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 2026.02.20 00:47:04
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
NUPDOWN = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 0.006 0.004 4*0 0.003 0.002 2*0 0.001 15*0 1.298
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.32 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.889 0.580 0.062-
2 0.323 0.546 0.600- 8 0.04
3 0.234 0.556 0.315-
4 0.955 0.844 0.342- 20 1.04
5 0.087 0.442 0.326-
6 0.083 0.013 0.665-
7 0.172 0.620 0.573- 8 2.36
8 0.321 0.548 0.602- 2 0.04 14 1.47 7 2.36
9 0.370 0.425 0.089-
10 0.212 0.626 0.202-
11 0.421 0.238 0.402-
12 0.358 0.783 0.725-
13 0.308 0.555 0.415- 17 0.70
14 0.402 0.585 0.677- 8 1.47
15 0.319 0.634 0.179-
16 0.278 0.606 0.105-
17 0.330 0.494 0.410- 13 0.70
18 0.844 0.909 0.216-
19 0.907 0.023 0.405-
20 0.918 0.878 0.424- 4 1.04
21 0.054 0.296 0.094-
22 0.150 0.275 0.507-
23 0.192 0.344 0.314-
24 0.226 0.969 0.718-
25 0.292 0.823 0.502-
26 0.981 0.814 0.781-
27 0.025 0.419 0.667-
-----------------------------------------------------------------------------
| |
| 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 distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple tetragonal cell.
ALAT = 10.0000000000
C/A-ratio = 1.5000000000
Lattice vectors:
A1 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.0000000000)
A3 = ( 15.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1500.0000
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.889490360 0.579780760 0.061584770
0.322617980 0.546434150 0.599825680
0.233743170 0.556392670 0.315099120
0.955471150 0.844306880 0.341932540
0.086660140 0.442194290 0.325954430
0.082696370 0.012799750 0.664997650
0.172198530 0.620177310 0.572736020
0.321164760 0.548430400 0.601839630
0.369747200 0.424855270 0.089276470
0.211545000 0.626296620 0.201754990
0.421264120 0.237669120 0.402173220
0.358118080 0.782769100 0.724665480
0.307506690 0.555446710 0.414624970
0.401867370 0.585429450 0.677172880
0.319187370 0.634319170 0.178638850
0.277681480 0.606055040 0.104648960
0.329831960 0.493749550 0.410019720
0.844351380 0.908904100 0.216207960
0.906963920 0.022719200 0.405433970
0.918477670 0.877830560 0.423584250
0.053863340 0.295836110 0.094228910
0.149509330 0.275014430 0.506945200
0.191817700 0.344242470 0.314009520
0.225734090 0.968827830 0.718197690
0.291873350 0.822704240 0.501689460
0.981029100 0.814054710 0.781234420
0.024887540 0.419121740 0.666556230
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.066666667 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.000000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 27
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 200000
max r-space proj IRMAX = 1519 max aug-charges IRDMAX= 4657
dimension x,y,z NGX = 80 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 160 NGYF= 100 NGZF= 100
support grid NGXF= 160 NGYF= 100 NGZF= 100
ions per type = 6 2 18 1
NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -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= -0.514E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 56.0000 total number of electrons
NUPDOWN= 2.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.547151 1.033965 4.073231 0.299374
Thomas-Fermi vector in A = 1.577275
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 16
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 : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.05000000 0.00000000 0.250
0.00000000 0.00000000 0.05000000 0.250
0.00000000 0.05000000 0.05000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.88949036 0.57978076 0.06158477
0.32261798 0.54643415 0.59982568
0.23374317 0.55639267 0.31509912
0.95547115 0.84430688 0.34193254
0.08666014 0.44219429 0.32595443
0.08269637 0.01279975 0.66499765
0.17219853 0.62017731 0.57273602
0.32116476 0.54843040 0.60183963
0.36974720 0.42485527 0.08927647
0.21154500 0.62629662 0.20175499
0.42126412 0.23766912 0.40217322
0.35811808 0.78276910 0.72466548
0.30750669 0.55544671 0.41462497
0.40186737 0.58542945 0.67717288
0.31918737 0.63431917 0.17863885
0.27768148 0.60605504 0.10464896
0.32983196 0.49374955 0.41001972
0.84435138 0.90890410 0.21620796
0.90696392 0.02271920 0.40543397
0.91847767 0.87783056 0.42358425
0.05386334 0.29583611 0.09422891
0.14950933 0.27501443 0.50694520
0.19181770 0.34424247 0.31400952
0.22573409 0.96882783 0.71819769
0.29187335 0.82270424 0.50168946
0.98102910 0.81405471 0.78123442
0.02488754 0.41912174 0.66655623
position of ions in cartesian coordinates (Angst):
13.34235540 5.79780760 0.61584770
4.83926970 5.46434150 5.99825680
3.50614755 5.56392670 3.15099120
14.33206725 8.44306880 3.41932540
1.29990210 4.42194290 3.25954430
1.24044555 0.12799750 6.64997650
2.58297795 6.20177310 5.72736020
4.81747140 5.48430400 6.01839630
5.54620800 4.24855270 0.89276470
3.17317500 6.26296620 2.01754990
6.31896180 2.37669120 4.02173220
5.37177120 7.82769100 7.24665480
4.61260035 5.55446710 4.14624970
6.02801055 5.85429450 6.77172880
4.78781055 6.34319170 1.78638850
4.16522220 6.06055040 1.04648960
4.94747940 4.93749550 4.10019720
12.66527070 9.08904100 2.16207960
13.60445880 0.22719200 4.05433970
13.77716505 8.77830560 4.23584250
0.80795010 2.95836110 0.94228910
2.24263995 2.75014430 5.06945200
2.87726550 3.44242470 3.14009520
3.38601135 9.68827830 7.18197690
4.37810025 8.22704240 5.01689460
14.71543650 8.14054710 7.81234420
0.37331310 4.19121740 6.66556230
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27261
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 27252
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 27252
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 27168
maximum and minimum number of plane-waves per node : 27261 27168
maximum number of plane-waves: 27261
maximum index in each direction:
IXMAX= 24 IYMAX= 16 IZMAX= 16
IXMIN= -24 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 98 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 140758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2287. kBytes
fftplans : 14520. kBytes
grid : 55168. kBytes
one-center: 165. kBytes
wavefun : 38618. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 49 NGY = 33 NGZ = 33
(NGX =160 NGY =100 NGZ =100)
gives a total of 53361 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 56.0000000 magnetization 1.3140000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1425
Maximum index for augmentation-charges 1090 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.155
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.6496723E+04 (-0.1363871E+04)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1865.45150528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83208649
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.01350065
eigenvalues EBANDS = -254.89230962
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6496.72320359 eV
energy without entropy = 6496.73670424 energy(sigma->0) = 6496.72770381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.3616327E+03 (-0.3518159E+03)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1865.45150528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83208649
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.00140622
eigenvalues EBANDS = -616.53710129
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6135.09050635 eV
energy without entropy = 6135.09191257 energy(sigma->0) = 6135.09097509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1035013E+03 (-0.9921204E+02)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1865.45150528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83208649
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.00033621
eigenvalues EBANDS = -720.03949695
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6031.58918070 eV
energy without entropy = 6031.58951691 energy(sigma->0) = 6031.58929277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 964
total energy-change (2. order) :-0.8302203E+01 (-0.8039159E+01)
number of electron 56.0000000 magnetization 1.3140000
augmentation part 56.0000000 magnetization 1.3140000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1865.45150528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83208649
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.00375946
eigenvalues EBANDS = -728.33827638
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6023.28697802 eV
energy without entropy = 6023.29073748 energy(sigma->0) = 6023.28823117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.5471378E+00 (-0.5400345E+00)
number of electron 55.9999950 magnetization 1.4778376
augmentation part 0.5817353 magnetization -0.4483334
Broyden mixing:
rms(total) = 0.35276E+03 rms(broyden)= 0.35276E+03
rms(prec ) = 0.35277E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1865.45150528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.83208649
PAW double counting = 1212.09974409 -1182.27985963
entropy T*S EENTRO = -0.00564400
eigenvalues EBANDS = -728.88352959
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6022.73984026 eV
energy without entropy = 6022.74548426 energy(sigma->0) = 6022.74172160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1567090E+02 (-0.2534851E+02)
number of electron 55.9999963 magnetization 1.6166466
augmentation part -0.1411103 magnetization -0.3391982
Broyden mixing:
rms(total) = 0.41195E+02 rms(broyden)= 0.41195E+02
rms(prec ) = 0.41385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
1.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2000.86450565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.66808037
PAW double counting = 16386074.18867911-16386048.76565315
entropy T*S EENTRO = 0.00185246
eigenvalues EBANDS = -579.24626100
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6038.41074033 eV
energy without entropy = 6038.40888787 energy(sigma->0) = 6038.41012284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4427706E+02 (-0.7591339E+02)
number of electron 55.9999945 magnetization 1.6907812
augmentation part 0.9474443 magnetization -0.2290557
Broyden mixing:
rms(total) = 0.14320E+02 rms(broyden)= 0.14319E+02
rms(prec ) = 0.14845E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9626
1.1907 0.7344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1934.53261413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.94568835
PAW double counting = 20791006.37843088-20790981.87988105
entropy T*S EENTRO = -0.02720154
eigenvalues EBANDS = -693.17929158
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 5994.13367912 eV
energy without entropy = 5994.16088066 energy(sigma->0) = 5994.14274630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.7461073E+02 (-0.2007580E+02)
number of electron 55.9999941 magnetization 1.7360940
augmentation part 0.5202033 magnetization -0.2426878
Broyden mixing:
rms(total) = 0.23312E+02 rms(broyden)= 0.23312E+02
rms(prec ) = 0.23391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8528
1.0524 1.0524 0.4535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1991.51393449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.72223310
PAW double counting = 21637511.33052903-21637488.45561393
entropy T*S EENTRO = 0.07031702
eigenvalues EBANDS = -556.83767324
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6068.74440568 eV
energy without entropy = 6068.67408866 energy(sigma->0) = 6068.72096667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1131897E+02 (-0.1889765E+02)
number of electron 55.9999967 magnetization 1.7693072
augmentation part -0.2063261 magnetization -0.1898677
Broyden mixing:
rms(total) = 0.10690E+02 rms(broyden)= 0.10690E+02
rms(prec ) = 0.11263E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7939
1.1194 1.1194 0.4684 0.4684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.94578070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.37386467
PAW double counting = 19910052.56491878-19910029.90319937
entropy T*S EENTRO = 0.03816607
eigenvalues EBANDS = -559.13108147
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6057.42543616 eV
energy without entropy = 6057.38727009 energy(sigma->0) = 6057.41271414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1159217E+02 (-0.1088828E+02)
number of electron 55.9999947 magnetization 1.8271190
augmentation part 0.4624311 magnetization -0.1632993
Broyden mixing:
rms(total) = 0.52409E+01 rms(broyden)= 0.52399E+01
rms(prec ) = 0.54837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8188
1.2332 1.2332 0.7643 0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1978.91234237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.07576006
PAW double counting = 19632773.85583722-19632751.14584422
entropy T*S EENTRO = 0.05494806
eigenvalues EBANDS = -567.33930284
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6069.01760409 eV
energy without entropy = 6068.96265603 energy(sigma->0) = 6068.99928807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) : 0.4954236E+01 (-0.5952976E+01)
number of electron 55.9999950 magnetization 1.8663898
augmentation part 0.6020412 magnetization -0.1190157
Broyden mixing:
rms(total) = 0.63985E+01 rms(broyden)= 0.63982E+01
rms(prec ) = 0.68326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
1.6669 1.1214 1.1214 0.5753 0.3494 0.3494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1988.35494582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.06233131
PAW double counting = 19256370.30257621-19256347.85886663
entropy T*S EENTRO = 0.00044851
eigenvalues EBANDS = -553.60825142
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6073.97184035 eV
energy without entropy = 6073.97139184 energy(sigma->0) = 6073.97169084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7767562E+01 (-0.6944349E+01)
number of electron 55.9999967 magnetization 1.9098127
augmentation part -0.4207663 magnetization -0.1107250
Broyden mixing:
rms(total) = 0.46319E+01 rms(broyden)= 0.46303E+01
rms(prec ) = 0.55173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8424
2.1747 1.0636 1.0636 0.5955 0.5202 0.2397 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2004.94491195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.23809185
PAW double counting = 19102638.42090140-19102616.34417526
entropy T*S EENTRO = 0.01803865
eigenvalues EBANDS = -545.61221500
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6066.20427787 eV
energy without entropy = 6066.18623922 energy(sigma->0) = 6066.19826498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) : 0.1046527E+02 (-0.3189174E+01)
number of electron 55.9999950 magnetization 1.9105970
augmentation part 0.3752750 magnetization -0.1178097
Broyden mixing:
rms(total) = 0.54529E+01 rms(broyden)= 0.54522E+01
rms(prec ) = 0.56276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7608
2.1618 1.0612 1.0612 0.5032 0.5032 0.3564 0.2197 0.2197
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1991.76533711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.05967161
PAW double counting = 19016557.41101986-19016535.26561932
entropy T*S EENTRO = -0.04754381
eigenvalues EBANDS = -549.15119491
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6076.66954450 eV
energy without entropy = 6076.71708832 energy(sigma->0) = 6076.68539244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.9096078E+00 (-0.2393858E+00)
number of electron 55.9999949 magnetization 1.9291708
augmentation part 0.3629743 magnetization -0.0995631
Broyden mixing:
rms(total) = 0.39706E+01 rms(broyden)= 0.39706E+01
rms(prec ) = 0.41548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.3381 1.0330 1.0330 0.7034 0.3926 0.3926 0.3045 0.3045 0.2005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1995.01427533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.54484182
PAW double counting = 19035757.34486307-19035735.24750962
entropy T*S EENTRO = -0.06618295
eigenvalues EBANDS = -544.41113291
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.57915227 eV
energy without entropy = 6077.64533522 energy(sigma->0) = 6077.60121326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.2598522E+00 (-0.1172856E+01)
number of electron 55.9999965 magnetization 1.9264541
augmentation part -0.2868170 magnetization -0.1046488
Broyden mixing:
rms(total) = 0.73168E+01 rms(broyden)= 0.73161E+01
rms(prec ) = 0.76499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
2.1519 1.0072 1.0072 0.7336 0.4377 0.4377 0.4289 0.3573 0.1825 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.38640918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.67360919
PAW double counting = 19117490.33867285-19117468.34878965
entropy T*S EENTRO = -0.08031317
eigenvalues EBANDS = -539.78631379
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.83900444 eV
energy without entropy = 6077.91931760 energy(sigma->0) = 6077.86577549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.1010534E+01 (-0.4091897E+00)
number of electron 55.9999961 magnetization 1.9294692
augmentation part 0.0606499 magnetization -0.0649004
Broyden mixing:
rms(total) = 0.48723E+01 rms(broyden)= 0.48720E+01
rms(prec ) = 0.50542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6400
2.1612 1.0115 1.0115 0.7532 0.4581 0.4581 0.4427 0.3335 0.1747 0.1747
0.0607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.58844153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.74691440
PAW double counting = 19199303.22826038-19199281.21653188
entropy T*S EENTRO = -0.06099837
eigenvalues EBANDS = -540.68821246
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.84953873 eV
energy without entropy = 6078.91053710 energy(sigma->0) = 6078.86987152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2858385E+00 (-0.1483445E+00)
number of electron 55.9999960 magnetization 1.9292077
augmentation part -0.0365743 magnetization 0.0050787
Broyden mixing:
rms(total) = 0.52723E+01 rms(broyden)= 0.52721E+01
rms(prec ) = 0.54510E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5998
2.1618 1.0172 1.0172 0.7405 0.4735 0.4735 0.4571 0.3171 0.1719 0.1719
0.1200 0.0758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.83694864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.92817119
PAW double counting = 19218397.68947113-19218375.68322390
entropy T*S EENTRO = 0.04465676
eigenvalues EBANDS = -539.43529752
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.13537722 eV
energy without entropy = 6079.09072046 energy(sigma->0) = 6079.12049163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1152326E+00 (-0.6494634E-02)
number of electron 55.9999961 magnetization 1.9294598
augmentation part -0.0313728 magnetization -0.0064938
Broyden mixing:
rms(total) = 0.52785E+01 rms(broyden)= 0.52785E+01
rms(prec ) = 0.54477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5648
2.1613 1.0172 1.0172 0.7495 0.4784 0.4784 0.4535 0.3211 0.1693 0.1693
0.1262 0.1002 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.80694175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.98620462
PAW double counting = 19217654.09003303-19217632.08414723
entropy T*S EENTRO = 0.03277100
eigenvalues EBANDS = -539.39585805
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.25060981 eV
energy without entropy = 6079.21783881 energy(sigma->0) = 6079.23968614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2613856E-01 (-0.7236062E-02)
number of electron 55.9999962 magnetization 1.9306971
augmentation part -0.0451725 magnetization -0.0341810
Broyden mixing:
rms(total) = 0.51530E+01 rms(broyden)= 0.51530E+01
rms(prec ) = 0.53415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5305
2.1632 1.0177 1.0177 0.7497 0.4822 0.4822 0.4558 0.3187 0.1673 0.1673
0.1180 0.1180 0.1101 0.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.79293738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.98525687
PAW double counting = 19221882.10949736-19221860.10230100
entropy T*S EENTRO = 0.00028293
eigenvalues EBANDS = -539.35159860
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.27674837 eV
energy without entropy = 6079.27646544 energy(sigma->0) = 6079.27665406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) :-0.7107687E-01 (-0.9470329E-01)
number of electron 55.9999961 magnetization 1.9306584
augmentation part -0.0860988 magnetization -0.0903353
Broyden mixing:
rms(total) = 0.49300E+01 rms(broyden)= 0.49298E+01
rms(prec ) = 0.51205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
2.1550 1.0208 1.0208 0.7464 0.4763 0.4763 0.4453 0.3316 0.1485 0.1485
0.1753 0.1753 0.1522 0.1522 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.16896813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.91513895
PAW double counting = 19226458.55408227-19226436.54835317
entropy T*S EENTRO = -0.04282569
eigenvalues EBANDS = -538.93195093
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.20567149 eV
energy without entropy = 6079.24849719 energy(sigma->0) = 6079.21994672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 756
total energy-change (2. order) : 0.5676380E-01 (-0.1241084E-02)
number of electron 55.9999961 magnetization 1.9306555
augmentation part -0.0951630 magnetization -0.0911882
Broyden mixing:
rms(total) = 0.49255E+01 rms(broyden)= 0.49255E+01
rms(prec ) = 0.51198E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5042
2.1627 1.0215 1.0215 0.7308 0.4821 0.4821 0.4437 0.3407 0.2044 0.2044
0.1835 0.1835 0.1779 0.1779 0.1430 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.18733661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.95844194
PAW double counting = 19226692.87538108-19226670.86992080
entropy T*S EENTRO = -0.05056882
eigenvalues EBANDS = -538.89210968
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.26243530 eV
energy without entropy = 6079.31300411 energy(sigma->0) = 6079.27929157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.4224382E-01 (-0.6778651E-03)
number of electron 55.9999962 magnetization 1.9305103
augmentation part -0.0815449 magnetization -0.0885060
Broyden mixing:
rms(total) = 0.48884E+01 rms(broyden)= 0.48884E+01
rms(prec ) = 0.50797E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
2.1647 1.0211 1.0211 0.7294 0.4839 0.4839 0.4447 0.3378 0.1851 0.1851
0.1719 0.1719 0.1710 0.1710 0.1368 0.1368 0.1065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.07693542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.95661404
PAW double counting = 19228269.06546073-19228247.05927070
entropy T*S EENTRO = -0.04055145
eigenvalues EBANDS = -538.96918627
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.30467912 eV
energy without entropy = 6079.34523057 energy(sigma->0) = 6079.31819627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) :-0.2535655E-01 (-0.4533733E-02)
number of electron 55.9999963 magnetization 1.9306099
augmentation part -0.0803039 magnetization -0.1029591
Broyden mixing:
rms(total) = 0.48650E+01 rms(broyden)= 0.48650E+01
rms(prec ) = 0.50600E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
2.1669 1.0205 1.0205 0.7312 0.4832 0.4832 0.4471 0.3274 0.2318 0.2318
0.2415 0.2415 0.1451 0.1900 0.1900 0.1624 0.1624 0.1033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.06127932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.96483986
PAW double counting = 19229105.89137983-19229083.88417357
entropy T*S EENTRO = -0.03353912
eigenvalues EBANDS = -539.02645329
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.27932257 eV
energy without entropy = 6079.31286169 energy(sigma->0) = 6079.29050228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3037230E-01 (-0.1553463E-02)
number of electron 55.9999962 magnetization 1.9306224
augmentation part -0.0750597 magnetization -0.1024405
Broyden mixing:
rms(total) = 0.48639E+01 rms(broyden)= 0.48639E+01
rms(prec ) = 0.50531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4918
2.1806 1.0194 1.0194 0.7358 0.3933 0.3933 0.4831 0.4831 0.4516 0.3482
0.3482 0.2985 0.2003 0.2003 0.1663 0.1663 0.2065 0.1479 0.1019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.01857563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.96990294
PAW double counting = 19228162.75666872-19228140.74895059
entropy T*S EENTRO = -0.03697155
eigenvalues EBANDS = -539.04092720
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.30969487 eV
energy without entropy = 6079.34666642 energy(sigma->0) = 6079.32201872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.5871631E-02 (-0.9789863E-04)
number of electron 55.9999962 magnetization 1.9305998
augmentation part -0.0732906 magnetization -0.1012487
Broyden mixing:
rms(total) = 0.48698E+01 rms(broyden)= 0.48698E+01
rms(prec ) = 0.50582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.1823 1.0123 1.0123 0.7393 0.4124 0.4124 0.4607 0.4630 0.4630 0.4035
0.4035 0.2816 0.2065 0.2065 0.1671 0.1671 0.1475 0.1928 0.1928 0.1018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.00111389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.96295460
PAW double counting = 19228215.03572690-19228193.02784515
entropy T*S EENTRO = -0.03600412
eigenvalues EBANDS = -539.05844330
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.30382324 eV
energy without entropy = 6079.33982736 energy(sigma->0) = 6079.31582461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.3340025E-02 (-0.5680071E-04)
number of electron 55.9999962 magnetization 1.9307180
augmentation part -0.0750335 magnetization -0.1009698
Broyden mixing:
rms(total) = 0.48777E+01 rms(broyden)= 0.48777E+01
rms(prec ) = 0.50663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4834
2.1768 1.0140 1.0140 0.7322 0.4551 0.4551 0.4630 0.4296 0.4296 0.3767
0.3767 0.3725 0.3725 0.2639 0.2294 0.1998 0.1676 0.1676 0.2058 0.1477
0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.01344782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.96222648
PAW double counting = 19227553.25493926-19227531.24695748
entropy T*S EENTRO = -0.03725768
eigenvalues EBANDS = -539.04756773
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.30048321 eV
energy without entropy = 6079.33774089 energy(sigma->0) = 6079.31290244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.5307275E-01 (-0.1596174E-01)
number of electron 55.9999962 magnetization 1.9308282
augmentation part -0.0752377 magnetization -0.1130926
Broyden mixing:
rms(total) = 0.48988E+01 rms(broyden)= 0.48987E+01
rms(prec ) = 0.50818E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4652
2.1744 1.0146 1.0146 0.7319 0.4574 0.4574 0.4619 0.4243 0.4243 0.3821
0.3821 0.3737 0.3737 0.2592 0.2361 0.1979 0.1676 0.1676 0.2051 0.1477
0.1017 0.0786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.91682962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.98958234
PAW double counting = 19220423.56270772-19220401.54843073
entropy T*S EENTRO = -0.04433036
eigenvalues EBANDS = -539.11769158
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.35355596 eV
energy without entropy = 6079.39788632 energy(sigma->0) = 6079.36833275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.2656866E-01 (-0.4004396E-02)
number of electron 55.9999962 magnetization 1.9295772
augmentation part -0.0613101 magnetization -0.1030446
Broyden mixing:
rms(total) = 0.48153E+01 rms(broyden)= 0.48153E+01
rms(prec ) = 0.49976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5188
2.1596 1.0441 1.0441 0.6387 0.6539 0.6539 0.5130 0.6282 0.5168 0.5168
0.5199 0.5199 0.4523 0.3774 0.2462 0.2462 0.1923 0.1678 0.1678 0.2123
0.2123 0.1476 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.85787294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.98428445
PAW double counting = 19222629.07153803-19222607.05843494
entropy T*S EENTRO = -0.04292179
eigenvalues EBANDS = -539.14501637
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.38012462 eV
