vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.09 20:48:45
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.72
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (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 0.929 0.928 0.884- 22 1.18 25 1.40
2 0.665 0.164 0.596- 32 2.01 9 2.26 12 2.29
3 0.624 0.000 0.898- 44 1.34 20 1.75 22 2.01 6 2.02 25 2.26
4 0.934 0.748 0.440- 26 0.61
5 0.930 0.566 0.486- 10 2.66
6 0.365 0.016 0.906- 3 2.02
7 0.601 0.338 0.332- 8 2.62
8 0.897 0.307 0.526- 36 0.90 12 2.52 7 2.62
9 0.555 0.202 0.939- 12 1.85 2 2.26 19 2.34
10 0.028 0.476 0.704- 40 0.43 24 2.63 5 2.66
11 0.603 0.900 0.697- 31 1.76 44 1.92 25 2.20 22 2.27
12 0.718 0.244 0.780- 9 1.85 2 2.29 8 2.52
13 0.153 0.316 0.050- 30 1.86 18 1.92
14 0.128 0.115 0.994-
15 0.586 0.757 0.371- 23 1.54 17 1.60
16 0.272 0.931 0.427-
17 0.563 0.768 0.661- 15 1.60 23 2.29
18 0.283 0.374 0.186- 13 1.92
19 0.326 0.209 0.221- 28 0.67 9 2.34
20 0.659 0.013 0.213- 3 1.75 27 2.06 22 2.50 25 2.60
21 0.310 0.559 0.498- 42 1.14
22 0.791 0.941 0.960- 25 0.48 1 1.18 3 2.01 44 2.05 11 2.27 20 2.50
23 0.558 0.816 0.301- 15 1.54 17 2.29
24 0.807 0.461 0.339- 10 2.63
25 0.768 0.926 0.007- 22 0.48 1 1.40 11 2.20 3 2.26 20 2.60
26 0.906 0.768 0.489- 4 0.61
27 0.800 0.080 0.286- 20 2.06
28 0.375 0.201 0.317- 19 0.67
29 0.449 0.582 0.110- 35 1.25 34 1.77
30 0.178 0.251 0.895- 13 1.86
31 0.427 0.918 0.890- 11 1.76
32 0.451 0.119 0.565- 2 2.01
33 0.263 0.180 0.617-
34 0.281 0.539 0.003- 29 1.77
35 0.542 0.592 0.293- 29 1.25
36 0.892 0.316 0.686- 8 0.90
37 0.183 0.365 0.481-
38 0.195 0.827 0.045-
39 0.428 0.409 0.757-
40 0.034 0.474 0.625- 10 0.43
41 0.575 0.873 0.032-
42 0.413 0.548 0.642- 21 1.14
43 0.863 0.819 0.750-
44 0.647 0.975 0.683- 3 1.34 11 1.92 22 2.05
-----------------------------------------------------------------------------
| |
| 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 orthorhombic cell.
ALAT = 5.4186300000
B/A-ratio = 1.4142135558
C/A-ratio = 4.6739120405
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, 5.4186300000)
A2 = ( 7.6631000000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 25.3262000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic 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 : 1051.6326
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
position of ions in fractional coordinates (direct lattice)
0.928694400 0.928469410 0.883953990
0.664945400 0.163864180 0.595563910
0.623815380 0.000467280 0.897944830
0.934371790 0.748050560 0.440123030
0.929861430 0.565735200 0.485796730
0.364538780 0.015731000 0.906038790
0.601402770 0.338183100 0.331642120
0.897452710 0.307035390 0.526388280
0.555264830 0.201914000 0.939262060
0.028161670 0.476466500 0.703659070
0.602773370 0.900442440 0.696979350
0.718051660 0.243576910 0.779757440
0.153048700 0.315711690 0.050371500
0.127979990 0.115311310 0.994037080
0.585653660 0.757390080 0.371265290
0.272207220 0.930560590 0.427134770
0.562886930 0.768254430 0.660585860
0.282563880 0.373588670 0.186423580
0.326179390 0.209363010 0.221341480
0.658945340 0.013058830 0.212513300
0.310318430 0.559189610 0.498102970
0.791022940 0.940824640 0.960016790
0.557902910 0.815637470 0.300687210
0.806634500 0.461455630 0.339220820
0.767622500 0.926269380 0.007128670
0.906439570 0.768225330 0.489285520
0.799946510 0.080484360 0.286438630
0.374980770 0.201208280 0.317293820
0.448540140 0.582012270 0.109994520
0.177975380 0.250562850 0.894584530
0.427464970 0.918175600 0.889545610
0.450565520 0.118950400 0.565041270
0.263460190 0.180195300 0.616531100
0.280793570 0.539401390 0.003444280
0.542138440 0.591550570 0.292540470
0.891913480 0.316239200 0.685843080
0.182832040 0.364894970 0.481273260
0.194583770 0.827368900 0.045375030
0.427807940 0.408939540 0.756615350
0.034357500 0.474316160 0.624860800
0.575300670 0.872713120 0.031986700
0.412877660 0.547882270 0.641603970
0.863312180 0.818716510 0.750263180
0.647399560 0.975026100 0.682920200
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
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 3
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.061516164 0.000000000 0.000000000 0.333333333
Length of vectors
0.065247746 0.039484802 0.061516164
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
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.333333 2.000000
0.500000 0.000000 0.333333 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.061516 2.000000
0.065248 0.000000 0.061516 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108
number of dos NEDOS = 301 number of ions NIONS = 44
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 141120
max r-space proj IRMAX = 1528 max aug-charges IRDMAX= 4686
dimension x,y,z NGX = 40 NGY = 126 NGZ = 28
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 56
support grid NGXF= 80 NGYF= 252 NGZF= 56
ions per type = 25 8 1 9 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.59 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 17.18 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 8.84*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
ROPT = -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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 168.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.23E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 23.90 161.29
Fermi-wavevector in a.u.,A,eV,Ry = 0.888294 1.678632 10.735891 0.789066
Thomas-Fermi vector in A = 2.009704
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 24
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 : 1051.63
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 5.418630000 0.000000000 0.000000000 0.184548493
length of vectors
7.663100000 25.326200000 5.418630000 0.130495491 0.039484802 0.184548493
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.06524775 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.06151616 0.333
0.06524775 0.00000000 0.06151616 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.50000000 0.00000000 0.00000000 0.167
0.00000000 0.00000000 0.33333333 0.333
0.50000000 0.00000000 0.33333333 0.333
position of ions in fractional coordinates (direct lattice)
0.92869440 0.92846941 0.88395399
0.66494540 0.16386418 0.59556391
0.62381538 0.00046728 0.89794483
0.93437179 0.74805056 0.44012303
0.92986143 0.56573520 0.48579673
0.36453878 0.01573100 0.90603879
0.60140277 0.33818310 0.33164212
0.89745271 0.30703539 0.52638828
0.55526483 0.20191400 0.93926206
0.02816167 0.47646650 0.70365907
0.60277337 0.90044244 0.69697935
0.71805166 0.24357691 0.77975744
0.15304870 0.31571169 0.05037150
0.12797999 0.11531131 0.99403708
0.58565366 0.75739008 0.37126529
0.27220722 0.93056059 0.42713477
0.56288693 0.76825443 0.66058586
0.28256388 0.37358867 0.18642358
0.32617939 0.20936301 0.22134148
0.65894534 0.01305883 0.21251330
0.31031843 0.55918961 0.49810297
0.79102294 0.94082464 0.96001679
0.55790291 0.81563747 0.30068721
0.80663450 0.46145563 0.33922082
0.76762250 0.92626938 0.00712867
0.90643957 0.76822533 0.48928552
0.79994651 0.08048436 0.28643863
0.37498077 0.20120828 0.31729382
0.44854014 0.58201227 0.10999452
0.17797538 0.25056285 0.89458453
0.42746497 0.91817560 0.88954561
0.45056552 0.11895040 0.56504127
0.26346019 0.18019530 0.61653110
0.28079357 0.53940139 0.00344428
0.54213844 0.59155057 0.29254047
0.89191348 0.31623920 0.68584308
0.18283204 0.36489497 0.48127326
0.19458377 0.82736890 0.04537503
0.42780794 0.40893954 0.75661535
0.03435750 0.47431616 0.62486080
0.57530067 0.87271312 0.03198670
0.41287766 0.54788227 0.64160397
0.86331218 0.81871651 0.75026318
0.64739956 0.97502610 0.68292020
position of ions in cartesian coordinates (Angst):
7.11667806 23.51460197 4.78981961
5.09554309 4.15005700 3.22714047
4.78035964 0.01183443 4.86563079
7.16018446 18.94527809 2.38486385
7.12562112 14.32792282 2.63235274
2.79349713 0.39840645 4.90948897
4.60860957 8.56489283 1.79704594
6.87726986 7.77603969 2.85230333
4.25504992 5.11371435 5.08951358
0.21580569 12.06708587 3.81286815
4.61911261 22.80478532 3.77667322
5.50250168 6.16887754 4.22521706
1.17282749 7.99577740 0.27294452
0.98072346 2.92039730 5.38631914
4.48792256 19.18181264 2.01174924
2.08595115 23.56756361 2.31448528
4.31345883 19.45696535 3.57947036
2.16531527 9.46158137 1.01016040
2.49954528 5.30236946 1.19936758
5.04956403 0.33073054 1.15153094
2.37800116 14.16214790 2.69903570
6.06168789 23.82751300 5.20197578
4.27526579 20.65699769 1.62931274
6.18132084 11.68691758 1.83811211
5.88236798 23.45888357 0.03862763
6.94613707 19.45622835 2.65125720
6.13007010 2.03836300 1.55210495
2.87351514 5.09584114 1.71929781
3.43720795 14.74015915 0.59601961
1.36384313 6.34580485 4.84742257
3.27570681 23.25389888 4.82011853
3.45272864 3.01256162 3.06174958
2.01892178 4.56366221 3.34075391
2.15174921 13.66098748 0.01866328
4.15446108 14.98172805 1.58516857
6.83482219 8.00913723 3.71632989
1.40106021 9.24140299 2.60784172
1.49111489 20.95411024 0.24587050
3.27833503 10.35688458 4.09981863
0.26328496 12.01262593 3.38588948
4.40858656 22.10250702 0.17332409
3.16392280 13.87577595 3.47661452
6.61564757 20.73497808 4.06539858
4.96108757 24.69370601 3.70049188
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19131
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19076
k-point 3 : 0.0000 0.0000 0.3333 plane waves: 19122
k-point 4 : 0.5000 0.0000 0.3333 plane waves: 19062
maximum and minimum number of plane-waves per node : 19131 19062
maximum number of plane-waves: 19131
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 8
IXMIN= -12 IYMIN= -41 IZMIN= -9
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 36 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 107424. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4308. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1439
Maximum index for augmentation-charges 1110 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1712551E+04 (-0.5860871E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6765.38035711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93360778
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02014178
eigenvalues EBANDS = -234.01755527
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1712.55118058 eV
energy without entropy = 1712.57132236 energy(sigma->0) = 1712.55789451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1110055E+04 (-0.1061566E+04)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6765.38035711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93360778
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00212680
eigenvalues EBANDS = -1344.09520105
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.49580338 eV
