8941 2.2852 2.0003 2.0003
1.6594 1.4642 1.4642 1.3105 1.3105 1.1806 1.1806 1.0134 1.0134 1.1767
0.8324 0.8324 0.9262 0.9262 0.8911 0.8911 0.7944 0.6831 0.6831 0.4802
0.1220 0.1475 0.1475 0.0983 0.0983 0.0461 0.1373 0.1373 0.1573 0.1573
0.0951 0.0842 0.0842 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009967
PAW double counting = 3377.06334399 -3366.57063305
entropy T*S EENTRO = -0.05691422
eigenvalues EBANDS = -531.68114653
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182568 eV
energy without entropy = -100.27491146 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.5870788E-09 ( 0.1200992E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.86134E-06 rms(broyden)= 0.86021E-06
rms(prec ) = 0.93808E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5399
8.9540 8.0213 6.3902 5.0190 3.9888 2.9650 2.6508 2.2255 2.0467 2.0467
1.4892 1.4892 1.3839 1.3839 1.4848 1.3252 0.9466 0.9466 0.9157 0.9157
0.7644 0.7644 0.7240 0.7240 0.4521 0.1144 0.1668 0.1668 0.1015 0.1015
0.0481 0.1161 0.1161 0.1193 0.1193 0.1164 0.0813 0.0813 0.0531 0.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009965
PAW double counting = 3377.06334273 -3366.57063182
entropy T*S EENTRO = -0.05691418
eigenvalues EBANDS = -531.68114777
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491151 energy(sigma->0) = -100.31285429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.1359695E-09 ( 0.1201012E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.69323E-06 rms(broyden)= 0.69236E-06
rms(prec ) = 0.72925E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5036
8.9529 8.0213 6.3905 5.0185 3.9939 2.9659 2.6545 2.2174 2.0419 2.0419
1.4973 1.4973 1.4864 1.3791 1.3791 1.3251 0.9392 0.9392 0.9178 0.9178
0.7455 0.7455 0.7324 0.7324 0.4470 0.1237 0.1778 0.1778 0.1261 0.1261
0.1024 0.1024 0.0472 0.1260 0.1260 0.0308 0.0792 0.0792 0.1049 0.0534
0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334297 -3366.57063207
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68114675
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491146 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.5752554E-10 ( 0.1201028E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.76361E-06 rms(broyden)= 0.76297E-06
rms(prec ) = 0.80518E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
8.9533 8.0337 6.3931 5.0272 4.0011 2.9571 2.6480 2.2396 2.0212 2.0212
1.4880 1.4880 1.3969 1.3969 1.4808 1.3135 0.9364 0.9364 0.9221 0.9221
0.7687 0.7687 0.7037 0.7037 0.4570 0.1899 0.1899 0.1245 0.1248 0.1248
0.0472 0.0924 0.0924 0.1111 0.1102 0.1102 0.0904 0.0904 0.0824 0.0824
0.0222 0.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334204 -3366.57063115
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68114664
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491145 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.8844836E-10 ( 0.1201049E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.62567E-06 rms(broyden)= 0.62399E-06
rms(prec ) = 0.65842E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4387
8.9970 8.0551 6.3996 5.0444 4.0217 2.9610 2.6499 2.2403 2.0139 2.0139
1.4841 1.4841 1.5041 1.3922 1.3922 1.3070 0.9293 0.9293 0.9266 0.9266
0.7875 0.7875 0.6793 0.6793 0.4803 0.1245 0.1884 0.1884 0.1318 0.1318
0.0474 0.0868 0.0868 0.0028 0.1033 0.1033 0.1134 0.1134 0.1110 0.0817
0.0817 0.0268 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334265 -3366.57063176
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68114664
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491145 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 40
total energy-change (2. order) :-0.5024958E-10 ( 0.1201069E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.71640E-06 rms(broyden)= 0.71573E-06
rms(prec ) = 0.75747E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4061
9.0047 8.0587 6.4138 5.0487 4.0441 2.9762 2.6464 2.2463 1.9949 1.9949
1.5019 1.5019 1.4073 1.4073 1.4513 1.3119 0.9107 0.9107 0.9247 0.9247
0.7892 0.7892 0.6787 0.6787 0.4801 0.1831 0.1831 0.1236 0.1347 0.1347
0.0865 0.0865 0.0469 0.1186 0.1186 0.0096 0.0954 0.0875 0.0875 0.0771
0.0771 0.0333 0.0333 0.0543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334167 -3366.57063078
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68114665
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491145 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 38
total energy-change (2. order) :-0.7094059E-10 ( 0.1201085E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.64751E-06 rms(broyden)= 0.64691E-06
rms(prec ) = 0.68215E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
8.6578 6.8840 4.5821 3.5495 2.8771 2.3222 2.3222 1.8410 1.7509 1.7509
1.4125 1.4125 1.3986 0.9363 0.9363 0.9855 0.7836 0.7836 0.5207 0.5207