energy without entropy = 6079.42304641 energy(sigma->0) = 6079.39443189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.3504738E+00 (-0.3736854E+00)
number of electron 55.9999957 magnetization 1.9345004
augmentation part 0.1815669 magnetization -0.2013547
Broyden mixing:
rms(total) = 0.39399E+01 rms(broyden)= 0.39388E+01
rms(prec ) = 0.40849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5163
2.1938 1.0064 1.0064 0.7844 0.7140 0.7140 0.7748 0.5216 0.5216 0.4476
0.4845 0.4845 0.4709 0.3182 0.2568 0.2568 0.2328 0.1940 0.1679 0.1679
0.2121 0.2121 0.1476 0.1017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.21081699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.04388254
PAW double counting = 19195907.93381077-19195885.88072054
entropy T*S EENTRO = 0.00767781
eigenvalues EBANDS = -540.59178338
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.73059840 eV
energy without entropy = 6079.72292059 energy(sigma->0) = 6079.72803913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3296739E+00 (-0.4273914E+00)
number of electron 55.9999949 magnetization 1.9341191
augmentation part -0.0102140 magnetization -0.2437434
Broyden mixing:
rms(total) = 0.42487E+01 rms(broyden)= 0.42478E+01
rms(prec ) = 0.43841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5039
2.2076 1.0147 1.0147 0.8004 0.7107 0.7107 0.7687 0.5150 0.5150 0.4546
0.4857 0.4857 0.4600 0.3226 0.3071 0.2554 0.2554 0.1932 0.1679 0.1679
0.2090 0.2090 0.1476 0.1017 0.1170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.06745404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.18904331
PAW double counting = 19173455.18317543-19173433.12255065
entropy T*S EENTRO = -0.06081148
eigenvalues EBANDS = -540.14902627
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.40092449 eV
energy without entropy = 6079.46173596 energy(sigma->0) = 6079.42119498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.1453377E+00 (-0.1137447E-01)
number of electron 55.9999947 magnetization 1.9341423
augmentation part -0.0008095 magnetization -0.2413915
Broyden mixing:
rms(total) = 0.44517E+01 rms(broyden)= 0.44516E+01
rms(prec ) = 0.45779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
2.2056 0.8009 1.0133 1.0133 0.7124 0.7124 0.7670 0.4548 0.5157 0.5157
0.4861 0.4861 0.4616 0.3266 0.2857 0.2587 0.2587 0.1932 0.1679 0.1679
0.2084 0.2084 0.1017 0.1476 0.1354 0.0285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.02727033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.22909920
PAW double counting = 19170611.34008588-19170589.28069726
entropy T*S EENTRO = -0.07038677
eigenvalues EBANDS = -540.07311674
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.54626217 eV
energy without entropy = 6079.61664894 energy(sigma->0) = 6079.56972443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 908
total energy-change (2. order) : 0.3530665E-01 (-0.6613933E-03)
number of electron 55.9999946 magnetization 1.9344897
augmentation part 0.0023492 magnetization -0.2391563
Broyden mixing:
rms(total) = 0.44883E+01 rms(broyden)= 0.44883E+01
rms(prec ) = 0.46117E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.2074 1.0100 1.0100 0.7919 0.7087 0.7087 0.7668 0.5140 0.5140 0.4573
0.4892 0.4892 0.4613 0.3447 0.2617 0.2617 0.2391 0.1939 0.1678 0.1678
0.2084 0.2084 0.1017 0.1476 0.1343 0.1334 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.00988480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.24684767
PAW double counting = 19170568.39273209-19170546.33360983
entropy T*S EENTRO = -0.06494840
eigenvalues EBANDS = -540.07811609
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.58156882 eV
energy without entropy = 6079.64651722 energy(sigma->0) = 6079.60321829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.5134541E-01 (-0.1854760E-01)
number of electron 55.9999945 magnetization 1.9344866
augmentation part 0.0358422 magnetization -0.2320265
Broyden mixing:
rms(total) = 0.45035E+01 rms(broyden)= 0.45034E+01
rms(prec ) = 0.46110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4714
2.2128 1.0051 1.0051 0.7850 0.6924 0.6924 0.7679 0.5100 0.5100 0.4492
0.4956 0.4956 0.4455 0.3877 0.2441 0.2441 0.2486 0.2486 0.1926 0.1678
0.1678 0.2042 0.2042 0.2115 0.2115 0.1017 0.1476 0.1496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.85091015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.27378312
PAW double counting = 19168379.20455372-19168357.14218917
entropy T*S EENTRO = -0.03379573
eigenvalues EBANDS = -540.24707575
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.63291423 eV
energy without entropy = 6079.66670996 energy(sigma->0) = 6079.64417947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) :-0.2623306E-01 (-0.1336122E-02)
number of electron 55.9999945 magnetization 1.9364173
augmentation part 0.0319615 magnetization -0.2300026
Broyden mixing:
rms(total) = 0.45079E+01 rms(broyden)= 0.45079E+01
rms(prec ) = 0.46173E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4831
2.1926 0.8790 0.9826 0.9826 0.7756 0.7756 0.7819 0.5449 0.5449 0.4554
0.5153 0.5153 0.4160 0.4160 0.2891 0.2891 0.2771 0.2771 0.2465 0.2465
0.1928 0.1678 0.1678 0.1017 0.2269 0.2269 0.2138 0.1476 0.1617
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.86582275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.26598973
PAW double counting = 19168758.66799327-19168736.60681857
entropy T*S EENTRO = -0.02715096
eigenvalues EBANDS = -540.25605773
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.60668117 eV
energy without entropy = 6079.63383213 energy(sigma->0) = 6079.61573149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1543806E+00 (-0.2079993E+00)
number of electron 55.9999949 magnetization 1.9371724
augmentation part -0.0040009 magnetization -0.2255359
Broyden mixing:
rms(total) = 0.41083E+01 rms(broyden)= 0.41075E+01
rms(prec ) = 0.42363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4670
2.1934 0.8781 0.9822 0.9822 0.7746 0.7746 0.7846 0.5443 0.5443 0.4550
0.5145 0.5145 0.4162 0.4162 0.2889 0.2889 0.2768 0.2768 0.2465 0.2465
0.1928 0.1678 0.1678 0.1017 0.2266 0.2266 0.2138 0.1476 0.1616 0.0055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.78424391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.28373931
PAW double counting = 19155405.49943517-19155383.42313511
entropy T*S EENTRO = -0.07667893
eigenvalues EBANDS = -540.47536416
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.45230055 eV
energy without entropy = 6079.52897949 energy(sigma->0) = 6079.47786020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1933312E+00 (-0.2013800E-01)
number of electron 55.9999950 magnetization 1.9371145
augmentation part -0.0086609 magnetization -0.2285238
Broyden mixing:
rms(total) = 0.40180E+01 rms(broyden)= 0.40179E+01
rms(prec ) = 0.41625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4668
2.1953 0.8881 0.9790 0.9790 0.7769 0.7769 0.8027 0.5449 0.5449 0.4606
0.5110 0.5110 0.4544 0.3243 0.3243 0.3794 0.2712 0.2712 0.2464 0.2464
0.1678 0.1678 0.1929 0.2120 0.1017 0.2347 0.2347 0.2156 0.1476 0.1744
0.1321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.80758326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.29668946
PAW double counting = 19163803.70863170-19163781.63556744
entropy T*S EENTRO = -0.04524259
eigenvalues EBANDS = -540.68650668
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.25896938 eV
energy without entropy = 6079.30421197 energy(sigma->0) = 6079.27405024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.1346850E+00 (-0.2241440E-02)
number of electron 55.9999950 magnetization 1.9371728
augmentation part -0.0068614 magnetization -0.2261205
Broyden mixing:
rms(total) = 0.39975E+01 rms(broyden)= 0.39975E+01
rms(prec ) = 0.41389E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4533
2.1958 0.9800 0.9800 0.8848 0.7741 0.7741 0.8013 0.5440 0.5440 0.5110
0.5110 0.4612 0.4451 0.3885 0.3223 0.3223 0.2702 0.2702 0.2462 0.2462
0.1678 0.1678 0.2357 0.2357 0.2165 0.1476 0.1790 0.1927 0.1017 0.1671
0.1405 0.0822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.74820306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.36826826
PAW double counting = 19163447.72066582-19163425.64603279
entropy T*S EENTRO = -0.04875900
eigenvalues EBANDS = -540.68083300
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.39365443 eV
energy without entropy = 6079.44241343 energy(sigma->0) = 6079.40990743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1444033E-01 (-0.2235701E-02)
number of electron 55.9999951 magnetization 1.9371824
augmentation part -0.0234723 magnetization -0.2269928
Broyden mixing:
rms(total) = 0.39782E+01 rms(broyden)= 0.39782E+01
rms(prec ) = 0.41370E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4506
2.1968 0.8896 0.9803 0.9803 0.7774 0.7774 0.8014 0.5441 0.5441 0.4596
0.5106 0.5106 0.4402 0.3945 0.3327 0.3327 0.2462 0.2462 0.2615 0.2615
0.1928 0.1678 0.1678 0.2193 0.2193 0.1017 0.2315 0.2315 0.2141 0.1476
0.1615 0.1630 0.1630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.94386813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.38454508
PAW double counting = 19166875.31499769-19166853.24430803
entropy T*S EENTRO = -0.04687623
eigenvalues EBANDS = -540.51382447
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.37921410 eV
energy without entropy = 6079.42609033 energy(sigma->0) = 6079.39483951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1362223E-01 (-0.1453027E-01)
number of electron 55.9999952 magnetization 1.9371544
augmentation part -0.0191615 magnetization -0.2264582
Broyden mixing:
rms(total) = 0.40888E+01 rms(broyden)= 0.40888E+01
rms(prec ) = 0.42314E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4601
2.1903 0.8909 0.9810 0.9810 0.7656 0.7656 0.7845 0.5453 0.5453 0.4598
0.5156 0.5156 0.3801 0.3801 0.4204 0.3939 0.3174 0.3174 0.2882 0.2882
0.2942 0.2469 0.2469 0.1928 0.1678 0.1678 0.2765 0.2765 0.1017 0.2161
0.2161 0.2105 0.1476 0.1541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.75277982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.44773104
PAW double counting = 19157966.79092856-19157944.71421714
entropy T*S EENTRO = -0.04914123
eigenvalues EBANDS = -540.75823328
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.39283633 eV
energy without entropy = 6079.44197755 energy(sigma->0) = 6079.40921674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1107539E-01 (-0.1593090E-02)
number of electron 55.9999952 magnetization 1.9381134
augmentation part -0.0180622 magnetization -0.2219661
Broyden mixing:
rms(total) = 0.41544E+01 rms(broyden)= 0.41544E+01
rms(prec ) = 0.42929E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4484
2.1908 0.8928 0.9814 0.9814 0.7670 0.7670 0.7812 0.5452 0.5452 0.4593
0.5158 0.5158 0.3817 0.3817 0.4189 0.3927 0.3203 0.3203 0.2893 0.2893
0.3014 0.2469 0.2469 0.1928 0.1678 0.1678 0.2732 0.2732 0.1017 0.2165
0.2165 0.2108 0.1476 0.1542 0.0397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.71199474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.44512097
PAW double counting = 19155972.54380457-19155950.46616529
entropy T*S EENTRO = -0.05217451
eigenvalues EBANDS = -540.78322747
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.40391171 eV
energy without entropy = 6079.45608623 energy(sigma->0) = 6079.42130322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.6865028E-02 (-0.3729778E-01)
number of electron 55.9999954 magnetization 1.9381719
augmentation part -0.0280020 magnetization -0.2092267
Broyden mixing:
rms(total) = 0.39943E+01 rms(broyden)= 0.39942E+01
rms(prec ) = 0.41582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4656
2.2226 0.8896 0.9866 0.9866 0.7999 0.7999 0.7602 0.5413 0.5413 0.4672
0.5024 0.5024 0.3953 0.3953 0.4014 0.4014 0.4048 0.4048 0.3884 0.3884
0.3676 0.2910 0.2910 0.2468 0.2468 0.1928 0.1678 0.1678 0.1017 0.2839
0.2839 0.2146 0.2146 0.2089 0.1476 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.77854216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.44826497
PAW double counting = 19156199.76233207-19156177.68154784
entropy T*S EENTRO = -0.05305589
eigenvalues EBANDS = -540.72895266
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.39704669 eV
energy without entropy = 6079.45010257 energy(sigma->0) = 6079.41473198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.6535113E-01 (-0.7404653E-02)
number of electron 55.9999955 magnetization 1.9387124
augmentation part -0.0405411 magnetization -0.2068317
Broyden mixing:
rms(total) = 0.40448E+01 rms(broyden)= 0.40448E+01
rms(prec ) = 0.42191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4731
2.2056 1.0073 1.0073 0.8035 0.7579 0.7579 0.6322 0.6322 0.7123 0.5589
0.5589 0.4964 0.5149 0.5149 0.4852 0.4852 0.3931 0.3931 0.3409 0.3409
0.3662 0.3424 0.3424 0.2882 0.2882 0.2468 0.2468 0.1928 0.1678 0.1678
0.1017 0.2153 0.2153 0.2082 0.2143 0.1476 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.85742554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.43037858
PAW double counting = 19158322.25685953-19158300.17931046
entropy T*S EENTRO = -0.04498052
eigenvalues EBANDS = -540.70237422
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.33169556 eV
energy without entropy = 6079.37667608 energy(sigma->0) = 6079.34668906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2512858E+00 (-0.1899015E+00)
number of electron 55.9999959 magnetization 1.9414907
augmentation part -0.1029946 magnetization -0.1823335
Broyden mixing:
rms(total) = 0.37985E+01 rms(broyden)= 0.37979E+01
rms(prec ) = 0.41473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4619
2.2013 1.0004 1.0004 0.8016 0.7707 0.7707 0.7575 0.6198 0.6198 0.4989
0.5610 0.5610 0.5115 0.5115 0.4706 0.4706 0.3935 0.3935 0.3349 0.3349
0.3596 0.3479 0.3479 0.2882 0.2882 0.2468 0.2468 0.1928 0.1678 0.1678
0.1017 0.2156 0.2156 0.2132 0.2066 0.1476 0.1537 0.0605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.53686926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.39879633
PAW double counting = 19161248.22152279-19161226.14835434
entropy T*S EENTRO = -0.07836404
eigenvalues EBANDS = -540.20486994
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.08040974 eV
energy without entropy = 6079.15877377 energy(sigma->0) = 6079.10653108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.1612337E+00 (-0.3063697E-01)
number of electron 55.9999959 magnetization 1.9504803
augmentation part -0.0883582 magnetization -0.1910938
Broyden mixing:
rms(total) = 0.36139E+01 rms(broyden)= 0.36137E+01
rms(prec ) = 0.39430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
2.2724 0.9924 0.9924 0.9063 0.9063 0.7919 0.8566 0.6105 0.6105 0.6100
0.6100 0.4975 0.5158 0.5158 0.5286 0.5286 0.4616 0.4616 0.3973 0.3973
0.3613 0.3278 0.3278 0.2873 0.2873 0.2468 0.2468 0.1928 0.1678 0.1678
0.3152 0.3152 0.1017 0.2164 0.2164 0.2113 0.1476 0.1971 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.45156615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.33514770
PAW double counting = 19170382.21720360-19170360.14189578
entropy T*S EENTRO = -0.08399974
eigenvalues EBANDS = -540.38426178
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.91917604 eV
energy without entropy = 6079.00317578 energy(sigma->0) = 6078.94717595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2199203E+00 (-0.3538578E+00)
number of electron 55.9999957 magnetization 1.9567700
augmentation part -0.0388538 magnetization -0.1800726
Broyden mixing:
rms(total) = 0.39001E+01 rms(broyden)= 0.38994E+01
rms(prec ) = 0.40642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4951
2.2434 1.0325 1.0325 1.0049 1.0049 0.9114 0.7400 0.6833 0.6833 0.6154
0.6154 0.5043 0.5470 0.5470 0.5326 0.5326 0.4716 0.4716 0.3935 0.3935
0.3629 0.3629 0.3203 0.3203 0.2877 0.2877 0.2468 0.2468 0.1928 0.1678
0.1678 0.3177 0.3177 0.1017 0.2165 0.2165 0.2116 0.1981 0.1476 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.75902628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.67750203
PAW double counting = 19205978.97280765-19205956.90408980
entropy T*S EENTRO = -0.02761440
eigenvalues EBANDS = -540.24903100
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.13909638 eV
energy without entropy = 6079.16671079 energy(sigma->0) = 6079.14830119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2871196E+00 (-0.1316634E+00)
number of electron 55.9999960 magnetization 1.9573023
augmentation part -0.0633528 magnetization -0.1191386
Broyden mixing:
rms(total) = 0.31579E+01 rms(broyden)= 0.31575E+01
rms(prec ) = 0.33723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4854
2.2414 1.0568 1.0568 0.9996 0.9996 0.9117 0.7396 0.6787 0.6787 0.6177
0.6177 0.5046 0.5508 0.5508 0.5277 0.5277 0.4634 0.4634 0.3931 0.3931
0.3699 0.3699 0.3218 0.3218 0.2877 0.2877 0.2468 0.2468 0.1928 0.1678
0.1678 0.3178 0.3178 0.1017 0.2165 0.2165 0.2117 0.1981 0.1476 0.1537
0.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.87210831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.51248429
PAW double counting = 19259591.56797678-19259569.51979036
entropy T*S EENTRO = -0.07317618
eigenvalues EBANDS = -539.19195758
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.85197682 eV
energy without entropy = 6078.92515301 energy(sigma->0) = 6078.87636888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6707034E-01 (-0.3030504E-01)
number of electron 55.9999960 magnetization 1.9588734
augmentation part -0.0422606 magnetization -0.1007144
Broyden mixing:
rms(total) = 0.27129E+01 rms(broyden)= 0.27128E+01
rms(prec ) = 0.29438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4964
2.2482 1.1445 1.1445 0.9952 0.9952 0.9503 0.7269 0.6775 0.6775 0.6235
0.6235 0.5658 0.5658 0.5049 0.5432 0.5432 0.3948 0.3948 0.4583 0.4583
0.4497 0.3402 0.3402 0.3172 0.3172 0.2877 0.2877 0.2468 0.2468 0.1928
0.1678 0.1678 0.3639 0.3200 0.3200 0.1017 0.2165 0.2165 0.2117 0.1476
0.1982 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.58509397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.45814750
PAW double counting = 19259630.61950505-19259608.56357114
entropy T*S EENTRO = -0.07727513
eigenvalues EBANDS = -539.49535400
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.78490649 eV
energy without entropy = 6078.86218162 energy(sigma->0) = 6078.81066486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) : 0.1060991E+00 (-0.3665897E-01)
number of electron 55.9999957 magnetization 1.9584146
augmentation part -0.0395997 magnetization -0.0937339
Broyden mixing:
rms(total) = 0.24290E+01 rms(broyden)= 0.24288E+01
rms(prec ) = 0.27139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4933
2.1781 1.1327 1.1327 1.0061 1.0061 0.9825 0.6830 0.6682 0.6682 0.6434
0.6434 0.5900 0.5673 0.5673 0.5044 0.5380 0.5380 0.3941 0.3941 0.4567
0.4567 0.4584 0.2878 0.2878 0.3259 0.3259 0.3265 0.2724 0.2724 0.2468
0.2468 0.1928 0.1678 0.1678 0.3177 0.3177 0.1017 0.2165 0.2165 0.2117
0.1982 0.1476 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.84260080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.57481300
PAW double counting = 19269644.01477627-19269621.95752334
entropy T*S EENTRO = -0.02958860
eigenvalues EBANDS = -539.29741912
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.89100560 eV
energy without entropy = 6078.92059420 energy(sigma->0) = 6078.90086847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1975306E+00 (-0.2663767E-01)
number of electron 55.9999955 magnetization 1.9589143
augmentation part -0.0122797 magnetization -0.0963268
Broyden mixing:
rms(total) = 0.22413E+01 rms(broyden)= 0.22411E+01
rms(prec ) = 0.24911E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4964
2.2500 1.1457 1.1457 1.0255 1.0255 0.9437 0.7004 0.7004 0.6653 0.6653
0.6347 0.6347 0.5635 0.5635 0.5013 0.5457 0.5457 0.3922 0.3922 0.4523
0.4523 0.4445 0.3260 0.3260 0.3419 0.3419 0.3184 0.3184 0.2875 0.2875
0.2468 0.2468 0.1928 0.1678 0.1678 0.3176 0.3176 0.1017 0.2165 0.2165
0.2117 0.1982 0.1476 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.32230037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.47123378
PAW double counting = 19285526.60685776-19285504.55272736
entropy T*S EENTRO = -0.05794306
eigenvalues EBANDS = -539.48513275
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.08853617 eV
energy without entropy = 6079.14647924 energy(sigma->0) = 6079.10785053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.1213989E+00 (-0.1117541E+00)
number of electron 55.9999955 magnetization 1.9544621
augmentation part -0.0181828 magnetization 0.0002695
Broyden mixing:
rms(total) = 0.24747E+01 rms(broyden)= 0.24736E+01
rms(prec ) = 0.26609E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4294
1.7371 0.9889 0.9889 0.8825 0.8825 0.6207 0.6207 0.5618 0.5525 0.5525
0.5374 0.5374 0.4660 0.4660 0.4710 0.4710 0.4497 0.2660 0.2660 0.3699
0.3699 0.3451 0.3451 0.3142 0.3142 0.2981 0.2894 0.2310 0.2310 0.1866
0.1866 0.0685 0.0685 0.0935 0.1523 0.1523 0.2186 0.2186 0.2079 0.1966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.56086428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.45784125
PAW double counting = 19291114.55333498-19291092.51885624
entropy T*S EENTRO = -0.03531384
eigenvalues EBANDS = -539.11475497
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.20993509 eV
energy without entropy = 6079.24524892 energy(sigma->0) = 6079.22170636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.4364417E+00 (-0.1410267E+00)
number of electron 55.9999955 magnetization 1.9555213
augmentation part -0.0308463 magnetization -0.0584458
Broyden mixing:
rms(total) = 0.22846E+01 rms(broyden)= 0.22842E+01
rms(prec ) = 0.26306E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4260
1.8583 0.9945 0.9945 0.7707 0.7707 0.6216 0.6216 0.5820 0.5820 0.5210
0.5415 0.5415 0.4536 0.4536 0.4898 0.4898 0.4885 0.2891 0.2891 0.3543
0.3543 0.3592 0.3592 0.2899 0.2580 0.2580 0.1505 0.1505 0.2163 0.1912
0.1912 0.1034 0.1034 0.3123 0.3123 0.1519 0.1519 0.2213 0.2213 0.2043
0.1980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.40922086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.20116975
PAW double counting = 19284212.47856375-19284190.43603307
entropy T*S EENTRO = -0.02755031
eigenvalues EBANDS = -539.46198407
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.77349337 eV
energy without entropy = 6078.80104368 energy(sigma->0) = 6078.78267681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1433064E+00 (-0.3527118E+00)
number of electron 55.9999954 magnetization 1.9572033
augmentation part -0.0199540 magnetization -0.0185393
Broyden mixing:
rms(total) = 0.30319E+01 rms(broyden)= 0.30313E+01
rms(prec ) = 0.31942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4281
1.8882 0.9880 0.9880 0.7291 0.7291 0.6502 0.6502 0.6033 0.6033 0.5821
0.5821 0.5043 0.4448 0.4448 0.3211 0.3211 0.4764 0.4764 0.3681 0.3681
0.4203 0.3838 0.3838 0.2756 0.2756 0.3008 0.2538 0.2538 0.2123 0.2123
0.2162 0.1015 0.1015 0.0959 0.3135 0.3135 0.1517 0.1517 0.2218 0.2218
0.2035 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.52228193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.26952301
PAW double counting = 19286659.56646143-19286637.53723813
entropy T*S EENTRO = 0.00395497
eigenvalues EBANDS = -539.29216777
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.91679976 eV
energy without entropy = 6078.91284479 energy(sigma->0) = 6078.91548144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.1932577E+00 (-0.4089236E-01)
number of electron 55.9999950 magnetization 1.9572023
augmentation part -0.0382039 magnetization -0.0274943
Broyden mixing:
rms(total) = 0.32208E+01 rms(broyden)= 0.32206E+01
rms(prec ) = 0.33938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4196
1.8887 0.9886 0.9886 0.7450 0.7450 0.6207 0.6207 0.6416 0.6416 0.4943
0.5672 0.5672 0.4349 0.4349 0.2895 0.2895 0.3152 0.3152 0.4477 0.4477
0.4001 0.4001 0.4255 0.3889 0.3889 0.2870 0.2870 0.2225 0.2225 0.2019
0.1991 0.0760 0.1533 0.1464 0.2786 0.2786 0.2346 0.2346 0.1286 0.1286
0.2024 0.1738 0.0984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.12735769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.40372784
PAW double counting = 19300272.61864941-19300250.58951651
entropy T*S EENTRO = 0.01082328
eigenvalues EBANDS = -539.02133243
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.72354209 eV
energy without entropy = 6078.71271881 energy(sigma->0) = 6078.71993433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.5647197E-02 (-0.1034403E-02)
number of electron 55.9999950 magnetization 1.9572105
augmentation part -0.0384562 magnetization -0.0275782
Broyden mixing:
rms(total) = 0.31844E+01 rms(broyden)= 0.31843E+01
rms(prec ) = 0.33599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
1.9132 0.9960 0.9960 0.7530 0.7530 0.6084 0.6084 0.6295 0.6295 0.5024
0.5432 0.5432 0.3163 0.3163 0.3107 0.3107 0.4217 0.4217 0.4521 0.4521
0.4106 0.4106 0.4350 0.2970 0.2970 0.3854 0.3854 0.2187 0.2187 0.2073
0.1984 0.1088 0.1536 0.1461 0.2487 0.2487 0.2577 0.2577 0.0037 0.1865
0.1865 0.1256 0.1256 0.0986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.12758914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.40446893
PAW double counting = 19300269.98695531-19300247.95782249
entropy T*S EENTRO = 0.01142844
eigenvalues EBANDS = -539.02809435
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.71789489 eV
energy without entropy = 6078.70646645 energy(sigma->0) = 6078.71408541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3631972E-03 (-0.9807001E-04)
number of electron 55.9999950 magnetization 1.9741390
augmentation part -0.0385761 magnetization -0.0107883
Broyden mixing:
rms(total) = 0.31808E+01 rms(broyden)= 0.31808E+01
rms(prec ) = 0.33566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
0.9257 0.9257 0.8479 0.8479 0.5878 0.5505 0.5505 0.5128 0.4788 0.4788
0.4716 0.4716 0.3970 0.3970 0.4366 0.4366 0.3838 0.3838 0.3395 0.3395
0.3034 0.3034 0.3473 0.3473 0.2261 0.2261 0.1547 0.1547 0.2308 0.2308
0.2085 0.1909 0.0946 0.1460 0.1377 0.1787 0.1213 0.0669 0.0064 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.12921337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.40558549
PAW double counting = 19300426.29035857-19300404.26123370
entropy T*S EENTRO = 0.01151473
eigenvalues EBANDS = -539.02730181
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.71825809 eV
energy without entropy = 6078.70674335 energy(sigma->0) = 6078.71441984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.3928100E+01 (-0.3785710E+01)
number of electron 55.9999950 magnetization 1.9737207
augmentation part 0.1349450 magnetization -0.1630953
Broyden mixing:
rms(total) = 0.32262E+01 rms(broyden)= 0.32241E+01
rms(prec ) = 0.33041E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
0.9961 0.9961 0.8328 0.8328 0.6349 0.5925 0.5925 0.4974 0.4974 0.4214
0.4214 0.4021 0.4021 0.4714 0.4714 0.5063 0.3866 0.3866 0.4371 0.3746
0.3746 0.3058 0.3058 0.3066 0.1924 0.1924 0.2298 0.1874 0.1901 0.1901
0.2176 0.2176 0.2170 0.1911 0.1467 0.1317 0.1317 0.1096 0.0677 0.0123
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1995.28178885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.56053243
PAW double counting = 19352703.72600201-19352681.44532945
entropy T*S EENTRO = -0.02765563
eigenvalues EBANDS = -541.31395102
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.64635769 eV
energy without entropy = 6082.67401331 energy(sigma->0) = 6082.65557623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.2558688E+01 (-0.9850468E+00)
number of electron 55.9999950 magnetization 1.9733723
augmentation part 0.1860617 magnetization -0.0510549
Broyden mixing:
rms(total) = 0.25772E+01 rms(broyden)= 0.25764E+01
rms(prec ) = 0.26598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3664
0.9583 0.9583 0.9089 0.9089 0.6622 0.5931 0.5931 0.4568 0.4568 0.4848