energy without entropy = 602.49367658 energy(sigma->0) = 602.49509444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2150894E+03 (-0.2072249E+03)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6765.38035711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93360778
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02713619
eigenvalues EBANDS = -1559.15532953
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 387.40641192 eV
energy without entropy = 387.43354811 energy(sigma->0) = 387.41545731
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1240003E+02 (-0.1223721E+02)
number of electron 168.0000000 magnetization
augmentation part 168.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6765.38035711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93360778
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04137035
eigenvalues EBANDS = -1571.54112546
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.00638183 eV
energy without entropy = 375.04775218 energy(sigma->0) = 375.02017194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3639509E+00 (-0.3625512E+00)
number of electron 167.9999903 magnetization
augmentation part 0.6578300 magnetization
Broyden mixing:
rms(total) = 0.30775E+03 rms(broyden)= 0.30775E+03
rms(prec ) = 0.30777E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6765.38035711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.93360778
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04109051
eigenvalues EBANDS = -1571.90535622
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 374.64243091 eV
energy without entropy = 374.68352142 energy(sigma->0) = 374.65612774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.1744406E+02 (-0.1463009E+03)
number of electron 167.9999928 magnetization
augmentation part -2.3360593 magnetization
Broyden mixing:
rms(total) = 0.11653E+03 rms(broyden)= 0.11653E+03
rms(prec ) = 0.11692E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3246
1.3246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7409.19850211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.88457151
PAW double counting = 7423262.21590926 -7422856.38972500
entropy T*S EENTRO = 0.01735574
eigenvalues EBANDS = -955.67507273
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.19836862 eV
energy without entropy = 357.18101288 energy(sigma->0) = 357.19258337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1652
total energy-change (2. order) :-0.2302393E+04 (-0.3352672E+04)
number of electron 167.9999929 magnetization
augmentation part 1.6235546 magnetization
Broyden mixing:
rms(total) = 0.15876E+03 rms(broyden)= 0.15876E+03
rms(prec ) = 0.16013E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7982
1.1529 0.4434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6197.56295135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.95442064
PAW double counting = 14688081.94881941-14687677.48981052
entropy T*S EENTRO = -0.00296593
eigenvalues EBANDS = -4459.38566969
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1945.19432549 eV
energy without entropy = -1945.19135956 energy(sigma->0) = -1945.19333685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.2323755E+04 (-0.5015314E+03)
number of electron 167.9999930 magnetization
augmentation part 1.7570582 magnetization
Broyden mixing:
rms(total) = 0.68815E+02 rms(broyden)= 0.68815E+02
rms(prec ) = 0.69668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5672
1.1867 0.3777 0.1372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6676.57921434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.51535667
PAW double counting = 11316933.22642517-11316527.51018472
entropy T*S EENTRO = -0.00137850
eigenvalues EBANDS = -1650.43434053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.56049569 eV
energy without entropy = 378.56187419 energy(sigma->0) = 378.56095519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1975733E+02 (-0.1296213E+03)
number of electron 167.9999911 magnetization
augmentation part 2.2530998 magnetization
Broyden mixing:
rms(total) = 0.57953E+02 rms(broyden)= 0.57953E+02
rms(prec ) = 0.58471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4269
1.1873 0.3906 0.1022 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6764.67957983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.72816002
PAW double counting = 11545642.65921910-11545237.55882623
entropy T*S EENTRO = 0.01240062
eigenvalues EBANDS = -1582.70203781
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 358.80316782 eV
energy without entropy = 358.79076720 energy(sigma->0) = 358.79903428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2128480E+02 (-0.1857522E+02)
number of electron 167.9999898 magnetization
augmentation part 2.2520096 magnetization
Broyden mixing:
rms(total) = 0.75132E+02 rms(broyden)= 0.75132E+02
rms(prec ) = 0.75457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
1.2318 0.3051 0.3051 0.0388 0.0271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6763.60663243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.64457154
PAW double counting = 11528730.89715390-11528325.77932345
entropy T*S EENTRO = 0.01629198
eigenvalues EBANDS = -1604.99752341
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 337.51837006 eV
energy without entropy = 337.50207808 energy(sigma->0) = 337.51293940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.6739000E+02 (-0.7519283E+01)
number of electron 167.9999895 magnetization
augmentation part 2.0703564 magnetization
Broyden mixing:
rms(total) = 0.76715E+02 rms(broyden)= 0.76715E+02
rms(prec ) = 0.76878E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4276
1.1749 0.4533 0.4140 0.4140 0.0784 0.0307
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6847.53616682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.64370740
PAW double counting = 12012632.90239424-12012228.44379481
entropy T*S EENTRO = -0.03309268
eigenvalues EBANDS = -1453.96850757
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 404.90837170 eV
energy without entropy = 404.94146438 energy(sigma->0) = 404.91940260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.4518473E+02 (-0.1081863E+02)
number of electron 167.9999910 magnetization
augmentation part 2.0674686 magnetization
Broyden mixing:
rms(total) = 0.52547E+02 rms(broyden)= 0.52547E+02
rms(prec ) = 0.53015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3710
1.1703 0.4458 0.4129 0.4129 0.0307 0.0739 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6814.73960781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.44040218
PAW double counting = 12058737.91757284-12058333.68153545
entropy T*S EENTRO = -0.01411415
eigenvalues EBANDS = -1533.54290334
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 359.72364621 eV
energy without entropy = 359.73776036 energy(sigma->0) = 359.72835093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2393863E+01 (-0.8563618E+00)
number of electron 167.9999911 magnetization
augmentation part 1.9961083 magnetization
Broyden mixing:
rms(total) = 0.54963E+02 rms(broyden)= 0.54963E+02
rms(prec ) = 0.55425E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3605
1.0872 0.5141 0.5141 0.3817 0.0814 0.1810 0.0939 0.0309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6812.79125150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.40220546
PAW double counting = 12049344.67003404-12048940.41652743
entropy T*S EENTRO = -0.00959940
eigenvalues EBANDS = -1537.86890944
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 357.32978367 eV
energy without entropy = 357.33938307 energy(sigma->0) = 357.33298347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1127706E+02 (-0.7931875E+01)
number of electron 167.9999897 magnetization
augmentation part 1.8545930 magnetization
Broyden mixing:
rms(total) = 0.66151E+02 rms(broyden)= 0.66151E+02
rms(prec ) = 0.66635E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3543
1.1063 0.5610 0.5610 0.3988 0.1961 0.1961 0.0815 0.0309 0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6840.99657804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.92269194
PAW double counting = 11266781.40544586-11266376.91776186
entropy T*S EENTRO = -0.02911659
eigenvalues EBANDS = -1522.67579440
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 346.05271886 eV
energy without entropy = 346.08183545 energy(sigma->0) = 346.06242439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.6862011E+02 (-0.5812531E+01)
number of electron 167.9999908 magnetization
augmentation part 1.6538863 magnetization
Broyden mixing:
rms(total) = 0.57005E+02 rms(broyden)= 0.57005E+02
rms(prec ) = 0.57334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5328
1.3745 1.3745 1.0425 0.4156 0.4156 0.3544 0.0816 0.1717 0.0309 0.0667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6909.64939036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.77782422
PAW double counting = 11477386.14456821-11476982.15956912
entropy T*S EENTRO = -0.02391651
eigenvalues EBANDS = -1386.76051582
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.67283257 eV
energy without entropy = 414.69674908 energy(sigma->0) = 414.68080474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1773093E+02 (-0.8421181E+02)
number of electron 167.9999960 magnetization
augmentation part -2.1548657 magnetization
Broyden mixing:
rms(total) = 0.10736E+03 rms(broyden)= 0.10736E+03
rms(prec ) = 0.10747E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5270
1.3964 1.3964 1.1098 0.4276 0.4276 0.4111 0.0816 0.2644 0.1852 0.0309
0.0665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7246.05714393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.60876948
PAW double counting = 9786868.91700486 -9786464.83572699
entropy T*S EENTRO = 0.00163523
eigenvalues EBANDS = -1041.57461231
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.40375829 eV
energy without entropy = 432.40212306 energy(sigma->0) = 432.40321322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.6718243E+01 (-0.2575100E+02)
number of electron 167.9999928 magnetization
augmentation part -0.9972262 magnetization
Broyden mixing:
rms(total) = 0.12444E+03 rms(broyden)= 0.12444E+03
rms(prec ) = 0.12451E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
1.5341 1.5341 0.7637 0.7637 0.4318 0.4318 0.3184 0.3184 0.0816 0.1800
0.0309 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7178.64870697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.39713505
PAW double counting = 10356581.54549503-10356177.66650654
entropy T*S EENTRO = 0.02621064
eigenvalues EBANDS = -1100.87545798
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 439.12200117 eV