0.1253 0.1754 0.1754 0.1266 0.1266 0.1076 0.1076 0.1445 0.1445 0.0468
0.0141 0.0141 0.0581 0.0581 0.0838 0.0838 0.0944 0.0780 0.0302 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334366 -3366.57063276
entropy T*S EENTRO = -0.05691423
eigenvalues EBANDS = -531.68114665
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491145 energy(sigma->0) = -100.31285428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.8910774E-09 ( 0.1201103E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237699 magnetization
Broyden mixing:
rms(total) = 0.81352E-06 rms(broyden)= 0.81222E-06
rms(prec ) = 0.86051E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
8.6568 6.8841 4.5887 3.5527 2.8807 2.3225 2.3225 1.8372 1.7557 1.7557
1.4094 1.4094 1.4103 0.9349 0.9349 0.9850 0.7859 0.7859 0.5226 0.5226
0.1776 0.1776 0.1285 0.1325 0.1325 0.0938 0.0938 0.1321 0.1321 0.0456
0.1042 0.0918 0.0918 0.0650 0.0650 0.0715 0.0715 0.0507 0.0287 0.0236
0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009966
PAW double counting = 3377.06334491 -3366.57063398
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114559
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491142 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1762146E-09 ( 0.1201120E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.78289E-06 rms(broyden)= 0.78118E-06
rms(prec ) = 0.80970E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
8.6588 6.8832 4.5867 3.5589 2.8837 2.3094 2.3094 1.7711 1.7711 1.8327
1.3978 1.3978 1.4425 0.9470 0.9470 0.9912 0.7847 0.7847 0.5213 0.5213
0.1901 0.1901 0.1183 0.1059 0.1687 0.1687 0.1205 0.1205 0.1115 0.1115
0.0474 0.0351 0.0154 0.0615 0.0615 0.0836 0.0836 0.0289 0.0956 0.0566
0.0677 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009966
PAW double counting = 3377.06334413 -3366.57063321
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114550
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491142 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.1268745E-09 ( 0.1201140E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.79503E-06 rms(broyden)= 0.79451E-06
rms(prec ) = 0.82500E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
8.6536 6.8831 4.5959 3.5634 2.8930 2.3073 2.3073 1.7618 1.7618 1.8295
1.4388 1.4388 1.4432 0.9392 0.9392 0.9685 0.7849 0.7849 0.5203 0.5203
0.1924 0.1924 0.1757 0.1757 0.1272 0.1248 0.1248 0.1089 0.1089 0.0813
0.0813 0.0925 0.0925 0.0835 0.0835 0.0620 0.0620 0.0473 0.0324 0.0162
0.0292 0.0528 0.0528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06333683 -3366.57062591
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114578
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.1905391E-09 ( 0.1201152E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.82804E-06 rms(broyden)= 0.82678E-06
rms(prec ) = 0.85373E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1039
8.6524 6.8844 4.5968 3.5632 2.8947 2.3066 2.3066 1.7586 1.7586 1.8240
1.4369 1.4369 1.4491 0.9461 0.9461 0.9672 0.7843 0.7843 0.5156 0.5156
0.1927 0.1927 0.1758 0.1758 0.1271 0.1261 0.1261 0.1115 0.1115 0.0730
0.0615 0.0615 0.0421 0.0421 0.0941 0.0941 0.0826 0.0826 0.0628 0.0628
0.0286 0.0516 0.0516 0.0125
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009962
PAW double counting = 3377.06334070 -3366.57062977
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114575
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.2708020E-09 ( 0.1201171E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.80425E-06 rms(broyden)= 0.80358E-06
rms(prec ) = 0.83796E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8273
7.7400 4.6455 2.7914 2.4367 1.7797 1.7797 1.6745 1.4423 1.4423 1.0836
1.0836 0.8665 0.8665 0.5770 0.5770 0.1730 0.1730 0.1482 0.1482 0.1549
0.1549 0.1233 0.1031 0.1031 0.0984 0.0984 0.1095 0.1095 0.0559 0.0836
0.0836 0.0815 0.0579 0.0579 0.0225 0.0225 0.0193 0.0465 0.0465 0.0322
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06334082 -3366.57062989
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114573
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1957687E-09 ( 0.1201191E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.78826E-06 rms(broyden)= 0.77462E-06
rms(prec ) = 0.80805E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8084
7.7398 4.6468 2.7888 2.4376 1.7864 1.7864 1.6772 1.4494 1.4494 1.0755
1.0755 0.8732 0.8732 0.5774 0.5774 0.1684 0.1684 0.1428 0.1428 0.1474
0.1474 0.1237 0.1056 0.1056 0.0941 0.0941 0.1184 0.1184 0.0610 0.0859
0.0859 0.0805 0.0585 0.0585 0.0344 0.0344 0.0186 0.0096 0.0470 0.0470
0.0319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06333944 -3366.57062850
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114661