0.4848 0.4474 0.4474 0.4697 0.4697 0.4998 0.3653 0.3653 0.4102 0.3837
0.3837 0.2931 0.2931 0.2280 0.2280 0.2296 0.3098 0.1924 0.1790 0.1790
0.1068 0.0824 0.0325 0.0151 0.0151 0.2188 0.2188 0.2002 0.2002 0.1412
0.1588 0.1588
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1994.82575465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.02208858
PAW double counting = 19261219.19459483-19261196.98232597
entropy T*S EENTRO = 0.01246937
eigenvalues EBANDS = -542.76195026
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.08767008 eV
energy without entropy = 6080.07520071 energy(sigma->0) = 6080.08351363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6747368E+00 (-0.7097375E-01)
number of electron 55.9999951 magnetization 1.9722603
augmentation part 0.1887994 magnetization -0.0521947
Broyden mixing:
rms(total) = 0.23839E+01 rms(broyden)= 0.23839E+01
rms(prec ) = 0.24603E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3693
1.0740 1.0740 0.7804 0.7804 0.6720 0.6106 0.6106 0.4989 0.4989 0.4964
0.4964 0.4929 0.4929 0.5317 0.4452 0.3717 0.3717 0.3928 0.3928 0.3837
0.2929 0.2929 0.3603 0.2868 0.2868 0.3108 0.2349 0.2005 0.2005 0.1857
0.1339 0.1339 0.2197 0.2197 0.2046 0.2046 0.1877 0.1487 0.1336 0.1044
0.0144 0.0144 0.0422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1994.44697310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.19283592
PAW double counting = 19239821.13759546-19239798.89752035
entropy T*S EENTRO = -0.01122893
eigenvalues EBANDS = -542.64085027
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.76240692 eV
energy without entropy = 6080.77363585 energy(sigma->0) = 6080.76614989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.6008584E+01 (-0.7587237E+00)
number of electron 55.9999951 magnetization 1.9676739
augmentation part 0.1919877 magnetization -0.0949528
Broyden mixing:
rms(total) = 0.20930E+01 rms(broyden)= 0.20929E+01
rms(prec ) = 0.21408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3840
1.0435 1.0435 0.7782 0.7782 0.7220 0.7220 0.5085 0.5085 0.6654 0.4537
0.4537 0.5814 0.5597 0.5597 0.4905 0.4905 0.3432 0.3432 0.3922 0.3922
0.4238 0.4238 0.3548 0.3548 0.3137 0.3137 0.3075 0.2406 0.1652 0.1652
0.2097 0.2097 0.2332 0.2149 0.2149 0.1892 0.1451 0.1357 0.1999 0.0592
0.0092 0.0128 0.1075 0.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1993.53394448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.89812104
PAW double counting = 19197742.20004673-19197719.88716371
entropy T*S EENTRO = -0.03464653
eigenvalues EBANDS = -540.29997043
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6086.77099079 eV
energy without entropy = 6086.80563732 energy(sigma->0) = 6086.78253964
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) : 0.1711883E+02 (-0.2179204E+01)
number of electron 55.9999954 magnetization 1.9671577
augmentation part 0.0613518 magnetization -0.2301323
Broyden mixing:
rms(total) = 0.55229E+01 rms(broyden)= 0.55225E+01
rms(prec ) = 0.55755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3536
0.9604 0.9604 0.8405 0.6678 0.6678 0.5577 0.5577 0.4577 0.4577 0.4561
0.4561 0.4780 0.4780 0.5025 0.4375 0.4375 0.4070 0.4070 0.3326 0.2716
0.2716 0.2574 0.2574 0.2658 0.2658 0.1784 0.1784 0.2248 0.2248 0.2068
0.2068 0.1349 0.1349 0.1264 0.1344 0.1344 0.0872 0.0197 0.0197 0.0242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1992.02987587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 133.92684114
PAW double counting = 19040754.16141107-19040731.67783328
entropy T*S EENTRO = -0.06373511
eigenvalues EBANDS = -535.85553795
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6103.88981819 eV
energy without entropy = 6103.95355329 energy(sigma->0) = 6103.91106322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 788
total energy-change (2. order) :-0.8851063E+01 (-0.1248440E+01)
number of electron 55.9999943 magnetization 1.9676141
augmentation part 0.2088916 magnetization -0.0856121
Broyden mixing:
rms(total) = 0.21129E+01 rms(broyden)= 0.21103E+01
rms(prec ) = 0.21966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3531
0.9498 0.9498 0.8939 0.8939 0.8136 0.5261 0.5261 0.5350 0.4565 0.4565
0.4592 0.4592 0.4803 0.4803 0.4221 0.4221 0.3632 0.3632 0.3009 0.3009
0.3332 0.2472 0.2472 0.2144 0.2144 0.1508 0.1508 0.1937 0.1937 0.0953
0.1079 0.1079 0.0249 0.0164 0.0164 0.2423 0.2146 0.2146 0.0823 0.2118
0.1454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1991.75861211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.95442062
PAW double counting = 19028655.11720068-19028632.74140388
entropy T*S EENTRO = 0.03687372
eigenvalues EBANDS = -538.99827231
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6095.03875490 eV
energy without entropy = 6095.00188118 energy(sigma->0) = 6095.02646366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1935194E+00 (-0.7143005E-01)
number of electron 55.9999943 magnetization 1.9664572
augmentation part 0.2208584 magnetization -0.0790068
Broyden mixing:
rms(total) = 0.21245E+01 rms(broyden)= 0.21243E+01
rms(prec ) = 0.22134E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3552
0.9424 0.9424 0.8897 0.8897 0.8733 0.5203 0.5203 0.5339 0.4457 0.4457
0.4807 0.4807 0.4419 0.4419 0.4430 0.4430 0.3622 0.3622 0.3080 0.3080
0.3042 0.3042 0.2610 0.2273 0.2273 0.3304 0.1409 0.1409 0.1646 0.1646
0.0808 0.0233 0.0221 0.0221 0.2574 0.2269 0.2269 0.1885 0.1885 0.0935
0.0935 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1991.66086958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.90299147
PAW double counting = 19027042.06042286-19027019.67268594
entropy T*S EENTRO = 0.03987967
eigenvalues EBANDS = -539.25305112
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6094.84523555 eV
energy without entropy = 6094.80535588 energy(sigma->0) = 6094.83194232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 748
total energy-change (2. order) : 0.2599668E+00 (-0.4369555E-01)
number of electron 55.9999943 magnetization 1.9656908
augmentation part 0.2288815 magnetization -0.0742765
Broyden mixing:
rms(total) = 0.23283E+01 rms(broyden)= 0.23283E+01
rms(prec ) = 0.24070E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3658
1.1030 1.1030 0.7651 0.7651 0.7777 0.6074 0.6074 0.4805 0.4805 0.4674
0.4674 0.5493 0.4785 0.4785 0.3997 0.3997 0.4244 0.3905 0.3905 0.3742
0.3742 0.2414 0.2414 0.2682 0.2682 0.2574 0.2906 0.2906 0.2552 0.2101
0.2101 0.2128 0.1717 0.1694 0.1694 0.1531 0.1531 0.1065 0.0681 0.0681
0.0078 0.0078 0.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1991.00858944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 128.04994756
PAW double counting = 19014361.09980344-19014338.69312837
entropy T*S EENTRO = 0.03640060
eigenvalues EBANDS = -539.80777966
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6095.10520232 eV
energy without entropy = 6095.06880172 energy(sigma->0) = 6095.09306879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6753036E+00 (-0.1450791E-01)
number of electron 55.9999942 magnetization 1.9623139
augmentation part 0.2351727 magnetization -0.0714800
Broyden mixing:
rms(total) = 0.25010E+01 rms(broyden)= 0.25010E+01
rms(prec ) = 0.25760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3802
1.1882 1.1882 0.7323 0.7363 0.7363 0.8074 0.6096 0.6096 0.4758 0.4758
0.4247 0.4247 0.5548 0.4158 0.4158 0.4491 0.4491 0.4798 0.3886 0.4027
0.4027 0.3928 0.3928 0.2311 0.2311 0.2297 0.2297 0.2389 0.2217 0.1924
0.1924 0.2919 0.2490 0.2490 0.1880 0.1880 0.1121 0.1448 0.1448 0.0201
0.0201 0.0210 0.0894 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1990.83183882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.59697771
PAW double counting = 19006546.96283671-19006524.55661828
entropy T*S EENTRO = 0.02418596
eigenvalues EBANDS = -540.19419270
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6094.42989876 eV
energy without entropy = 6094.40571280 energy(sigma->0) = 6094.42183677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 828
total energy-change (2. order) :-0.4321946E+01 (-0.1426454E+00)
number of electron 55.9999942 magnetization 1.9654818
augmentation part 0.2388529 magnetization -0.0591153
Broyden mixing:
rms(total) = 0.32414E+01 rms(broyden)= 0.32414E+01
rms(prec ) = 0.33018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
0.9185 0.9185 0.8478 0.8478 0.5839 0.5839 0.7261 0.5048 0.4420 0.4420
0.5552 0.5552 0.5325 0.3382 0.3382 0.3406 0.3406 0.4359 0.4359 0.2885
0.2885 0.3507 0.3507 0.2963 0.2963 0.3072 0.2374 0.2374 0.1619 0.1511
0.1511 0.1820 0.0742 0.0742 0.0346 0.0346 0.0118 0.0118 0.0967 0.0734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1990.78955755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.99445823
PAW double counting = 18998739.73609105-18998717.36657263
entropy T*S EENTRO = -0.00621131
eigenvalues EBANDS = -541.88880361
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6090.10795238 eV
energy without entropy = 6090.11416368 energy(sigma->0) = 6090.11002281
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.1060365E+02 (-0.3019930E+01)
number of electron 55.9999940 magnetization 1.9644168
augmentation part 0.2347824 magnetization -0.0102283
Broyden mixing:
rms(total) = 0.35438E+01 rms(broyden)= 0.35430E+01
rms(prec ) = 0.35992E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
1.1260 0.9702 0.9702 0.6201 0.6201 0.6925 0.6925 0.4972 0.4461 0.4461
0.5521 0.5521 0.5481 0.3506 0.3506 0.2968 0.2968 0.4154 0.4154 0.3496
0.3496 0.3587 0.3587 0.3034 0.3034 0.3064 0.2408 0.2408 0.1675 0.1482
0.1482 0.1686 0.1686 0.1575 0.1035 0.0638 0.0638 0.0268 0.0169 0.0169
0.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1995.27437156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.39165298
PAW double counting = 19158390.41928018-19158368.29015725
entropy T*S EENTRO = -0.02489632
eigenvalues EBANDS = -542.14575867
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.50429754 eV
energy without entropy = 6079.52919386 energy(sigma->0) = 6079.51259631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.3638494E+00 (-0.1244356E+01)
number of electron 55.9999938 magnetization 1.9625041
augmentation part 0.2391699 magnetization -0.0092896
Broyden mixing:
rms(total) = 0.28434E+01 rms(broyden)= 0.28413E+01
rms(prec ) = 0.28656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3757
1.0885 1.0279 1.0279 0.6391 0.6391 0.7049 0.7049 0.5602 0.5602 0.4674
0.4276 0.4276 0.5604 0.5604 0.5499 0.3473 0.3473 0.2865 0.2865 0.3227
0.3227 0.3820 0.3820 0.3866 0.3866 0.2278 0.2278 0.1948 0.1728 0.1728
0.1330 0.2194 0.2194 0.2308 0.1689 0.1689 0.0598 0.0598 0.0231 0.0168
0.0168 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1995.71873037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.25323011
PAW double counting = 19209837.38954851-19209815.27311021
entropy T*S EENTRO = -0.03582327
eigenvalues EBANDS = -541.90321485
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.14044812 eV
energy without entropy = 6079.17627139 energy(sigma->0) = 6079.15238921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2947983E+00 (-0.2316725E+00)
number of electron 55.9999955 magnetization 1.9611647
augmentation part 0.2184562 magnetization 0.0482828
Broyden mixing:
rms(total) = 0.21287E+01 rms(broyden)= 0.21256E+01
rms(prec ) = 0.22245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3776
1.1509 0.9461 0.9461 0.7657 0.7657 0.7093 0.7093 0.6133 0.6133 0.5573
0.5573 0.4483 0.4483 0.5490 0.4657 0.3069 0.3069 0.3189 0.3189 0.4019
0.4019 0.3703 0.3703 0.3007 0.3007 0.2738 0.2738 0.2605 0.1773 0.1773
0.2110 0.1723 0.1723 0.1282 0.1753 0.1423 0.1423 0.0840 0.0840 0.0192
0.0142 0.0142 0.0719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1994.55495844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.29576085
PAW double counting = 19197730.04070672-19197707.90005371
entropy T*S EENTRO = -0.03567778
eigenvalues EBANDS = -543.42867597
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.84564985 eV
energy without entropy = 6078.88132764 energy(sigma->0) = 6078.85754245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.1725737E+00 (-0.4696057E-01)
number of electron 55.9999962 magnetization 1.9688776
augmentation part 0.2226339 magnetization 0.0810873
Broyden mixing:
rms(total) = 0.22465E+01 rms(broyden)= 0.22457E+01
rms(prec ) = 0.24175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3817
0.9960 0.9960 0.9272 0.9272 0.8301 0.8301 0.8096 0.5358 0.5358 0.5406
0.5406 0.5418 0.4991 0.4991 0.4596 0.4447 0.4447 0.3603 0.3603 0.3379
0.2771 0.2771 0.2824 0.2824 0.3470 0.3470 0.2415 0.2415 0.2506 0.2506
0.1928 0.1928 0.2068 0.1781 0.1781 0.1875 0.0688 0.0688 0.0661 0.0336
0.0106 0.0999 0.0369 0.0625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1994.75924118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.35240412
PAW double counting = 19180481.73762176-19180459.58043443
entropy T*S EENTRO = -0.06957345
eigenvalues EBANDS = -543.43624891
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.67307611 eV
energy without entropy = 6078.74264955 energy(sigma->0) = 6078.69626725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 856
total energy-change (2. order) :-0.7131234E-02 (-0.1051727E+01)
number of electron 55.9999938 magnetization 1.9682206
augmentation part 0.2197336 magnetization -0.0285392
Broyden mixing:
rms(total) = 0.30749E+01 rms(broyden)= 0.30719E+01
rms(prec ) = 0.31206E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3598
1.0329 1.0329 1.0356 1.0356 0.8353 0.8353 0.6338 0.6338 0.6356 0.4798
0.4755 0.3058 0.3058 0.4121 0.3705 0.3705 0.2793 0.2793 0.2968 0.2865
0.2865 0.1955 0.1955 0.2193 0.2647 0.2647 0.1708 0.1482 0.1482 0.1977
0.0978 0.0978 0.1688 0.1206 0.0702 0.0702 0.0474 0.0268 0.0268 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.81866267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.17624448
PAW double counting = 19230457.48129981-19230435.44861061
entropy T*S EENTRO = -0.02329061
eigenvalues EBANDS = -541.12958372
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.66594487 eV
energy without entropy = 6078.68923548 energy(sigma->0) = 6078.67370841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.2883821E+00 (-0.2463497E+00)
number of electron 55.9999953 magnetization 1.9755495
augmentation part 0.2282464 magnetization -0.0011973
Broyden mixing:
rms(total) = 0.29593E+01 rms(broyden)= 0.29582E+01
rms(prec ) = 0.30141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
1.1214 1.1214 1.0112 1.0112 1.0331 1.0331 0.7347 0.5802 0.5802 0.3496
0.3496 0.3604 0.3703 0.3703 0.4434 0.4434 0.2776 0.2776 0.2975 0.4076
0.3665 0.2544 0.2544 0.2243 0.1825 0.1717 0.1717 0.1218 0.1219 0.1219
0.2559 0.2559 0.1997 0.1584 0.1073 0.0957 0.0447 0.0284 0.0284 0.0232
0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.87226470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.35400339
PAW double counting = 19202772.24875128-19202750.17248796
entropy T*S EENTRO = -0.02384891
eigenvalues EBANDS = -541.58513854
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.37756274 eV
energy without entropy = 6078.40141165 energy(sigma->0) = 6078.38551238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.1467200E+01 (-0.1155340E+01)
number of electron 55.9999953 magnetization 1.9763182
augmentation part 0.1797926 magnetization -0.0184859
Broyden mixing:
rms(total) = 0.63715E+01 rms(broyden)= 0.63713E+01
rms(prec ) = 0.63854E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3745
1.2579 1.2579 1.0037 1.0037 0.9017 0.9017 0.7945 0.7945 0.4821 0.4905
0.3721 0.3721 0.4451 0.4451 0.3270 0.3106 0.2401 0.2401 0.2239 0.2239
0.4055 0.1828 0.3720 0.2514 0.2514 0.2813 0.2813 0.1521 0.1521 0.1536
0.1536 0.1246 0.1986 0.1986 0.1699 0.1163 0.0514 0.0514 0.0358 0.0343
0.0124 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.30882154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.85915267
PAW double counting = 19239770.16585970-19239748.00972748
entropy T*S EENTRO = -0.05446573
eigenvalues EBANDS = -540.23578268
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.84476313 eV
energy without entropy = 6079.89922886 energy(sigma->0) = 6079.86291837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.4841250E-01 (-0.8189248E-01)
number of electron 55.9999953 magnetization 1.9756892
augmentation part 0.1695771 magnetization -0.0199618
Broyden mixing:
rms(total) = 0.65924E+01 rms(broyden)= 0.65924E+01
rms(prec ) = 0.66048E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3778
1.2765 1.2765 1.0094 1.0094 0.8940 0.8940 0.7570 0.7570 0.4185 0.4185
0.4214 0.4214 0.5190 0.4751 0.4309 0.4309 0.2767 0.2767 0.2946 0.2458
0.2458 0.1846 0.3699 0.1682 0.1682 0.2429 0.2429 0.2715 0.2715 0.2552
0.2552 0.1341 0.1341 0.1850 0.1052 0.0758 0.0758 0.1240 0.1240 0.0545
0.0382 0.0084 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.44630784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.99418156
PAW double counting = 19238527.48330741-19238505.32222179
entropy T*S EENTRO = -0.06141261
eigenvalues EBANDS = -540.18291929
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.89317563 eV
energy without entropy = 6079.95458824 energy(sigma->0) = 6079.91364650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) :-0.5370547E+00 (-0.1576844E-01)
number of electron 55.9999954 magnetization 1.9742255
augmentation part 0.1597670 magnetization -0.0135096
Broyden mixing:
rms(total) = 0.67535E+01 rms(broyden)= 0.67535E+01
rms(prec ) = 0.67671E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3962
1.3601 1.3601 1.0730 0.9827 0.9827 0.8718 0.8718 0.7091 0.6642 0.5271
0.5271 0.4204 0.4204 0.5180 0.4588 0.4588 0.3139 0.2466 0.2466 0.2422
0.2422 0.1837 0.1428 0.1673 0.1673 0.3847 0.3750 0.3238 0.3238 0.2505
0.2505 0.1520 0.1520 0.2440 0.1840 0.1840 0.1368 0.1368 0.0272 0.0176
0.0176 0.0397 0.0397 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.13911204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.48170957
PAW double counting = 19242615.68374424-19242593.54930444
entropy T*S EENTRO = -0.04721952
eigenvalues EBANDS = -540.50224511
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.35612088 eV
energy without entropy = 6079.40334040 energy(sigma->0) = 6079.37186072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.6167416E+00 (-0.4410349E-01)
number of electron 55.9999953 magnetization 1.9763996
augmentation part 0.1622787 magnetization 0.0090437
Broyden mixing:
rms(total) = 0.59568E+01 rms(broyden)= 0.59567E+01
rms(prec ) = 0.59807E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3746
1.2913 1.2913 1.1349 1.1349 0.8558 0.8558 0.4344 0.4344 0.6169 0.6169
0.3145 0.5049 0.4637 0.4637 0.4562 0.2846 0.2846 0.3421 0.2116 0.2864
0.2864 0.1729 0.1729 0.2343 0.2343 0.2425 0.2425 0.1564 0.1564 0.1261
0.1086 0.1086 0.0963 0.0963 0.0591 0.0591 0.0575 0.0313 0.0578 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.02150490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.97300719
PAW double counting = 19213158.25798561-19213136.15020750
entropy T*S EENTRO = -0.05344264
eigenvalues EBANDS = -540.69500663
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.73937931 eV
energy without entropy = 6078.79282195 energy(sigma->0) = 6078.75719353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.2983746E+00 (-0.8469920E-01)
number of electron 55.9999952 magnetization 1.9765816
augmentation part 0.1672760 magnetization 0.0246579
Broyden mixing:
rms(total) = 0.44534E+01 rms(broyden)= 0.44532E+01
rms(prec ) = 0.44998E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3829
1.3474 1.3474 1.2041 1.2041 0.8664 0.8664 0.6281 0.6281 0.4182 0.4182
0.5388 0.3191 0.3191 0.2873 0.2873 0.4637 0.4342 0.4342 0.3386 0.3386
0.2046 0.2621 0.2621 0.1715 0.2579 0.2579 0.2619 0.1760 0.1760 0.0807
0.0807 0.0826 0.1300 0.1300 0.1365 0.1365 0.0591 0.0591 0.0572 0.0215
0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.41343437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.35500137
PAW double counting = 19197145.09706774-19197122.97931492
entropy T*S EENTRO = -0.04188150
eigenvalues EBANDS = -540.40823260
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.03775390 eV
energy without entropy = 6079.07963541 energy(sigma->0) = 6079.05171440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1536588E+00 (-0.1884649E-01)
number of electron 55.9999952 magnetization 1.9770740
augmentation part 0.1650149 magnetization 0.0360439
Broyden mixing:
rms(total) = 0.42345E+01 rms(broyden)= 0.42344E+01
rms(prec ) = 0.42889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3904
1.2636 1.2636 1.2312 1.2312 0.6658 0.8828 0.8828 0.3808 0.3821 0.3821
0.6713 0.3409 0.3409 0.5810 0.5206 0.5206 0.2009 0.2009 0.4242 0.3818
0.3818 0.3437 0.3437 0.3052 0.3052 0.1615 0.1615 0.2630 0.2288 0.2288
0.0748 0.0748 0.0699 0.1169 0.1169 0.1406 0.1406 0.0569 0.0569 0.0574
0.0139 0.0062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.49765017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.55760221
PAW double counting = 19190737.15239833-19190715.01811088
entropy T*S EENTRO = -0.03840739
eigenvalues EBANDS = -540.39296759
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.19141270 eV
energy without entropy = 6079.22982009 energy(sigma->0) = 6079.20421516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.2282000E+00 (-0.5330290E-02)
number of electron 55.9999953 magnetization 1.9765513
augmentation part 0.1611111 magnetization 0.0371517
Broyden mixing:
rms(total) = 0.43938E+01 rms(broyden)= 0.43938E+01
rms(prec ) = 0.44482E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3985
1.2450 1.2450 1.1610 1.1610 0.6594 0.9079 0.9079 0.5533 0.5533 0.4622
0.4622 0.6277 0.6277 0.3301 0.4657 0.4657 0.4845 0.4845 0.4230 0.4230
0.2587 0.2587 0.3152 0.3152 0.1822 0.2815 0.1967 0.1967 0.2123 0.2123
0.1697 0.1697 0.1123 0.1123 0.0717 0.0717 0.0752 0.0752 0.0628 0.0628
0.0331 0.0331 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.52702563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.79606103
PAW double counting = 19189459.15764721-19189437.01111007
entropy T*S EENTRO = -0.03805540
eigenvalues EBANDS = -540.38645266
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.41961266 eV
energy without entropy = 6079.45766805 energy(sigma->0) = 6079.43229779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.2141084E+00 (-0.5804690E-02)
number of electron 55.9999952 magnetization 1.9756355
augmentation part 0.1741646 magnetization 0.0259593
Broyden mixing:
rms(total) = 0.42258E+01 rms(broyden)= 0.42258E+01
rms(prec ) = 0.42772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4073
1.1239 1.1239 1.1597 1.1597 1.1192 0.8672 0.8672 0.6524 0.7147 0.7147
0.6290 0.6290 0.3859 0.3859 0.3396 0.4733 0.4733 0.2811 0.2811 0.4550
0.4239 0.4239 0.3078 0.3078 0.1948 0.2442 0.2442 0.2261 0.2261 0.2644
0.2431 0.1276 0.1276 0.1337 0.1337 0.0791 0.0791 0.0696 0.0696 0.0608
0.0487 0.0171 0.0171 0.0142
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.50609836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.55332123
PAW double counting = 19189999.67896323-19189977.54732586
entropy T*S EENTRO = -0.04035221
eigenvalues EBANDS = -540.36155193
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.20550428 eV
energy without entropy = 6079.24585649 energy(sigma->0) = 6079.21895502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.8400927E-01 (-0.1496541E-01)
number of electron 55.9999951 magnetization 1.9755644
augmentation part 0.1798210 magnetization 0.0267283
Broyden mixing:
rms(total) = 0.38556E+01 rms(broyden)= 0.38556E+01
rms(prec ) = 0.39146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
1.2666 1.1446 0.9320 0.9320 0.9227 0.9227 0.6949 0.6825 0.6825 0.5309
0.5309 0.5113 0.5113 0.4922 0.4188 0.4188 0.2443 0.2443 0.3125 0.3125
0.1469 0.1823 0.1823 0.2819 0.2819 0.2711 0.0592 0.0592 0.0837 0.0837
0.2076 0.1631 0.1631 0.1221 0.1221 0.0102 0.0138 0.0676 0.0676 0.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.50723956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.61304400
PAW double counting = 19166267.14497722-19166244.99467021
entropy T*S EENTRO = -0.03617923
eigenvalues EBANDS = -540.35896685
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.28951355 eV
energy without entropy = 6079.32569279 energy(sigma->0) = 6079.30157330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.7309720E+00 (-0.7389533E+00)
number of electron 55.9999940 magnetization 1.9783697
augmentation part 0.2250088 magnetization -0.0374263
Broyden mixing:
rms(total) = 0.41906E+01 rms(broyden)= 0.41899E+01
rms(prec ) = 0.42049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3884
1.2432 1.2432 0.9639 0.9639 0.9178 0.9178 0.6795 0.6820 0.6820 0.6015
0.4273 0.4273 0.4981 0.4981 0.5045 0.5045 0.4760 0.2372 0.2372 0.2984
0.2984 0.2822 0.2822 0.1116 0.1192 0.1192 0.1597 0.1597 0.2335 0.2230
0.0835 0.0835 0.0210 0.0116 0.0116 0.0730 0.0730 0.1446 0.1446 0.1428
0.1428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1996.95497457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.64243554
PAW double counting = 19225509.65996692-19225487.63081323
entropy T*S EENTRO = -0.02490820
eigenvalues EBANDS = -541.56171309
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.55854155 eV
energy without entropy = 6078.58344975 energy(sigma->0) = 6078.56684428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2956047E+00 (-0.1399725E+00)
number of electron 55.9999940 magnetization 1.9776470
augmentation part 0.2221173 magnetization -0.0455229
Broyden mixing:
rms(total) = 0.42085E+01 rms(broyden)= 0.42083E+01
rms(prec ) = 0.42232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4060
1.4903 1.4903 0.9258 0.9258 1.0113 1.0113 0.6366 0.8234 0.8072 0.5206
0.5206 0.5240 0.5240 0.5066 0.4117 0.4117 0.4044 0.4044 0.2987 0.2987
0.2283 0.2062 0.1598 0.1598 0.1711 0.1711 0.2743 0.2743 0.0998 0.0998
0.0465 0.0465 0.0091 0.0091 0.1165 0.1165 0.0405 0.2262 0.1424 0.1424
0.1816 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.46040455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.04807859
PAW double counting = 19220043.72077997-19220021.67347106
entropy T*S EENTRO = -0.02950914
eigenvalues EBANDS = -541.17987579
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.85414622 eV
energy without entropy = 6078.88365536 energy(sigma->0) = 6078.86398260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.2155744E+00 (-0.1149287E+00)
number of electron 55.9999940 magnetization 1.9772351
augmentation part 0.2078183 magnetization -0.0618325
Broyden mixing:
rms(total) = 0.59942E+01 rms(broyden)= 0.59942E+01
rms(prec ) = 0.60002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4075
1.4235 1.4235 0.9195 0.9195 1.0351 1.0351 0.6455 0.7343 0.7343 0.6052
0.6052 0.2289 0.2289 0.5601 0.5002 0.5002 0.5159 0.5159 0.1851 0.4020
0.4020 0.3140 0.3140 0.1637 0.1637 0.2807 0.2807 0.2617 0.2617 0.2280
0.1822 0.1822 0.0689 0.0689 0.1516 0.1516 0.0785 0.0785 0.0200 0.0200
0.0030 0.0359 0.0953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.52599444
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.13162327
PAW double counting = 19235993.36373774-19235971.32199586
entropy T*S EENTRO = -0.05470222
eigenvalues EBANDS = -540.95149611
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.06972057 eV
energy without entropy = 6079.12442280 energy(sigma->0) = 6079.08795465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.4239138E+00 (-0.1464632E+00)
number of electron 55.9999941 magnetization 1.9772518
augmentation part 0.2011761 magnetization -0.0810007
Broyden mixing:
rms(total) = 0.63556E+01 rms(broyden)= 0.63556E+01
rms(prec ) = 0.63623E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4063
1.3703 1.2995 1.2995 0.9041 0.9041 0.5878 0.7910 0.6600 0.6600 0.7195
0.7195 0.3516 0.5276 0.5276 0.5635 0.5322 0.5322 0.4129 0.4129 0.2103