energy without entropy = 439.09579053 energy(sigma->0) = 439.11326429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1126436E+03 (-0.3605892E+02)
number of electron 167.9999939 magnetization
augmentation part -2.5387012 magnetization
Broyden mixing:
rms(total) = 0.12417E+03 rms(broyden)= 0.12417E+03
rms(prec ) = 0.12433E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5845
2.4303 1.2033 0.8233 0.8233 0.5071 0.4380 0.4380 0.0816 0.2898 0.2898
0.1770 0.0309 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7292.23398219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.02719323
PAW double counting = 11037473.26172143-11037070.38893480
entropy T*S EENTRO = -0.00533710
eigenvalues EBANDS = -1102.52605293
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.47843958 eV
energy without entropy = 326.48377668 energy(sigma->0) = 326.48021862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.4690455E+02 (-0.1913269E+02)
number of electron 167.9999986 magnetization
augmentation part -1.9832689 magnetization
Broyden mixing:
rms(total) = 0.12295E+03 rms(broyden)= 0.12295E+03
rms(prec ) = 0.12310E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5788
2.5785 1.1382 0.8571 0.8571 0.4881 0.4881 0.4297 0.4297 0.0816 0.2422
0.2422 0.1725 0.0309 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7183.81280877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.73857719
PAW double counting = 12062482.02446125-12062079.82404403
entropy T*S EENTRO = -0.01375838
eigenvalues EBANDS = -1160.07327162
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 373.38298759 eV
energy without entropy = 373.39674597 energy(sigma->0) = 373.38757371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.4391596E+02 (-0.9237937E+01)
number of electron 167.9999942 magnetization
augmentation part -1.6784086 magnetization
Broyden mixing:
rms(total) = 0.11216E+03 rms(broyden)= 0.11216E+03
rms(prec ) = 0.11225E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5843
2.7556 1.1476 0.9128 0.9128 0.5250 0.5250 0.4213 0.4213 0.0816 0.2793
0.2793 0.2319 0.1735 0.0309 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7147.59217943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.42417232
PAW double counting = 13016541.19683247-13016139.41875539
entropy T*S EENTRO = 0.01744404
eigenvalues EBANDS = -1150.67239971
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.29894625 eV
energy without entropy = 417.28150221 energy(sigma->0) = 417.29313157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1513141E+02 (-0.2325741E+01)
number of electron 167.9999948 magnetization
augmentation part -1.0541923 magnetization
Broyden mixing:
rms(total) = 0.10456E+03 rms(broyden)= 0.10456E+03
rms(prec ) = 0.10462E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
2.6926 1.0158 1.0158 1.1255 0.4868 0.4868 0.4493 0.4493 0.4005 0.4005
0.0816 0.2554 0.2554 0.1731 0.0309 0.0666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7132.95903811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.64056417
PAW double counting = 13760566.76325271-13760165.18642012
entropy T*S EENTRO = 0.00451642
eigenvalues EBANDS = -1149.17634793
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 432.43035908 eV
energy without entropy = 432.42584267 energy(sigma->0) = 432.42885361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.8302084E+01 (-0.3808155E+01)
number of electron 167.9999923 magnetization
augmentation part -0.1257915 magnetization
Broyden mixing:
rms(total) = 0.94905E+02 rms(broyden)= 0.94905E+02
rms(prec ) = 0.94960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5779
2.4831 1.0752 1.0752 1.0364 0.7012 0.5837 0.5837 0.4317 0.4317 0.0816
0.3759 0.2565 0.2565 0.0309 0.0666 0.1768 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7082.87763886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.02007704
PAW double counting = 14735754.04610872-14735352.52728021
entropy T*S EENTRO = -0.00334139
eigenvalues EBANDS = -1189.26931429
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 440.73244295 eV
energy without entropy = 440.73578434 energy(sigma->0) = 440.73355674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.6892714E+01 (-0.3720067E+01)
number of electron 167.9999920 magnetization
augmentation part 0.6511109 magnetization
Broyden mixing:
rms(total) = 0.70274E+02 rms(broyden)= 0.70274E+02
rms(prec ) = 0.70335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
2.4755 1.0661 1.0661 1.0244 0.5997 0.5997 0.6388 0.4793 0.4198 0.4198
0.0816 0.2490 0.2490 0.0309 0.0666 0.1716 0.1723 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7055.42775713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.27572773
PAW double counting = 15250108.05125079-15249706.48882270
entropy T*S EENTRO = 0.03534824
eigenvalues EBANDS = -1209.16442213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.62515673 eV
energy without entropy = 447.58980850 energy(sigma->0) = 447.61337399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.6769925E+01 (-0.9963026E+00)
number of electron 167.9999924 magnetization
augmentation part 0.7336290 magnetization
Broyden mixing:
rms(total) = 0.70171E+02 rms(broyden)= 0.70171E+02
rms(prec ) = 0.70222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5484
2.4902 1.0547 1.0547 1.0671 0.6598 0.5934 0.5934 0.4015 0.4015 0.3884
0.3229 0.3229 0.0816 0.2599 0.2599 0.0309 0.0666 0.1739 0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7046.36218880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.46116536
PAW double counting = 15270014.92261155-15269613.40497418
entropy T*S EENTRO = 0.01958296
eigenvalues EBANDS = -1211.58494755
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.39508128 eV
energy without entropy = 454.37549832 energy(sigma->0) = 454.38855363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.7316557E+00 (-0.6780614E+00)
number of electron 167.9999918 magnetization
augmentation part 0.2463612 magnetization
Broyden mixing:
rms(total) = 0.73091E+02 rms(broyden)= 0.73091E+02
rms(prec ) = 0.73136E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
2.5515 1.0572 1.0572 0.9769 0.6957 0.5217 0.5217 0.5792 0.5792 0.4852
0.4239 0.4239 0.0816 0.2598 0.2598 0.0309 0.0666 0.1731 0.2036 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7061.10067936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.05970317
PAW double counting = 15188037.41572183-15187635.92255651
entropy T*S EENTRO = 0.03241590
eigenvalues EBANDS = -1196.70169996
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.12673702 eV
energy without entropy = 455.09432112 energy(sigma->0) = 455.11593172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1162181E+01 (-0.1361772E+00)
number of electron 167.9999926 magnetization
augmentation part 0.4665765 magnetization
Broyden mixing:
rms(total) = 0.72550E+02 rms(broyden)= 0.72550E+02
rms(prec ) = 0.72596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.8409 1.0339 1.0339 1.0390 1.0390 0.8721 0.6714 0.6714 0.4866 0.4866
0.4997 0.4997 0.4483 0.0816 0.2697 0.2697 0.0309 0.0666 0.1733 0.2091
0.2091
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7057.49266666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.07005173
PAW double counting = 15457073.36574421-15456671.87847059
entropy T*S EENTRO = -0.01381909
eigenvalues EBANDS = -1199.10575323
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.28891831 eV
energy without entropy = 456.30273741 energy(sigma->0) = 456.29352468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1299245E+01 (-0.1058372E+01)
number of electron 167.9999928 magnetization
augmentation part -0.2042818 magnetization
Broyden mixing:
rms(total) = 0.82622E+02 rms(broyden)= 0.82622E+02
rms(prec ) = 0.82652E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6435
2.7767 1.5483 1.5483 1.0183 1.0183 0.7240 0.7240 0.8273 0.4771 0.4771
0.5072 0.5072 0.0816 0.3485 0.3485 0.2690 0.2690 0.0309 0.0666 0.1732
0.2086 0.2086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7074.36011056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.25873935
PAW double counting = 15936255.22242999-15935853.70295125
entropy T*S EENTRO = -0.02471643
eigenvalues EBANDS = -1182.14905923
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.58816381 eV
energy without entropy = 457.61288024 energy(sigma->0) = 457.59640262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.4947843E+00 (-0.1110487E+01)
number of electron 167.9999941 magnetization
augmentation part -0.3706696 magnetization
Broyden mixing:
rms(total) = 0.75515E+02 rms(broyden)= 0.75515E+02
rms(prec ) = 0.75563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6326
1.9940 1.9403 1.9403 1.0084 1.0084 0.9555 0.7535 0.7535 0.4817 0.4817
0.4846 0.4846 0.0816 0.3565 0.3565 0.0309 0.0666 0.2651 0.2651 0.1733
0.2445 0.2117 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7095.58309688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.35010549
PAW double counting = 16317068.47180089-16316666.79600821
entropy T*S EENTRO = -0.01223305
eigenvalues EBANDS = -1160.69145206
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 458.08294813 eV
energy without entropy = 458.09518118 energy(sigma->0) = 458.08702582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.3261425E+01 (-0.1098172E+01)
number of electron 167.9999934 magnetization
augmentation part 0.1740124 magnetization
Broyden mixing:
rms(total) = 0.75853E+02 rms(broyden)= 0.75853E+02
rms(prec ) = 0.75893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.3768 2.3768 1.3732 0.9921 0.9921 0.7873 0.7873 0.8434 0.5656 0.5656
0.4848 0.4848 0.0816 0.4376 0.4376 0.0309 0.0666 0.2691 0.2691 0.3089
0.2946 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7084.58291846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.33309638
PAW double counting = 16523215.55653258-16522813.79357115
entropy T*S EENTRO = 0.03417099
eigenvalues EBANDS = -1168.54676868
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.34437361 eV
energy without entropy = 461.31020262 energy(sigma->0) = 461.33298328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.5006202E+00 (-0.1006715E+00)
number of electron 167.9999936 magnetization
augmentation part 0.1393469 magnetization
Broyden mixing:
rms(total) = 0.76685E+02 rms(broyden)= 0.76685E+02
rms(prec ) = 0.76727E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
2.4174 2.4174 1.3833 0.9915 0.9915 0.8750 0.8750 0.7108 0.5111 0.5111
0.5395 0.5395 0.4716 0.4716 0.0816 0.3514 0.3514 0.0309 0.0666 0.2680
0.2680 0.2527 0.1732 0.2112 0.2112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7088.48396449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.86346631
PAW double counting = 16820596.72610692-16820195.02299801