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.8412826E-09 ( 0.1201222E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.58683E-06 rms(broyden)= 0.58208E-06
rms(prec ) = 0.61409E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7949
7.7417 4.6733 2.8048 2.4328 1.8062 1.8062 1.6780 1.4257 1.4257 1.0610
1.0610 0.9032 0.9032 0.5764 0.5764 0.1667 0.1667 0.1590 0.1590 0.1253
0.1177 0.1177 0.1526 0.1526 0.0976 0.0976 0.1359 0.1359 0.0517 0.0847
0.0847 0.0231 0.0231 0.0141 0.0786 0.0587 0.0587 0.0598 0.0598 0.0479
0.0479 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06333887 -3366.57062793
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114660
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.3783498E-09 ( 0.1201234E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.72401E-06 rms(broyden)= 0.72298E-06
rms(prec ) = 0.75167E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7799
7.7447 4.6732 2.7974 2.4347 1.8113 1.8113 1.6750 1.4283 1.4283 1.0619
1.0619 0.8992 0.8992 0.5838 0.5838 0.1896 0.1896 0.1618 0.1618 0.1556
0.1556 0.1275 0.1088 0.1080 0.1080 0.0978 0.0978 0.1318 0.1318 0.0469
0.0227 0.0227 0.0143 0.0851 0.0851 0.0768 0.0574 0.0574 0.0587 0.0587
0.0491 0.0491 0.0323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009965
PAW double counting = 3377.06333137 -3366.57062043
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114629
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.7094059E-09 ( 0.1201235E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.82491E-06 rms(broyden)= 0.82391E-06
rms(prec ) = 0.85795E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7649
7.7444 4.6766 2.8035 2.4368 1.8093 1.8093 1.7119 1.4335 1.4335 1.0734
1.0734 0.8926 0.8926 0.5852 0.5852 0.1858 0.1858 0.1603 0.1603 0.1571
0.1571 0.1285 0.1184 0.1088 0.1088 0.1010 0.1010 0.1306 0.1306 0.0519
0.0861 0.0861 0.0791 0.0590 0.0590 0.0634 0.0634 0.0231 0.0231 0.0147
0.0482 0.0482 0.0219 0.0333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06333195 -3366.57062101
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114645
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.2448814E-09 ( 0.1201249E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.83155E-06 rms(broyden)= 0.83101E-06
rms(prec ) = 0.86473E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4924
5.1171 2.0960 2.0960 1.5691 1.4476 1.4476 0.8917 0.8917 0.6567 0.6567
0.2868 0.1670 0.1670 0.1587 0.1587 0.1234 0.1187 0.1187 0.0894 0.1009
0.1009 0.1372 0.1372 0.1253 0.1253 0.0474 0.0861 0.0760 0.0760 0.0600
0.0600 0.0613 0.0613 0.0467 0.0467 0.0222 0.0222 0.0154 0.0293 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06333182 -3366.57062088
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114644
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.7105427E-09 ( 0.1201278E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.79556E-06 rms(broyden)= 0.79405E-06
rms(prec ) = 0.82584E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4837
5.1424 2.0848 2.0848 1.5761 1.4502 1.4502 0.8909 0.8909 0.6591 0.6591
0.2758 0.1803 0.1803 0.1540 0.1540 0.1259 0.1226 0.1226 0.1319 0.1319
0.0994 0.0994 0.1320 0.1320 0.0986 0.0924 0.0924 0.0572 0.0442 0.0442
0.0221 0.0221 0.0136 0.0600 0.0600 0.0721 0.0516 0.0516 0.0439 0.0439
0.0296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009962
PAW double counting = 3377.06331472 -3366.57060376
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114643
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.2730758E-09 ( 0.1201301E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.76151E-06 rms(broyden)= 0.76045E-06
rms(prec ) = 0.79440E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
5.1487 2.0873 2.0873 1.5795 1.4551 1.4551 0.8930 0.8930 0.6522 0.6522
0.2784 0.1904 0.1904 0.1577 0.1577 0.1251 0.1215 0.1215 0.1327 0.1327
0.1314 0.1314 0.0925 0.0925 0.0993 0.0993 0.0987 0.0557 0.0467 0.0467
0.0608 0.0608 0.0697 0.0226 0.0226 0.0107 0.0513 0.0513 0.0116 0.0346
0.0346 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06331247 -3366.57060152
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114612
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.6589289E-09 ( 0.1201319E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.77861E-06 rms(broyden)= 0.77785E-06
rms(prec ) = 0.80900E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4645
5.1562 2.0875 2.0875 1.5998 1.4516 1.4516 0.9043 0.9043 0.6537 0.6537
0.2814 0.1949 0.1949 0.1502 0.1502 0.1367 0.1228 0.1228 0.1366 0.1366
0.1329 0.1329 0.0878 0.0878 0.1028 0.1028 0.0611 0.0611 0.0926 0.0459
0.0459 0.0603 0.0603 0.0652 0.0652 0.0229 0.0229 0.0158 0.0520 0.0107
0.0107 0.0277 0.0277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06331241 -3366.57060147