0.3210 0.3210 0.2314 0.2314 0.2736 0.2736 0.2807 0.2807 0.1546 0.1546
0.1034 0.1034 0.2347 0.0568 0.1031 0.1031 0.0010 0.0181 0.0181 0.1548
0.1548 0.1012 0.1012 0.1127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.49627150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.24497128
PAW double counting = 19244558.20190747-19244536.16849530
entropy T*S EENTRO = -0.02859493
eigenvalues EBANDS = -540.68843088
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.49363433 eV
energy without entropy = 6079.52222926 energy(sigma->0) = 6079.50316597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) :-0.3874158E-01 (-0.3884216E-01)
number of electron 55.9999940 magnetization 1.9800656
augmentation part 0.2016178 magnetization -0.0801803
Broyden mixing:
rms(total) = 0.54727E+01 rms(broyden)= 0.54727E+01
rms(prec ) = 0.54799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3807
1.1195 0.8163 0.8163 0.9168 0.9168 0.7393 0.7393 0.6359 0.6359 0.6831
0.6831 0.4392 0.4392 0.4485 0.4485 0.3973 0.3973 0.4476 0.3846 0.3846
0.1705 0.1705 0.2332 0.2332 0.2069 0.2069 0.1213 0.2292 0.2292 0.2100
0.1249 0.1249 0.1445 0.1445 0.0739 0.0237 0.0237 0.0303 0.0303 0.0093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1997.49495475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.24838406
PAW double counting = 19231318.44004676-19231296.39633735
entropy T*S EENTRO = -0.02635661
eigenvalues EBANDS = -540.74443756
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.45489275 eV
energy without entropy = 6079.48124936 energy(sigma->0) = 6079.46367828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.1071982E+01 (-0.6291116E+00)
number of electron 55.9999943 magnetization 1.9789153
augmentation part 0.3426889 magnetization -0.0432122
Broyden mixing:
rms(total) = 0.66342E+01 rms(broyden)= 0.66335E+01
rms(prec ) = 0.66585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
1.1185 0.8346 0.8346 0.8165 0.8165 0.8731 0.8731 0.8327 0.8327 0.4184
0.4184 0.5659 0.5659 0.5296 0.5296 0.4840 0.4156 0.4156 0.3881 0.2797
0.2797 0.1759 0.1759 0.3009 0.3009 0.2480 0.2480 0.1016 0.1602 0.1602
0.1191 0.1191 0.1635 0.1518 0.1053 0.1053 0.0237 0.0237 0.0327 0.0327
0.0089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1998.01324899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.92636454
PAW double counting = 19323571.36611547-19323549.34162475
entropy T*S EENTRO = -0.04218978
eigenvalues EBANDS = -539.79708976
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.52687492 eV
energy without entropy = 6080.56906470 energy(sigma->0) = 6080.54093818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.2066734E+01 (-0.8088835E+00)
number of electron 55.9999929 magnetization 1.9784190
augmentation part 0.3338247 magnetization 0.0806088
Broyden mixing:
rms(total) = 0.38034E+01 rms(broyden)= 0.38030E+01
rms(prec ) = 0.38215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3912
1.3366 0.9063 0.9063 0.9932 0.9932 0.9145 0.6763 0.6763 0.7710 0.4299
0.4299 0.6149 0.6149 0.2526 0.2526 0.4674 0.4534 0.4534 0.3786 0.3786
0.3489 0.3489 0.3050 0.3050 0.3342 0.2012 0.2012 0.2158 0.2158 0.1639
0.1639 0.1786 0.0709 0.1139 0.1139 0.0554 0.0554 0.0769 0.0227 0.0184
0.0095 0.0095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.90491755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.62924122
PAW double counting = 19363274.72314926-19363252.70979195
entropy T*S EENTRO = -0.01360797
eigenvalues EBANDS = -536.55901213
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.59360905 eV
energy without entropy = 6082.60721702 energy(sigma->0) = 6082.59814504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.5140221E+00 (-0.7598255E-01)
number of electron 55.9999930 magnetization 1.9776775
augmentation part 0.3435159 magnetization 0.0690850
Broyden mixing:
rms(total) = 0.35918E+01 rms(broyden)= 0.35918E+01
rms(prec ) = 0.36127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3952
1.4843 1.0020 1.0020 0.8396 0.8396 0.9094 0.6755 0.6755 0.7733 0.4554
0.4554 0.6304 0.6304 0.6190 0.2675 0.2675 0.4695 0.4236 0.4236 0.3902
0.3902 0.3680 0.3200 0.3200 0.2099 0.2099 0.2806 0.2186 0.2186 0.1551
0.1551 0.0839 0.0839 0.1821 0.1430 0.1430 0.0914 0.0914 0.0264 0.0264
0.0163 0.0163 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.67923372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.40908866
PAW double counting = 19355583.11500074-19355561.10122983
entropy T*S EENTRO = -0.01814712
eigenvalues EBANDS = -537.07444002
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.07958690 eV
energy without entropy = 6082.09773402 energy(sigma->0) = 6082.08563594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.3696020E+00 (-0.3337473E-01)
number of electron 55.9999932 magnetization 1.9779703
augmentation part 0.3491403 magnetization 0.0604859
Broyden mixing:
rms(total) = 0.38906E+01 rms(broyden)= 0.38906E+01
rms(prec ) = 0.39150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4144
1.6719 0.7448 0.7448 1.0004 1.0004 0.7763 0.7763 0.9800 0.7167 0.7167
0.7675 0.6092 0.6092 0.6569 0.5746 0.2911 0.4343 0.4343 0.4225 0.4225
0.2165 0.2165 0.2921 0.2921 0.3425 0.3425 0.3342 0.1927 0.1927 0.1998
0.1826 0.1826 0.0719 0.1199 0.1199 0.1462 0.1462 0.0229 0.0229 0.0072
0.0532 0.0532 0.0658 0.0658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.57775215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.56070207
PAW double counting = 19351795.47778763-19351773.45956534
entropy T*S EENTRO = -0.02084219
eigenvalues EBANDS = -536.95968925
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.44918895 eV
energy without entropy = 6082.47003114 energy(sigma->0) = 6082.45613634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.1056478E+00 (-0.3836547E-02)
number of electron 55.9999932 magnetization 1.9792711
augmentation part 0.3528616 magnetization 0.0580635
Broyden mixing:
rms(total) = 0.39136E+01 rms(broyden)= 0.39136E+01
rms(prec ) = 0.39386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4181
1.6242 1.1100 1.1100 1.1158 0.9066 0.9066 0.7063 0.7063 0.6442 0.6442
0.4291 0.6803 0.6154 0.3044 0.4294 0.4294 0.4284 0.4284 0.4184 0.2903
0.2903 0.1808 0.2958 0.2958 0.1361 0.1361 0.2397 0.2004 0.2004 0.1981
0.1258 0.1258 0.0394 0.0364 0.0364 0.0052 0.0667 0.0667 0.0779 0.0417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.58066772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.53192591
PAW double counting = 19353282.45388173-19353260.43588205
entropy T*S EENTRO = -0.02298548
eigenvalues EBANDS = -537.03127943
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.34354115 eV
energy without entropy = 6082.36652663 energy(sigma->0) = 6082.35120298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 852
total energy-change (2. order) : 0.4599421E+00 (-0.2041746E+00)
number of electron 55.9999937 magnetization 1.9805028
augmentation part 0.3149379 magnetization 0.0254355
Broyden mixing:
rms(total) = 0.32932E+01 rms(broyden)= 0.32929E+01
rms(prec ) = 0.33096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4194
1.5705 0.9288 0.9288 1.0888 0.9608 0.9608 0.8070 0.8070 0.3983 0.6301
0.6301 0.6905 0.6169 0.5584 0.5584 0.2735 0.4599 0.4599 0.3332 0.3332
0.4210 0.3599 0.2564 0.2564 0.1516 0.2401 0.2401 0.0887 0.0887 0.2392
0.1930 0.0043 0.0051 0.0535 0.0535 0.0931 0.0931 0.1361 0.0441 0.0907
0.0907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2000.32725039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.88118127
PAW double counting = 19376465.97636569-19376443.95771415
entropy T*S EENTRO = -0.03139164
eigenvalues EBANDS = -536.16625573
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.80348324 eV
energy without entropy = 6082.83487488 energy(sigma->0) = 6082.81394712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) :-0.1190162E+01 (-0.8490548E-01)
number of electron 55.9999938 magnetization 1.9824551
augmentation part 0.3294801 magnetization 0.0083021
Broyden mixing:
rms(total) = 0.28617E+01 rms(broyden)= 0.28617E+01
rms(prec ) = 0.28912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4331
1.6193 1.0507 1.0507 1.0613 1.0613 0.9760 0.8302 0.8302 0.7054 0.7054
0.3992 0.6166 0.6166 0.3116 0.6895 0.6178 0.3393 0.3393 0.4541 0.4541
0.4368 0.1492 0.3024 0.3024 0.2537 0.2537 0.3116 0.0910 0.1027 0.1027
0.2392 0.1834 0.1834 0.1263 0.1263 0.0238 0.0238 0.0063 0.0819 0.0493
0.0493 0.0639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2000.12092960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.41495154
PAW double counting = 19381493.24577277-19381471.22379725
entropy T*S EENTRO = -0.02147751
eigenvalues EBANDS = -537.10974692
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6081.61332122 eV
energy without entropy = 6081.63479873 energy(sigma->0) = 6081.62048039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.9874793E+00 (-0.1042155E+00)
number of electron 55.9999944 magnetization 1.9824680
augmentation part 0.2847788 magnetization -0.0505217
Broyden mixing:
rms(total) = 0.24799E+01 rms(broyden)= 0.24795E+01
rms(prec ) = 0.25114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4378
1.6258 1.0897 1.0897 1.0535 1.0535 0.8347 0.8347 0.8511 0.8511 0.8258
0.8258 0.4202 0.6052 0.6052 0.3029 0.5229 0.5229 0.4723 0.4723 0.4337
0.2059 0.2744 0.2744 0.1462 0.3243 0.2547 0.2547 0.1738 0.1738 0.2523
0.2523 0.0512 0.0512 0.1028 0.1028 0.1393 0.1393 0.0052 0.1141 0.0303
0.0696 0.0696 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.16160691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.21805670
PAW double counting = 19406047.34485958-19406025.32734414
entropy T*S EENTRO = -0.04423903
eigenvalues EBANDS = -536.83243244
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.62584195 eV
energy without entropy = 6080.67008098 energy(sigma->0) = 6080.64058829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) :-0.1558034E-01 (-0.4609454E-02)
number of electron 55.9999944 magnetization 1.9821659
augmentation part 0.2837697 magnetization -0.0515735
Broyden mixing:
rms(total) = 0.24512E+01 rms(broyden)= 0.24511E+01
rms(prec ) = 0.24837E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4331
1.6294 1.0805 1.0805 1.0801 1.0801 0.8441 0.8441 0.8817 0.8817 0.8223
0.8223 0.6063 0.6063 0.4209 0.5405 0.5405 0.3030 0.4650 0.4650 0.4338
0.2788 0.2788 0.1898 0.3031 0.3031 0.1173 0.1173 0.1966 0.1966 0.2815
0.2432 0.2432 0.1672 0.1672 0.1474 0.0218 0.0218 0.0664 0.0664 0.0108
0.0108 0.0667 0.0667 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.16532502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.20520365
PAW double counting = 19406117.60429862-19406095.58688985
entropy T*S EENTRO = -0.04402202
eigenvalues EBANDS = -536.83155195
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.61026161 eV
energy without entropy = 6080.65428363 energy(sigma->0) = 6080.62493562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) :-0.7778666E+00 (-0.8648413E-01)
number of electron 55.9999946 magnetization 1.9839546
augmentation part 0.2483155 magnetization -0.0753526
Broyden mixing:
rms(total) = 0.25286E+01 rms(broyden)= 0.25284E+01
rms(prec ) = 0.25747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4368
1.4187 1.0664 1.0664 0.8716 0.8716 0.9086 0.9086 0.8359 0.7820 0.7820
0.6581 0.6581 0.3536 0.4998 0.4998 0.3598 0.3598 0.4226 0.4226 0.2218
0.2218 0.3681 0.1999 0.2151 0.2151 0.3041 0.3041 0.2610 0.2610 0.1123
0.1123 0.2210 0.2210 0.0064 0.0605 0.0605 0.1432 0.0611 0.0611 0.0962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.53799507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.91211071
PAW double counting = 19407642.30705020-19407620.29843306
entropy T*S EENTRO = -0.02445543
eigenvalues EBANDS = -536.95443052
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.83239501 eV
energy without entropy = 6079.85685044 energy(sigma->0) = 6079.84054682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.5507875E+00 (-0.3474116E+00)
number of electron 55.9999949 magnetization 1.9843410
augmentation part 0.2867551 magnetization -0.0869661
Broyden mixing:
rms(total) = 0.24776E+01 rms(broyden)= 0.24767E+01
rms(prec ) = 0.25605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
1.5239 1.2001 1.2001 0.8426 0.8426 0.8060 0.8060 0.8396 0.8246 0.8246
0.6348 0.3221 0.5663 0.5663 0.4901 0.4901 0.2589 0.2589 0.3441 0.3441
0.4376 0.4376 0.1631 0.2074 0.2074 0.3536 0.3301 0.2995 0.2995 0.2582
0.2582 0.1078 0.1078 0.1469 0.1469 0.0593 0.0593 0.0064 0.0607 0.0607
0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.19488889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.57009522
PAW double counting = 19433819.33271644-19433797.32672998
entropy T*S EENTRO = -0.01397450
eigenvalues EBANDS = -536.41258393
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.38318254 eV
energy without entropy = 6080.39715704 energy(sigma->0) = 6080.38784071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) :-0.3890072E+00 (-0.1900519E+00)
number of electron 55.9999943 magnetization 1.9843670
augmentation part 0.2658311 magnetization -0.0421728
Broyden mixing:
rms(total) = 0.26773E+01 rms(broyden)= 0.26771E+01
rms(prec ) = 0.27611E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4412
1.5220 1.2061 1.2061 0.7349 0.7349 0.8991 0.8991 0.8504 0.7961 0.7961
0.4797 0.4797 0.6464 0.6079 0.5319 0.5319 0.4076 0.4076 0.3338 0.3338
0.4184 0.4184 0.3508 0.3134 0.3134 0.2914 0.2914 0.1790 0.2568 0.1257
0.1295 0.1295 0.1647 0.1647 0.1473 0.1473 0.0099 0.0501 0.0501 0.0824
0.0462 0.0462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.98197479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.50763069
PAW double counting = 19444891.07450094-19444869.08500179
entropy T*S EENTRO = -0.02889197
eigenvalues EBANDS = -535.92063597
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.99417530 eV
energy without entropy = 6080.02306726 energy(sigma->0) = 6080.00380595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2471842E-03 (-0.1086182E-01)
number of electron 55.9999943 magnetization 1.9841969
augmentation part 0.2631025 magnetization -0.0393370
Broyden mixing:
rms(total) = 0.26992E+01 rms(broyden)= 0.26992E+01
rms(prec ) = 0.27822E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
1.5207 1.2253 1.2253 0.5258 0.5258 0.7417 0.7417 0.8101 0.8101 0.8476
0.8476 0.8463 0.6361 0.6066 0.5142 0.5142 0.3483 0.3483 0.4121 0.4121
0.1827 0.1668 0.1668 0.3812 0.3812 0.3134 0.3134 0.3612 0.3100 0.3100
0.1040 0.1040 0.1575 0.1575 0.2582 0.1797 0.1797 0.0072 0.0465 0.0465
0.0966 0.0744 0.0467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.99462875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.51405931
PAW double counting = 19444912.79231622-19444890.80247879
entropy T*S EENTRO = -0.02927337
eigenvalues EBANDS = -535.91461470
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.99392811 eV
energy without entropy = 6080.02320148 energy(sigma->0) = 6080.00368590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1296206E+00 (-0.4026989E-02)
number of electron 55.9999943 magnetization 1.9838437
augmentation part 0.2616726 magnetization -0.0397433
Broyden mixing:
rms(total) = 0.27204E+01 rms(broyden)= 0.27204E+01
rms(prec ) = 0.28052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
1.5599 1.1639 1.1639 1.0007 1.0007 0.5415 0.5415 0.8527 0.8527 0.7928
0.7928 0.8052 0.5289 0.5289 0.6132 0.3238 0.3238 0.4988 0.4988 0.4091
0.4091 0.4805 0.4805 0.2146 0.3932 0.3932 0.1685 0.3276 0.3276 0.1172
0.1172 0.1349 0.1349 0.2579 0.2579 0.2566 0.0052 0.0462 0.0462 0.1485
0.1012 0.1012 0.0780 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.99327250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.43509373
PAW double counting = 19445032.12429942-19445010.13743422
entropy T*S EENTRO = -0.02451349
eigenvalues EBANDS = -535.96841358
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.86430754 eV
energy without entropy = 6079.88882103 energy(sigma->0) = 6079.87247871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.7219005E+00 (-0.1416810E+00)
number of electron 55.9999944 magnetization 1.9821021
augmentation part 0.2597203 magnetization -0.0506434
Broyden mixing:
rms(total) = 0.24404E+01 rms(broyden)= 0.24403E+01
rms(prec ) = 0.24867E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4394
1.5738 1.0746 1.0746 0.9824 0.7928 0.7928 0.6124 0.6124 0.7356 0.7356
0.8046 0.7507 0.5972 0.5972 0.3293 0.5749 0.5749 0.4680 0.2013 0.2013
0.3934 0.3934 0.3528 0.3528 0.2306 0.2306 0.2043 0.2043 0.1098 0.1098
0.2395 0.0912 0.0912 0.0133 0.0133 0.0678 0.0678 0.0687 0.0893 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.45684613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.61818097
PAW double counting = 19436642.64192699-19436620.64120840
entropy T*S EENTRO = -0.07037945
eigenvalues EBANDS = -535.93401408
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.58620809 eV
energy without entropy = 6080.65658755 energy(sigma->0) = 6080.60966791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1102289E+01 (-0.3790006E+00)
number of electron 55.9999951 magnetization 1.9823056
augmentation part 0.2505706 magnetization -0.1115269
Broyden mixing:
rms(total) = 0.25778E+01 rms(broyden)= 0.25776E+01
rms(prec ) = 0.26874E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4469
1.4946 1.1837 1.1837 0.8433 0.8433 0.6117 0.6117 0.7674 0.7674 0.7629
0.7629 0.7986 0.7783 0.5867 0.5867 0.2940 0.5465 0.5465 0.4644 0.2188
0.2188 0.3916 0.3916 0.3752 0.3752 0.1369 0.1369 0.2575 0.2575 0.1789
0.1789 0.2115 0.1303 0.0992 0.0992 0.0659 0.0659 0.0234 0.0234 0.0403
0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2000.53779297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.07346809
PAW double counting = 19366343.77761835-19366321.70807102
entropy T*S EENTRO = -0.01864798
eigenvalues EBANDS = -538.53120366
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.48391900 eV
energy without entropy = 6079.50256698 energy(sigma->0) = 6079.49013499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) : 0.7785421E+00 (-0.1765391E+00)
number of electron 55.9999952 magnetization 1.9813286
augmentation part 0.2015202 magnetization -0.1180292
Broyden mixing:
rms(total) = 0.28935E+01 rms(broyden)= 0.28933E+01
rms(prec ) = 0.29766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4511
1.4358 1.1891 1.1891 0.9855 0.9855 1.0573 0.5948 0.5948 0.7128 0.7128
0.8015 0.7447 0.7447 0.5085 0.5085 0.5751 0.5751 0.2963 0.4892 0.4192
0.4192 0.3616 0.3616 0.3149 0.3149 0.1969 0.1969 0.1356 0.1356 0.2020
0.2020 0.2253 0.0766 0.1379 0.1379 0.1128 0.1128 0.0627 0.0627 0.0106
0.0331 0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.79931787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.48114698
PAW double counting = 19337896.74281366-19337874.64021227
entropy T*S EENTRO = -0.06344303
eigenvalues EBANDS = -538.88707455
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.26246110 eV
energy without entropy = 6080.32590413 energy(sigma->0) = 6080.28360878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.1580102E+01 (-0.1907745E+00)
number of electron 55.9999954 magnetization 1.9833601
augmentation part 0.1659793 magnetization -0.1364535
Broyden mixing:
rms(total) = 0.33172E+01 rms(broyden)= 0.33169E+01
rms(prec ) = 0.34115E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4620
1.4378 1.1806 1.1806 1.0822 1.0822 1.0104 0.5977 0.5977 0.7559 0.7559
0.8047 0.8047 0.5848 0.5848 0.3098 0.6208 0.5761 0.5761 0.4604 0.4604
0.4554 0.4554 0.1700 0.1700 0.3777 0.3777 0.1844 0.1844 0.3131 0.3131
0.2368 0.2368 0.2153 0.1432 0.1432 0.0294 0.0294 0.0666 0.0666 0.0278
0.0278 0.0722 0.1083
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.00716654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.44667103
PAW double counting = 19297575.31812666-19297553.20869051
entropy T*S EENTRO = -0.01911768
eigenvalues EBANDS = -540.27601201
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.68235913 eV
energy without entropy = 6078.70147681 energy(sigma->0) = 6078.68873169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.6776944E+00 (-0.1084887E+00)
number of electron 55.9999954 magnetization 1.9853587
augmentation part 0.1668267 magnetization -0.1315223
Broyden mixing:
rms(total) = 0.29557E+01 rms(broyden)= 0.29556E+01
rms(prec ) = 0.30428E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4797
1.5098 1.3098 1.3098 1.1545 1.1545 0.6092 0.6092 1.0355 0.7973 0.7973
0.6084 0.6084 0.8083 0.7377 0.7377 0.7607 0.3517 0.5314 0.5314 0.5101
0.4579 0.4579 0.3620 0.3620 0.3631 0.3631 0.1321 0.1321 0.1053 0.2287
0.2287 0.1195 0.1195 0.1752 0.1752 0.2134 0.2134 0.0912 0.0912 0.0012
0.0247 0.0548 0.0548 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.18019046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.84649631
PAW double counting = 19289931.96378325-19289909.84063676
entropy T*S EENTRO = 0.01168576
eigenvalues EBANDS = -539.86963276
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.36005353 eV
energy without entropy = 6079.34836777 energy(sigma->0) = 6079.35615827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.2607048E+00 (-0.1518783E+00)
number of electron 55.9999956 magnetization 1.9859757
augmentation part 0.2192271 magnetization -0.1328188
Broyden mixing:
rms(total) = 0.24436E+01 rms(broyden)= 0.24432E+01
rms(prec ) = 0.25365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
1.7892 1.7892 1.1086 1.1086 0.9760 0.9760 0.8267 0.8267 0.8532 0.4839
0.4839 0.4907 0.4907 0.2924 0.5499 0.4350 0.4350 0.3603 0.3603 0.4411
0.4411 0.4306 0.1562 0.1562 0.2048 0.2048 0.2537 0.2537 0.3167 0.3167
0.2326 0.0597 0.0597 0.0121 0.0910 0.0910 0.0644 0.0644 0.0812 0.0448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.83993379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.08993257
PAW double counting = 19280747.21967568-19280725.10054569
entropy T*S EENTRO = -0.00570679
eigenvalues EBANDS = -539.17121181
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.62075835 eV
energy without entropy = 6079.62646515 energy(sigma->0) = 6079.62266062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.1332757E+01 (-0.2012381E+00)
number of electron 55.9999959 magnetization 1.9868957
augmentation part 0.2854946 magnetization -0.1346573
Broyden mixing:
rms(total) = 0.17596E+01 rms(broyden)= 0.17589E+01
rms(prec ) = 0.18861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4719
1.7907 1.7907 1.1153 1.1153 1.0795 0.8520 0.8520 0.9141 0.9141 0.5076
0.5076 0.4742 0.4742 0.5856 0.5856 0.3161 0.4074 0.4074 0.4676 0.4676
0.4181 0.4181 0.2343 0.2343 0.3627 0.2559 0.2559 0.2825 0.2825 0.1391
0.1391 0.1827 0.0561 0.0561 0.0019 0.0232 0.0570 0.0570 0.0867 0.0906
0.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.73922062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.52513937
PAW double counting = 19266966.33262695-19266944.21070605
entropy T*S EENTRO = -0.00706973
eigenvalues EBANDS = -538.37580254
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.95351558 eV
energy without entropy = 6080.96058531 energy(sigma->0) = 6080.95587215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.5752741E+00 (-0.5737203E-01)
number of electron 55.9999958 magnetization 1.9870692
augmentation part 0.2683761 magnetization -0.1270498
Broyden mixing:
rms(total) = 0.15822E+01 rms(broyden)= 0.15822E+01
rms(prec ) = 0.17141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4859
1.7819 1.7819 1.1406 1.1406 1.0909 1.0031 0.8521 0.8521 0.5341 0.5341
0.6977 0.6977 0.5726 0.5726 0.6322 0.6322 0.3013 0.4064 0.4064 0.2748
0.2748 0.4842 0.4534 0.3964 0.2896 0.2896 0.3206 0.3206 0.2855 0.2855
0.1196 0.0806 0.0803 0.0803 0.1983 0.1278 0.1278 0.0031 0.0873 0.0873
0.0753 0.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.92349470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.86468543
PAW double counting = 19271969.31935590-19271947.19831713
entropy T*S EENTRO = -0.01440589
eigenvalues EBANDS = -537.94758211
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6081.52878969 eV
energy without entropy = 6081.54319558 energy(sigma->0) = 6081.53359165
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1439734E+01 (-0.2943882E+00)
number of electron 55.9999960 magnetization 1.9869682
augmentation part 0.2222034 magnetization -0.1397795
Broyden mixing:
rms(total) = 0.15629E+01 rms(broyden)= 0.15625E+01
rms(prec ) = 0.16994E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4944
1.7838 1.7838 0.9890 0.9890 1.0852 1.0852 1.0983 1.0099 0.8132 0.8132
0.6807 0.6807 0.4319 0.4319 0.4031 0.5314 0.5314 0.5729 0.5729 0.5223
0.2850 0.2850 0.3363 0.3363 0.4482 0.4143 0.3543 0.3543 0.2221 0.2221
0.2196 0.2196 0.1140 0.0992 0.0755 0.0755 0.0935 0.0935 0.0077 0.0366
0.0366 0.0589 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.71610336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.66898835
PAW double counting = 19275965.82822680-19275943.69038199
entropy T*S EENTRO = -0.02907786
eigenvalues EBANDS = -537.52167677
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.96852337 eV
energy without entropy = 6082.99760123 energy(sigma->0) = 6082.97821599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.1532245E+00 (-0.1408494E-01)
number of electron 55.9999960 magnetization 1.9866926
augmentation part 0.2254076 magnetization -0.1411500
Broyden mixing:
rms(total) = 0.15590E+01 rms(broyden)= 0.15590E+01
rms(prec ) = 0.16955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
1.7935 1.7935 0.9691 0.9691 1.0612 1.0612 1.0982 1.0123 0.8003 0.8003
0.6603 0.6603 0.4161 0.4161 0.5792 0.5792 0.3718 0.5606 0.5606 0.5328
0.5328 0.3029 0.3029 0.3123 0.3123 0.3948 0.3616 0.3616 0.2347 0.2347
0.1207 0.1207 0.1252 0.1252 0.0863 0.0863 0.1886 0.1886 0.1815 0.0077
0.0852 0.0852 0.0614 0.0614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.67050919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.54558836
PAW double counting = 19275922.80620805-19275900.66908824
entropy T*S EENTRO = -0.03027680
eigenvalues EBANDS = -537.59517153
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.81529883 eV
energy without entropy = 6082.84557563 energy(sigma->0) = 6082.82539110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.2046240E+00 (-0.1011200E-01)
number of electron 55.9999960 magnetization 1.9936217
augmentation part 0.2297980 magnetization -0.1305813
Broyden mixing:
rms(total) = 0.14921E+01 rms(broyden)= 0.14921E+01
rms(prec ) = 0.16318E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4479
1.3043 1.0894 1.0894 1.0103 1.0103 0.6624 0.6624 0.7177 0.7177 0.7716
0.7716 0.6576 0.6576 0.3282 0.3282 0.5153 0.5153 0.2175 0.2175 0.3243
0.3243 0.4505 0.4253 0.4253 0.3941 0.3700 0.3700 0.0901 0.0901 0.1082
0.1082 0.0426 0.0426 0.0092 0.1800 0.1800 0.2364 0.1987 0.1987 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -1999.44349605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.39839023
PAW double counting = 19276736.13905642-19276713.99872895
entropy T*S EENTRO = -0.02788025
eigenvalues EBANDS = -537.88521472
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.61067487 eV
energy without entropy = 6082.63855512 energy(sigma->0) = 6082.61996829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.1438707E+00 (-0.2593192E+01)
number of electron 55.9999951 magnetization 1.9970954
augmentation part 0.1821327 magnetization -0.1013876
Broyden mixing:
rms(total) = 0.28782E+01 rms(broyden)= 0.28775E+01
rms(prec ) = 0.29743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4527
1.3192 1.0601 1.0601 0.9292 0.9292 0.5913 0.5913 0.7555 0.7555 0.9102
0.6989 0.6989 0.2993 0.2993 0.6095 0.6095 0.6577 0.6577 0.2220 0.2220
0.4070 0.4070 0.4387 0.4055 0.4055 0.0890 0.0890 0.0561 0.1045 0.1045
0.2807 0.2807 0.0026 0.0607 0.0824 0.1885 0.1885 0.2521 0.2521 0.3257