entropy T*S EENTRO = 0.03166049
eigenvalues EBANDS = -1165.61434970
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.84375346 eV
energy without entropy = 460.81209297 energy(sigma->0) = 460.83319996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2125917E+00 (-0.1170520E+00)
number of electron 167.9999936 magnetization
augmentation part 0.3925075 magnetization
Broyden mixing:
rms(total) = 0.76846E+02 rms(broyden)= 0.76846E+02
rms(prec ) = 0.76890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
2.4340 2.4340 1.4460 0.9886 0.9886 0.8670 0.8670 0.6706 0.5643 0.5643
0.4612 0.4612 0.4574 0.4574 0.0816 0.3675 0.3675 0.0309 0.0666 0.2651
0.2651 0.2689 0.2689 0.1732 0.2110 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7082.10316546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.75126727
PAW double counting = 16889023.17477819-16888621.50012197
entropy T*S EENTRO = -0.00010432
eigenvalues EBANDS = -1171.61014051
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.05634514 eV
energy without entropy = 461.05644946 energy(sigma->0) = 461.05637992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5603459E+00 (-0.6042136E-01)
number of electron 167.9999935 magnetization
augmentation part 0.5785149 magnetization
Broyden mixing:
rms(total) = 0.76343E+02 rms(broyden)= 0.76343E+02
rms(prec ) = 0.76388E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.3768 2.3768 1.4999 0.9931 0.9931 0.5850 0.8113 0.8113 0.6569 0.5517
0.5517 0.5789 0.5789 0.4688 0.4688 0.0816 0.3969 0.3969 0.0309 0.0666
0.2671 0.2671 0.2795 0.2795 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7079.34915541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.54819893
PAW double counting = 16857028.15352140-16856626.45606280
entropy T*S EENTRO = 0.01611677
eigenvalues EBANDS = -1173.63975975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.61669108 eV
energy without entropy = 461.60057431 energy(sigma->0) = 461.61131883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3449116E+01 (-0.3089227E+00)
number of electron 167.9999926 magnetization
augmentation part 0.2769236 magnetization
Broyden mixing:
rms(total) = 0.83907E+02 rms(broyden)= 0.83907E+02
rms(prec ) = 0.83933E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
2.4285 1.8705 1.8705 1.2049 1.2049 1.0320 1.0320 0.7936 0.7936 0.7191
0.6266 0.6266 0.5174 0.5174 0.4784 0.4784 0.0816 0.4107 0.4107 0.0309
0.0666 0.2672 0.2672 0.2810 0.2810 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7081.53842566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.89355949
PAW double counting = 16086691.31085839-16086289.44547052
entropy T*S EENTRO = 0.02645775
eigenvalues EBANDS = -1167.52500463
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.06580678 eV
energy without entropy = 465.03934903 energy(sigma->0) = 465.05698753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.9451974E-01 (-0.1429752E+00)
number of electron 167.9999924 magnetization
augmentation part 0.3170939 magnetization
Broyden mixing:
rms(total) = 0.85648E+02 rms(broyden)= 0.85648E+02
rms(prec ) = 0.85673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6439
2.2342 1.9332 1.9332 1.0373 1.0373 1.0277 1.0277 0.7850 0.7850 0.6332
0.6332 0.6832 0.5168 0.5168 0.4807 0.4807 0.0816 0.2286 0.4131 0.4131
0.0309 0.0666 0.2672 0.2672 0.2817 0.2817 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7079.12799143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.38381120
PAW double counting = 15853327.37143097-15852925.43678733
entropy T*S EENTRO = 0.02944772
eigenvalues EBANDS = -1169.40341656
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.16032652 eV
energy without entropy = 465.13087880 energy(sigma->0) = 465.15051062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.3252225E+00 (-0.9285008E+00)
number of electron 167.9999922 magnetization
augmentation part 0.8246348 magnetization
Broyden mixing:
rms(total) = 0.84988E+02 rms(broyden)= 0.84988E+02
rms(prec ) = 0.85013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6983
2.2239 2.2239 2.1980 1.5132 1.5132 1.0076 1.0076 0.8103 0.8103 0.5986
0.5986 0.6741 0.5737 0.5737 0.0816 0.4759 0.4759 0.4772 0.4772 0.4200
0.4200 0.0309 0.0666 0.2673 0.2673 0.2843 0.2843 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7057.46406813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.66815996
PAW double counting = 15497950.79274471-15497548.71734530
entropy T*S EENTRO = -0.00882668
eigenvalues EBANDS = -1189.12894752
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.48554900 eV
energy without entropy = 465.49437568 energy(sigma->0) = 465.48849123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.1163871E+00 (-0.8479684E-01)
number of electron 167.9999922 magnetization
augmentation part 0.8700828 magnetization
Broyden mixing:
rms(total) = 0.84105E+02 rms(broyden)= 0.84105E+02
rms(prec ) = 0.84132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
2.2312 2.2312 2.1998 1.5057 1.5057 1.0066 1.0066 0.8237 0.8237 0.6041
0.6041 0.6847 0.5757 0.5757 0.0816 0.4752 0.4752 0.4761 0.4761 0.4218
0.4218 0.0309 0.0666 0.2673 0.2673 0.2842 0.2842 0.1732 0.2111 0.2111
0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7057.38961523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.72755479
PAW double counting = 15518965.58380401-15518563.51459374
entropy T*S EENTRO = -0.00926037
eigenvalues EBANDS = -1189.13978529
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.60193612 eV
energy without entropy = 465.61119649 energy(sigma->0) = 465.60502291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.2042135E+00 (-0.5100954E-02)
number of electron 167.9999922 magnetization
augmentation part 0.8825427 magnetization
Broyden mixing:
rms(total) = 0.83924E+02 rms(broyden)= 0.83924E+02
rms(prec ) = 0.83950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6626
2.2395 2.2395 2.1837 1.5142 1.5142 1.0071 1.0071 0.8240 0.8240 0.6026
0.6026 0.6834 0.5750 0.5750 0.0816 0.4747 0.4747 0.4744 0.4744 0.4217
0.4217 0.0309 0.0666 0.2673 0.2673 0.2840 0.2840 0.1732 0.2111 0.2111
0.0958 0.0958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7056.83090676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.71241139
PAW double counting = 15547867.60400276-15547465.52493016
entropy T*S EENTRO = -0.01054905
eigenvalues EBANDS = -1189.89613752
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.39772261 eV
energy without entropy = 465.40827166 energy(sigma->0) = 465.40123896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3397489E+00 (-0.1230434E-02)
number of electron 167.9999922 magnetization
augmentation part 0.8940893 magnetization
Broyden mixing:
rms(total) = 0.83872E+02 rms(broyden)= 0.83872E+02
rms(prec ) = 0.83898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.2329 2.2329 2.1928 1.5095 1.5095 1.0071 1.0071 0.8242 0.8242 0.6006
0.6006 0.6825 0.5758 0.5758 0.4749 0.4749 0.4741 0.4741 0.0816 0.4214
0.4214 0.0309 0.0666 0.2673 0.2673 0.2839 0.2839 0.1732 0.2111 0.2111
0.1235 0.1644 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7056.32854270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.68948383
PAW double counting = 15555029.10941206-15554627.02039681
entropy T*S EENTRO = -0.01151370
eigenvalues EBANDS = -1190.72430092
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 465.05797371 eV
energy without entropy = 465.06948741 energy(sigma->0) = 465.06181161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4331078E+01 (-0.1892136E+00)
number of electron 167.9999927 magnetization
augmentation part 0.4968763 magnetization
Broyden mixing:
rms(total) = 0.85631E+02 rms(broyden)= 0.85631E+02
rms(prec ) = 0.85653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6691
2.2455 2.2455 2.1728 1.4804 1.4804 1.0129 1.0129 0.8142 0.8142 0.5970
0.5970 0.6909 0.5936 0.5936 0.5931 0.5931 0.2940 0.0816 0.4729 0.4729
0.4679 0.4679 0.4260 0.4260 0.0309 0.0666 0.2673 0.2673 0.1732 0.2111
0.2111 0.2825 0.2825 0.3115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7066.76097345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.97701791
PAW double counting = 15261939.38858759-15261537.36422236
entropy T*S EENTRO = -0.00581873
eigenvalues EBANDS = -1176.18937155
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 469.38905135 eV
energy without entropy = 469.39487008 energy(sigma->0) = 469.39099093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3560675E+01 (-0.9104001E+00)
number of electron 167.9999939 magnetization
augmentation part -0.1179072 magnetization
Broyden mixing:
rms(total) = 0.86847E+02 rms(broyden)= 0.86847E+02
rms(prec ) = 0.86864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.2664 2.2664 2.1708 1.4735 1.4735 1.0187 1.0187 0.6816 0.6816 0.8151
0.8151 0.6890 0.6038 0.6038 0.5889 0.5889 0.3119 0.0816 0.4730 0.4730
0.4690 0.4690 0.4263 0.4263 0.0309 0.0666 0.2673 0.2673 0.2837 0.2837
0.1732 0.2111 0.2111 0.2763 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7070.58709606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.27854384
PAW double counting = 14972747.39921980-14972345.57424081
entropy T*S EENTRO = -0.03799087
eigenvalues EBANDS = -1168.87254137
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 472.94972647 eV
energy without entropy = 472.98771734 energy(sigma->0) = 472.96239010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.4196962E+00 (-0.3413409E+00)
number of electron 167.9999930 magnetization
augmentation part -0.2283613 magnetization
Broyden mixing:
rms(total) = 0.88734E+02 rms(broyden)= 0.88734E+02
rms(prec ) = 0.88752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6653
2.2930 2.2930 2.1536 1.4516 1.4516 1.0062 1.0062 0.5392 0.7313 0.7313
0.8099 0.8099 0.3619 0.6874 0.5961 0.5961 0.6081 0.6081 0.0816 0.4725
0.4725 0.4663 0.4663 0.4275 0.4275 0.0309 0.0666 0.2673 0.2673 0.1732
0.2111 0.2111 0.2832 0.2832 0.3049 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7079.72437975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.55802268
PAW double counting = 14749083.15440692-14748681.40227874
entropy T*S EENTRO = 0.00247513
eigenvalues EBANDS = -1159.56265552
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 473.36942266 eV
energy without entropy = 473.36694753 energy(sigma->0) = 473.36859761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.2256041E+01 (-0.1802959E+00)
number of electron 167.9999929 magnetization
augmentation part -0.4275756 magnetization
Broyden mixing:
rms(total) = 0.88966E+02 rms(broyden)= 0.88966E+02
rms(prec ) = 0.88984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
3.0403 2.4480 2.1483 2.1483 1.4644 1.4644 1.2053 1.2053 0.9951 0.9951
0.8345 0.8345 0.6592 0.6592 0.3376 0.6862 0.5557 0.5557 0.0816 0.4729