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114612
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.9986252E-09 ( 0.1201336E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.84868E-06 rms(broyden)= 0.84817E-06
rms(prec ) = 0.88197E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4565
5.1589 2.0809 2.0809 1.6277 1.4517 1.4517 0.9019 0.9019 0.6499 0.6499
0.2889 0.1939 0.1939 0.1360 0.1241 0.1241 0.1507 0.1507 0.1388 0.1388
0.1345 0.1345 0.0897 0.0897 0.0642 0.0642 0.1038 0.1038 0.0888 0.0620
0.0620 0.0714 0.0714 0.0560 0.0560 0.0309 0.0309 0.0208 0.0208 0.0130
0.0082 0.0430 0.0430 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06331219 -3366.57060124
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114620
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.7155450E-09 ( 0.1201352E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.79187E-06 rms(broyden)= 0.79015E-06
rms(prec ) = 0.82611E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
2.7995 1.6549 1.3314 1.3314 0.7623 0.7623 0.2186 0.2186 0.2174 0.2174
0.1422 0.1422 0.1234 0.1083 0.1083 0.1173 0.1173 0.0891 0.0891 0.1010
0.0684 0.0684 0.0867 0.0867 0.0565 0.0490 0.0490 0.0605 0.0605 0.0616
0.0616 0.0419 0.0419 0.0486 0.0345 0.0300 0.0300 0.0140 0.0140 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06331020 -3366.57059925
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114614
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.7009930E-09 ( 0.1201410E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.68044E-06 rms(broyden)= 0.67734E-06
rms(prec ) = 0.70952E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2911
2.8174 1.6475 1.3507 1.3507 0.7677 0.7677 0.2262 0.2262 0.2358 0.2358
0.1466 0.1466 0.1447 0.1447 0.1049 0.1049 0.1025 0.1061 0.1061 0.0821
0.0948 0.0948 0.0711 0.0711 0.0995 0.0995 0.0591 0.0591 0.0650 0.0650
0.0386 0.0386 0.0314 0.0314 0.0430 0.0430 0.0128 0.0128 0.0085 0.0450
0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009960
PAW double counting = 3377.06334404 -3366.57063316
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114707
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1246462E-08 ( 0.1201453E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.70905E-06 rms(broyden)= 0.70857E-06
rms(prec ) = 0.74341E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
2.8534 1.6274 1.3534 1.3534 0.7846 0.7846 0.2487 0.2487 0.2333 0.2333
0.1633 0.1633 0.1478 0.1111 0.1092 0.1092 0.1149 0.1149 0.1339 0.1339
0.1176 0.0984 0.0984 0.0787 0.0787 0.0677 0.0974 0.0434 0.0434 0.0315
0.0315 0.0593 0.0593 0.0642 0.0642 0.0136 0.0136 0.0375 0.0375 0.0453
0.0360 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06334589 -3366.57063502
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114708
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.2705747E-09 ( 0.1201462E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.69896E-06 rms(broyden)= 0.69768E-06
rms(prec ) = 0.73497E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2918
2.8545 1.6329 1.3459 1.3459 0.8082 0.8082 0.2703 0.2703 0.2125 0.2125
0.1955 0.1955 0.1848 0.1848 0.1127 0.1074 0.1074 0.1061 0.1061 0.1242
0.1242 0.1020 0.1020 0.0913 0.0913 0.0662 0.0557 0.0557 0.0968 0.0901
0.0576 0.0576 0.0315 0.0315 0.0622 0.0622 0.0140 0.0140 0.0336 0.0336
0.0457 0.0351 0.0083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009962
PAW double counting = 3377.06335459 -3366.57064376
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114704
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.6559731E-09 ( 0.1201477E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.73998E-06 rms(broyden)= 0.73595E-06
rms(prec ) = 0.77032E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2942
2.8826 1.6167 1.3789 1.3789 0.8328 0.8328 0.3430 0.3430 0.2164 0.2164
0.1900 0.1900 0.1604 0.1604 0.1575 0.1575 0.1118 0.1118 0.1102 0.1091
0.1091 0.1172 0.1172 0.1070 0.0979 0.0979 0.0640 0.0687 0.0687 0.0599
0.0599 0.0641 0.0641 0.0481 0.0481 0.0316 0.0316 0.0374 0.0374 0.0135
0.0135 0.0449 0.0357 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06335525 -3366.57064441
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114763
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.5775291E-10 ( 0.1201515E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.71794E-06 rms(broyden)= 0.71529E-06
rms(prec ) = 0.75449E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1355
0.7082 0.7082 0.3290 0.3290 0.3112 0.2147 0.1408 0.1666 0.1666 0.1735
0.1735 0.1343 0.1343 0.1097 0.1097 0.1271 0.1271 0.0848 0.0848 0.1075
0.1075 0.0923 0.0923 0.0589 0.0589 0.0642 0.0642 0.0635 0.0635 0.0383