0.2624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.75831830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.41509905
PAW double counting = 19399364.16762370-19399342.12630982
entropy T*S EENTRO = -0.04809495
eigenvalues EBANDS = -534.32400234
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.75454553 eV
energy without entropy = 6082.80264049 energy(sigma->0) = 6082.77057718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.4633163E-01 (-0.4835588E+00)
number of electron 55.9999957 magnetization 1.9985810
augmentation part 0.1441486 magnetization -0.1434660
Broyden mixing:
rms(total) = 0.21071E+01 rms(broyden)= 0.21066E+01
rms(prec ) = 0.22700E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4595
1.2954 1.1316 1.1316 0.9930 0.9930 0.9717 0.7927 0.7927 0.5477 0.5477
0.6938 0.6938 0.3065 0.3065 0.6614 0.6614 0.6127 0.6127 0.3618 0.3618
0.4921 0.4921 0.4075 0.4075 0.4121 0.1668 0.1668 0.3356 0.3356 0.2550
0.2550 0.0801 0.0801 0.0766 0.2465 0.0091 0.0091 0.1697 0.1697 0.0613
0.0997 0.0997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.99282040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.37485806
PAW double counting = 19418241.74480079-19418219.73871354
entropy T*S EENTRO = -0.03476945
eigenvalues EBANDS = -532.07368975
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.70821390 eV
energy without entropy = 6082.74298336 energy(sigma->0) = 6082.71980372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) : 0.1049005E+01 (-0.6965258E-01)
number of electron 55.9999958 magnetization 1.9998974
augmentation part 0.1463544 magnetization -0.1597560
Broyden mixing:
rms(total) = 0.24658E+01 rms(broyden)= 0.24657E+01
rms(prec ) = 0.26058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
1.3469 1.1772 1.1772 1.0847 1.0847 0.8277 0.8277 0.9687 0.5319 0.5319
0.6932 0.6932 0.7137 0.7137 0.3066 0.3066 0.4691 0.4691 0.6248 0.6064
0.4127 0.4127 0.5220 0.4436 0.4436 0.1859 0.1859 0.3573 0.3332 0.3332
0.2637 0.2637 0.0749 0.0840 0.0840 0.1529 0.1529 0.1828 0.0033 0.0828
0.0828 0.0457 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.47919796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.15430554
PAW double counting = 19422000.43901902-19421978.42966520
entropy T*S EENTRO = -0.04383211
eigenvalues EBANDS = -531.31195819
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6083.75721929 eV
energy without entropy = 6083.80105140 energy(sigma->0) = 6083.77182999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1346015E+01 (-0.1038061E+00)
number of electron 55.9999963 magnetization 2.0000268
augmentation part 0.1979186 magnetization -0.2052551
Broyden mixing:
rms(total) = 0.36564E+01 rms(broyden)= 0.36562E+01
rms(prec ) = 0.37415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4863
1.4179 1.0998 1.0998 1.1719 1.1719 0.9302 0.9302 0.9708 0.5836 0.5836
0.7310 0.7310 0.7402 0.7402 0.3524 0.3524 0.6881 0.6881 0.4125 0.4125
0.4036 0.4036 0.5181 0.4702 0.4702 0.1936 0.1936 0.1952 0.1952 0.4199
0.3271 0.3271 0.2813 0.2813 0.2861 0.0954 0.0413 0.0413 0.0043 0.0894
0.0894 0.0546 0.1213 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.18871006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.34767514
PAW double counting = 19406552.62499442-19406530.58824987
entropy T*S EENTRO = -0.04889514
eigenvalues EBANDS = -532.16415798
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.41120469 eV
energy without entropy = 6082.46009983 energy(sigma->0) = 6082.42750307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2811316E+00 (-0.3329305E-01)
number of electron 55.9999964 magnetization 1.9985940
augmentation part 0.1904264 magnetization -0.2164449
Broyden mixing:
rms(total) = 0.42755E+01 rms(broyden)= 0.42755E+01
rms(prec ) = 0.43519E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4640
1.2627 1.2627 1.0178 1.0178 0.5862 0.5862 0.9774 0.9774 0.8385 0.8385
0.2935 0.2935 0.7405 0.5418 0.5418 0.5489 0.5489 0.1651 0.4533 0.4533
0.4987 0.4368 0.4368 0.4555 0.2779 0.2779 0.3858 0.3591 0.2716 0.2716
0.1537 0.1537 0.0588 0.1975 0.0019 0.0095 0.0689 0.0689 0.1141 0.1141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.17399211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.57834641
PAW double counting = 19396448.40250875-19396426.35243018
entropy T*S EENTRO = -0.03905735
eigenvalues EBANDS = -532.15158738
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.69233632 eV
energy without entropy = 6082.73139367 energy(sigma->0) = 6082.70535544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) : 0.3198540E+01 (-0.8857017E+00)
number of electron 55.9999959 magnetization 1.9983318
augmentation part 0.1880215 magnetization -0.2056468
Broyden mixing:
rms(total) = 0.63968E+01 rms(broyden)= 0.63967E+01
rms(prec ) = 0.64521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4782
1.2949 1.2949 1.0991 1.0991 0.5713 0.5713 0.9818 0.9818 0.8734 0.8734
0.2732 0.2732 0.5368 0.5368 0.7048 0.7048 0.5223 0.5223 0.1626 0.1391
0.3052 0.3052 0.5548 0.4275 0.4275 0.4967 0.4337 0.4337 0.1464 0.1464
0.2565 0.2565 0.3869 0.3634 0.0018 0.0217 0.0664 0.0664 0.1193 0.1193
0.2546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.69505183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.19728335
PAW double counting = 19387900.57136413-19387878.53646274
entropy T*S EENTRO = -0.03421547
eigenvalues EBANDS = -530.04058921
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6085.89087642 eV
energy without entropy = 6085.92509189 energy(sigma->0) = 6085.90228158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 804
total energy-change (2. order) : 0.1804893E+01 (-0.4474881E+00)
number of electron 55.9999953 magnetization 1.9961357
augmentation part 0.2314552 magnetization -0.1523621
Broyden mixing:
rms(total) = 0.24501E+01 rms(broyden)= 0.24498E+01
rms(prec ) = 0.25673E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4853
1.2739 1.2739 1.0991 1.0991 1.0576 1.0046 1.0046 0.5628 0.5628 0.6290
0.6290 0.2823 0.2823 0.7243 0.7243 0.6612 0.6612 0.4998 0.4998 0.5952
0.3258 0.3258 0.5032 0.4427 0.4427 0.4107 0.4107 0.1341 0.1341 0.1573
0.1573 0.2072 0.2072 0.0013 0.0220 0.0668 0.0668 0.1273 0.1273 0.3507
0.3507 0.2821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.47263383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.07362871
PAW double counting = 19407201.13117087-19407179.12391782
entropy T*S EENTRO = -0.04694810
eigenvalues EBANDS = -528.29407819
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6087.69576981 eV
energy without entropy = 6087.74271791 energy(sigma->0) = 6087.71141917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.5513813E-01 (-0.1332808E+00)
number of electron 55.9999952 magnetization 1.9959879
augmentation part 0.2683660 magnetization -0.1345218
Broyden mixing:
rms(total) = 0.16281E+01 rms(broyden)= 0.16279E+01
rms(prec ) = 0.17801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4948
1.2057 1.2057 1.2483 1.2483 1.0513 1.0513 0.5254 0.5254 0.8557 0.8557
0.6197 0.6197 0.7558 0.7320 0.7320 0.6772 0.6772 0.4745 0.4745 0.2275
0.2275 0.5826 0.1612 0.1844 0.1844 0.4271 0.4271 0.4177 0.4177 0.3747
0.3747 0.2487 0.2487 0.3096 0.2237 0.2237 0.1250 0.1250 0.0853 0.0853
0.0048 0.0133 0.0410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.12927658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.62960970
PAW double counting = 19393587.16949570-19393565.16119033
entropy T*S EENTRO = -0.02581268
eigenvalues EBANDS = -529.16046606
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6087.75090794 eV
energy without entropy = 6087.77672062 energy(sigma->0) = 6087.75951216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.4555510E+00 (-0.1096493E-01)
number of electron 55.9999952 magnetization 1.9966816
augmentation part 0.2657634 magnetization -0.1303377
Broyden mixing:
rms(total) = 0.18911E+01 rms(broyden)= 0.18911E+01
rms(prec ) = 0.20081E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5150
1.3606 1.3606 1.3767 1.2118 1.2118 1.1040 0.9346 0.9346 0.5120 0.5120
0.5822 0.5822 0.8170 0.8170 0.2907 0.2907 0.7167 0.7167 0.4509 0.4509
0.6243 0.6243 0.1585 0.1585 0.3516 0.3516 0.1742 0.1742 0.4922 0.4201
0.4201 0.4046 0.4046 0.0030 0.0245 0.0245 0.0386 0.1320 0.1320 0.2032
0.2032 0.2945 0.2945 0.3189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.80108323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.86314807
PAW double counting = 19388296.19093887-19388274.17836359
entropy T*S EENTRO = -0.03814867
eigenvalues EBANDS = -529.25858071
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6088.20645892 eV
energy without entropy = 6088.24460760 energy(sigma->0) = 6088.21917515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1606433E+01 (-0.6584821E-01)
number of electron 55.9999950 magnetization 1.9976671
augmentation part 0.2673038 magnetization -0.1277584
Broyden mixing:
rms(total) = 0.24003E+01 rms(broyden)= 0.24002E+01
rms(prec ) = 0.24809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5111
1.8179 1.2581 1.2581 1.2226 1.2226 0.9333 0.9333 0.3533 0.8339 0.7379
0.7379 0.4546 0.4546 0.4985 0.4985 0.1633 0.2549 0.2549 0.5371 0.5371
0.5170 0.5170 0.5476 0.5476 0.5735 0.5457 0.0959 0.0959 0.1704 0.1704
0.0324 0.0324 0.0105 0.2745 0.2745 0.1262 0.1658 0.1658 0.3306 0.2870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.83737752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.99616956
PAW double counting = 19377468.03712326-19377446.01109828
entropy T*S EENTRO = -0.03607713
eigenvalues EBANDS = -528.76439600
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6089.81289207 eV
energy without entropy = 6089.84896920 energy(sigma->0) = 6089.82491778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 836
total energy-change (2. order) :-0.2980477E+01 (-0.8850535E+00)
number of electron 55.9999950 magnetization 1.9977696
augmentation part 0.3859553 magnetization -0.0612510
Broyden mixing:
rms(total) = 0.21730E+01 rms(broyden)= 0.21721E+01
rms(prec ) = 0.22424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5233
1.8277 1.2557 1.2557 1.2640 1.2640 1.0384 0.9587 0.9587 0.3546 0.7532
0.7532 0.4547 0.4547 0.5011 0.5011 0.7640 0.2348 0.5599 0.5599 0.5851
0.5225 0.5225 0.5299 0.5299 0.4498 0.4498 0.1312 0.1312 0.1963 0.1963
0.3303 0.2680 0.2680 0.0451 0.0748 0.0748 0.0034 0.0212 0.1046 0.1536
0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.76823404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.85768209
PAW double counting = 19389367.81541507-19389345.80678276
entropy T*S EENTRO = -0.06120672
eigenvalues EBANDS = -531.63300682
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6086.83241502 eV
energy without entropy = 6086.89362174 energy(sigma->0) = 6086.85281726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2095743E+01 (-0.2527365E+00)
number of electron 55.9999948 magnetization 1.9974584
augmentation part 0.4522462 magnetization -0.0173361
Broyden mixing:
rms(total) = 0.21649E+01 rms(broyden)= 0.21645E+01
rms(prec ) = 0.22801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5246
1.8913 1.2782 1.2782 1.2662 1.2662 1.0270 0.9656 0.9656 0.7872 0.7872
0.3546 0.4484 0.4484 0.4976 0.4976 0.2409 0.7176 0.5705 0.5705 0.4749
0.4749 0.5970 0.5504 0.5504 0.4778 0.4279 0.4279 0.3798 0.2593 0.2593
0.2685 0.1134 0.1134 0.1430 0.1430 0.0440 0.0440 0.1542 0.1131 0.1131
0.0227 0.0227
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.39275582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.57509223
PAW double counting = 19380717.33788935-19380695.30217604
entropy T*S EENTRO = -0.01472542
eigenvalues EBANDS = -531.70371405
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6088.92815843 eV
energy without entropy = 6088.94288386 energy(sigma->0) = 6088.93306691
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1323263E+01 (-0.1049757E+00)
number of electron 55.9999948 magnetization 1.9978716
augmentation part 0.4806954 magnetization -0.0139879
Broyden mixing:
rms(total) = 0.25052E+01 rms(broyden)= 0.25051E+01
rms(prec ) = 0.26273E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
1.8929 1.2827 1.2827 1.2660 1.2660 0.8938 0.8938 0.9314 0.9314 0.5207
0.5207 0.3172 0.6391 0.6391 0.2547 0.2547 0.7321 0.7321 0.6411 0.6411
0.5381 0.5381 0.3944 0.3944 0.5166 0.5166 0.0942 0.1019 0.1019 0.1903
0.1903 0.0147 0.1451 0.1451 0.0100 0.0569 0.1918 0.2231 0.3203 0.3203
0.5592 0.4734 0.5118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.17477899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.81590516
PAW double counting = 19381255.01548824-19381232.96483209
entropy T*S EENTRO = 0.01505099
eigenvalues EBANDS = -532.53048605
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6087.60489544 eV
energy without entropy = 6087.58984445 energy(sigma->0) = 6087.59987844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.4342426E+00 (-0.9589885E-01)
number of electron 55.9999949 magnetization 1.9975813
augmentation part 0.4496457 magnetization -0.0298195
Broyden mixing:
rms(total) = 0.20586E+01 rms(broyden)= 0.20585E+01
rms(prec ) = 0.21728E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5397
1.9599 1.3445 1.3445 1.2408 1.2408 0.8030 0.8030 0.9269 0.9269 0.7441
0.7441 0.4708 0.4708 0.3476 0.7583 0.7583 0.6748 0.6748 0.5173 0.5173
0.4124 0.4124 0.5874 0.5874 0.5055 0.5055 0.2892 0.2892 0.1940 0.1844
0.1844 0.4951 0.1088 0.1088 0.4007 0.2928 0.2274 0.2274 0.1414 0.1414
0.1346 0.0354 0.0005 0.0103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.48191332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.85499955
PAW double counting = 19376183.63693459-19376161.59948002
entropy T*S EENTRO = -0.03789155
eigenvalues EBANDS = -531.76205940
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6088.03913804 eV
energy without entropy = 6088.07702958 energy(sigma->0) = 6088.05176855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) : 0.9404487E+00 (-0.3710296E-01)
number of electron 55.9999948 magnetization 1.9966807
augmentation part 0.4699170 magnetization -0.0145013
Broyden mixing:
rms(total) = 0.22829E+01 rms(broyden)= 0.22829E+01
rms(prec ) = 0.24056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5176
1.8423 1.1576 1.1576 0.9954 0.9954 0.7349 0.7349 0.3922 0.3922 0.7627
0.7627 0.3744 0.3744 0.8247 0.8247 0.6398 0.6398 0.6725 0.6725 0.6110
0.6110 0.2028 0.4259 0.4259 0.5280 0.4823 0.4363 0.4363 0.4067 0.0965
0.2524 0.1173 0.1173 0.1758 0.1758 0.1549 0.0165 0.0318 0.0318 0.0183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.23696091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 126.51122355
PAW double counting = 19377783.54895636-19377761.51058395
entropy T*S EENTRO = -0.01451301
eigenvalues EBANDS = -531.74708348
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6088.97958676 eV
energy without entropy = 6088.99409977 energy(sigma->0) = 6088.98442443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 776
total energy-change (2. order) :-0.4676973E+01 (-0.9056706E+00)
number of electron 55.9999954 magnetization 1.9959426
augmentation part 0.2893660 magnetization -0.0977244
Broyden mixing:
rms(total) = 0.22813E+01 rms(broyden)= 0.22789E+01
rms(prec ) = 0.22902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5181
1.9148 1.1439 1.1439 0.9994 0.9994 0.7322 0.7322 0.7718 0.7718 0.3764
0.3764 0.7693 0.7693 0.8083 0.8083 0.4486 0.4486 0.3031 0.3031 0.1743
0.1743 0.5675 0.5675 0.6300 0.6300 0.5206 0.5206 0.1575 0.1575 0.0274
0.0274 0.0140 0.0162 0.1653 0.1653 0.0854 0.2426 0.5263 0.4313 0.4313
0.3892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.88170895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.41014918
PAW double counting = 19356121.55425888-19356099.53552497
entropy T*S EENTRO = -0.04433254
eigenvalues EBANDS = -532.62877607
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6084.30261371 eV
energy without entropy = 6084.34694625 energy(sigma->0) = 6084.31739122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.9554091E+00 (-0.2044616E+00)
number of electron 55.9999949 magnetization 1.9952670
augmentation part 0.3703488 magnetization -0.0322267
Broyden mixing:
rms(total) = 0.16451E+01 rms(broyden)= 0.16446E+01
rms(prec ) = 0.17209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
1.7882 1.1617 1.1617 0.9286 0.9286 1.0017 1.0017 0.9889 0.9889 0.3531
0.3531 0.6826 0.6826 0.7862 0.7862 0.1839 0.1839 0.2762 0.2762 0.4539
0.4539 0.0452 0.0814 0.0814 0.0158 0.0417 0.0417 0.1761 0.1761 0.5729
0.5729 0.6211 0.6211 0.3055 0.3055 0.4390 0.4390 0.4803 0.4803 0.2913
0.4360 0.5530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.46357265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.23878852
PAW double counting = 19367058.41668624-19367036.38759683
entropy T*S EENTRO = -0.03777977
eigenvalues EBANDS = -533.84786906
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6083.34720463 eV
energy without entropy = 6083.38498439 energy(sigma->0) = 6083.35979788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.1316279E+01 (-0.1733777E+00)
number of electron 55.9999947 magnetization 1.9963671
augmentation part 0.4065903 magnetization -0.0066044
Broyden mixing:
rms(total) = 0.15159E+01 rms(broyden)= 0.15156E+01
rms(prec ) = 0.16160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5483
1.9332 1.0829 1.0829 1.1599 1.1599 1.0445 1.0445 0.8754 0.8754 0.6609
0.6609 0.8953 0.8623 0.3977 0.3977 0.3199 0.3199 0.6693 0.6693 0.1826
0.1826 0.6237 0.6237 0.6199 0.6199 0.4033 0.4033 0.4115 0.4115 0.5236
0.4713 0.4713 0.3741 0.3741 0.1866 0.1866 0.0397 0.0767 0.0767 0.1064
0.0415 0.0415 0.0117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.62178081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.55721456
PAW double counting = 19373020.82475175-19372998.79637628
entropy T*S EENTRO = -0.03785220
eigenvalues EBANDS = -534.32357920
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.03092600 eV
energy without entropy = 6082.06877820 energy(sigma->0) = 6082.04354340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.6622172E+00 (-0.2873059E+00)
number of electron 55.9999950 magnetization 1.9947803
augmentation part 0.3579601 magnetization -0.0588572
Broyden mixing:
rms(total) = 0.26964E+01 rms(broyden)= 0.26958E+01
rms(prec ) = 0.27185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.9223 1.1082 1.1082 1.0652 1.0652 1.1141 1.0393 1.0393 0.3292 0.3292
0.6142 0.6142 0.4159 0.4159 0.2452 0.9378 0.7947 0.7947 0.7060 0.7060
0.3445 0.3445 0.6876 0.6876 0.4428 0.4428 0.6464 0.6464 0.0731 0.0731
0.0860 0.0860 0.0090 0.0436 0.0507 0.1187 0.1736 0.1736 0.5454 0.5454
0.4682 0.4682 0.3793 0.4052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2004.30795339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.38170681
PAW double counting = 19378146.11164581-19378124.08021693
entropy T*S EENTRO = -0.00941411
eigenvalues EBANDS = -534.15560753
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6081.36870884 eV
energy without entropy = 6081.37812295 energy(sigma->0) = 6081.37184688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2006972E+01 (-0.3864388E+00)
number of electron 55.9999947 magnetization 1.9935847
augmentation part 0.3752011 magnetization -0.0298160
Broyden mixing:
rms(total) = 0.30732E+01 rms(broyden)= 0.30730E+01
rms(prec ) = 0.31172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5351
1.6583 1.3858 1.1639 1.0233 1.0233 1.0395 1.0395 0.3819 0.3819 0.5610
0.5610 0.8221 0.8221 0.8683 0.8472 0.3538 0.3538 0.6291 0.6291 0.5924
0.5924 0.5364 0.5364 0.3895 0.3895 0.4225 0.4225 0.4754 0.4048 0.1134
0.1134 0.2195 0.0734 0.1454 0.1454 0.0291 0.0291 0.1311 0.0433 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.31270952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.26303981
PAW double counting = 19366714.16711450-19366692.10819613
entropy T*S EENTRO = -0.04145126
eigenvalues EBANDS = -536.03460909
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.36173651 eV
energy without entropy = 6079.40318777 energy(sigma->0) = 6079.37555360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.2852682E-01 (-0.3009423E+00)
number of electron 55.9999949 magnetization 1.9928885
augmentation part 0.3465586 magnetization -0.0520870
Broyden mixing:
rms(total) = 0.27737E+01 rms(broyden)= 0.27735E+01
rms(prec ) = 0.28056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5398
1.7461 1.3144 1.3144 1.0752 1.0752 1.0338 1.0338 0.8750 0.8171 0.8171
0.3885 0.3885 0.5529 0.5529 0.7354 0.7354 0.6427 0.6427 0.6053 0.6053
0.3643 0.3643 0.5288 0.5288 0.5046 0.5046 0.3628 0.3628 0.2820 0.2820
0.1322 0.2242 0.0923 0.0923 0.1374 0.1374 0.0441 0.0152 0.1175 0.0572
0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.07645250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.56857355
PAW double counting = 19348669.55329800-19348647.45530752
entropy T*S EENTRO = -0.02949126
eigenvalues EBANDS = -536.59890512
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.39026333 eV
energy without entropy = 6079.41975459 energy(sigma->0) = 6079.40009375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) : 0.4374745E-01 (-0.1568756E+00)
number of electron 55.9999950 magnetization 1.9919501
augmentation part 0.3805907 magnetization -0.0432794
Broyden mixing:
rms(total) = 0.28715E+01 rms(broyden)= 0.28714E+01
rms(prec ) = 0.29222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5438
1.5363 1.3677 1.3677 1.1155 1.1155 1.1274 1.1274 0.4135 0.4135 0.8339
0.8339 0.5496 0.5496 0.6669 0.6669 0.7737 0.7737 0.1881 0.3113 0.3113
0.5815 0.5815 0.6482 0.6482 0.3275 0.3275 0.5438 0.5438 0.5207 0.3683
0.3344 0.3344 0.2973 0.0805 0.0805 0.1540 0.1540 0.0213 0.0213 0.0521
0.0918 0.0824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.62381692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.87595053
PAW double counting = 19337985.57560986-19337963.43616723
entropy T*S EENTRO = -0.04437071
eigenvalues EBANDS = -537.34174295
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.43401078 eV
energy without entropy = 6079.47838149 energy(sigma->0) = 6079.44880102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.1393090E+00 (-0.5011511E-01)
number of electron 55.9999947 magnetization 1.9925374
augmentation part 0.3788583 magnetization -0.0219104
Broyden mixing:
rms(total) = 0.24834E+01 rms(broyden)= 0.24833E+01
rms(prec ) = 0.25383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5559
1.5260 1.5260 1.5446 1.3219 1.3219 0.9716 0.9716 0.9053 0.8763 0.8763
0.5913 0.5913 0.3644 0.3644 0.7078 0.7078 0.6327 0.6327 0.3830 0.3830
0.2197 0.5706 0.5706 0.6012 0.5622 0.5622 0.3501 0.3501 0.5287 0.4486
0.3775 0.3775 0.1064 0.2514 0.1934 0.1934 0.0703 0.0703 0.0869 0.0869
0.0131 0.0570 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.39158264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.05523090
PAW double counting = 19333663.59464681-19333641.44033991
entropy T*S EENTRO = -0.05138558
eigenvalues EBANDS = -537.62179798
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.57331979 eV
energy without entropy = 6079.62470537 energy(sigma->0) = 6079.59044831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 764
total energy-change (2. order) : 0.5135198E+00 (-0.1424443E+00)
number of electron 55.9999951 magnetization 1.9926440
augmentation part 0.3927598 magnetization -0.0384837
Broyden mixing:
rms(total) = 0.22616E+01 rms(broyden)= 0.22615E+01
rms(prec ) = 0.23209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
1.8214 1.4254 1.4254 1.2655 1.2655 0.9131 0.9131 0.4779 1.0330 1.0330
0.9348 0.5062 0.5062 0.6461 0.6461 0.2267 0.6628 0.6628 0.1478 0.1478
0.6284 0.6284 0.6401 0.5149 0.5149 0.3361 0.3361 0.4151 0.4151 0.1023
0.1023 0.2188 0.2188 0.0063 0.0063 0.0760 0.0760 0.0613 0.5517 0.3468
0.3468 0.2976 0.4604 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.52250366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.39900526
PAW double counting = 19331533.93332027-19331511.76120236
entropy T*S EENTRO = -0.05859223
eigenvalues EBANDS = -537.33173585
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.08683963 eV
energy without entropy = 6080.14543186 energy(sigma->0) = 6080.10637037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 860
total energy-change (2. order) : 0.2351338E+00 (-0.4013002E-01)
number of electron 55.9999953 magnetization 1.9905390
augmentation part 0.3939631 magnetization -0.0501297
Broyden mixing:
rms(total) = 0.20453E+01 rms(broyden)= 0.20453E+01
rms(prec ) = 0.21045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5368
1.8287 1.4925 1.4925 1.1198 1.1198 0.8505 0.8505 0.8866 0.8866 0.7964
0.7964 0.5934 0.5934 0.6528 0.6528 0.4500 0.4500 0.3011 0.2579 0.6595
0.6112 0.5622 0.4751 0.4265 0.4265 0.1497 0.1497 0.3809 0.2498 0.2498
0.2618 0.2618 0.0373 0.0125 0.0016 0.0358 0.0901 0.0901 0.0948 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.55747404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.46575068
PAW double counting = 19331046.42914310-19331024.26031110
entropy T*S EENTRO = -0.05570598
eigenvalues EBANDS = -537.12797743
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.32197342 eV
energy without entropy = 6080.37767941 energy(sigma->0) = 6080.34054208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.2041409E+01 (-0.1231230E+01)
number of electron 55.9999937 magnetization 1.9901648
augmentation part 0.3286687 magnetization 0.0400464
Broyden mixing:
rms(total) = 0.15490E+01 rms(broyden)= 0.15476E+01
rms(prec ) = 0.15816E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
1.7675 1.4602 1.4602 1.1201 1.1201 0.9759 0.9759 0.6911 0.6911 0.8511
0.8511 0.3343 0.6575 0.6575 0.7211 0.7211 0.4732 0.4732 0.6511 0.6289
0.6015 0.2200 0.2200 0.4872 0.2407 0.2407 0.4235 0.2859 0.2859 0.1124
0.1124 0.3210 0.3210 0.1147 0.1147 0.0069 0.0091 0.0615 0.0615 0.2212
0.1580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.51969549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.65496774
PAW double counting = 19340155.12303991-19340133.00533096
entropy T*S EENTRO = -0.00640097
eigenvalues EBANDS = -536.31174605
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.36338236 eV
energy without entropy = 6082.36978333 energy(sigma->0) = 6082.36551602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1544053E+01 (-0.3444074E+00)
number of electron 55.9999935 magnetization 1.9900721
augmentation part 0.3178421 magnetization 0.0521524
Broyden mixing:
rms(total) = 0.17346E+01 rms(broyden)= 0.17344E+01
rms(prec ) = 0.17622E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5255
1.7729 1.4485 1.4485 1.1901 0.9891 0.9891 1.0649 0.6766 0.6766 0.3308
0.8426 0.8426 0.6611 0.6611 0.7371 0.7371 0.4611 0.4611 0.6378 0.6378
0.2360 0.2360 0.5665 0.5062 0.2310 0.2310 0.4069 0.2821 0.2821 0.3167
0.3015 0.3015 0.1054 0.1054 0.1474 0.1474 0.0088 0.0258 0.0258 0.0903
0.0903 0.1605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.32002093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.89484145
PAW double counting = 19335897.44966368-19335875.33183226
entropy T*S EENTRO = 0.00685964
eigenvalues EBANDS = -537.30873032
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.81932944 eV
energy without entropy = 6080.81246981 energy(sigma->0) = 6080.81704290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) :-0.9573236E-01 (-0.1661653E-01)
number of electron 55.9999934 magnetization 1.9901497
augmentation part 0.3231250 magnetization 0.0625220
Broyden mixing:
rms(total) = 0.17167E+01 rms(broyden)= 0.17167E+01
rms(prec ) = 0.17458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5325
1.7436 1.3351 1.3351 1.1919 0.8130 0.8130 1.0639 0.9359 0.9359 0.3307
0.8757 0.8017 0.8017 0.3281 0.3281 0.7734 0.6493 0.6493 0.4609 0.4609
0.6437 0.6437 0.5198 0.5198 0.5740 0.1780 0.1780 0.4580 0.2830 0.2830
0.3665 0.3280 0.3280 0.0672 0.0672 0.1815 0.1815 0.0088 0.0472 0.0472