0.4729 0.5150 0.5150 0.4533 0.4533 0.4204 0.4204 0.0309 0.0666 0.2673
0.2673 0.1732 0.2111 0.2111 0.2828 0.2828 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7085.49618386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.12991207
PAW double counting = 14629651.89478893-14629250.31126811
entropy T*S EENTRO = 0.01178320
eigenvalues EBANDS = -1151.94740008
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.62546410 eV
energy without entropy = 475.61368090 energy(sigma->0) = 475.62153637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5999894E+00 (-0.1053859E+01)
number of electron 167.9999945 magnetization
augmentation part -1.4041696 magnetization
Broyden mixing:
rms(total) = 0.87869E+02 rms(broyden)= 0.87868E+02
rms(prec ) = 0.87897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
4.4753 2.7361 1.6173 1.6173 1.5231 1.5231 1.5165 1.5165 0.9958 0.9958
0.8164 0.8164 0.6625 0.6625 0.7451 0.3375 0.5533 0.5533 0.0816 0.5400
0.5400 0.4723 0.4723 0.4529 0.4529 0.4224 0.4224 0.0309 0.0666 0.3944
0.2673 0.2673 0.3453 0.2828 0.2828 0.1732 0.2111 0.2111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7112.66781856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.48638952
PAW double counting = 14604182.49097498-14603781.25163155
entropy T*S EENTRO = 0.01657782
eigenvalues EBANDS = -1126.39284950
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 475.02547465 eV
energy without entropy = 475.00889683 energy(sigma->0) = 475.01994871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1411166E+01 (-0.2860608E+00)
number of electron 167.9999936 magnetization
augmentation part -1.0503631 magnetization
Broyden mixing:
rms(total) = 0.88269E+02 rms(broyden)= 0.88269E+02
rms(prec ) = 0.88294E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7889
4.4761 2.8761 1.6206 1.6206 1.7097 1.7097 1.3894 1.3894 0.9963 0.9963
0.8328 0.8328 0.6602 0.6602 0.7553 0.3375 0.5529 0.5529 0.6137 0.6137
0.0816 0.4711 0.4711 0.4589 0.4589 0.0309 0.0666 0.4278 0.4278 0.2673
0.2673 0.3508 0.3508 0.1732 0.2111 0.2111 0.2829 0.2829 0.2779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7110.57628259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.55175516
PAW double counting = 14723965.81906743-14723564.60275668
entropy T*S EENTRO = -0.03621526
eigenvalues EBANDS = -1127.06275950
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 476.43664051 eV
energy without entropy = 476.47285577 energy(sigma->0) = 476.44871226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1418911E+01 (-0.8087159E-01)
number of electron 167.9999933 magnetization
augmentation part -0.9383478 magnetization
Broyden mixing:
rms(total) = 0.82906E+02 rms(broyden)= 0.82906E+02
rms(prec ) = 0.82930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8402
5.4328 3.0353 2.0920 2.0920 1.6954 1.6954 1.2593 1.2593 1.2504 0.9958
0.9958 0.7341 0.7341 0.6681 0.6681 0.3375 0.6927 0.6927 0.5569 0.5569
0.0816 0.4724 0.4724 0.0309 0.4565 0.4565 0.4222 0.4222 0.4210 0.4210
0.0666 0.4157 0.2673 0.2673 0.1732 0.2111 0.2111 0.2828 0.2828 0.3275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7112.54021059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.88790022
PAW double counting = 14873890.13155951-14873489.05916263
entropy T*S EENTRO = -0.03591546
eigenvalues EBANDS = -1123.87245140
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 477.85555159 eV
energy without entropy = 477.89146706 energy(sigma->0) = 477.86752341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1238383E+01 (-0.2821615E+00)
number of electron 167.9999931 magnetization
augmentation part -1.0505021 magnetization
Broyden mixing:
rms(total) = 0.89367E+02 rms(broyden)= 0.89367E+02
rms(prec ) = 0.89393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8546
5.1747 3.0041 2.6913 2.6913 1.5643 1.5643 1.3943 1.3943 0.9964 0.9964
0.9150 0.9150 0.8071 0.8071 0.6638 0.6638 0.3375 0.7236 0.5531 0.5531
0.0816 0.4725 0.4725 0.0309 0.4506 0.4506 0.4835 0.4835 0.0666 0.4254
0.4254 0.4321 0.2673 0.2673 0.1732 0.2111 0.2111 0.2828 0.2828 0.3281
0.3281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7125.53619230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.61792234
PAW double counting = 14867705.91008432-14867304.99319775
entropy T*S EENTRO = -0.04587592
eigenvalues EBANDS = -1110.20263794
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.09393470 eV
energy without entropy = 479.13981062 energy(sigma->0) = 479.10922667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5076630E+01 (-0.2666588E+00)
number of electron 167.9999927 magnetization
augmentation part -0.9586197 magnetization
Broyden mixing:
rms(total) = 0.90130E+02 rms(broyden)= 0.90130E+02
rms(prec ) = 0.90149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8529
5.0892 3.3173 2.7689 2.7689 1.5382 1.5382 1.4208 1.4208 0.9965 0.9965
0.8322 0.8322 0.8500 0.8500 0.6616 0.6616 0.3375 0.7520 0.5507 0.5507
0.0816 0.5363 0.5363 0.4723 0.4723 0.4551 0.4551 0.0309 0.0666 0.4219
0.4219 0.3915 0.3604 0.3604 0.2673 0.2673 0.1732 0.2111 0.2111 0.2828
0.2828 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7131.37280351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.43449612
PAW double counting = 14896730.25852636-14896329.61733336
entropy T*S EENTRO = -0.02920607
eigenvalues EBANDS = -1099.84694715
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.17056433 eV
energy without entropy = 484.19977041 energy(sigma->0) = 484.18029969
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.4166874E+00 (-0.8806410E-01)
number of electron 167.9999930 magnetization
augmentation part -1.1563177 magnetization
Broyden mixing:
rms(total) = 0.90731E+02 rms(broyden)= 0.90731E+02
rms(prec ) = 0.90751E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
5.0220 3.3986 2.9826 2.9826 1.5168 1.5168 1.4435 1.4435 0.9967 0.9967
0.8385 0.8385 0.8940 0.8940 0.6602 0.6602 0.3375 0.6757 0.5483 0.5483
0.0816 0.4717 0.4717 0.4857 0.4857 0.4672 0.4672 0.0309 0.0666 0.4259
0.4259 0.4220 0.4220 0.2673 0.2673 0.3686 0.1732 0.2111 0.2111 0.2828
0.2828 0.3213 0.3019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7138.11701266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.88065908
PAW double counting = 14909568.99406819-14909168.43902234
entropy T*S EENTRO = -0.04061768
eigenvalues EBANDS = -1093.03465478
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 484.58725176 eV
energy without entropy = 484.62786943 energy(sigma->0) = 484.60079098
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1039982E+01 (-0.4235074E-01)
number of electron 167.9999927 magnetization
augmentation part -1.0982994 magnetization
Broyden mixing:
rms(total) = 0.91504E+02 rms(broyden)= 0.91504E+02
rms(prec ) = 0.91522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
5.0102 3.4134 3.0035 3.0035 1.5123 1.5123 1.4452 1.4452 0.9968 0.9968
0.8357 0.8357 0.8937 0.8937 0.6595 0.6595 0.3375 0.6755 0.5460 0.5460
0.0816 0.4723 0.4723 0.4813 0.4813 0.4580 0.4580 0.4256 0.4256 0.4224
0.4224 0.0309 0.0666 0.3742 0.2673 0.2673 0.3261 0.2828 0.2828 0.1732
0.2111 0.2111 0.2438 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7140.34491488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.20542683
PAW double counting = 14925756.45286109-14925355.95800230
entropy T*S EENTRO = -0.03873551
eigenvalues EBANDS = -1090.03323387
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.62723331 eV
energy without entropy = 485.66596883 energy(sigma->0) = 485.64014515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.5353431E-01 (-0.5505554E-02)
number of electron 167.9999927 magnetization
augmentation part -1.1213944 magnetization
Broyden mixing:
rms(total) = 0.91787E+02 rms(broyden)= 0.91787E+02
rms(prec ) = 0.91806E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.5949 2.3445 1.8151 1.8151 1.7946 1.3185 1.3185 1.2526 1.2526 1.0814
1.0814 0.7485 0.7485 0.7132 0.7132 0.4345 0.4345 0.0937 0.4771 0.4771
0.0031 0.5179 0.5179 0.0510 0.5720 0.5117 0.5117 0.4448 0.4448 0.4357
0.4357 0.1530 0.2169 0.2169 0.2902 0.2902 0.3422 0.2768 0.2768 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7140.87325022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.25882713
PAW double counting = 14924896.25685166-14924495.76942350
entropy T*S EENTRO = -0.03963473
eigenvalues EBANDS = -1089.49643467
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 485.68076763 eV
energy without entropy = 485.72040236 energy(sigma->0) = 485.69397920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5996470E+02 (-0.2910484E+02)
number of electron 167.9999948 magnetization
augmentation part -3.6799110 magnetization
Broyden mixing:
rms(total) = 0.11541E+03 rms(broyden)= 0.11541E+03
rms(prec ) = 0.11545E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.6474 2.2795 1.8089 1.8089 1.7513 1.7513 1.3298 1.3298 1.0764 1.0764
0.9002 0.7348 0.7348 0.7418 0.7418 0.4720 0.4720 0.4330 0.4330 0.0539
0.5212 0.5212 0.5868 0.5080 0.5080 0.0537 0.0537 0.0386 0.4546 0.4546
0.4406 0.4406 0.3428 0.2925 0.2925 0.2187 0.2187 0.1539 0.2686 0.2686
0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7339.29729307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.21140604
PAW double counting = 14747819.13541499-14747423.00195406
entropy T*S EENTRO = 0.00335932
eigenvalues EBANDS = -968.67870157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.71606360 eV
energy without entropy = 425.71270428 energy(sigma->0) = 425.71494383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1308688E+01 (-0.3677918E+01)
number of electron 167.9999946 magnetization
augmentation part -3.7560968 magnetization
Broyden mixing:
rms(total) = 0.12347E+03 rms(broyden)= 0.12347E+03
rms(prec ) = 0.12351E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.5626 2.2844 1.8118 1.8118 1.7332 1.7332 1.3114 1.3114 1.0871 1.0871
0.9043 0.7709 0.7709 0.7246 0.7246 0.4767 0.4767 0.4442 0.4442 0.0871
0.0871 0.5979 0.5266 0.5266 0.4911 0.4911 0.4476 0.4476 0.0708 0.0708
0.4417 0.4115 0.3200 0.3200 0.1123 0.2177 0.2177 0.1465 0.1673 0.2545
0.3435 0.3120
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7332.04848293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.75684580
PAW double counting = 14694539.36170281-14694143.27643105
entropy T*S EENTRO = -0.02795583
eigenvalues EBANDS = -974.08475939
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.02475136 eV
energy without entropy = 427.05270718 energy(sigma->0) = 427.03406996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1047576E+02 (-0.6148948E+03)
number of electron 167.9999940 magnetization
augmentation part -3.7648741 magnetization
Broyden mixing:
rms(total) = 0.12339E+03 rms(broyden)= 0.12339E+03