0.0383 0.0317 0.0317 0.0356 0.0186 0.0126 0.0468 0.0063 0.0304 0.0240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009962
PAW double counting = 3377.06335069 -3366.57063985
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114751
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.4183676E-10 ( 0.1201546E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.61089E-06 rms(broyden)= 0.60980E-06
rms(prec ) = 0.63523E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.6796 0.6796 0.3451 0.3451 0.3220 0.3220 0.2108 0.1792 0.1792 0.1668
0.1668 0.1411 0.1428 0.1428 0.1416 0.1416 0.1098 0.1098 0.1132 0.1132
0.0833 0.0833 0.0925 0.0925 0.0582 0.0582 0.0623 0.0623 0.0642 0.0642
0.0387 0.0387 0.0367 0.0313 0.0313 0.0501 0.0182 0.0130 0.0063 0.0310
0.0233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009959
PAW double counting = 3377.06334676 -3366.57063591
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114758
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.3217338E-09 ( 0.1201560E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.70580E-06 rms(broyden)= 0.70344E-06
rms(prec ) = 0.73587E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1397
0.6814 0.6814 0.3375 0.3375 0.3362 0.3362 0.2076 0.1649 0.1649 0.1838
0.1391 0.1257 0.1257 0.1264 0.1264 0.1496 0.1381 0.1381 0.1221 0.1221
0.0958 0.0958 0.0937 0.0937 0.0833 0.0685 0.0685 0.0535 0.0535 0.0404
0.0332 0.0332 0.0186 0.0143 0.0364 0.0364 0.0552 0.0552 0.0061 0.0263
0.0263 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009960
PAW double counting = 3377.06334816 -3366.57063733
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114743
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1125500E-09 ( 0.1201579E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.56031E-06 rms(broyden)= 0.55984E-06
rms(prec ) = 0.58435E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1436
0.7063 0.7063 0.3257 0.3257 0.3288 0.3288 0.2642 0.2217 0.1499 0.1647
0.1647 0.1655 0.1655 0.1230 0.1230 0.1538 0.1538 0.1154 0.1154 0.0945
0.0945 0.1134 0.1134 0.1099 0.0825 0.0825 0.0649 0.0649 0.0682 0.0682
0.0545 0.0545 0.0513 0.0390 0.0318 0.0318 0.0311 0.0311 0.0190 0.0135
0.0064 0.0300 0.0220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06334890 -3366.57063807
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114740
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.5645688E-09 ( 0.1201588E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.70964E-06 rms(broyden)= 0.70874E-06
rms(prec ) = 0.73871E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1421
0.6982 0.6982 0.3312 0.3312 0.2815 0.2815 0.2415 0.2415 0.2037 0.2037
0.1818 0.1818 0.1501 0.1385 0.1385 0.1112 0.1112 0.1421 0.1421 0.1373
0.0907 0.0907 0.1085 0.1085 0.0874 0.0874 0.0592 0.0592 0.0614 0.0614
0.0694 0.0694 0.0446 0.0277 0.0277 0.0313 0.0313 0.0187 0.0144 0.0517
0.0517 0.0363 0.0092 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009958
PAW double counting = 3377.06334427 -3366.57063345
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114785
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491144 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1880380E-09 ( 0.1201612E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.60714E-06 rms(broyden)= 0.60645E-06
rms(prec ) = 0.63219E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1104
0.3440 0.3440 0.2966 0.2966 0.1881 0.1881 0.1617 0.1617 0.1897 0.1897
0.1781 0.1781 0.1116 0.1116 0.1469 0.1469 0.0927 0.0927 0.1072 0.0921
0.0921 0.0748 0.0748 0.0841 0.0490 0.0490 0.0377 0.0377 0.0452 0.0452
0.0436 0.0387 0.0387 0.0189 0.0207 0.0207 0.0059 0.0059 0.0035 0.0113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009958
PAW double counting = 3377.06334427 -3366.57063345
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114787
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491144 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.2964953E-09 ( 0.1201632E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.61997E-06 rms(broyden)= 0.61903E-06
rms(prec ) = 0.65046E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1104
0.3227 0.3227 0.2962 0.2962 0.2156 0.2156 0.1943 0.1943 0.1602 0.1602
0.1112 0.1112 0.1508 0.1508 0.1528 0.1528 0.0922 0.0922 0.1127 0.1127
0.0995 0.0995 0.0814 0.0814 0.0488 0.0488 0.0716 0.0406 0.0406 0.0490
0.0490 0.0357 0.0357 0.0361 0.0190 0.0241 0.0241 0.0051 0.0051 0.0035
0.0115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06334338 -3366.57063261
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114786
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.1730314E-09 ( 0.1201648E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.67414E-06 rms(broyden)= 0.67252E-06
rms(prec ) = 0.69653E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1116