0.0630 0.1617 0.1407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.18716883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.87580324
PAW double counting = 19338358.56291522-19338336.44116290
entropy T*S EENTRO = 0.02093478
eigenvalues EBANDS = -537.53627262
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.72359708 eV
energy without entropy = 6080.70266230 energy(sigma->0) = 6080.71661882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 820
total energy-change (2. order) :-0.1388964E+00 (-0.5775806E-02)
number of electron 55.9999934 magnetization 1.9898381
augmentation part 0.3245201 magnetization 0.0624285
Broyden mixing:
rms(total) = 0.16937E+01 rms(broyden)= 0.16937E+01
rms(prec ) = 0.17233E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
1.8795 1.3014 1.3014 1.1489 1.0999 0.6550 0.6550 0.9145 0.9145 0.9638
0.9638 0.8758 0.7233 0.7233 0.3363 0.5780 0.5780 0.7741 0.6398 0.6398
0.6367 0.6367 0.2354 0.2354 0.5711 0.4908 0.1063 0.2884 0.2884 0.3497
0.3497 0.3168 0.3168 0.2636 0.2636 0.1370 0.1370 0.1479 0.1479 0.0039
0.0039 0.0928 0.0928 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2001.17041808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.80059826
PAW double counting = 19340061.61872955-19340039.49696919
entropy T*S EENTRO = 0.02174370
eigenvalues EBANDS = -537.61753172
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6080.58470071 eV
energy without entropy = 6080.56295700 energy(sigma->0) = 6080.57745280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.2224156E+01 (-0.2020399E+01)
number of electron 55.9999937 magnetization 1.9889571
augmentation part 0.2971480 magnetization 0.0268367
Broyden mixing:
rms(total) = 0.12073E+01 rms(broyden)= 0.12068E+01
rms(prec ) = 0.12398E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
2.3404 1.1970 1.1970 1.1766 1.1766 0.4786 0.8698 0.8698 0.9536 0.9536
0.7399 0.7399 0.8728 0.7287 0.4797 0.4797 0.5637 0.5545 0.5545 0.2227
0.4802 0.3614 0.3614 0.3782 0.3782 0.1890 0.1890 0.2358 0.2358 0.1500
0.1500 0.2707 0.2062 0.2062 0.0292 0.0292 0.1137 0.0602 0.0602 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2002.36015224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.37320487
PAW double counting = 19328451.95158683-19328429.78284003
entropy T*S EENTRO = -0.03434986
eigenvalues EBANDS = -535.76714099
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.80885677 eV
energy without entropy = 6082.84320663 energy(sigma->0) = 6082.82030672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) :-0.3785250E+01 (-0.8616804E+00)
number of electron 55.9999938 magnetization 1.9890821
augmentation part 0.2865447 magnetization 0.0318626
Broyden mixing:
rms(total) = 0.25330E+01 rms(broyden)= 0.25326E+01
rms(prec ) = 0.25840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
2.2608 1.2457 1.2457 1.1620 1.1620 0.4785 0.8765 0.8765 0.7466 0.7466
0.9079 0.9079 0.8791 0.7887 0.4957 0.4957 0.2251 0.6323 0.5450 0.5450
0.4627 0.4627 0.4931 0.3563 0.3563 0.1827 0.1827 0.4071 0.2642 0.2642
0.1495 0.1495 0.0292 0.0292 0.2022 0.2022 0.0406 0.0583 0.0583 0.1142
0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.65863471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.25257694
PAW double counting = 19354452.59121154-19354430.54342959
entropy T*S EENTRO = -0.07129283
eigenvalues EBANDS = -535.97537255
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.02360698 eV
energy without entropy = 6079.09489981 energy(sigma->0) = 6079.04737125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4925829E+00 (-0.1219901E+00)
number of electron 55.9999944 magnetization 1.9885170
augmentation part 0.3212153 magnetization 0.0103343
Broyden mixing:
rms(total) = 0.14611E+01 rms(broyden)= 0.14607E+01
rms(prec ) = 0.15210E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5432
2.2071 1.2548 1.2548 0.5340 1.0705 1.0705 0.8401 0.8401 0.8957 0.8957
0.9139 0.9139 0.9052 0.5106 0.5106 0.6457 0.6457 0.7278 0.1960 0.2063
0.2063 0.6452 0.6183 0.5043 0.4902 0.4902 0.3888 0.3888 0.3992 0.2608
0.2608 0.1222 0.1222 0.0225 0.0225 0.0327 0.0513 0.0513 0.1584 0.1584
0.1655 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2003.70011676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.82617738
PAW double counting = 19353712.96488182-19353690.92488801
entropy T*S EENTRO = -0.10547116
eigenvalues EBANDS = -535.95810735
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.53102409 eV
energy without entropy = 6078.63649525 energy(sigma->0) = 6078.56618115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2049789E+00 (-0.1203655E+00)
number of electron 55.9999951 magnetization 1.9878704
augmentation part 0.2506911 magnetization -0.0422305
Broyden mixing:
rms(total) = 0.18060E+01 rms(broyden)= 0.18052E+01
rms(prec ) = 0.18219E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5475
2.1307 1.2585 1.2585 1.1069 1.1069 0.5289 0.9085 0.9085 1.0994 0.9118
0.9118 0.9122 0.8519 0.8519 0.6564 0.6564 0.4592 0.4592 0.1951 0.1972
0.1972 0.6228 0.6228 0.5917 0.5002 0.5002 0.3949 0.3949 0.4244 0.2895
0.2895 0.1846 0.1846 0.0924 0.0924 0.0331 0.0331 0.0926 0.0926 0.0332
0.0487 0.2288 0.2288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2004.40864517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.87092219
PAW double counting = 19333121.06726594-19333099.03002160
entropy T*S EENTRO = -0.04311006
eigenvalues EBANDS = -535.14895649
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.73600299 eV
energy without entropy = 6078.77911305 energy(sigma->0) = 6078.75037301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.9710184E-01 (-0.3377808E-01)
number of electron 55.9999951 magnetization 1.9870629
augmentation part 0.2607480 magnetization -0.0372950
Broyden mixing:
rms(total) = 0.17489E+01 rms(broyden)= 0.17489E+01
rms(prec ) = 0.17679E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5625
2.3643 1.0632 1.0632 1.2014 1.2014 1.1007 1.1007 1.0535 0.9395 0.9395
0.4806 0.9167 0.9167 0.7046 0.7046 0.7652 0.4347 0.4347 0.2155 0.2544
0.2544 0.6374 0.6374 0.6496 0.5933 0.5358 0.5358 0.3863 0.3863 0.4268
0.1306 0.1420 0.1420 0.2292 0.2292 0.0301 0.0301 0.0151 0.0344 0.0438
0.3077 0.1043 0.1686 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2004.29654085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.79040475
PAW double counting = 19320933.35476541-19320911.32667034
entropy T*S EENTRO = -0.06641289
eigenvalues EBANDS = -535.24519309
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.63890116 eV
energy without entropy = 6078.70531405 energy(sigma->0) = 6078.66103879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 796
total energy-change (2. order) : 0.4123581E+00 (-0.1221921E+00)
number of electron 55.9999949 magnetization 1.9902397
augmentation part 0.2705536 magnetization -0.0187391
Broyden mixing:
rms(total) = 0.26269E+01 rms(broyden)= 0.26266E+01
rms(prec ) = 0.26650E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.5991 1.1923 1.1923 0.9390 0.9390 0.4214 0.9955 0.9955 0.8423 0.8423
0.9043 0.9043 0.8567 0.4764 0.4764 0.6420 0.6420 0.6298 0.4068 0.4068
0.5783 0.5135 0.5135 0.5071 0.4698 0.4000 0.1703 0.1611 0.1611 0.2460
0.2460 0.1375 0.1375 0.0295 0.0295 0.0362 0.0362 0.2009 0.1469 0.1153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2004.43311550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.04950312
PAW double counting = 19297839.60147589-19297817.56803169
entropy T*S EENTRO = -0.07385740
eigenvalues EBANDS = -534.95326336
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.05125924 eV
energy without entropy = 6079.12511664 energy(sigma->0) = 6079.07587837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.9436544E-01 (-0.1884964E+00)
number of electron 55.9999955 magnetization 1.9917943
augmentation part 0.3419854 magnetization -0.0634793
Broyden mixing:
rms(total) = 0.16541E+01 rms(broyden)= 0.16536E+01
rms(prec ) = 0.16873E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5607
2.6228 1.3378 1.1924 0.9423 0.9423 1.0078 1.0078 0.9748 0.9748 0.4003
0.8254 0.8254 0.7852 0.6550 0.6550 0.5196 0.5196 0.6249 0.5829 0.5829
0.5447 0.5447 0.1562 0.1680 0.1680 0.5045 0.2894 0.2894 0.4532 0.4118
0.2995 0.2995 0.0337 0.0337 0.1330 0.1330 0.0275 0.0275 0.1991 0.1463
0.1463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.06361208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.29341217
PAW double counting = 19296282.36748248-19296260.28482132
entropy T*S EENTRO = -0.02431549
eigenvalues EBANDS = -534.57106928
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.14562467 eV
energy without entropy = 6079.16994017 energy(sigma->0) = 6079.15372984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.6063142E+00 (-0.3437063E+00)
number of electron 55.9999951 magnetization 1.9924500
augmentation part 0.2850063 magnetization -0.0492917
Broyden mixing:
rms(total) = 0.19910E+01 rms(broyden)= 0.19906E+01
rms(prec ) = 0.20172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5737
2.6228 1.4715 1.3036 1.3036 0.9852 0.9852 0.8863 0.8863 0.9393 0.9393
0.3579 0.9662 0.2396 0.8418 0.4982 0.4982 0.5775 0.5775 0.6827 0.6827
0.1519 0.1519 0.3090 0.3090 0.0345 0.0345 0.0140 0.1072 0.1072 0.0734
0.2038 0.2038 0.1530 0.2567 0.2567 0.5028 0.5028 0.3951 0.3951 0.5056
0.5832 0.5980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.26689399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.59007463
PAW double counting = 19286652.75923609-19286630.64871287
entropy T*S EENTRO = -0.01020341
eigenvalues EBANDS = -533.10010976
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.75193887 eV
energy without entropy = 6079.76214228 energy(sigma->0) = 6079.75534001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1854271E+01 (-0.3083851E+00)
number of electron 55.9999949 magnetization 1.9929331
augmentation part 0.2704896 magnetization -0.0313448
Broyden mixing:
rms(total) = 0.20388E+01 rms(broyden)= 0.20387E+01
rms(prec ) = 0.20689E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5818
2.6232 1.4849 1.4849 1.4858 0.9430 0.9430 0.8711 0.8711 1.0081 0.9349
0.9349 0.3402 0.8374 0.7928 0.7928 0.2711 0.5085 0.5085 0.5288 0.5288
0.4997 0.4997 0.5886 0.5886 0.5345 0.4648 0.4648 0.3125 0.3125 0.1345
0.1345 0.0784 0.3386 0.2608 0.2608 0.0229 0.0172 0.1080 0.1080 0.0641
0.1929 0.1929 0.1458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.65731578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.67466703
PAW double counting = 19294552.99733561-19294530.85756801
entropy T*S EENTRO = -0.01227151
eigenvalues EBANDS = -531.96718554
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6081.60620999 eV
energy without entropy = 6081.61848150 energy(sigma->0) = 6081.61030049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.8475236E+00 (-0.9843926E-01)
number of electron 55.9999951 magnetization 1.9929305
augmentation part 0.2935892 magnetization -0.0362209
Broyden mixing:
rms(total) = 0.19836E+01 rms(broyden)= 0.19835E+01
rms(prec ) = 0.20015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5913
2.8946 1.4778 1.4778 1.4563 1.0105 1.0105 0.4397 0.4397 1.0244 0.9297
0.9297 0.7611 0.7611 0.8252 0.7556 0.7556 0.7377 0.7377 0.7235 0.5201
0.5201 0.4865 0.4865 0.5652 0.5346 0.4749 0.4749 0.3571 0.3571 0.2497
0.2497 0.1490 0.1490 0.0951 0.1169 0.1169 0.0473 0.0473 0.0090 0.0312
0.0959 0.3144 0.2659 0.1556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.86191261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.18200599
PAW double counting = 19300294.70955282-19300272.56378231
entropy T*S EENTRO = -0.01888542
eigenvalues EBANDS = -531.42179309
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.45373357 eV
energy without entropy = 6082.47261899 energy(sigma->0) = 6082.46002871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 812
total energy-change (2. order) : 0.2037250E-02 (-0.2655276E-02)
number of electron 55.9999951 magnetization 1.9919563
augmentation part 0.2937127 magnetization -0.0371721
Broyden mixing:
rms(total) = 0.19866E+01 rms(broyden)= 0.19866E+01
rms(prec ) = 0.20043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5678
2.8124 1.4015 1.2342 1.2342 0.9838 0.9838 0.5483 0.9245 0.9245 0.9034
0.8383 0.8383 0.2661 0.2661 0.6086 0.6086 0.6272 0.6272 0.5830 0.5830
0.6009 0.4816 0.4816 0.3769 0.3769 0.4784 0.4410 0.2163 0.2163 0.1070
0.2748 0.2748 0.1842 0.0372 0.0271 0.0271 0.1017 0.0823 0.0823 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.86582124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.17468867
PAW double counting = 19300369.50831728-19300347.36262495
entropy T*S EENTRO = -0.01854356
eigenvalues EBANDS = -531.40879356
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.45577082 eV
energy without entropy = 6082.47431439 energy(sigma->0) = 6082.46195201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.7005154E+00 (-0.2404932E+00)
number of electron 55.9999948 magnetization 1.9921336
augmentation part 0.2282253 magnetization -0.0256548
Broyden mixing:
rms(total) = 0.20849E+01 rms(broyden)= 0.20844E+01
rms(prec ) = 0.21443E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5642
2.6834 1.3500 1.3500 0.6656 0.9763 0.9763 1.1112 0.9374 0.9374 0.9328
0.9328 0.8827 0.6769 0.6769 0.6859 0.6859 0.6001 0.4938 0.4938 0.5254
0.5254 0.2690 0.2690 0.4894 0.4307 0.3205 0.3205 0.2532 0.2532 0.2580
0.2580 0.0806 0.0542 0.0488 0.0488 0.1679 0.1465 0.1465 0.0257 0.0955
0.0955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.47926036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.81295434
PAW double counting = 19280104.41089101-19280082.30144980
entropy T*S EENTRO = 0.01533829
eigenvalues EBANDS = -531.13176621
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6081.75525546 eV
energy without entropy = 6081.73991717 energy(sigma->0) = 6081.75014270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.5972660E+00 (-0.2849780E-01)
number of electron 55.9999949 magnetization 1.9924202
augmentation part 0.2306683 magnetization -0.0248965
Broyden mixing:
rms(total) = 0.19944E+01 rms(broyden)= 0.19944E+01
rms(prec ) = 0.20514E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5666
2.6450 1.4670 0.5635 0.5635 0.9664 0.9664 0.9694 0.9694 1.0899 1.0899
1.0022 1.0022 0.9029 0.6457 0.6457 0.5515 0.5515 0.6677 0.6677 0.2140
0.2140 0.2494 0.2494 0.5303 0.5303 0.5821 0.2985 0.2985 0.4660 0.4660
0.3502 0.3502 0.2336 0.2336 0.1443 0.1443 0.0422 0.0422 0.0229 0.1186
0.0407 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.55766738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.17842757
PAW double counting = 19280336.96585426-19280314.85591411
entropy T*S EENTRO = 0.00765819
eigenvalues EBANDS = -530.81438527
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.35252145 eV
energy without entropy = 6082.34486326 energy(sigma->0) = 6082.34996872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.1680460E+00 (-0.1860124E-01)
number of electron 55.9999951 magnetization 1.9917663
augmentation part 0.2345091 magnetization -0.0182859
Broyden mixing:
rms(total) = 0.18368E+01 rms(broyden)= 0.18367E+01
rms(prec ) = 0.18910E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5842
2.6483 1.0838 1.3963 1.2513 1.2513 0.8331 0.8331 1.0069 1.0069 0.4724
0.4724 0.9651 0.9651 0.8345 0.8345 0.8255 0.6474 0.6474 0.5496 0.5496
0.5726 0.5726 0.5522 0.5522 0.5175 0.3842 0.3842 0.4289 0.2407 0.2407
0.1407 0.1407 0.3013 0.2174 0.2174 0.0846 0.0846 0.1126 0.1126 0.1409
0.0144 0.0031 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.43100531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.28901236
PAW double counting = 19282869.07931412-19282846.96224802
entropy T*S EENTRO = -0.00528728
eigenvalues EBANDS = -530.87776656
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.52056749 eV
energy without entropy = 6082.52585477 energy(sigma->0) = 6082.52232992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) : 0.1566607E+01 (-0.1157411E+00)
number of electron 55.9999950 magnetization 1.9918499
augmentation part 0.2405267 magnetization -0.0285473
Broyden mixing:
rms(total) = 0.16280E+01 rms(broyden)= 0.16279E+01
rms(prec ) = 0.16803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
2.6524 1.4033 1.6538 0.8251 0.8251 1.0772 1.0772 1.1375 1.0817 1.0817
0.4136 0.4136 0.9116 0.8216 0.8216 0.8142 0.6860 0.6860 0.5945 0.5945
0.5611 0.5611 0.5512 0.5512 0.5513 0.4361 0.4361 0.1578 0.1578 0.4340
0.2367 0.2367 0.3077 0.3077 0.2304 0.2304 0.1826 0.0187 0.0510 0.0510
0.0706 0.0706 0.0302 0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.24230083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.24537953
PAW double counting = 19270455.31575434-19270433.17471020
entropy T*S EENTRO = -0.01363896
eigenvalues EBANDS = -530.47185749
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6084.08717458 eV
energy without entropy = 6084.10081353 energy(sigma->0) = 6084.09172090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.2367470E+00 (-0.8905915E-02)
number of electron 55.9999950 magnetization 1.9920249
augmentation part 0.2375930 magnetization -0.0244414
Broyden mixing:
rms(total) = 0.17158E+01 rms(broyden)= 0.17158E+01
rms(prec ) = 0.17717E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5767
2.2540 1.5978 0.9714 0.9714 1.1197 1.1197 1.0314 1.0314 0.7303 0.7303
0.8555 0.8555 0.7774 0.7774 0.3025 0.3025 0.7393 0.7393 0.5943 0.5943
0.4792 0.4792 0.5593 0.1767 0.1767 0.4201 0.4201 0.4099 0.4099 0.2402
0.2402 0.2204 0.2204 0.0362 0.0362 0.1325 0.1325 0.0254 0.0791 0.0791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.26940873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 124.10812717
PAW double counting = 19273592.33143019-19273570.19028282
entropy T*S EENTRO = -0.00682205
eigenvalues EBANDS = -530.55116436
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6083.85042759 eV
energy without entropy = 6083.85724963 energy(sigma->0) = 6083.85270160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.2274614E+01 (-0.1206660E+00)
number of electron 55.9999951 magnetization 1.9922771
augmentation part 0.2225203 magnetization -0.0098225
Broyden mixing:
rms(total) = 0.14023E+01 rms(broyden)= 0.14022E+01
rms(prec ) = 0.14479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5802
2.2506 1.6975 0.8899 0.8899 1.1812 1.1812 1.0702 1.0702 0.9237 0.9237
0.6824 0.6824 0.8263 0.8263 0.3282 0.3282 0.6936 0.6936 0.6344 0.5769
0.5769 0.1542 0.1542 0.2656 0.2656 0.5033 0.5033 0.4532 0.4532 0.3927
0.3927 0.3924 0.2225 0.2225 0.0373 0.0373 0.1246 0.1246 0.0693 0.0693
0.0246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.74052161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.79433433
PAW double counting = 19287974.84814014-19287952.69191535
entropy T*S EENTRO = -0.01227991
eigenvalues EBANDS = -529.50126400
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6086.12504178 eV
energy without entropy = 6086.13732169 energy(sigma->0) = 6086.12913508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.1056005E+01 (-0.3210502E-01)
number of electron 55.9999950 magnetization 1.9925737
augmentation part 0.2227593 magnetization -0.0052824
Broyden mixing:
rms(total) = 0.16032E+01 rms(broyden)= 0.16032E+01
rms(prec ) = 0.16506E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
2.4545 1.6947 0.9563 0.9563 1.3909 1.3909 1.2467 1.2467 0.9850 0.9850
0.7942 0.7942 0.2813 0.2813 0.7950 0.5571 0.5571 0.5560 0.5560 0.6829
0.6829 0.6596 0.6596 0.4865 0.4865 0.4977 0.4977 0.1731 0.1731 0.3983
0.2773 0.2773 0.2979 0.1427 0.1427 0.1754 0.0394 0.0394 0.0009 0.1263
0.0640 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.82025179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.12134900
PAW double counting = 19296962.10508078-19296939.95721573
entropy T*S EENTRO = -0.01436711
eigenvalues EBANDS = -529.79410625
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6085.06903710 eV
energy without entropy = 6085.08340421 energy(sigma->0) = 6085.07382614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.2501700E+01 (-0.3727929E+00)
number of electron 55.9999953 magnetization 1.9922216
augmentation part 0.2710518 magnetization 0.0238090
Broyden mixing:
rms(total) = 0.25328E+01 rms(broyden)= 0.25326E+01
rms(prec ) = 0.25549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6022
2.4328 1.6876 1.3185 1.3185 1.3732 1.3732 0.8548 0.8548 0.9839 0.9839
0.2978 0.2978 0.7563 0.7563 0.8235 0.5859 0.5859 0.5633 0.5633 0.6816
0.6816 0.6667 0.6667 0.1986 0.1986 0.5251 0.4884 0.4884 0.4852 0.4852
0.3233 0.3233 0.0478 0.0478 0.1873 0.1873 0.2054 0.2054 0.1345 0.1345
0.0140 0.0455 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.84125738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.95056310
PAW double counting = 19304202.52645916-19304180.39049939
entropy T*S EENTRO = -0.06717893
eigenvalues EBANDS = -531.03929753
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6082.56733722 eV
energy without entropy = 6082.63451614 energy(sigma->0) = 6082.58973019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.3334954E+01 (-0.3333917E+00)
number of electron 55.9999950 magnetization 1.9921895
augmentation part 0.2792467 magnetization 0.0166906
Broyden mixing:
rms(total) = 0.32282E+01 rms(broyden)= 0.32282E+01
rms(prec ) = 0.32490E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.4975 1.7218 1.4140 1.4140 1.3272 1.3272 0.7655 0.7655 1.0153 1.0153
0.8364 0.8364 0.5486 0.5486 0.8332 0.2389 0.2389 0.6894 0.6894 0.5535
0.5535 0.6430 0.6430 0.6647 0.2775 0.2775 0.4953 0.4953 0.4695 0.4695
0.3601 0.3601 0.0970 0.2575 0.2575 0.0468 0.0468 0.0047 0.0552 0.0552
0.2013 0.1505 0.1505 0.0919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.50926414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.96281747
PAW double counting = 19298711.85977430-19298689.75473595
entropy T*S EENTRO = -0.04950881
eigenvalues EBANDS = -532.70524774
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.23238332 eV
energy without entropy = 6079.28189213 energy(sigma->0) = 6079.24888626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 848
total energy-change (2. order) : 0.2713223E+00 (-0.1664447E-01)
number of electron 55.9999951 magnetization 1.9922737
augmentation part 0.2786434 magnetization 0.0146148
Broyden mixing:
rms(total) = 0.33560E+01 rms(broyden)= 0.33560E+01
rms(prec ) = 0.33792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5775
2.3742 1.7639 1.4417 1.2627 1.2627 0.9924 0.8938 0.8938 0.5865 0.5865
0.4198 0.4198 0.8557 0.7179 0.7179 0.6902 0.6902 0.6129 0.6129 0.1999
0.4773 0.4773 0.4447 0.4447 0.4673 0.4673 0.1627 0.1627 0.3881 0.3040
0.3040 0.2539 0.2038 0.2038 0.0056 0.0532 0.0532 0.1117 0.0602 0.0602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.60369186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.18314778
PAW double counting = 19299335.94090307-19299313.83112549
entropy T*S EENTRO = -0.03395495
eigenvalues EBANDS = -532.58012114
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6079.50370559 eV
energy without entropy = 6079.53766053 energy(sigma->0) = 6079.51502390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.8186473E+00 (-0.7085951E-01)
number of electron 55.9999951 magnetization 1.9926419
augmentation part 0.2742884 magnetization 0.0092142
Broyden mixing:
rms(total) = 0.33346E+01 rms(broyden)= 0.33345E+01
rms(prec ) = 0.33565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
2.3594 1.7442 1.4065 1.3286 1.3286 0.5884 0.5884 1.0211 0.9222 0.9222
0.3206 0.8049 0.8049 0.6945 0.6945 0.4244 0.4244 0.4693 0.4693 0.6514
0.6514 0.1813 0.1813 0.6049 0.6049 0.4223 0.4223 0.4851 0.4851 0.2871
0.2871 0.3872 0.2796 0.1724 0.1724 0.0476 0.0476 0.0053 0.1107 0.0403
0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.34647134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.73811069
PAW double counting = 19299025.40436169-19299003.30344446
entropy T*S EENTRO = -0.02399487
eigenvalues EBANDS = -533.21205159
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.68505830 eV
energy without entropy = 6078.70905317 energy(sigma->0) = 6078.69305659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.5678601E+00 (-0.5870101E-01)
number of electron 55.9999951 magnetization 1.9926189
augmentation part 0.2595105 magnetization -0.0051744
Broyden mixing:
rms(total) = 0.33415E+01 rms(broyden)= 0.33414E+01
rms(prec ) = 0.33722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5928
2.3916 1.7386 1.3065 1.3065 1.3339 1.1605 1.1605 0.4995 0.4995 1.0248
0.5376 0.5376 0.3297 0.7339 0.7339 0.7034 0.7034 0.5187 0.5187 0.6970
0.6228 0.6228 0.6184 0.6184 0.4693 0.4693 0.4259 0.4259 0.1587 0.1587
0.0920 0.2861 0.2861 0.2397 0.2397 0.2981 0.0089 0.0273 0.0273 0.1355
0.1355 0.0964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.08448414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.35931088
PAW double counting = 19296774.50775976-19296752.43644335
entropy T*S EENTRO = 0.00900733
eigenvalues EBANDS = -533.66650044
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.11719823 eV
energy without entropy = 6078.10819090 energy(sigma->0) = 6078.11419578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) :-0.1007952E+00 (-0.9495166E-02)
number of electron 55.9999951 magnetization 1.9925853
augmentation part 0.2549409 magnetization -0.0105098
Broyden mixing:
rms(total) = 0.32628E+01 rms(broyden)= 0.32628E+01
rms(prec ) = 0.32962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6003
2.4091 1.7150 0.9618 1.2827 1.2827 1.3241 1.1460 1.1460 1.0231 0.5458
0.5458 0.3489 0.7937 0.7937 0.5582 0.5582 0.7163 0.7163 0.6895 0.6895
0.6899 0.1623 0.1623 0.5512 0.5512 0.4074 0.4074 0.1446 0.1446 0.2837
0.2837 0.0116 0.0307 0.0307 0.1042 0.1042 0.0961 0.5302 0.4486 0.4486
0.3952 0.2883 0.2883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.96834179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.27480103
PAW double counting = 19294210.06288968-19294187.99577049
entropy T*S EENTRO = 0.01754577
eigenvalues EBANDS = -533.80326932
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.01640306 eV
energy without entropy = 6077.99885729 energy(sigma->0) = 6078.01055447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 744
total energy-change (2. order) :-0.2354983E+00 (-0.1809754E-01)
number of electron 55.9999950 magnetization 1.9925624
augmentation part 0.2589986 magnetization -0.0044999
Broyden mixing:
rms(total) = 0.33329E+01 rms(broyden)= 0.33329E+01
rms(prec ) = 0.33658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.3064 1.6218 1.6850 1.3324 1.3324 1.2903 1.1892 1.1892 0.7921 0.7921
0.9207 0.9207 0.9902 0.3319 0.7609 0.7609 0.5784 0.5784 0.6912 0.6834
0.6834 0.1654 0.1654 0.5271 0.5271 0.4682 0.4682 0.4612 0.3842 0.3842
0.1481 0.1481 0.2354 0.2354 0.2933 0.2933 0.3178 0.3051 0.0138 0.1458
0.1094 0.1094 0.0116 0.0427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.94549311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.07200969
PAW double counting = 19296741.02010107-19296718.96371626
entropy T*S EENTRO = 0.01717067
eigenvalues EBANDS = -533.84771544
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.78090481 eV
energy without entropy = 6077.76373414 energy(sigma->0) = 6077.77518125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.5377796E-01 (-0.1011493E-01)
number of electron 55.9999950 magnetization 1.9924239
augmentation part 0.2605787 magnetization -0.0027416
Broyden mixing:
rms(total) = 0.33336E+01 rms(broyden)= 0.33336E+01
rms(prec ) = 0.33658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
2.2341 0.8648 1.3412 1.3412 1.1753 1.1753 1.1324 1.1324 0.4531 0.7853
0.7853 0.7202 0.7202 0.7689 0.7689 0.7005 0.7005 0.6367 0.6367 0.1481
0.1481 0.2050 0.2050 0.4828 0.4828 0.5088 0.4816 0.4465 0.4465 0.3571
0.3571 0.2654 0.2654 0.2210 0.1348 0.1348 0.0507 0.0150 0.0150 0.0119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.95273664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.04896530