rms(prec ) = 0.12343E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6919
2.5828 2.2781 1.8125 1.8125 1.7379 1.7379 1.3133 1.3133 1.0848 1.0848
0.8986 0.7664 0.7664 0.7247 0.7247 0.4824 0.4824 0.1243 0.1243 0.4438
0.4438 0.0512 0.5980 0.5267 0.5267 0.4893 0.4893 0.0616 0.0616 0.4478
0.4478 0.4420 0.3215 0.3215 0.2185 0.2185 0.1474 0.1642 0.1642 0.4039
0.2546 0.3435 0.3136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7331.50167655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.72989374
PAW double counting = 14663823.93329976-14663427.54309009
entropy T*S EENTRO = -0.03744957
eigenvalues EBANDS = -964.42430258
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 437.50050665 eV
energy without entropy = 437.53795622 energy(sigma->0) = 437.51298984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9228204E+01 (-0.5538182E+01)
number of electron 167.9999945 magnetization
augmentation part -3.7536314 magnetization
Broyden mixing:
rms(total) = 0.12338E+03 rms(broyden)= 0.12338E+03
rms(prec ) = 0.12342E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6904
2.6175 2.2753 1.8706 1.8706 1.6897 1.6897 1.3209 1.3209 1.0765 1.0765
0.9639 0.7557 0.7557 0.7436 0.7436 0.4944 0.4944 0.2511 0.2511 0.1406
0.4316 0.4316 0.0237 0.6073 0.4968 0.4968 0.5241 0.5241 0.0545 0.0545
0.4422 0.4422 0.4604 0.3100 0.3100 0.3797 0.3797 0.3444 0.2019 0.2019
0.1634 0.1907 0.2518 0.2518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7330.64500885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.74266537
PAW double counting = 14687928.73600997-14687532.52900438
entropy T*S EENTRO = -0.02896362
eigenvalues EBANDS = -974.34722818
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.27230225 eV
energy without entropy = 428.30126586 energy(sigma->0) = 428.28195679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1471435E+01 (-0.5100558E+00)
number of electron 167.9999946 magnetization
augmentation part -3.7379306 magnetization
Broyden mixing:
rms(total) = 0.12382E+03 rms(broyden)= 0.12382E+03
rms(prec ) = 0.12385E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6962
2.4409 2.1828 2.1828 1.6130 1.6130 1.2035 1.2035 1.4438 1.4438 0.9956
0.9956 0.3740 0.3740 0.1478 0.6296 0.6296 0.6439 0.6439 0.0324 0.0324
0.5719 0.5719 0.0468 0.2287 0.2287 0.3930 0.3930 0.1444 0.2811 0.2811
0.4853 0.4853 0.4597 0.4597 0.2319 0.2319 0.3050 0.4189 0.4027 0.4027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7331.46781467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.87860053
PAW double counting = 14697273.37548156-14696877.19163513
entropy T*S EENTRO = -0.02886340
eigenvalues EBANDS = -975.10873329
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.80086755 eV
energy without entropy = 426.82973095 energy(sigma->0) = 426.81048868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2446193E+02 (-0.3448231E+02)
number of electron 167.9999914 magnetization
augmentation part -1.7519138 magnetization
Broyden mixing:
rms(total) = 0.15970E+03 rms(broyden)= 0.15970E+03
rms(prec ) = 0.15973E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7036
2.4358 2.1999 2.1999 1.8812 1.8812 1.3870 1.3870 1.1932 1.1932 1.0557
1.0557 0.7295 0.7295 0.3630 0.3630 0.1473 0.6307 0.6307 0.0332 0.0332
0.5082 0.5082 0.0346 0.2343 0.2343 0.3691 0.3691 0.3186 0.3186 0.1582
0.2000 0.2000 0.5232 0.4645 0.4645 0.4402 0.4402 0.3107 0.4286 0.3957
0.3957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7315.15911359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.18694963
PAW double counting = 19967839.64648328-19967444.88529471
entropy T*S EENTRO = 0.00733671
eigenvalues EBANDS = -1018.80125583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.33893743 eV
energy without entropy = 402.33160072 energy(sigma->0) = 402.33649186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.4150175E+04 (-0.3873017E+04)
number of electron 167.9999932 magnetization
augmentation part -2.9449583 magnetization
Broyden mixing:
rms(total) = 0.17658E+03 rms(broyden)= 0.17657E+03
rms(prec ) = 0.17662E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6868
2.4353 2.1991 2.1991 1.8817 1.8817 1.3872 1.3872 1.1934 1.1934 1.0557
1.0557 0.7295 0.7295 0.3630 0.3630 0.1474 0.6312 0.6312 0.5082 0.5082
0.0333 0.0333 0.2343 0.2343 0.0015 0.0342 0.3693 0.3693 0.3184 0.3184
0.1583 0.2001 0.2001 0.5216 0.4646 0.4646 0.4402 0.4402 0.3108 0.4286
0.3956 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7246.25020244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.53995407
PAW double counting = 21281446.41920669-21281049.89878359
entropy T*S EENTRO = 0.00698729
eigenvalues EBANDS = -5235.99661703
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3747.83562306 eV
energy without entropy = -3747.84261036 energy(sigma->0) = -3747.83795216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.4156271E+04 (-0.7137592E+03)
number of electron 167.9999902 magnetization
augmentation part -0.6995118 magnetization
Broyden mixing:
rms(total) = 0.16908E+03 rms(broyden)= 0.16907E+03
rms(prec ) = 0.16910E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6818
2.4199 2.2826 1.9928 1.9928 1.6817 1.1648 1.1648 1.2436 1.2436 1.0749
1.0749 0.8055 0.8055 0.3594 0.3594 0.7290 0.7290 0.1471 0.5033 0.5033
0.5543 0.5543 0.3877 0.3877 0.2332 0.2332 0.0332 0.0332 0.0020 0.0280
0.4577 0.4577 0.4531 0.4531 0.3365 0.3365 0.1527 0.2060 0.2060 0.3093
0.4317 0.3956 0.3956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7248.55897183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.21407003
PAW double counting = 21277527.38550804-21277130.84035015
entropy T*S EENTRO = 0.00362733
eigenvalues EBANDS = -1083.11249974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.43521564 eV
energy without entropy = 408.43158830 energy(sigma->0) = 408.43400652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.5929209E+01 (-0.1094841E+02)
number of electron 167.9999904 magnetization
augmentation part -0.6455376 magnetization
Broyden mixing:
rms(total) = 0.16099E+03 rms(broyden)= 0.16099E+03
rms(prec ) = 0.16101E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6863
2.4307 2.3016 2.1402 2.1402 1.5458 1.1225 1.1225 1.2938 1.2938 1.1062
1.1062 0.8101 0.8101 0.3551 0.3551 0.6363 0.6363 0.1457 0.6425 0.6425
0.0316 0.0316 0.0234 0.0020 0.2323 0.2323 0.5487 0.5487 0.3988 0.3988
0.5234 0.5234 0.1492 0.3082 0.3082 0.2192 0.2192 0.4606 0.4606 0.4524
0.3096 0.3941 0.3941 0.3907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7243.98347291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.50358587
PAW double counting = 20121082.51094880-20120684.36869194
entropy T*S EENTRO = -0.00857350
eigenvalues EBANDS = -1087.49162138
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.50600688 eV
energy without entropy = 402.51458038 energy(sigma->0) = 402.50886472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1468
total energy-change (2. order) :-0.1278117E+04 (-0.1233553E+04)
number of electron 167.9999988 magnetization
augmentation part -0.9334816 magnetization
Broyden mixing:
rms(total) = 0.17019E+03 rms(broyden)= 0.17018E+03
rms(prec ) = 0.17022E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6637
2.3455 2.2509 2.0910 2.0910 1.4111 1.4111 1.2518 1.2518 0.9553 0.9553
0.6875 0.6875 0.3581 0.3581 0.6094 0.6094 0.1475 0.5606 0.5606 0.6012
0.3715 0.3715 0.0294 0.0294 0.0020 0.0354 0.0354 0.4832 0.4832 0.2928
0.2928 0.1672 0.1672 0.2070 0.4652 0.4244 0.4244 0.2963 0.3997 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7221.59577070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.02302660
PAW double counting = 20504239.31821790-20503840.94779528
entropy T*S EENTRO = -0.02147979
eigenvalues EBANDS = -2387.73114478
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -875.61111409 eV
energy without entropy = -875.58963431 energy(sigma->0) = -875.60395416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.1277124E+04 (-0.7735638E+03)
number of electron 167.9999898 magnetization
augmentation part -0.9533385 magnetization
Broyden mixing:
rms(total) = 0.16061E+03 rms(broyden)= 0.16061E+03
rms(prec ) = 0.16064E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6607
2.3336 2.2486 2.0178 2.0178 1.5861 1.2107 1.2107 1.0685 1.0685 0.8943
0.8943 0.3629 0.3629 0.8004 0.8004 0.5981 0.5981 0.1478 0.5660 0.5660
0.3582 0.3582 0.0288 0.0288 0.0020 0.0270 0.0562 0.2943 0.2943 0.1571
0.1571 0.4929 0.4929 0.4706 0.4706 0.3922 0.3922 0.2008 0.2884 0.3953
0.3760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7268.13016710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.00192049
PAW double counting = 20235860.75509067-20235463.09632460
entropy T*S EENTRO = 0.00919700
eigenvalues EBANDS = -1069.37075380
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.51279460 eV
energy without entropy = 401.50359761 energy(sigma->0) = 401.50972894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.4541500E+01 (-0.6892123E+01)
number of electron 167.9999887 magnetization
augmentation part -1.1764035 magnetization
Broyden mixing:
rms(total) = 0.15857E+03 rms(broyden)= 0.15857E+03
rms(prec ) = 0.15860E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6796
2.2985 2.2401 1.9611 1.9611 1.8038 1.8038 1.4578 1.0852 1.0852 0.9602
0.9602 0.3836 0.3836 0.7324 0.7324 0.1488 0.5787 0.5787 0.5068 0.5068
0.3373 0.3373 0.0316 0.0316 0.5757 0.5757 0.5018 0.5018 0.0020 0.0302
0.0606 0.2861 0.2861 0.1548 0.1548 0.2010 0.4475 0.4475 0.3144 0.3144
0.3909 0.3909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7265.44195961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.70289745
PAW double counting = 19423189.51784359-19422792.12572472
entropy T*S EENTRO = 0.00362825
eigenvalues EBANDS = -1062.94622217
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.05429475 eV
energy without entropy = 406.05066650 energy(sigma->0) = 406.05308533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.9716175E+01 (-0.3084125E+01)
number of electron 167.9999911 magnetization
augmentation part -1.6940926 magnetization
Broyden mixing:
rms(total) = 0.16240E+03 rms(broyden)= 0.16240E+03
rms(prec ) = 0.16243E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6895
2.3764 2.2819 2.1737 1.9497 1.9497 1.7455 1.4220 1.1261 1.1261 0.9191
0.9191 0.4125 0.4125 0.7132 0.7132 0.1481 0.5566 0.5566 0.5939 0.5939
0.6119 0.6119 0.0454 0.3452 0.3452 0.0056 0.0207 0.0020 0.0452 0.5294
0.5294 0.2907 0.2907 0.1668 0.1668 0.1879 0.4465 0.4465 0.4069 0.4069
0.3005 0.3950 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7276.69077330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.62834326
PAW double counting = 19897842.96911481-19897446.36628116
entropy T*S EENTRO = -0.03360610