0.3230 0.3230 0.3216 0.3216 0.2118 0.2118 0.1852 0.1852 0.1599 0.1599
0.1719 0.1719 0.1165 0.1165 0.1426 0.1426 0.0939 0.0939 0.1185 0.1185
0.1066 0.0946 0.0946 0.0766 0.0766 0.0802 0.0480 0.0480 0.0401 0.0401
0.0392 0.0392 0.0426 0.0426 0.0378 0.0191 0.0234 0.0234 0.0047 0.0047
0.0035 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009961
PAW double counting = 3377.06334294 -3366.57063216
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114792
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.1011813E-09 ( 0.1201668E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237700 magnetization
Broyden mixing:
rms(total) = 0.65530E-06 rms(broyden)= 0.65264E-06
rms(prec ) = 0.68844E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1106
0.3256 0.3256 0.3198 0.3198 0.2159 0.2159 0.1918 0.1918 0.1430 0.1295
0.1295 0.1655 0.1655 0.1058 0.1378 0.1378 0.1398 0.1398 0.0790 0.0820
0.0820 0.1039 0.1039 0.0946 0.0946 0.0478 0.0420 0.0420 0.0666 0.0666
0.0478 0.0478 0.0567 0.0425 0.0355 0.0355 0.0181 0.0189 0.0189 0.0063
0.0063 0.0037 0.0116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009960
PAW double counting = 3377.06334124 -3366.57063047
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114803
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.4206413E-09 ( 0.1201700E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.57370E-06 rms(broyden)= 0.57236E-06
rms(prec ) = 0.59607E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1102
0.3244 0.3244 0.3182 0.3182 0.2029 0.2029 0.1855 0.1855 0.1442 0.1381
0.1381 0.1226 0.1226 0.1721 0.1721 0.1473 0.1473 0.1390 0.1390 0.0913
0.0913 0.1069 0.1069 0.0488 0.0775 0.0775 0.0423 0.0423 0.0741 0.0741
0.0702 0.0366 0.0366 0.0480 0.0377 0.0377 0.0205 0.0177 0.0162 0.0162
0.0004 0.0085 0.0085 0.0169
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009960
PAW double counting = 3377.06334217 -3366.57063140
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114811
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.3660716E-10 ( 0.1201738E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.56730E-06 rms(broyden)= 0.56586E-06
rms(prec ) = 0.59286E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1078
0.3143 0.3143 0.2490 0.2490 0.2228 0.2228 0.1892 0.1892 0.1425 0.1488
0.1488 0.1593 0.1593 0.1452 0.1452 0.1319 0.1319 0.1066 0.1066 0.0975
0.0975 0.0752 0.0752 0.0790 0.0463 0.0463 0.0609 0.0430 0.0430 0.0303
0.0303 0.0201 0.0201 0.0251 0.0142 0.0142 0.0033 0.0065 0.0046 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009960
PAW double counting = 3377.06334226 -3366.57063149
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114812
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.6077698E-09 ( 0.1201759E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.57456E-06 rms(broyden)= 0.57347E-06
rms(prec ) = 0.60210E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1091
0.3267 0.3267 0.2556 0.2556 0.2180 0.2180 0.1515 0.1505 0.1505 0.1908
0.1908 0.1443 0.1443 0.1536 0.1536 0.1523 0.1523 0.1250 0.1250 0.0750
0.0750 0.0891 0.0891 0.0612 0.0782 0.0526 0.0526 0.0519 0.0519 0.0362
0.0314 0.0314 0.0248 0.0183 0.0183 0.0153 0.0153 0.0066 0.0048 0.0048
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009964
PAW double counting = 3377.06334080 -3366.57063007
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114741
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.1364242E-10 ( 0.1201783E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.77297E-06 rms(broyden)= 0.76986E-06
rms(prec ) = 0.79918E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1089
0.3303 0.3303 0.2617 0.2617 0.2228 0.2228 0.1592 0.1987 0.1987 0.1515
0.1515 0.1519 0.1519 0.1534 0.1534 0.1488 0.1488 0.1220 0.1220 0.0771
0.0771 0.0899 0.0899 0.0573 0.0789 0.0587 0.0587 0.0380 0.0507 0.0395
0.0395 0.0302 0.0302 0.0261 0.0199 0.0199 0.0152 0.0152 0.0036 0.0068
0.0045 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06334022 -3366.57062949
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114769
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.4054073E-09 ( 0.1201809E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237701 magnetization
Broyden mixing:
rms(total) = 0.67403E-06 rms(broyden)= 0.67272E-06
rms(prec ) = 0.69786E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1071
0.3421 0.3421 0.2576 0.2576 0.2284 0.2284 0.1477 0.1516 0.1516 0.1811
0.1811 0.1521 0.1521 0.1557 0.1557 0.1528 0.1528 0.1263 0.1263 0.0971
0.0971 0.0808 0.0584 0.0584 0.0544 0.0544 0.0629 0.0629 0.0426 0.0461
0.0391 0.0391 0.0296 0.0296 0.0271 0.0213 0.0213 0.0160 0.0067 0.0054
0.0054 0.0032 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06334127 -3366.57063054