PAW double counting = 19297025.63869695-19297003.58243928
entropy T*S EENTRO = 0.01760367
eigenvalues EBANDS = -533.87151133
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.72712685 eV
energy without entropy = 6077.70952318 energy(sigma->0) = 6077.72125896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) : 0.8907452E+00 (-0.3390996E+00)
number of electron 55.9999949 magnetization 1.9920634
augmentation part 0.2544317 magnetization -0.0429141
Broyden mixing:
rms(total) = 0.25644E+01 rms(broyden)= 0.25641E+01
rms(prec ) = 0.25918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
1.8412 1.8412 1.7804 1.3267 1.3267 0.5566 0.5566 0.8778 0.8778 1.0326
0.9807 0.9807 0.5401 0.5401 0.7709 0.7709 0.2034 0.2034 0.1527 0.1527
0.7214 0.6291 0.6291 0.4325 0.4325 0.5931 0.4554 0.4554 0.5099 0.5099
0.4423 0.1561 0.1561 0.3580 0.1944 0.1944 0.2207 0.0193 0.0193 0.0115
0.0458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.18190905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.35993649
PAW double counting = 19275513.12900549-19275491.05570316
entropy T*S EENTRO = 0.00460611
eigenvalues EBANDS = -534.06661207
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.61787200 eV
energy without entropy = 6078.61326589 energy(sigma->0) = 6078.61633663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4240530E-01 (-0.4568750E-01)
number of electron 55.9999951 magnetization 1.9921658
augmentation part 0.2612960 magnetization -0.0709526
Broyden mixing:
rms(total) = 0.21533E+01 rms(broyden)= 0.21532E+01
rms(prec ) = 0.21838E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
1.7697 1.7697 1.8734 1.2952 1.2952 1.0435 1.0435 0.5269 0.5269 1.0195
1.0195 0.9983 0.5576 0.5576 0.6954 0.6954 0.2082 0.2082 0.1510 0.1510
0.4050 0.4050 0.6692 0.6692 0.6597 0.6597 0.5747 0.5747 0.5305 0.4558
0.4558 0.1479 0.1479 0.0191 0.0191 0.0071 0.0476 0.1929 0.1929 0.2227
0.3044 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.97049421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.33767348
PAW double counting = 19265096.80257448-19265074.72856678
entropy T*S EENTRO = -0.00775402
eigenvalues EBANDS = -534.28651443
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.57546671 eV
energy without entropy = 6078.58322072 energy(sigma->0) = 6078.57805138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 808
total energy-change (2. order) :-0.1514858E+00 (-0.4838839E-01)
number of electron 55.9999949 magnetization 1.9921158
augmentation part 0.2492557 magnetization -0.0516211
Broyden mixing:
rms(total) = 0.23209E+01 rms(broyden)= 0.23208E+01
rms(prec ) = 0.23464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
1.7750 1.7750 1.8590 0.5508 0.5508 1.2414 1.2414 1.0420 1.0420 0.5403
0.5403 1.0635 0.9586 0.9586 0.9507 0.6492 0.6492 0.1978 0.1417 0.1417
0.2743 0.2743 0.6609 0.6609 0.6798 0.3778 0.3778 0.5938 0.5938 0.4633
0.4633 0.4734 0.1449 0.1449 0.0233 0.0233 0.0199 0.0550 0.1829 0.1829
0.2129 0.3398 0.3538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.09780309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.26484313
PAW double counting = 19278626.86358657-19278604.79409862
entropy T*S EENTRO = -0.01341981
eigenvalues EBANDS = -534.22767541
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.42398095 eV
energy without entropy = 6078.43740076 energy(sigma->0) = 6078.42845422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 740
total energy-change (2. order) : 0.1805524E+00 (-0.4191652E-01)
number of electron 55.9999947 magnetization 1.9921381
augmentation part 0.2473252 magnetization -0.0349970
Broyden mixing:
rms(total) = 0.25037E+01 rms(broyden)= 0.25036E+01
rms(prec ) = 0.25342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5963
1.8475 1.6554 1.6554 1.4233 1.4233 1.0339 1.0339 1.1643 0.8057 0.8057
1.0188 0.4231 0.4323 0.4323 0.3662 0.8399 0.8399 0.6016 0.6016 0.4632
0.4632 0.6830 0.6089 0.6089 0.5737 0.5417 0.5417 0.2191 0.2191 0.4872
0.4092 0.4092 0.1378 0.3537 0.0731 0.0731 0.1976 0.1976 0.2239 0.0064
0.0030 0.1584 0.1193 0.0603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.20386291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.36395431
PAW double counting = 19277708.45937147-19277686.38665224
entropy T*S EENTRO = 0.00361071
eigenvalues EBANDS = -534.06043618
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.60453335 eV
energy without entropy = 6078.60092264 energy(sigma->0) = 6078.60332978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.9182017E-01 (-0.8419777E-02)
number of electron 55.9999947 magnetization 1.9925914
augmentation part 0.2463691 magnetization -0.0312739
Broyden mixing:
rms(total) = 0.25611E+01 rms(broyden)= 0.25611E+01
rms(prec ) = 0.25947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
1.7958 1.7958 1.3812 1.3812 1.0348 1.0348 1.1597 0.9989 0.9989 0.3348
0.7788 0.7788 0.2672 0.2672 0.5023 0.5023 0.7356 0.7356 0.6365 0.6365
0.5371 0.5371 0.5674 0.5674 0.3463 0.3463 0.3363 0.3363 0.3915 0.3915
0.3398 0.2412 0.0950 0.0950 0.0565 0.0565 0.1380 0.1017 0.0461 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.16113497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.43158313
PAW double counting = 19277136.14006393-19277114.06416359
entropy T*S EENTRO = 0.01094472
eigenvalues EBANDS = -534.08948788
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.69635352 eV
energy without entropy = 6078.68540880 energy(sigma->0) = 6078.69270528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.6623271E+00 (-0.4005690E+00)
number of electron 55.9999947 magnetization 1.9925760
augmentation part 0.2390782 magnetization -0.0479313
Broyden mixing:
rms(total) = 0.26245E+01 rms(broyden)= 0.26242E+01
rms(prec ) = 0.26620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5796
1.8283 1.8283 1.0502 1.0502 1.2213 1.2213 1.0431 1.0431 1.0784 0.8428
0.8428 0.3635 0.5368 0.5368 0.7952 0.7952 0.6276 0.6276 0.6235 0.6235
0.2175 0.1911 0.4931 0.4931 0.3457 0.3457 0.4834 0.4834 0.3817 0.3817
0.0787 0.0787 0.0767 0.0767 0.0216 0.2209 0.2209 0.0398 0.0792 0.1127
0.3603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.75048518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.12895238
PAW double counting = 19282298.98743298-19282276.93005970
entropy T*S EENTRO = -0.02140504
eigenvalues EBANDS = -534.80895716
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6078.03402646 eV
energy without entropy = 6078.05543150 energy(sigma->0) = 6078.04116148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 760
total energy-change (2. order) :-0.8656271E-01 (-0.2398310E-01)
number of electron 55.9999946 magnetization 1.9926251
augmentation part 0.2380323 magnetization -0.0484135
Broyden mixing:
rms(total) = 0.25498E+01 rms(broyden)= 0.25498E+01
rms(prec ) = 0.25908E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5702
1.7899 1.7899 0.9957 0.9957 1.2651 1.2651 1.0036 1.0036 0.9650 0.9650
0.9453 0.3844 0.5517 0.5517 0.8125 0.8125 0.6193 0.6193 0.6398 0.6398
0.2133 0.5336 0.5336 0.3483 0.3483 0.5061 0.3862 0.3862 0.4009 0.4009
0.1387 0.2228 0.2228 0.2003 0.0750 0.0750 0.0708 0.0708 0.0311 0.0176
0.0925 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.75224098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.07767614
PAW double counting = 19281650.48287617-19281628.42512748
entropy T*S EENTRO = -0.02204981
eigenvalues EBANDS = -534.84221846
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.94746376 eV
energy without entropy = 6077.96951357 energy(sigma->0) = 6077.95481369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.1180663E-01 (-0.1609695E-02)
number of electron 55.9999947 magnetization 1.9927004
augmentation part 0.2377914 magnetization -0.0493651
Broyden mixing:
rms(total) = 0.25355E+01 rms(broyden)= 0.25355E+01
rms(prec ) = 0.25754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
1.8394 1.8394 1.2417 1.2417 1.2154 1.2154 1.0508 1.0508 0.8588 0.8588
0.9471 0.3689 0.5563 0.5563 0.7967 0.7967 0.5418 0.5418 0.6211 0.6211
0.5755 0.5755 0.2156 0.2466 0.2466 0.3826 0.3826 0.5128 0.3804 0.3804
0.3876 0.3876 0.2178 0.2178 0.2035 0.0663 0.0663 0.0915 0.0915 0.0325
0.0325 0.0936 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.79359677
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.09192077
PAW double counting = 19282148.33437278-19282126.27720883
entropy T*S EENTRO = -0.02193171
eigenvalues EBANDS = -534.80283404
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.95927039 eV
energy without entropy = 6077.98120210 energy(sigma->0) = 6077.96658096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.5592446E-01 (-0.2999586E-02)
number of electron 55.9999948 magnetization 1.9930282
augmentation part 0.2450292 magnetization -0.0509032
Broyden mixing:
rms(total) = 0.24889E+01 rms(broyden)= 0.24889E+01
rms(prec ) = 0.25218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5736
1.7472 1.3746 1.3746 1.3109 1.3109 0.9979 0.9979 1.0410 1.0410 0.5480
0.5480 0.8257 0.8257 0.3724 0.5291 0.5291 0.8014 0.8014 0.8051 0.5891
0.5891 0.2151 0.5607 0.5607 0.5398 0.4230 0.4230 0.4302 0.4302 0.4655
0.3362 0.3362 0.4163 0.2661 0.1270 0.1270 0.0711 0.0711 0.1271 0.1271
0.0313 0.0313 0.1095 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.73194837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.03394346
PAW double counting = 19282498.53048451-19282476.47277391
entropy T*S EENTRO = -0.01390543
eigenvalues EBANDS = -534.87100252
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.90334593 eV
energy without entropy = 6077.91725136 energy(sigma->0) = 6077.90798107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.2134149E+00 (-0.1052531E+00)
number of electron 55.9999953 magnetization 1.9944348
augmentation part 0.2314638 magnetization -0.0613605
Broyden mixing:
rms(total) = 0.23063E+01 rms(broyden)= 0.23056E+01
rms(prec ) = 0.23473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5562
1.5775 1.5775 0.7365 1.2488 1.2488 0.8247 0.8247 1.1588 0.6331 0.6331
0.6950 0.6950 0.2835 0.8687 0.6993 0.6993 0.7760 0.2757 0.2757 0.4582
0.4582 0.6397 0.6397 0.4737 0.4737 0.5508 0.4940 0.4940 0.3894 0.3046
0.3046 0.0741 0.0819 0.0819 0.0220 0.0220 0.0559 0.1631 0.1631 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2005.91600571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.83379908
PAW double counting = 19271110.87935097-19271088.81741871
entropy T*S EENTRO = 0.01213509
eigenvalues EBANDS = -534.73047788
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.68993103 eV
energy without entropy = 6077.67779594 energy(sigma->0) = 6077.68588600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.1566216E+00 (-0.1969728E+00)
number of electron 55.9999960 magnetization 1.9939717
augmentation part 0.1906680 magnetization -0.0606588
Broyden mixing:
rms(total) = 0.28597E+01 rms(broyden)= 0.28590E+01
rms(prec ) = 0.29058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5876
1.2115 1.2115 1.6627 1.6627 1.2967 1.2967 0.9266 0.9266 1.1529 0.5089
0.2641 0.6867 0.6867 0.8981 0.8083 0.8083 0.6880 0.6880 0.2130 0.2130
0.4299 0.4299 0.5432 0.5432 0.5986 0.5986 0.5378 0.4414 0.4414 0.3857
0.2886 0.2886 0.1708 0.1708 0.1736 0.0639 0.0639 0.0250 0.0250 0.0156
0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.63391132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.04071918
PAW double counting = 19294035.51387901-19294013.44762706
entropy T*S EENTRO = 0.01658305
eigenvalues EBANDS = -534.07163844
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.84655261 eV
energy without entropy = 6077.82996956 energy(sigma->0) = 6077.84102493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1737346E-01 (-0.4692609E-01)
number of electron 55.9999953 magnetization 1.9939952
augmentation part 0.1757666 magnetization -0.0723778
Broyden mixing:
rms(total) = 0.30447E+01 rms(broyden)= 0.30445E+01
rms(prec ) = 0.30935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.6793 1.6793 1.2135 1.2135 1.3282 1.3282 0.9840 0.9840 1.1967 0.9306
0.9306 0.3182 0.3182 0.6959 0.6959 0.7322 0.7322 0.6343 0.6343 0.6905
0.4645 0.4645 0.2707 0.2707 0.6163 0.5407 0.4703 0.4703 0.0674 0.0674
0.0586 0.0586 0.2345 0.2345 0.0127 0.0214 0.0865 0.4581 0.1835 0.3321
0.3321 0.2998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.92290843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.06832856
PAW double counting = 19283427.64756664-19283405.58879073
entropy T*S EENTRO = 0.00603416
eigenvalues EBANDS = -533.80959924
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.82917915 eV
energy without entropy = 6077.82314499 energy(sigma->0) = 6077.82716777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.1270831E-02 (-0.3357531E-02)
number of electron 55.9999954 magnetization 1.9938384
augmentation part 0.1824354 magnetization -0.0660299
Broyden mixing:
rms(total) = 0.29279E+01 rms(broyden)= 0.29279E+01
rms(prec ) = 0.29761E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
1.3274 1.3274 1.5590 1.5590 1.4264 1.4264 1.2541 1.1961 0.9381 0.9381
0.7218 0.7218 0.8511 0.7901 0.7901 0.2707 0.2707 0.6428 0.6428 0.7161
0.1901 0.2764 0.2764 0.4460 0.4460 0.6320 0.5685 0.5382 0.4411 0.4411
0.0605 0.0605 0.0488 0.0054 0.0246 0.2296 0.2296 0.1082 0.4275 0.3448
0.3448 0.2635 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.94686542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.05393090
PAW double counting = 19286192.53242410-19286170.47481268
entropy T*S EENTRO = 0.01069350
eigenvalues EBANDS = -533.77346859
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.83044998 eV
energy without entropy = 6077.81975649 energy(sigma->0) = 6077.82688549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.7707059E-01 (-0.1631118E-01)
number of electron 55.9999950 magnetization 1.9947765
augmentation part 0.1877948 magnetization -0.0639278
Broyden mixing:
rms(total) = 0.27158E+01 rms(broyden)= 0.27157E+01
rms(prec ) = 0.27629E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6139
1.2920 1.2920 1.5916 1.5916 1.4741 1.4741 0.9235 0.9235 1.1934 1.1551
1.1551 0.7430 0.7430 0.2993 0.2993 0.7935 0.7935 0.6230 0.6230 0.7151
0.6588 0.6588 0.3223 0.3223 0.1373 0.6157 0.4496 0.4496 0.5203 0.4250
0.4250 0.0643 0.0643 0.0514 0.0038 0.3851 0.3851 0.0431 0.2699 0.2699
0.2538 0.2538 0.1802 0.1057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.87615812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.94045306
PAW double counting = 19287146.85288862-19287124.80475428
entropy T*S EENTRO = 0.01061695
eigenvalues EBANDS = -533.79821501
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.75337939 eV
energy without entropy = 6077.74276245 energy(sigma->0) = 6077.74984041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) :-0.3667845E+00 (-0.1181336E+00)
number of electron 55.9999947 magnetization 1.9954967
augmentation part 0.2347048 magnetization -0.0680983
Broyden mixing:
rms(total) = 0.22675E+01 rms(broyden)= 0.22672E+01
rms(prec ) = 0.22987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6047
1.2649 1.2649 1.4897 1.4897 1.2786 1.2786 0.4255 0.8785 0.8785 1.0930
1.0930 0.9933 0.9933 0.7332 0.7332 0.2508 0.3420 0.3420 0.5579 0.5579
0.6926 0.6926 0.6404 0.6404 0.0944 0.1160 0.1160 0.0120 0.0223 0.0223
0.1278 0.1278 0.2399 0.2399 0.4301 0.4301 0.5075 0.3263 0.3263 0.4455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.85377040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.73268495
PAW double counting = 19298752.93934029-19298730.90148243
entropy T*S EENTRO = 0.00369442
eigenvalues EBANDS = -533.96242011
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.38659490 eV
energy without entropy = 6077.38290048 energy(sigma->0) = 6077.38536343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 800
total energy-change (2. order) :-0.2880282E+00 (-0.1197828E+00)
number of electron 55.9999953 magnetization 1.9957050
augmentation part 0.2526670 magnetization -0.0799974
Broyden mixing:
rms(total) = 0.15394E+01 rms(broyden)= 0.15390E+01
rms(prec ) = 0.15666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.2426 1.2426 1.5236 1.5236 1.3753 1.2051 1.2051 1.0253 1.0253 0.4428
0.9019 0.9019 0.9633 0.9182 0.7476 0.7476 0.2573 0.6669 0.6669 0.4887
0.4887 0.6004 0.6004 0.2937 0.2937 0.0887 0.0893 0.0893 0.0177 0.0110
0.0498 0.1110 0.1110 0.2588 0.2588 0.5078 0.4280 0.4280 0.4142 0.3240
0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.42291364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.42580652
PAW double counting = 19301744.05481543-19301722.00920735
entropy T*S EENTRO = -0.02015987
eigenvalues EBANDS = -534.35832260
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.09856668 eV
energy without entropy = 6077.11872654 energy(sigma->0) = 6077.10528663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 824
total energy-change (2. order) :-0.3644210E-01 (-0.1133939E-01)
number of electron 55.9999951 magnetization 1.9957517
augmentation part 0.2448777 magnetization -0.0750135
Broyden mixing:
rms(total) = 0.18671E+01 rms(broyden)= 0.18671E+01
rms(prec ) = 0.18964E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
1.2572 1.2572 1.5970 1.5183 1.5183 1.0608 1.0608 1.0278 1.0278 0.8704
0.8704 0.9972 0.8420 0.8420 0.3833 0.3833 0.8836 0.4956 0.4956 0.6762
0.6762 0.6236 0.6236 0.3837 0.3837 0.1381 0.1733 0.1733 0.0436 0.0436
0.0110 0.0034 0.1227 0.2171 0.2171 0.4426 0.4426 0.5039 0.4341 0.4341
0.3499 0.2851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.44607995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.39790508
PAW double counting = 19303518.21071272-19303496.16406375
entropy T*S EENTRO = -0.02575188
eigenvalues EBANDS = -534.33914583
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.06212458 eV
energy without entropy = 6077.08787646 energy(sigma->0) = 6077.07070854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 183) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1212488E-01 (-0.2846283E-02)
number of electron 55.9999951 magnetization 1.9961536
augmentation part 0.2480539 magnetization -0.0767763
Broyden mixing:
rms(total) = 0.17839E+01 rms(broyden)= 0.17838E+01
rms(prec ) = 0.18119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6287
1.2562 1.2562 1.5440 1.5101 1.5101 1.2558 1.2558 0.5030 0.9542 0.9542
0.9904 0.9904 0.2935 1.0012 0.6334 0.6334 0.9007 0.9007 0.8138 0.8138
0.3353 0.3353 0.6159 0.6159 0.6311 0.1076 0.1076 0.0221 0.0221 0.0152
0.0625 0.1220 0.1220 0.2386 0.2386 0.4197 0.4197 0.4431 0.4431 0.5222
0.3606 0.4325 0.4325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.43184478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.39164432
PAW double counting = 19300729.18523098-19300707.13782674
entropy T*S EENTRO = -0.03237764
eigenvalues EBANDS = -534.32912487
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.07424946 eV
energy without entropy = 6077.10662710 energy(sigma->0) = 6077.08504201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 184) ---------------------------------------
eigenvalue-minimisations : 752
total energy-change (2. order) : 0.2431259E-01 (-0.1787267E-01)
number of electron 55.9999953 magnetization 1.9968639
augmentation part 0.2594901 magnetization -0.0843311
Broyden mixing:
rms(total) = 0.16530E+01 rms(broyden)= 0.16529E+01
rms(prec ) = 0.16666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6388
1.8987 1.3052 1.3052 1.5274 1.3270 1.3270 1.2887 1.2887 0.8959 0.8959
0.9090 0.9090 0.9834 0.3319 0.3319 0.8853 0.8853 0.5543 0.5543 0.7297
0.7297 0.5818 0.5818 0.6123 0.6123 0.0753 0.1317 0.1317 0.0131 0.0017
0.0696 0.0696 0.4169 0.4169 0.3101 0.3101 0.1278 0.4404 0.4404 0.2755
0.2755 0.4679 0.4679 0.4146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.36979732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.32854371
PAW double counting = 19300476.78312946-19300454.73792059
entropy T*S EENTRO = -0.05416949
eigenvalues EBANDS = -534.27977191
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.09856204 eV
energy without entropy = 6077.15273154 energy(sigma->0) = 6077.11661854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 185) ---------------------------------------
eigenvalue-minimisations : 784
total energy-change (2. order) : 0.5293519E-01 (-0.4285448E-01)
number of electron 55.9999951 magnetization 1.9966200
augmentation part 0.2352341 magnetization -0.0774778
Broyden mixing:
rms(total) = 0.25264E+01 rms(broyden)= 0.25262E+01
rms(prec ) = 0.25328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6063
1.3295 1.3295 1.2630 1.2630 1.3591 1.3591 1.2949 0.8015 0.8015 0.4361
0.8622 0.8622 0.6743 0.6743 0.9048 0.8356 0.8356 0.4624 0.4624 0.1906
0.6482 0.6482 0.5794 0.5166 0.5166 0.2126 0.2126 0.4635 0.4635 0.3612
0.3612 0.3687 0.3687 0.0799 0.0799 0.0359 0.0113 0.0119 0.1285 0.1806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.53549538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.31309627
PAW double counting = 19306638.05253180-19306616.00923703
entropy T*S EENTRO = -0.06544523
eigenvalues EBANDS = -534.03250138
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.15149724 eV
energy without entropy = 6077.21694246 energy(sigma->0) = 6077.17331231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 186) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.1898436E+00 (-0.1309594E+00)
number of electron 55.9999955 magnetization 1.9964479
augmentation part 0.2315399 magnetization -0.1111357
Broyden mixing:
rms(total) = 0.38477E+01 rms(broyden)= 0.38475E+01
rms(prec ) = 0.38649E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6040
1.3043 1.3043 1.3158 1.3158 1.3712 1.3712 0.8427 0.8427 1.2034 0.3922
0.8786 0.8786 0.6995 0.6995 0.9325 0.2027 0.7574 0.7574 0.7466 0.7466
0.3920 0.3920 0.2171 0.2171 0.5293 0.5293 0.0428 0.0683 0.0683 0.0128
0.0066 0.5629 0.1563 0.5106 0.4331 0.4331 0.3356 0.3356 0.2513 0.3050
0.4017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.59178546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.43245281
PAW double counting = 19312854.44097746-19312832.40841183
entropy T*S EENTRO = -0.05396055
eigenvalues EBANDS = -533.90647977
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.34134084 eV
energy without entropy = 6077.39530139 energy(sigma->0) = 6077.35932769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 187) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) :-0.8504101E-01 (-0.8917184E-02)
number of electron 55.9999956 magnetization 1.9964371
augmentation part 0.2499860 magnetization -0.1132513
Broyden mixing:
rms(total) = 0.37637E+01 rms(broyden)= 0.37637E+01
rms(prec ) = 0.37842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
1.3539 1.3539 1.3267 1.3267 1.4246 1.4246 0.9049 0.9049 1.1243 0.3328
0.7666 0.7666 0.9139 0.9139 0.2664 0.7525 0.7525 0.7488 0.7488 0.7351
0.4128 0.4128 0.5624 0.5624 0.2226 0.2226 0.0435 0.0739 0.0739 0.0179
0.0002 0.1076 0.1716 0.2510 0.2510 0.5733 0.4374 0.4374 0.3646 0.3646
0.5413 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.50632112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.38017266
PAW double counting = 19313061.49416693-19313039.46051535
entropy T*S EENTRO = -0.04108912
eigenvalues EBANDS = -534.03866236
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.25629983 eV
energy without entropy = 6077.29738895 energy(sigma->0) = 6077.26999620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 188) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.2453375E-01 (-0.5580152E-03)
number of electron 55.9999956 magnetization 1.9964695
augmentation part 0.2476388 magnetization -0.1106933
Broyden mixing:
rms(total) = 0.39205E+01 rms(broyden)= 0.39205E+01
rms(prec ) = 0.39400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6065
1.3394 1.3394 1.4485 1.4485 1.3716 1.3716 1.3037 0.9163 0.9163 0.4899
0.9087 0.9087 0.8083 0.8083 0.7049 0.7049 0.7518 0.7518 0.3096 0.3096
0.7299 0.5719 0.5719 0.1604 0.3732 0.3732 0.5897 0.2086 0.2086 0.5116
0.5116 0.4230 0.4230 0.3988 0.0435 0.0132 0.0132 0.2661 0.2661 0.0687
0.1309 0.1309 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.54947368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.39786989
PAW double counting = 19313937.00333344-19313914.97056362
entropy T*S EENTRO = -0.04098190
eigenvalues EBANDS = -533.98789874
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.28083358 eV
energy without entropy = 6077.32181548 energy(sigma->0) = 6077.29449421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 189) ---------------------------------------
eigenvalue-minimisations : 832
total energy-change (2. order) : 0.4946387E-01 (-0.4239020E-02)
number of electron 55.9999953 magnetization 1.9965182
augmentation part 0.2335952 magnetization -0.1030598
Broyden mixing:
rms(total) = 0.47801E+01 rms(broyden)= 0.47801E+01
rms(prec ) = 0.47933E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6090
1.4345 1.4345 1.3858 1.3858 1.3736 1.3736 0.6139 1.2681 0.7279 0.7279
0.8979 0.8979 0.7198 0.7198 0.9145 0.9145 0.5762 0.5762 0.2557 0.2557
0.7615 0.7615 0.7262 0.6267 0.6267 0.1380 0.2139 0.2139 0.0455 0.0123
0.0123 0.0913 0.0913 0.2402 0.2402 0.5892 0.5294 0.5294 0.3989 0.3989
0.3799 0.3129 0.2253 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.76589003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.44247674
PAW double counting = 19315430.07027570-19315408.03799583
entropy T*S EENTRO = -0.04717832
eigenvalues EBANDS = -533.75993900
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.33029745 eV
energy without entropy = 6077.37747577 energy(sigma->0) = 6077.34602356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 190) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.1511683E-01 (-0.2803117E-03)
number of electron 55.9999953 magnetization 1.9964689
augmentation part 0.2347350 magnetization -0.1039533
Broyden mixing:
rms(total) = 0.48299E+01 rms(broyden)= 0.48299E+01
rms(prec ) = 0.48426E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5864
1.4623 1.4623 1.4381 1.3730 1.3730 0.6828 1.0385 1.0385 0.8647 0.8647
0.3271 0.3271 0.6342 0.6342 0.8493 0.8050 0.5977 0.5977 0.6162 0.6162
0.4403 0.4403 0.6561 0.6561 0.6212 0.6042 0.2194 0.2194 0.3668 0.3668
0.3538 0.2132 0.2132 0.0932 0.0932 0.0090 0.0090 0.0392 0.1057 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.78172163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.43670851
PAW double counting = 19315565.24514497-19315543.21241610
entropy T*S EENTRO = -0.04680653
eigenvalues EBANDS = -533.75427679
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.31518062 eV
energy without entropy = 6077.36198715 energy(sigma->0) = 6077.33078280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 191) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) :-0.1289615E+00 (-0.7175657E-01)
number of electron 55.9999961 magnetization 1.9964879
augmentation part 0.1695400 magnetization -0.1472140
Broyden mixing:
rms(total) = 0.47425E+01 rms(broyden)= 0.47421E+01
rms(prec ) = 0.47767E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
1.6695 1.6695 1.4259 1.4259 1.4395 0.6644 0.8621 0.8621 0.9996 0.9455
0.9455 0.7582 0.7582 0.8676 0.4741 0.4741 0.6493 0.6493 0.2424 0.2424
0.4926 0.4926 0.6091 0.6091 0.6299 0.6029 0.4261 0.4261 0.2125 0.2125
0.3184 0.3184 0.3172 0.0447 0.0447 0.0257 0.1479 0.1116 0.0495 0.0495
0.0262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.62126043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.40043609
PAW double counting = 19303806.46058609-19303784.42763201
entropy T*S EENTRO = -0.08001680
eigenvalues EBANDS = -533.97444203
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.18621909 eV
energy without entropy = 6077.26623589 energy(sigma->0) = 6077.21289136
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 192) ---------------------------------------
eigenvalue-minimisations : 792