eigenvalues EBANDS = -1061.51250975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.33811971 eV
energy without entropy = 396.37172581 energy(sigma->0) = 396.34932174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.9514364E+00 (-0.5300605E+00)
number of electron 167.9999900 magnetization
augmentation part -1.6495326 magnetization
Broyden mixing:
rms(total) = 0.16394E+03 rms(broyden)= 0.16394E+03
rms(prec ) = 0.16396E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6768
2.3599 2.2568 2.1415 1.9358 1.9358 1.7448 1.4226 1.1286 1.1286 0.8697
0.8697 0.7542 0.7542 0.3983 0.3983 0.5881 0.5881 0.1480 0.6487 0.6487
0.3524 0.3524 0.5622 0.5622 0.5369 0.5369 0.0306 0.0228 0.0020 0.0268
0.0949 0.0949 0.2903 0.2903 0.1844 0.1844 0.1673 0.4238 0.4238 0.4301
0.4301 0.3010 0.3955 0.3615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7275.53993229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.58010354
PAW double counting = 19905123.32845368-19904726.62368795
entropy T*S EENTRO = -0.03770398
eigenvalues EBANDS = -1061.76150885
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.28955609 eV
energy without entropy = 397.32726007 energy(sigma->0) = 397.30212409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8017430E+00 (-0.1396934E+00)
number of electron 167.9999896 magnetization
augmentation part -1.6637017 magnetization
Broyden mixing:
rms(total) = 0.16361E+03 rms(broyden)= 0.16361E+03
rms(prec ) = 0.16364E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.3387 2.3387 1.8654 1.8654 1.9407 1.3025 1.2022 1.2022 0.8676 0.8676
0.4343 0.4343 0.7680 0.7680 0.5265 0.5265 0.6539 0.6539 0.4223 0.4223
0.1413 0.5327 0.5327 0.5069 0.5069 0.4171 0.4171 0.2662 0.2662 0.3688
0.2034 0.2034 0.2195 0.2195 0.0546 0.1198 0.0393 0.0393 0.0010 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7276.78573497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.97981308
PAW double counting = 19975194.61029437-19974797.93821497
entropy T*S EENTRO = -0.02349556
eigenvalues EBANDS = -1061.69868082
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 396.48781307 eV
energy without entropy = 396.51130863 energy(sigma->0) = 396.49564492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1055133E+02 (-0.2477901E+01)
number of electron 167.9999897 magnetization
augmentation part -1.3973537 magnetization
Broyden mixing:
rms(total) = 0.16531E+03 rms(broyden)= 0.16531E+03
rms(prec ) = 0.16534E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
2.3586 2.3586 1.9505 1.8656 1.8656 1.6015 1.2827 1.2827 1.3284 0.7867
0.7867 0.7958 0.7958 0.4080 0.4080 0.6557 0.6557 0.5214 0.5214 0.5340
0.5340 0.4037 0.4037 0.1463 0.4860 0.4860 0.4193 0.4193 0.3883 0.2560
0.2560 0.0746 0.2085 0.2085 0.2391 0.2020 0.1180 0.0373 0.0167 0.0167
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7252.81397372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.38949042
PAW double counting = 20814565.92839086-20814168.13799447
entropy T*S EENTRO = 0.03173912
eigenvalues EBANDS = -1074.70233912
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.03914504 eV
energy without entropy = 407.00740592 energy(sigma->0) = 407.02856533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.5131241E+01 (-0.2617503E+01)
number of electron 167.9999914 magnetization
augmentation part -0.9903465 magnetization
Broyden mixing:
rms(total) = 0.16324E+03 rms(broyden)= 0.16324E+03
rms(prec ) = 0.16327E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6902
2.4767 2.2854 2.2854 1.8647 1.7349 1.7349 1.2685 1.2685 1.2675 0.8529
0.8529 0.7841 0.7841 0.4052 0.4052 0.4986 0.4986 0.1478 0.6209 0.6209
0.5388 0.5388 0.0802 0.3860 0.3860 0.5505 0.5177 0.5177 0.0232 0.0232
0.0020 0.0357 0.2535 0.2535 0.1175 0.2183 0.2183 0.1716 0.2532 0.4250
0.4250 0.3941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7240.87370214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.27230222
PAW double counting = 20800723.66300866-20800323.94502104
entropy T*S EENTRO = -0.03633370
eigenvalues EBANDS = -1081.25369953
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.17038641 eV
energy without entropy = 412.20672012 energy(sigma->0) = 412.18249765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.5428966E+01 (-0.8848176E+00)
number of electron 167.9999905 magnetization
augmentation part -0.8667297 magnetization
Broyden mixing:
rms(total) = 0.15772E+03 rms(broyden)= 0.15772E+03
rms(prec ) = 0.15775E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.5531 2.3345 2.3345 1.9662 1.9662 1.8043 1.4171 1.2735 1.2735 0.9031
0.9031 0.3773 0.3773 0.4827 0.4827 0.7212 0.7212 0.6500 0.6500 0.1580
0.6256 0.6256 0.3972 0.3972 0.5196 0.5196 0.1023 0.5142 0.5142 0.4153
0.4004 0.4004 0.2746 0.2746 0.2073 0.2073 0.2616 0.1767 0.1154 0.0243
0.0243 0.0374 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7228.76297799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.43163757
PAW double counting = 20771239.18662306-20770838.65514150
entropy T*S EENTRO = -0.05449033
eigenvalues EBANDS = -1098.74806219
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 406.74142056 eV
energy without entropy = 406.79591090 energy(sigma->0) = 406.75958401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.7827601E+01 (-0.5001433E+00)
number of electron 167.9999908 magnetization
augmentation part -0.8396830 magnetization
Broyden mixing:
rms(total) = 0.15364E+03 rms(broyden)= 0.15364E+03
rms(prec ) = 0.15367E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
2.5161 2.3085 2.3085 2.1224 2.1224 1.8067 1.3961 1.2834 1.2834 0.8934
0.8934 0.9261 0.5682 0.5682 0.3220 0.3220 0.6937 0.6937 0.6587 0.6587
0.1485 0.6561 0.6561 0.4050 0.4050 0.5230 0.5230 0.0517 0.2883 0.2883
0.0023 0.0023 0.0363 0.0522 0.1906 0.1906 0.1315 0.1986 0.2603 0.4619
0.4619 0.3650 0.4425 0.4425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7234.69760808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.07493622
PAW double counting = 20732038.80854166-20731637.40970327
entropy T*S EENTRO = -0.05164043
eigenvalues EBANDS = -1101.15453833
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 398.91381971 eV
energy without entropy = 398.96546014 energy(sigma->0) = 398.93103319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3108624E+01 (-0.2322733E+00)
number of electron 167.9999911 magnetization
augmentation part -0.8007091 magnetization
Broyden mixing:
rms(total) = 0.15057E+03 rms(broyden)= 0.15057E+03
rms(prec ) = 0.15061E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6907
2.3251 2.3251 2.1887 1.8987 1.8315 1.4746 1.4746 1.0534 1.0534 0.9442
0.5270 0.5270 0.7027 0.7027 0.7745 0.7745 0.2548 0.2548 0.1338 0.3544
0.3544 0.5981 0.5981 0.5249 0.5249 0.3701 0.3701 0.4166 0.4166 0.4212
0.4212 0.2797 0.2797 0.1118 0.1118 0.0131 0.0131 0.0020 0.0285 0.1982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7236.15274244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.93393820
PAW double counting = 20539952.41822487-20539550.62409705
entropy T*S EENTRO = -0.04848873
eigenvalues EBANDS = -1103.06547066
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.80519614 eV
energy without entropy = 395.85368487 energy(sigma->0) = 395.82135905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2263931E+01 (-0.4987948E+00)
number of electron 167.9999910 magnetization
augmentation part -0.8453315 magnetization
Broyden mixing:
rms(total) = 0.15104E+03 rms(broyden)= 0.15104E+03
rms(prec ) = 0.15108E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6931
2.3158 2.3158 2.1779 1.8655 1.6550 1.6550 1.5868 0.9819 0.9819 1.0362
1.0362 0.4173 0.4173 0.8479 0.7073 0.7073 0.1369 0.2439 0.2439 0.5960
0.5960 0.6298 0.6298 0.3507 0.3507 0.4798 0.4798 0.0362 0.0362 0.0020
0.0155 0.0915 0.0915 0.3899 0.3899 0.1776 0.2746 0.2746 0.3967 0.3967
0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7232.14536174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.93434705
PAW double counting = 20625283.27684999-20624881.74783421
entropy T*S EENTRO = -0.03735507
eigenvalues EBANDS = -1109.08321247
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.54126550 eV
energy without entropy = 393.57862057 energy(sigma->0) = 393.55371719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6614931E+01 (-0.1097285E+01)
number of electron 167.9999911 magnetization
augmentation part -1.0558786 magnetization
Broyden mixing:
rms(total) = 0.15319E+03 rms(broyden)= 0.15319E+03
rms(prec ) = 0.15323E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.3094 2.3094 2.1637 1.9488 1.8028 1.6156 1.4047 1.2686 1.2686 0.6013
0.6013 0.9095 0.9095 0.7692 0.7692 0.8375 0.6332 0.6332 0.6357 0.6357
0.1393 0.2531 0.2531 0.5541 0.4842 0.4842 0.3570 0.3570 0.3137 0.3137
0.0205 0.0205 0.0020 0.0277 0.0985 0.0985 0.1582 0.3309 0.3309 0.4167
0.4167 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7222.02227660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.39445223
PAW double counting = 20744391.61763280-20743990.46205970
entropy T*S EENTRO = -0.02560607
eigenvalues EBANDS = -1112.68977849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.15619611 eV
energy without entropy = 400.18180218 energy(sigma->0) = 400.16473147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1693460E+02 (-0.2891091E+01)
number of electron 167.9999932 magnetization
augmentation part -0.9285798 magnetization
Broyden mixing:
rms(total) = 0.16394E+03 rms(broyden)= 0.16394E+03
rms(prec ) = 0.16397E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
2.3090 2.3090 2.1582 1.9988 1.8496 1.5251 1.4169 1.3173 1.3173 0.6820
0.6820 0.7852 0.7852 0.8615 0.8615 0.7947 0.6502 0.6502 0.6014 0.6014
0.1353 0.2718 0.2718 0.5574 0.5574 0.3520 0.3520 0.4599 0.4599 0.2648
0.2648 0.0203 0.0203 0.0020 0.0318 0.1054 0.1054 0.4313 0.4313 0.1715
0.3295 0.3295 0.2809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7186.45497552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.18954697
PAW double counting = 20519911.90873421-20519511.69463275
entropy T*S EENTRO = -0.06241236
eigenvalues EBANDS = -1129.13929894
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.09079356 eV
energy without entropy = 417.15320592 energy(sigma->0) = 417.11159768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2567983E+05 (-0.2445361E+05)
number of electron 168.0003548 magnetization
augmentation part -2.3249916 magnetization
Broyden mixing:
rms(total) = 0.16811E+03 rms(broyden)= 0.16809E+03
rms(prec ) = 0.16813E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
2.3112 2.3112 2.0522 2.0522 1.9050 1.5822 1.3844 1.2901 1.2901 0.6430
0.6430 0.8313 0.8313 0.8582 0.8582 0.7607 0.6824 0.6824 0.5980 0.5980
0.1357 0.2720 0.2720 0.5499 0.5499 0.3555 0.3555 0.4545 0.4545 0.4255