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114773
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) :-0.6527898E-09 ( 0.1201838E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Broyden mixing:
rms(total) = 0.72292E-06 rms(broyden)= 0.72184E-06
rms(prec ) = 0.74858E-06
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1051
0.3362 0.3362 0.2680 0.2680 0.2258 0.2258 0.1502 0.1502 0.1874 0.1874
0.1173 0.1693 0.1529 0.1529 0.1525 0.1525 0.1303 0.1303 0.1420 0.0735
0.0735 0.0981 0.0981 0.0780 0.0433 0.0489 0.0489 0.0626 0.0626 0.0262
0.0435 0.0384 0.0384 0.0288 0.0278 0.0278 0.0196 0.0196 0.0055 0.0080
0.0080 0.0069 0.0009 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06334127 -3366.57063054
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114773
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 34
total energy-change (2. order) : 0.2387424E-09 ( 0.1201870E-04)
number of electron 45.0000028 magnetization
augmentation part 1.7237702 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1.68550828
Ewald energy TEWEN = 2498.95913262
-Hartree energ DENC = -3935.94447339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.89009963
PAW double counting = 3377.06334124 -3366.57063051
entropy T*S EENTRO = -0.05691426
eigenvalues EBANDS = -531.68114773
atomic energy EATOM = 1718.32325843
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.33182569 eV
energy without entropy = -100.27491143 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -93.8370 2 -79.9385 3 -80.2414 4 -59.9593 5 -58.0749
6 -59.4554 7 -57.8671 8 -42.1829 9 -42.1103 10 -41.3764
11 -41.6277 12 -41.6087 13 -41.6130 14 -41.7476 15 -41.7589
16 -41.7305 17 -41.6769 18 -41.6675 19 -41.6197 20 -42.1979
E-fermi : -5.8377 XC(G=0): -0.6230 alpha+bet : -0.2554
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.9529 2.00000
2 -23.5121 2.00000
3 -17.4431 2.00000
4 -16.9316 2.00000
5 -16.5311 2.00000
6 -16.4132 2.00000
7 -12.5703 2.00000
8 -11.4276 2.00000
9 -10.7623 2.00000
10 -10.6826 2.00000
11 -10.4184 2.00000
12 -10.2739 2.00000
13 -9.8344 2.00000
14 -9.5492 2.00000
15 -9.3609 2.00000
16 -9.2337 2.00000
17 -8.7413 2.00000
18 -7.8052 2.00000
19 -7.3549 2.00000
20 -6.5959 2.00000
21 -6.5503 2.00001
22 -5.9773 1.91829
23 -5.8473 1.08170
24 -1.0342 -0.00000
25 -0.4488 0.00000
26 -0.0591 0.00000
27 0.0223 0.00000
28 0.2217 0.00000
29 0.2796 0.00000
30 0.4153 0.00000
31 0.4816 0.00000
32 0.5638 0.00000
33 0.6236 0.00000
34 0.7473 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.624 27.387 0.002 0.017 0.010 0.004 0.031 0.018
27.387 38.225 0.003 0.023 0.013 0.005 0.044 0.025
0.002 0.003 4.348 -0.000 0.002 8.111 -0.001 0.005
0.017 0.023 -0.000 4.345 0.002 -0.001 8.107 0.003
0.010 0.013 0.002 0.002 4.344 0.005 0.003 8.106
0.004 0.005 8.111 -0.001 0.005 15.143 -0.001 0.008
0.031 0.044 -0.001 8.107 0.003 -0.001 15.134 0.005
0.018 0.025 0.005 0.003 8.106 0.008 0.005 15.132
total augmentation occupancy for first ion, spin component: 1
8.463 -4.032 -1.246 0.263 0.226 0.516 -0.125 -0.103
-4.032 2.115 0.825 -0.335 -0.279 -0.321 0.127 0.100
-1.246 0.825 4.237 -0.355 0.447 -1.290 0.147 -0.248
0.263 -0.335 -0.355 3.855 -0.026 0.145 -1.026 -0.043
0.226 -0.279 0.447 -0.026 4.305 -0.251 -0.046 -1.315
0.516 -0.321 -1.290 0.145 -0.251 0.414 -0.056 0.110
-0.125 0.127 0.147 -1.026 -0.046 -0.056 0.290 0.026
-0.103 0.100 -0.248 -0.043 -1.315 0.110 0.026 0.419
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1.68551 1.68551 1.68551
Ewald 809.45837 892.57658 796.92361 91.92665 -331.46017 62.50106
Hartree 1220.08277 1389.79708 1326.06463 73.00887 -236.13691 30.74258
E(xc) -171.27497 -171.58096 -171.76703 0.09187 -0.24004 0.17839
Local -2465.59484 -2723.74360 -2574.51550 -160.33295 557.09232 -86.11199
n-local -63.16733 -68.41184 -66.07396 -1.50306 -2.03023 -0.69924
augment 7.62336 8.82387 8.72110 0.12090 0.72785 -0.14757
Kinetic 644.81914 668.20631 676.91683 -3.60686 11.52236 -6.31019
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3680049 -2.6470518 -2.0448065 -0.2945863 -0.5248253 0.1530352
in kB -5.8276548 -0.9424548 -0.7280317 -0.1048843 -0.1868585 0.0544865
external PRESSURE = -2.4993804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.348E+02 -.773E+02 0.247E+02 -.386E+02 0.755E+02 -.307E+02 0.444E+01 0.188E+01 0.587E+01 0.196E-05 -.186E-05 0.149E-05
-.737E+02 -.109E+03 -.827E+02 0.701E+02 0.120E+03 0.992E+02 0.422E+01 -.112E+02 -.169E+02 -.533E-05 0.163E-05 0.110E-04
0.158E+03 0.131E+03 0.552E+02 -.183E+03 -.139E+03 -.763E+02 0.257E+02 0.752E+01 0.211E+02 0.348E-05 0.164E-05 0.163E-05
-.166E+03 -.162E+02 0.770E+01 0.171E+03 0.163E+02 -.835E+01 -.717E+01 -.350E+00 0.408E+00 -.471E-06 0.740E-06 0.219E-05