total energy-change (2. order) :-0.9692136E-02 (-0.3300906E-02)
number of electron 55.9999961 magnetization 1.9965316
augmentation part 0.1709300 magnetization -0.1459099
Broyden mixing:
rms(total) = 0.47278E+01 rms(broyden)= 0.47278E+01
rms(prec ) = 0.47620E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
1.6607 1.6607 1.5115 1.5115 1.4189 0.6678 1.0351 0.9056 0.9056 0.9188
0.9188 0.7657 0.7657 0.8350 0.4752 0.4752 0.5153 0.5153 0.6177 0.6177
0.6506 0.6506 0.6197 0.6197 0.2953 0.4300 0.4300 0.3192 0.3192 0.1809
0.1809 0.1930 0.1930 0.2810 0.1883 0.1310 0.0516 0.0516 0.0396 0.0396
0.0039 0.0299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.61979679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.38626110
PAW double counting = 19304207.17200571-19304185.13882082
entropy T*S EENTRO = -0.08069216
eigenvalues EBANDS = -533.97097829
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.17652695 eV
energy without entropy = 6077.25721911 energy(sigma->0) = 6077.20342434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 193) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1024413E-01 (-0.2717647E-03)
number of electron 55.9999961 magnetization 1.9964324
augmentation part 0.1687233 magnetization -0.1466848
Broyden mixing:
rms(total) = 0.48794E+01 rms(broyden)= 0.48794E+01
rms(prec ) = 0.49128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5970
1.5790 1.5790 1.5887 1.5887 0.6953 1.2468 1.1104 0.9689 0.9689 0.8732
0.8732 0.4124 0.4917 0.4917 0.8629 0.8629 0.8556 0.6799 0.6799 0.7746
0.5409 0.5409 0.6542 0.3136 0.3136 0.5512 0.5512 0.3721 0.3721 0.4822
0.4236 0.3843 0.2146 0.2146 0.0457 0.0457 0.0286 0.0286 0.0013 0.0400
0.1047 0.1316 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.65352181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.39661546
PAW double counting = 19304836.93063355-19304814.89810452
entropy T*S EENTRO = -0.08100633
eigenvalues EBANDS = -533.93639346
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.18677109 eV
energy without entropy = 6077.26777741 energy(sigma->0) = 6077.21377319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 194) ---------------------------------------
eigenvalue-minimisations : 840
total energy-change (2. order) : 0.2503648E-01 (-0.4880066E-02)
number of electron 55.9999959 magnetization 1.9967506
augmentation part 0.1942660 magnetization -0.1262413
Broyden mixing:
rms(total) = 0.37626E+01 rms(broyden)= 0.37625E+01
rms(prec ) = 0.37988E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6070
1.4626 1.4626 1.6166 1.6166 1.2432 1.2432 0.6872 1.0586 1.0586 0.6140
0.6140 0.9083 0.9083 0.8816 0.8816 0.8713 0.7231 0.7231 0.7728 0.6906
0.5532 0.5532 0.5366 0.5366 0.5101 0.5101 0.2851 0.2851 0.3922 0.3922
0.3551 0.3551 0.1948 0.1948 0.1282 0.1942 0.1942 0.1757 0.1361 0.0328
0.0328 0.0667 0.0269 0.0269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.56166822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.39858871
PAW double counting = 19303205.25457114-19303183.21601197
entropy T*S EENTRO = -0.07504200
eigenvalues EBANDS = -534.01717828
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.21180756 eV
energy without entropy = 6077.28684956 energy(sigma->0) = 6077.23682156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 195) ---------------------------------------
eigenvalue-minimisations : 816
total energy-change (2. order) : 0.6590360E-01 (-0.4592151E-01)
number of electron 55.9999952 magnetization 1.9966357
augmentation part 0.2052139 magnetization -0.0746900
Broyden mixing:
rms(total) = 0.30549E+01 rms(broyden)= 0.30546E+01
rms(prec ) = 0.30803E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5908
1.4755 1.4755 1.5774 1.5774 1.3575 1.3575 0.7495 0.7495 0.8347 0.8347
0.8791 0.8791 0.8317 0.7904 0.7904 0.3320 0.5398 0.5398 0.5762 0.5762
0.5923 0.5923 0.4310 0.4310 0.4491 0.3931 0.3931 0.2456 0.2456 0.1999
0.1999 0.2085 0.1367 0.1367 0.0796 0.0645 0.0421 0.0272 0.0272 0.0109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.07522268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.50170830
PAW double counting = 19304269.83225600-19304247.78326699
entropy T*S EENTRO = -0.06090087
eigenvalues EBANDS = -533.56541078
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.27771116 eV
energy without entropy = 6077.33861203 energy(sigma->0) = 6077.29801145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 196) ---------------------------------------
eigenvalue-minimisations : 768
total energy-change (2. order) :-0.1117823E+00 (-0.1632872E-01)
number of electron 55.9999953 magnetization 1.9971039
augmentation part 0.1899485 magnetization -0.0758634
Broyden mixing:
rms(total) = 0.32826E+01 rms(broyden)= 0.32825E+01
rms(prec ) = 0.33082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5981
1.5006 1.5006 1.5646 1.5646 0.8708 1.3497 1.3497 0.6907 0.8899 0.8899
0.8296 0.8296 0.8396 0.8396 0.3334 0.8155 0.4245 0.4245 0.6235 0.6235
0.5248 0.5248 0.6233 0.5688 0.5688 0.4791 0.3918 0.3918 0.2225 0.2225
0.2404 0.2404 0.2011 0.2011 0.0836 0.0836 0.0797 0.0423 0.0423 0.0102
0.0261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.11359228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.48410591
PAW double counting = 19295304.93611334-19295282.88529082
entropy T*S EENTRO = -0.06878637
eigenvalues EBANDS = -533.61516916
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.16592881 eV
energy without entropy = 6077.23471518 energy(sigma->0) = 6077.18885760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 197) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) : 0.1495348E+00 (-0.2499641E-01)
number of electron 55.9999951 magnetization 1.9972295
augmentation part 0.1987986 magnetization -0.0612427
Broyden mixing:
rms(total) = 0.26621E+01 rms(broyden)= 0.26621E+01
rms(prec ) = 0.26825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5967
1.7884 1.7884 1.5297 1.5297 0.7153 0.7153 1.0468 1.0468 0.9586 0.9586
0.8495 0.8495 0.8910 0.8497 0.8497 0.4580 0.4580 0.3197 0.6455 0.6455
0.5247 0.5247 0.3764 0.3764 0.6097 0.5742 0.5742 0.4850 0.4006 0.4006
0.2555 0.2555 0.1195 0.1447 0.1447 0.0833 0.0833 0.0368 0.0368 0.0090
0.0953 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.46271422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.59118363
PAW double counting = 19303881.18382051-19303859.13024028
entropy T*S EENTRO = -0.05982559
eigenvalues EBANDS = -533.23530866
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.31546359 eV
energy without entropy = 6077.37528917 energy(sigma->0) = 6077.33540545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 198) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.7523790E-02 (-0.2639164E-02)
number of electron 55.9999952 magnetization 1.9970174
augmentation part 0.1992693 magnetization -0.0606854
Broyden mixing:
rms(total) = 0.24618E+01 rms(broyden)= 0.24618E+01
rms(prec ) = 0.24857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6009
1.8918 1.8918 1.3786 1.3786 0.8882 0.8882 1.0062 1.0062 0.9665 0.9665
0.9012 0.8921 0.8921 0.8097 0.8097 0.6689 0.6689 0.3795 0.4343 0.4343
0.6449 0.6449 0.6147 0.5749 0.5749 0.5084 0.1615 0.3965 0.3965 0.1633
0.1633 0.2482 0.2482 0.3104 0.1969 0.1969 0.2178 0.2178 0.0891 0.0503
0.0503 0.0082 0.0059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2007.46912704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.60605860
PAW double counting = 19306149.98319903-19306127.92885988
entropy T*S EENTRO = -0.05555961
eigenvalues EBANDS = -533.24127192
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.32298738 eV
energy without entropy = 6077.37854698 energy(sigma->0) = 6077.34150724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 199) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.5649235E-01 (-0.1676803E-01)
number of electron 55.9999949 magnetization 1.9970252
augmentation part 0.2080864 magnetization -0.0614024
Broyden mixing:
rms(total) = 0.27389E+01 rms(broyden)= 0.27389E+01
rms(prec ) = 0.27552E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6021
1.8404 1.8404 1.3061 1.3061 1.0992 1.0992 0.4777 1.0406 1.0406 0.8902
0.8902 0.9077 0.9077 0.6677 0.6677 0.9006 0.8744 0.8744 0.3137 0.3137
0.4382 0.4382 0.5995 0.5995 0.6285 0.5575 0.5575 0.3887 0.3887 0.4811
0.4050 0.4050 0.2256 0.2256 0.1740 0.1740 0.0854 0.1894 0.0650 0.0650
0.0093 0.0271 0.0271 0.0785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.92578141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.53573631
PAW double counting = 19301688.36730256-19301666.30438948
entropy T*S EENTRO = -0.04274817
eigenvalues EBANDS = -533.67918827
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.37947972 eV
energy without entropy = 6077.42222790 energy(sigma->0) = 6077.39372911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 200) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1546870E-01 (-0.1965481E-02)
number of electron 55.9999949 magnetization 1.9970252
augmentation part 0.2080864 magnetization -0.0614024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.73030460
Ewald energy TEWEN = 6721.92482389
-Hartree energ DENC = -2006.89357858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.54383064
PAW double counting = 19302489.54861482-19302467.48478727
entropy T*S EENTRO = -0.03999441
eigenvalues EBANDS = -533.70768496
atomic energy EATOM = 1745.77341969
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 6077.39494842 eV
energy without entropy = 6077.43494283 energy(sigma->0) = 6077.40827989
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -59.4410 2-131.3644 3 -60.0792 4 -59.8576 5 -60.5967
6 -60.9410 7 -95.2535 8-112.7001 9 -38.7403 10 -41.4613
11 -35.9517 12 -40.3862 13 -44.2384 14 -44.2443 15 -41.3219
16 -41.2878 17 -43.4378 18 -40.1563 19 -40.8092 20 -42.7972
21 -37.9995 22 -40.0966 23 -40.7126 24 -40.0791 25 -39.6787
26 -38.6169 27 -78.8054
E-fermi : -4.3439 XC(G=0): -2.3390 alpha+bet : -1.1020
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.6039 1.00000
2 -17.3245 1.00000
3 -16.3563 1.00000
4 -15.7300 1.00000
5 -15.4568 1.00000
6 -15.0485 1.00000
7 -13.5586 1.00000
8 -12.3414 1.00000
9 -11.8494 1.00000
10 -11.8115 1.00000
11 -11.2274 1.00000
12 -9.8299 1.00000
13 -8.6549 1.00000
14 -7.2768 1.00000
15 -7.1880 1.00000
16 -6.9959 1.00000
17 -6.7414 1.00000
18 -6.4041 1.00000
19 -6.3162 1.00000
20 -6.1905 1.00000
21 -6.0764 1.00000
22 -5.8502 1.00000
23 -5.7020 1.00000
24 -5.5642 1.00000
25 -5.4221 1.00000
26 -4.8705 1.00257
27 -4.7999 1.00909
28 -4.6437 1.03511
29 -4.4554 0.69440
30 -4.3271 0.18672
31 -4.3056 0.12338
32 -4.0291 -0.01107
33 -3.8078 -0.00009
34 -3.3810 -0.00000
35 -3.0460 -0.00000
36 -3.0253 -0.00000
37 -2.6617 -0.00000
38 -2.4648 -0.00000
39 -2.3579 -0.00000
40 -2.2875 -0.00000
41 -2.1832 -0.00000
42 -2.1289 -0.00000
43 -1.9599 -0.00000
44 -1.8819 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.6039 1.00000
2 -17.3244 1.00000
3 -16.3560 1.00000
4 -15.7300 1.00000
5 -15.4568 1.00000
6 -15.0486 1.00000
7 -13.5585 1.00000
8 -12.3414 1.00000
9 -11.8356 1.00000
10 -11.8259 1.00000
11 -11.2269 1.00000
12 -9.8292 1.00000
13 -8.6552 1.00000
14 -7.2795 1.00000
15 -7.1875 1.00000
16 -6.9960 1.00000
17 -6.7331 1.00000
18 -6.4039 1.00000
19 -6.3288 1.00000
20 -6.1903 1.00000
21 -6.0757 1.00000
22 -5.8445 1.00000
23 -5.6976 1.00000
24 -5.5578 1.00000
25 -5.4230 1.00000
26 -4.8663 1.00279
27 -4.8001 1.00905
28 -4.6673 1.03473
29 -4.4329 0.60463
30 -4.3220 0.17078
31 -4.3061 0.12491
32 -4.0287 -0.01101
33 -3.8309 -0.00017
34 -3.3810 -0.00000
35 -3.0888 -0.00000
36 -3.0258 -0.00000
37 -2.6384 -0.00000
38 -2.5034 -0.00000
39 -2.3376 -0.00000
40 -2.2363 -0.00000
41 -2.1849 -0.00000
42 -2.1125 -0.00000
43 -1.9568 -0.00000
44 -1.9045 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.6039 1.00000
2 -17.3240 1.00000
3 -16.3556 1.00000
4 -15.7301 1.00000
5 -15.4568 1.00000
6 -15.0480 1.00000
7 -13.5615 1.00000
8 -12.3414 1.00000
9 -11.8495 1.00000
10 -11.8115 1.00000
11 -11.2241 1.00000
12 -9.8239 1.00000
13 -8.6630 1.00000
14 -7.2768 1.00000
15 -7.1887 1.00000
16 -6.9968 1.00000
17 -6.7409 1.00000
18 -6.3977 1.00000
19 -6.3243 1.00000
20 -6.1856 1.00000
21 -6.0740 1.00000
22 -5.8539 1.00000
23 -5.7102 1.00000
24 -5.5625 1.00000
25 -5.4197 1.00000
26 -4.8784 1.00218
27 -4.8016 1.00884
28 -4.6390 1.03464
29 -4.4576 0.70284
30 -4.3310 0.19959
31 -4.3097 0.13478
32 -4.0436 -0.01360
33 -3.7835 -0.00005
34 -3.3734 -0.00000
35 -3.0317 -0.00000
36 -3.0190 -0.00000
37 -2.6638 -0.00000
38 -2.5013 -0.00000
39 -2.3664 -0.00000
40 -2.2770 -0.00000
41 -2.1959 -0.00000
42 -2.1305 -0.00000
43 -1.9299 -0.00000
44 -1.8460 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.6037 1.00000
2 -17.3222 1.00000
3 -16.3554 1.00000
4 -15.7256 1.00000
5 -15.4567 1.00000
6 -15.0440 1.00000
7 -13.5608 1.00000
8 -12.3414 1.00000
9 -11.8358 1.00000
10 -11.8257 1.00000
11 -11.2226 1.00000
12 -9.8233 1.00000
13 -8.6627 1.00000
14 -7.2794 1.00000
15 -7.1884 1.00000
16 -6.9949 1.00000
17 -6.7348 1.00000
18 -6.4067 1.00000
19 -6.3251 1.00000
20 -6.1865 1.00000
21 -6.0702 1.00000
22 -5.8480 1.00000
23 -5.7069 1.00000
24 -5.5578 1.00000
25 -5.4223 1.00000
26 -4.8717 1.00250
27 -4.8011 1.00893
28 -4.6661 1.03485
29 -4.4384 0.62692
30 -4.3192 0.16215
31 -4.3092 0.13331
32 -4.0436 -0.01361
33 -3.8077 -0.00009
34 -3.3732 -0.00000
35 -3.0708 -0.00000
36 -3.0231 -0.00000
37 -2.6383 -0.00000
38 -2.5356 -0.00000
39 -2.3308 -0.00000
40 -2.2625 -0.00000
41 -2.1775 -0.00000
42 -2.1188 -0.00000
43 -1.9366 -0.00000
44 -1.8642 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.7592 1.00000
2 -17.2873 1.00000
3 -16.3241 1.00000
4 -15.7379 1.00000
5 -15.0038 1.00000
6 -14.9331 1.00000
7 -13.6514 1.00000
8 -13.2028 1.00000
9 -13.0202 1.00000
10 -11.2315 1.00000
11 -11.0954 1.00000
12 -9.9564 1.00000
13 -8.7840 1.00000
14 -7.2040 1.00000
15 -6.8973 1.00000
16 -6.8013 1.00000
17 -6.6568 1.00000
18 -6.2569 1.00000
19 -5.8269 1.00000
20 -5.6943 1.00000
21 -5.6421 1.00000
22 -5.4320 1.00000
23 -5.2417 1.00000
24 -5.0567 1.00000
25 -4.7537 1.00680
26 -4.6109 1.03385
27 -4.3907 0.69209
28 -4.2635 0.18814
29 -4.2030 0.03855
30 -4.0577 -0.03058
31 -3.7912 -0.00033
32 -3.7749 -0.00022
33 -3.0884 -0.00000
34 -2.8590 -0.00000
35 -2.7663 -0.00000
36 -2.6291 -0.00000
37 -2.4111 -0.00000
38 -2.3293 -0.00000
39 -2.1396 -0.00000
40 -1.9694 -0.00000
41 -1.9258 -0.00000
42 -1.4224 -0.00000
43 -1.0417 -0.00000
44 -0.5496 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -19.7592 1.00000
2 -17.2873 1.00000
3 -16.3238 1.00000
4 -15.7378 1.00000
5 -15.0037 1.00000
6 -14.9331 1.00000
7 -13.6514 1.00000
8 -13.2024 1.00000
9 -13.0206 1.00000
10 -11.2314 1.00000
11 -11.0954 1.00000
12 -9.9560 1.00000
13 -8.7840 1.00000
14 -7.2046 1.00000
15 -6.8984 1.00000
16 -6.8007 1.00000
17 -6.6574 1.00000
18 -6.2536 1.00000
19 -5.8281 1.00000
20 -5.6872 1.00000
21 -5.6512 1.00000
22 -5.4315 1.00000
23 -5.1972 1.00000
24 -5.0982 1.00000
25 -4.7495 1.00731
26 -4.6107 1.03388
27 -4.3944 0.70611
28 -4.3116 0.36502
29 -4.1327 -0.03003
30 -4.0967 -0.03544
31 -3.7845 -0.00028
32 -3.7742 -0.00021
33 -3.0943 -0.00000
34 -2.8578 -0.00000
35 -2.7662 -0.00000
36 -2.5929 -0.00000
37 -2.4623 -0.00000
38 -2.2631 -0.00000
39 -2.1606 -0.00000
40 -1.9717 -0.00000
41 -1.9278 -0.00000
42 -1.4333 -0.00000
43 -1.0339 -0.00000
44 -0.5158 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -19.7592 1.00000
2 -17.2869 1.00000
3 -16.3233 1.00000
4 -15.7379 1.00000
5 -15.0030 1.00000
6 -14.9331 1.00000
7 -13.6536 1.00000
8 -13.2028 1.00000
9 -13.0217 1.00000
10 -11.2280 1.00000
11 -11.0954 1.00000
12 -9.9475 1.00000
13 -8.7989 1.00000
14 -7.2017 1.00000
15 -6.8961 1.00000
16 -6.8012 1.00000
17 -6.6522 1.00000
18 -6.2543 1.00000
19 -5.8298 1.00000
20 -5.6949 1.00000
21 -5.6454 1.00000
22 -5.4319 1.00000
23 -5.2432 1.00000
24 -5.0586 1.00000
25 -4.7550 1.00666
26 -4.6101 1.03397
27 -4.3948 0.70782
28 -4.2665 0.19801
29 -4.2071 0.04569
30 -4.0570 -0.03044
31 -3.7968 -0.00038
32 -3.7748 -0.00022
33 -3.0852 -0.00000
34 -2.8845 -0.00000
35 -2.7702 -0.00000
36 -2.6238 -0.00000
37 -2.3930 -0.00000
38 -2.3175 -0.00000
39 -2.0977 -0.00000
40 -1.9659 -0.00000
41 -1.9292 -0.00000
42 -1.3817 -0.00000
43 -1.0221 -0.00000
44 -0.6816 -0.00000
k-point 4 : 0.0000 0.5000 0.5000
band No. band energies occupation
1 -19.7590 1.00000
2 -17.2851 1.00000
3 -16.3231 1.00000
4 -15.7334 1.00000
5 -14.9994 1.00000
6 -14.9330 1.00000
7 -13.6530 1.00000
8 -13.2024 1.00000
9 -13.0219 1.00000
10 -11.2268 1.00000
11 -11.0954 1.00000
12 -9.9472 1.00000
13 -8.7984 1.00000
14 -7.2021 1.00000
15 -6.8971 1.00000
16 -6.8005 1.00000
17 -6.6522 1.00000
18 -6.2506 1.00000
19 -5.8304 1.00000
20 -5.6871 1.00000
21 -5.6560 1.00000
22 -5.4300 1.00000
23 -5.1975 1.00000
24 -5.1023 1.00000
25 -4.7506 1.00717
26 -4.6098 1.03400
27 -4.3955 0.71023
28 -4.3150 0.37896
29 -4.1322 -0.03018
30 -4.1010 -0.03544
31 -3.7873 -0.00030
32 -3.7759 -0.00022
33 -3.0918 -0.00000
34 -2.8794 -0.00000
35 -2.7702 -0.00000
36 -2.5918 -0.00000
37 -2.4548 -0.00000
38 -2.2545 -0.00000
39 -2.0982 -0.00000
40 -1.9656 -0.00000
41 -1.9384 -0.00000
42 -1.3937 -0.00000
43 -1.0161 -0.00000
44 -0.6757 -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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.336 13.749 -0.003 -0.000 -0.001 0.008 -0.000 0.006
13.749 18.288 -0.004 -0.000 -0.001 0.010 -0.000 0.008
-0.003 -0.004 -4.470 0.073 0.004 8.744 -0.128 -0.008
-0.000 -0.000 0.073 -4.405 0.014 -0.128 8.629 -0.023
-0.001 -0.001 0.004 0.014 -4.493 -0.008 -0.023 8.787
0.008 0.010 8.744 -0.128 -0.008 -19.249 0.226 0.019
-0.000 -0.000 -0.128 8.629 -0.023 0.226 -19.043 0.038
0.006 0.008 -0.008 -0.023 8.787 0.019 0.038 -19.331
pseudopotential strength for first ion, spin component: 2
10.177 13.532 0.001 -0.005 0.011 -0.004 0.015 -0.033
13.532 17.993 0.001 -0.006 0.014 -0.005 0.020 -0.044
0.001 0.001 -4.392 -0.100 0.034 8.647 0.177 -0.063
-0.005 -0.006 -0.100 -4.462 -0.040 0.177 8.769 0.071
0.011 0.014 0.034 -0.040 -4.426 -0.063 0.071 8.709
-0.004 -0.005 8.647 0.177 -0.063 -19.158 -0.315 0.117
0.015 0.020 0.177 8.769 0.071 -0.315 -19.370 -0.130
-0.033 -0.044 -0.063 0.071 8.709 0.117 -0.130 -19.275
total augmentation occupancy for first ion, spin component: 1
2.318 -0.143 -0.007 -0.023 0.030 -0.003 -0.000 -0.001
-0.143 0.013 -0.015 0.006 -0.014 0.000 0.000 -0.000
-0.007 -0.015 0.844 -0.116 0.282 0.004 -0.001 0.002
-0.023 0.006 -0.116 0.804 -0.134 -0.001 0.004 -0.001
0.030 -0.014 0.282 -0.134 0.305 0.001 -0.001 0.003
-0.003 0.000 0.004 -0.001 0.001 0.000 -0.000 0.000
-0.000 0.000 -0.001 0.004 -0.001 -0.000 0.000 -0.000
-0.001 -0.000 0.002 -0.001 0.003 0.000 -0.000 0.000
total augmentation occupancy for first ion, spin component: 2
0.185 -0.072 0.009 -0.023 0.021 0.001 -0.002 0.007
-0.072 0.009 -0.009 0.014 -0.012 -0.000 0.000 -0.001
0.009 -0.009 0.411 -0.765 0.205 0.003 -0.004 0.001
-0.023 0.014 -0.765 -0.174 -0.253 -0.003 0.000 -0.002
0.021 -0.012 0.205 -0.253 0.287 0.001 -0.001 0.003
0.001 -0.000 0.003 -0.003 0.001 0.000 -0.000 -0.000
-0.002 0.000 -0.004 0.000 -0.001 -0.000 0.000 -0.000
0.007 -0.001 0.001 -0.002 0.003 -0.000 -0.000 0.000
------------------------ 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 7.73030 7.73030 7.73030
Ewald 1843.95198 2253.07484 2624.89623 -2206.82086 2092.92897 -2110.94232
Hartree -15.06986 905.34790 1103.06330 10.20940 48.78355 68.03519
E(xc) -188.27688 -189.71919 -189.43481 -0.35891 0.00547 0.46232
Local -30.96908 -1749.15879 -2277.07817 -9.16127 -116.27249 -164.80285
n-local 27.34705 19.26869 22.18480 -2.10658 0.17868 4.05750
augment -20.80116 -22.90944 -23.55675 0.48607 -0.10306 0.40384
Kinetic 748.71120 755.10269 755.39977 14.47457 -0.29513 -11.97404
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 2372.6235444 1978.7370130 2023.2046832 -2193.2775946 2025.2259764 -2214.7603731
in kB 2534.2424369 2113.5250562 2161.0217849 -2342.6797604 2163.1807650 -2365.6259074
external PRESSURE = 2269.5964260 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1500.00
direct lattice vectors reciprocal lattice vectors
15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
15.000000000 10.000000000 10.000000000 0.066666667 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.555E+02 0.141E+01 0.878E+01 -.537E+02 -.389E+01 -.102E+02 -.510E+00 0.976E+00 0.625E+00 -.108E+01 0.136E+01 0.896E+00
-.660E+02 0.122E+02 -.530E+02 0.110E+06 -.101E+06 -.101E+06 -.332E+00 0.240E+01 0.680E+01 -.768E+00 -.865E+00 0.284E-01
-.131E+02 -.357E+01 0.529E+02 0.140E+02 0.520E+01 -.524E+02 -.480E+01 0.393E+00 -.187E+01 -.132E+01 -.806E+00 -.305E+00
0.191E+02 0.290E+01 0.407E+02 -.916E+01 -.110E+02 -.488E+02 -.934E+01 0.997E+01 0.500E+01 -.123E+01 -.742E+00 -.690E+00
0.662E+02 0.285E+02 0.334E+02 -.721E+02 -.268E+02 -.346E+02 0.994E+01 -.238E+01 0.840E+00 -.915E+00 -.199E+00 0.763E+00
0.175E+02 -.781E+01 -.186E+02 -.193E+02 0.760E+01 0.186E+02 0.456E+01 -.145E+01 0.766E+00 -.114E+01 0.112E+01 -.225E+00
0.575E+02 -.453E+02 -.295E+02 -.574E+02 0.490E+02 0.324E+02 0.295E+00 -.126E+01 -.516E+01 -.211E+01 -.190E+01 0.274E+00
-.422E+02 -.101E+02 -.743E+02 -.110E+06 0.100E+06 0.101E+06 -.330E+02 0.374E+02 0.308E+02 -.607E+00 -.829E+00 0.241E-01
-.171E+02 0.873E+01 0.730E+01 0.172E+02 -.873E+01 -.727E+01 0.121E-01 -.139E-01 -.166E-01 0.491E-02 -.567E-01 0.109E-03
0.103E+02 -.238E+02 0.331E+02 -.109E+02 0.235E+02 -.316E+02 0.707E+00 -.139E+01 0.209E+01 -.266E+00 -.122E+00 -.355E-01
-.162E+02 0.958E+01 0.282E+01 0.161E+02 -.961E+01 -.278E+01 -.141E-01 0.637E-01 0.309E-01 0.919E-01 -.146E-01 -.681E-01
-.175E+02 -.176E+02 -.131E+02 0.175E+02 0.175E+02 0.128E+02 0.196E-01 -.288E+00 -.574E-01 0.104E+00 0.950E-01 0.125E+00
-.231E+02 -.178E+02 0.131E+02 0.203E+02 0.251E+02 -.137E+02 0.231E+01 -.492E+01 -.553E+00 -.155E+00 -.820E-01 -.181E+00
-.558E+02 -.913E+01 -.300E+02 0.597E+02 0.112E+02 0.325E+02 -.209E+01 -.507E+00 -.126E+01 0.223E+00 -.130E+00 0.107E+00
-.327E+02 -.158E+02 0.691E+01 0.327E+02 0.157E+02 -.845E+01 -.160E+01 -.751E+00 -.196E+01 0.368E-01 -.462E-01 -.747E-01
-.532E+01 -.157E+01 0.296E+02 0.710E+01 0.217E+01 -.295E+02 0.151E+01 0.858E+00 0.200E+01 -.998E-01 -.118E+00 -.945E-01
-.403E+02 0.330E+02 0.192E+02 0.458E+02 -.410E+02 -.204E+02 -.229E+01 0.493E+01 0.856E+00 -.593E-01 -.192E+00 -.179E+00
0.220E+02 -.628E+01 0.112E+02 -.205E+02 0.602E+01 -.102E+02 0.340E+00 -.113E+00 0.313E+00 0.196E-01 -.144E+00 -.798E-02
0.182E+02 -.191E+02 -.275E+01 -.177E+02 0.183E+02 0.208E+01 0.171E+00 -.646E+00 -.124E+00 -.191E+00 0.188E-01 -.174E+00
0.349E+02 -.102E+02 -.326E+02 -.398E+02 0.130E+02 0.412E+02 0.353E+01 -.194E+01 -.492E+01 -.253E+00 -.163E+00 -.233E+00
0.699E+01 0.885E+01 0.716E+01 -.678E+01 -.894E+01 -.692E+01 0.222E-01 0.131E-01 0.946E-02 -.172E+00 0.216E+00 -.398E-01
-.302E+01 0.175E+02 -.197E+01 0.307E+01 -.176E+02 0.143E+01 0.931E-01 0.690E-01 -.125E+00 -.439E+00 0.589E+00 0.503E-01
-.117E+02 0.292E+02 0.119E+02 0.109E+02 -.278E+02 -.115E+02 -.469E+00 0.571E+00 0.116E+00 -.243E+00 0.217E-01 -.792E-04
-.153E+02 -.481E+01 -.916E+01 0.135E+02 0.500E+01 0.859E+01 -.290E+00 0.515E-01 -.377E-01 0.511E+00 -.581E-03 0.194E+00
-.139E+02 -.231E+02 0.561E+01 0.133E+02 0.222E+02 -.496E+01 -.925E-01 -.376E+00 0.114E+00 0.856E-01 0.356E-01 -.193E+00
0.141E+02 -.107E+01 -.693E+01 -.135E+02 0.180E+01 0.657E+01 0.420E-01 0.310E-01 -.290E-01 -.431E+00 -.588E+00 0.221E+00
0.908E+02 0.239E+02 -.450E+02 -.925E+02 -.261E+02 0.456E+02 0.356E+01 0.178E+01 -.689E+00 -.130E+01 0.728E+00 -.162E+00
-----------------------------------------------------------------------------------------------
0.398E+02 -.412E+02 -.334E+02 -.681E-11 0.310E-10 -.813E-11 -.277E+02 0.434E+02 0.335E+02 -.117E+02 -.280E+01 0.204E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
13.34236 5.79781 0.61585 0.122419 -0.117624 0.101047
4.83927 5.46434 5.99826 109767.331574-100526.635133-101411.077993
3.50615 5.56393 3.15099 -5.259497 1.238528 -1.711702
14.33207 8.44307 3.41933 -0.635198 1.114899 -3.860105
1.29990 4.42194 3.25954 3.077449 -0.838887 0.427848
1.24045 0.12800 6.64998 1.577968 -0.517094 0.597616
2.58298 6.20177 5.72736 -1.701767 0.597121 -1.908867
4.81747 5.48430 6.01840 -109767.916414 100525.083152 101412.714074
5.54621 4.24855 0.89276 0.024839 -0.058966 0.000545
3.17318 6.26297 2.01755 -0.175485 -1.782772 3.565297
6.31896 2.37669 4.02173 -0.027011 0.036214 -0.009850
5.37177 7.82769 7.24665 0.086498 -0.190744 -0.257396
4.61260 5.55447 4.14625 -0.700557 2.304243 -1.389126
6.02801 5.85429 6.77173 2.017814 1.402447 1.271237
4.78781 6.34319 1.78639 -1.562236 -0.904774 -3.585317
4.16522 6.06055 1.04649 3.174083 1.358720 1.974488
4.94748 4.93750 4.10020 3.130388 -3.215288 -0.522340
12.66527 9.08904 2.16208 1.927567 -0.493769 1.361262
13.60446 0.22719 4.05434 0.413268 -1.339754 -0.976761
13.77717 8.77831 4.23584 -1.694940 0.716202 3.471900
0.80795 2.95836 0.94229 0.041761 0.159092 0.208106
2.24264 2.75014 5.06945 -0.306206 0.533172 -0.617794
2.87727 3.44242 3.14010 -1.531690 1.959443 0.499391
3.38601 9.68828 7.18198 -1.575117 0.258504 -0.419809
4.37810 8.22704 5.01689 -0.559154 -1.210494 0.558682
14.71544 8.14055 7.81234 0.158756 0.187991 -0.167179
0.37331 4.19122 6.66556 0.560887 0.355573 -0.247251
-----------------------------------------------------------------------------------
total drift: 0.424440 -0.535690 0.154820
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = 6077.3949484244 eV
energy without entropy= 6077.4349428300 energy(sigma->0) = 6077.40827989
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.8 %
volume of typ 2: 0.8 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.868 0.755 0.002 1.624
2 0.233 4.216 0.038 4.487
3 0.812 0.955 0.006 1.772
4 0.838 0.971 0.010 1.819
5 0.882 0.802 0.001 1.685
6 0.885 0.930 0.001 1.816
7 0.955 0.493 0.022 1.470
8 0.662 4.066 0.153 4.881
9 0.107 0.000 0.000 0.107
10 0.121 0.001 0.000 0.122
11 0.106 0.000 0.000 0.106
12 0.108 0.000 0.000 0.108
13 0.165 0.004 0.000 0.168
14 0.131 0.001 0.000 0.132
15 0.122 0.001 0.000 0.123
16 0.125 0.001 0.000 0.126
17 0.172 0.002 0.000 0.175
18 0.094 0.000 0.000 0.095
19 0.098 0.000 0.000 0.099
20 0.171 0.003 0.000 0.175
21 0.104 0.000 0.000 0.104
22 0.098 0.000 0.000 0.098
23 0.094 0.000 0.000 0.094
24 0.102 0.000 0.000 0.102
25 0.105 0.000 0.000 0.105
26 0.104 0.000 0.000 0.104
27 1.320 2.314 0.000 3.634
--------------------------------------------------
tot 9.58 15.52 0.23 25.33
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.004 0.191 -0.001 0.195
2 -0.001 0.042 0.002 0.043
3 0.032 0.095 0.000 0.127
4 0.013 0.165 0.000 0.178
5 -0.011 -0.467 -0.000 -0.478
6 -0.004 -0.452 0.000 -0.456
7 -0.002 0.041 -0.000 0.039
8 -0.003 0.026 0.007 0.030
9 -0.105 -0.000 0.000 -0.105
10 0.005 -0.000 0.000 0.005
11 0.106 0.000 0.000 0.106
12 -0.076 -0.000 -0.000 -0.076
13 0.005 -0.000 0.000 0.005
14 0.006 -0.000 0.000 0.006
15 -0.004 0.000 -0.000 -0.004
16 -0.001 -0.000 -0.000 -0.001
17 0.001 0.000 0.000 0.001
18 0.023 -0.000 0.000 0.023
19 0.038 0.000 0.000 0.038
20 0.002 0.000 0.000 0.003
21 0.102 -0.000 -0.000 0.102
22 0.074 -0.000 -0.000 0.074
23 -0.003 -0.000 -0.000 -0.003
24 0.060 -0.000 -0.000 0.060
25 -0.002 -0.000 -0.000 -0.002
26 0.102 -0.000 -0.000 0.102
27 -0.002 -0.114 -0.000 -0.116
--------------------------------------------------
tot 0.36 -0.47 0.01 -0.10
total amount of memory used by VASP MPI-rank0 140758. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2287. kBytes
fftplans : 14520. kBytes
grid : 55168. kBytes
one-center: 165. kBytes
wavefun : 38618. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 206.946
User time (sec): 171.940
System time (sec): 35.006
Elapsed time (sec): 208.120
Maximum memory used (kb): 826812.
Average memory used (kb): N/A
Minor page faults: 633878
Major page faults: 10
Voluntary context switches: 16915