0.100E+03 -.887E+02 -.251E+02 -.976E+02 0.876E+02 0.249E+02 -.204E+01 0.117E+01 0.250E+00 -.660E-06 -.786E-06 0.267E-05
-.245E+02 0.150E+03 -.145E+03 0.271E+02 -.153E+03 0.150E+03 -.253E+01 0.355E+01 -.497E+01 0.611E-06 0.302E-05 -.151E-05
0.163E+02 -.738E+01 0.144E+03 -.170E+02 0.735E+01 -.141E+03 0.807E+00 0.648E-01 -.262E+01 -.826E-06 -.376E-06 -.897E-06
-.526E+02 0.444E+02 -.296E+02 0.546E+02 -.489E+02 0.325E+02 -.245E+01 0.438E+01 -.270E+01 0.232E-07 -.163E-06 0.468E-06
-.435E+02 0.200E+01 0.591E+02 0.444E+02 -.238E+01 -.642E+02 -.157E+01 0.507E+00 0.524E+01 -.159E-07 0.900E-07 -.360E-07
-.198E+02 -.252E+01 0.110E+01 0.198E+02 0.252E+01 -.111E+01 -.396E-01 -.674E-02 0.215E-02 0.184E-06 0.878E-07 0.114E-06
0.703E+02 0.994E+01 0.214E+02 -.739E+02 -.123E+02 -.235E+02 0.411E+01 0.236E+01 0.217E+01 -.968E-06 -.828E-06 -.177E-06
0.333E+02 -.200E+02 -.624E+02 -.344E+02 0.203E+02 0.676E+02 0.127E+01 -.281E+00 -.524E+01 -.200E-06 -.136E-06 0.131E-05
0.184E+02 -.691E+02 0.170E+02 -.183E+02 0.741E+02 -.189E+02 0.143E-01 -.502E+01 0.199E+01 0.979E-07 0.127E-05 -.219E-06
-.996E+01 0.803E+02 0.179E+01 0.107E+02 -.856E+02 -.335E+01 -.763E+00 0.533E+01 0.156E+01 -.109E-06 0.604E-06 -.160E-06
-.563E+02 0.577E+01 -.448E+02 0.613E+02 -.365E+01 0.465E+02 -.495E+01 -.224E+01 -.158E+01 -.413E-06 0.511E-06 -.518E-06
0.395E+02 0.191E+02 -.681E+02 -.430E+02 -.191E+02 0.724E+02 0.345E+01 -.295E-01 -.434E+01 0.223E-06 0.349E-06 -.447E-06
-.255E+01 -.569E+02 0.487E+02 0.308E+01 0.618E+02 -.509E+02 -.496E+00 -.494E+01 0.209E+01 -.545E-07 -.283E-06 -.567E-07
-.454E+02 0.336E+02 0.457E+02 0.497E+02 -.365E+02 -.472E+02 -.436E+01 0.292E+01 0.127E+01 -.401E-06 0.610E-07 -.127E-06
0.507E+02 0.254E+02 0.503E+02 -.549E+02 -.278E+02 -.523E+02 0.431E+01 0.238E+01 0.215E+01 0.270E-06 0.910E-08 0.822E-07
-.476E+02 -.571E+02 -.229E+02 0.497E+02 0.624E+02 0.252E+02 -.226E+01 -.503E+01 -.215E+01 -.107E-06 0.627E-06 0.569E-06
-----------------------------------------------------------------------------------------------
-.197E+02 -.295E+01 -.361E+01 0.355E-13 0.426E-13 0.249E-13 0.197E+02 0.295E+01 0.362E+01 -.271E-05 0.620E-05 0.174E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.34038 7.11829 7.08878 0.556799 0.087385 -0.129771
8.93021 7.53825 7.64486 0.635332 -0.339961 -0.366889
6.82138 5.60174 7.59370 0.462708 0.247122 0.051614
10.49771 7.45961 7.39349 -2.242324 -0.209274 -0.239849
5.75259 8.16578 7.53913 0.530343 -0.001140 0.038359
7.36870 4.86568 8.67634 0.089499 0.001474 0.060168
7.38270 7.01981 5.22203 0.151960 0.029674 0.048329
10.94956 6.60846 7.92228 -0.508644 -0.063418 0.214447
10.78828 7.35790 6.32530 -0.640717 0.127924 0.206337
13.72337 7.84063 7.11488 -0.031905 -0.004733 -0.002983
4.88879 7.64816 7.06111 0.531864 -0.050828 0.041851
5.50343 8.22182 8.61071 0.231909 -0.000317 -0.005874
5.75976 9.18872 7.13169 0.162881 0.003161 0.055464
7.51904 3.81908 8.36761 0.008138 -0.005813 -0.005903
8.33198 5.29948 8.98334 0.091863 -0.116765 0.136560
6.67970 4.87593 9.53894 -0.016166 0.012626 -0.013626
7.48519 8.03057 4.80061 0.039930 -0.034245 -0.109157
8.27220 6.42910 4.96350 0.029556 -0.008717 -0.245349
6.49294 6.53495 4.78720 0.085400 0.066698 0.144310
10.90750 8.38694 7.78927 -0.168425 0.259147 0.121963
-----------------------------------------------------------------------------------
total drift: 0.000920 -0.005331 0.007615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -100.3318256944 eV
energy without entropy= -100.2749114343 energy(sigma->0) = -100.31285427
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.1 %
volume of typ 3: 0.2 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.664 0.883 0.281 1.828
2 1.231 2.855 0.006 4.092
3 1.243 2.920 0.012 4.176
4 0.669 1.382 0.028 2.080
5 0.670 1.469 0.017 2.155
6 0.667 1.453 0.041 2.161
7 0.672 1.503 0.017 2.192
8 0.165 0.002 0.000 0.167
9 0.162 0.002 0.000 0.164
10 0.100 0.000 0.000 0.100
11 0.158 0.002 0.000 0.161
12 0.162 0.002 0.000 0.164
13 0.162 0.002 0.000 0.164
14 0.167 0.002 0.000 0.169
15 0.167 0.002 0.000 0.169
16 0.166 0.002 0.000 0.168
17 0.162 0.002 0.000 0.164
18 0.162 0.002 0.000 0.164
19 0.161 0.002 0.000 0.163
20 0.167 0.002 0.000 0.169
--------------------------------------------------
tot 7.88 12.49 0.40 20.77
total amount of memory used by VASP MPI-rank0 349490. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1808. kBytes
fftplans : 87706. kBytes
grid : 207603. kBytes
one-center: 61. kBytes
wavefun : 22312. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 130.758
User time (sec): 121.964
System time (sec): 8.794
Elapsed time (sec): 134.653
Maximum memory used (kb): 1180440.
Average memory used (kb): N/A
Minor page faults: 310967
Major page faults: 0
Voluntary context switches: 17192