0.4255 0.3757 0.3757 0.2410 0.2410 0.0269 0.0269 0.1064 0.1064 0.0020
0.0183 0.0377 0.1758 0.2549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7175.02331131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.00234970
PAW double counting = 20305040.01327469-20304640.23015429
entropy T*S EENTRO = 0.01369781
eigenvalues EBANDS = -26819.86245374
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25262.74276519 eV
energy without entropy = -25262.75646300 energy(sigma->0) = -25262.74733112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2571555E+05 (-0.1032737E+04)
number of electron 168.0000059 magnetization
augmentation part -1.0297793 magnetization
Broyden mixing:
rms(total) = 0.16151E+03 rms(broyden)= 0.16149E+03
rms(prec ) = 0.16152E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6781
2.3604 2.1886 1.8614 1.8614 1.6682 1.6682 1.4464 1.2549 1.2549 0.9486
0.9486 0.8902 0.7443 0.7443 0.4272 0.4272 0.6229 0.5161 0.5161 0.5341
0.5150 0.5150 0.1385 0.2279 0.2279 0.2819 0.2819 0.3666 0.3666 0.0387
0.0098 0.0020 0.0695 0.0695 0.0270 0.1093 0.1498 0.2516 0.2966 0.2966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7171.69536105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.32794970
PAW double counting = 20103951.88394133-20103552.35998045
entropy T*S EENTRO = 0.07108145
eigenvalues EBANDS = -1113.76409174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.80737119 eV
energy without entropy = 452.73628974 energy(sigma->0) = 452.78367737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3196266E+02 (-0.2882105E+02)
number of electron 168.0000494 magnetization
augmentation part -0.4724350 magnetization
Broyden mixing:
rms(total) = 0.15846E+03 rms(broyden)= 0.15846E+03
rms(prec ) = 0.15850E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
2.3885 2.1309 1.8938 1.8938 1.4014 1.4014 1.5651 1.5651 1.4116 0.9991
0.8868 0.8868 0.7650 0.7650 0.4279 0.4279 0.7188 0.5296 0.5296 0.4606
0.4606 0.5288 0.5288 0.5258 0.2221 0.2221 0.1358 0.4116 0.4116 0.2951
0.2951 0.2869 0.2243 0.2243 0.1197 0.0228 0.0228 0.0708 0.0708 0.0020
0.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7163.76383854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.78138098
PAW double counting = 20297025.62109335-20296624.67945080
entropy T*S EENTRO = -0.00684522
eigenvalues EBANDS = -1147.45146090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.84471081 eV
energy without entropy = 420.85155603 energy(sigma->0) = 420.84699255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5852664E+01 (-0.5039353E+01)
number of electron 168.0000018 magnetization
augmentation part -0.3333386 magnetization
Broyden mixing:
rms(total) = 0.15211E+03 rms(broyden)= 0.15211E+03
rms(prec ) = 0.15214E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
2.3878 2.2296 2.2296 2.0472 1.8908 1.7248 1.4557 1.4557 1.1284 0.8476
0.8476 0.8458 0.8458 0.4378 0.4378 0.8804 0.1345 0.2127 0.2127 0.6589
0.6589 0.5865 0.5865 0.5947 0.5452 0.5452 0.4324 0.4324 0.2870 0.2870
0.3910 0.3910 0.0238 0.0238 0.0020 0.0246 0.0708 0.0708 0.1163 0.2307
0.2307 0.2806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7149.10888540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.94473066
PAW double counting = 20190428.45946488-20190027.58740890
entropy T*S EENTRO = -0.01408279
eigenvalues EBANDS = -1167.04560388
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.99204652 eV
energy without entropy = 415.00612931 energy(sigma->0) = 414.99674079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1536341E+01 (-0.1564104E+01)
number of electron 167.9999682 magnetization
augmentation part -0.2066428 magnetization
Broyden mixing:
rms(total) = 0.16786E+03 rms(broyden)= 0.16786E+03
rms(prec ) = 0.16789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
2.3729 2.2267 2.2267 1.9982 1.9169 1.9169 1.4481 1.4481 1.0681 1.0681
1.1495 0.8164 0.8164 0.4197 0.4197 0.8264 0.2410 0.2410 0.1397 0.6604
0.6604 0.6454 0.5855 0.5855 0.5522 0.5522 0.4645 0.4645 0.2837 0.2837
0.3982 0.3328 0.3328 0.0242 0.0242 0.0020 0.0694 0.0694 0.0251 0.1054
0.2134 0.2134 0.2662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7141.22628626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.49819015
PAW double counting = 20280648.69322447-20280248.32622377
entropy T*S EENTRO = -0.00121305
eigenvalues EBANDS = -1176.52581836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.45570513 eV
energy without entropy = 413.45691817 energy(sigma->0) = 413.45610948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1499893E+01 (-0.2530220E+00)
number of electron 168.0000015 magnetization
augmentation part -0.2089850 magnetization
Broyden mixing:
rms(total) = 0.16268E+03 rms(broyden)= 0.16268E+03
rms(prec ) = 0.16271E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7287
2.3055 2.3055 2.3788 2.0284 2.0284 1.8853 1.4880 1.4880 1.1865 1.1865
1.1483 0.4457 0.4457 0.7530 0.7530 0.8413 0.8169 0.8169 0.1375 0.2163
0.2163 0.5950 0.5912 0.5912 0.5721 0.5721 0.5309 0.5309 0.4032 0.4032
0.2880 0.2880 0.0151 0.0151 0.0020 0.0252 0.0677 0.0677 0.1142 0.4190
0.3604 0.2341 0.2341 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7137.20048924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.38301989
PAW double counting = 20148417.72564317-20148017.39260998
entropy T*S EENTRO = -0.01479421
eigenvalues EBANDS = -1181.88878977
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.95581181 eV
energy without entropy = 411.97060602 energy(sigma->0) = 411.96074321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4801997E+01 (-0.3287846E+00)
number of electron 167.9999833 magnetization
augmentation part -0.1873001 magnetization
Broyden mixing:
rms(total) = 0.15261E+03 rms(broyden)= 0.15261E+03
rms(prec ) = 0.15264E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7180
2.2943 2.1570 1.9931 1.9931 2.0376 1.8130 1.5228 1.1389 1.1389 1.1045
1.1045 0.7995 0.7995 0.8510 0.7734 0.7131 0.7131 0.2819 0.2819 0.4484
0.4484 0.5164 0.5164 0.5091 0.1360 0.3805 0.3805 0.3813 0.3135 0.2107
0.2107 0.2616 0.1635 0.1048 0.1048 0.0747 0.0101 0.0101 0.0262 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7128.85373186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.39441226
PAW double counting = 19762710.24235775-19762310.26533791
entropy T*S EENTRO = -0.01224817
eigenvalues EBANDS = -1194.69546969
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.15381433 eV
energy without entropy = 407.16606250 energy(sigma->0) = 407.15789705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1373189E+03 (-0.3472356E+02)
number of electron 167.9999131 magnetization
augmentation part -0.0448973 magnetization
Broyden mixing:
rms(total) = 0.62878E+02 rms(broyden)= 0.62878E+02
rms(prec ) = 0.63004E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7187
2.2165 2.1810 2.0322 1.9696 1.9696 1.8483 1.5256 1.1487 1.1487 1.1243
1.1243 0.9019 0.9019 0.8379 0.7251 0.7251 0.7506 0.3412 0.3412 0.1358
0.5295 0.5295 0.4662 0.4662 0.4293 0.4293 0.3946 0.3946 0.3503 0.3503
0.2434 0.2434 0.2415 0.0477 0.1483 0.0825 0.0825 0.0548 0.0152 0.0152
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7035.36356262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.61627391
PAW double counting = 14603072.19876986-14602676.52916291
entropy T*S EENTRO = 0.02107104
eigenvalues EBANDS = -1429.45228544
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.83493580 eV
energy without entropy = 269.81386475 energy(sigma->0) = 269.82791211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.1020163E+02 (-0.9910087E+01)
number of electron 167.9999436 magnetization
augmentation part 1.3873206 magnetization
Broyden mixing:
rms(total) = 0.35176E+02 rms(broyden)= 0.35176E+02
rms(prec ) = 0.35352E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7321
2.2843 2.0532 2.0532 1.9963 1.9963 1.8400 1.5255 1.1036 1.1036 1.1830
1.1830 1.1435 1.1435 0.8520 0.6830 0.6830 0.7062 0.7062 0.2941 0.2941
0.1357 0.5825 0.5825 0.4714 0.4714 0.5138 0.5138 0.0755 0.0755 0.0020
0.0118 0.0275 0.0701 0.0701 0.2325 0.2325 0.1546 0.3367 0.3367 0.2777
0.3736 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -6998.13534189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.91757046
PAW double counting = 14389497.82168261-14389100.45488130
entropy T*S EENTRO = -0.01010057
eigenvalues EBANDS = -1453.44619322
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.03656803 eV
energy without entropy = 280.04666860 energy(sigma->0) = 280.03993489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.5341213E+01 (-0.3686561E+01)
number of electron 167.9999596 magnetization
augmentation part 1.1053941 magnetization
Broyden mixing:
rms(total) = 0.44151E+02 rms(broyden)= 0.44151E+02
rms(prec ) = 0.44302E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7531
2.3042 2.0604 2.0604 2.0422 2.0422 1.7981 1.4555 1.4555 1.4971 1.1366
1.1366 1.1866 1.1866 0.8221 0.8221 0.8317 0.8317 0.6801 0.6801 0.2877
0.2877 0.1355 0.4703 0.4703 0.0744 0.0744 0.2351 0.2351 0.0020 0.0139
0.0300 0.0648 0.0648 0.1333 0.5237 0.5237 0.5084 0.5084 0.3391 0.3391
0.3313 0.3509 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7021.69932866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.75166808
PAW double counting = 13827235.17663037-13826838.88625416
entropy T*S EENTRO = 0.02446072
eigenvalues EBANDS = -1424.33322768
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.37778062 eV
energy without entropy = 285.35331990 energy(sigma->0) = 285.36962704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1123473E+02 (-0.7447131E+01)
number of electron 167.9999453 magnetization
augmentation part 0.6337910 magnetization
Broyden mixing:
rms(total) = 0.52528E+02 rms(broyden)= 0.52528E+02
rms(prec ) = 0.52651E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7610
2.2692 2.2692 2.0584 2.0584 2.0243 1.6270 1.6270 1.8593 1.4532 1.1651
1.1651 1.1678 1.1678 0.8027 0.8027 0.8257 0.8257 0.1356 0.2838 0.2838
0.6448 0.6448 0.0863 0.0863 0.0020 0.0089 0.0342 0.0648 0.0648 0.2305
0.2305 0.1320 0.5799 0.5799 0.4814 0.4814 0.2305 0.4062 0.4062 0.5595
0.4314 0.4314 0.3549 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7030.74403854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.57066405
PAW double counting = 13487807.27375101-13487410.87153869
entropy T*S EENTRO = -0.02492845
eigenvalues EBANDS = -1402.93523240
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.61250893 eV
energy without entropy = 296.63743738 energy(sigma->0) = 296.62081841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3021108E+02 (-0.3298958E+01)
number of electron 167.9999972 magnetization
augmentation part 0.7127622 magnetization
Broyden mixing:
rms(total) = 0.52143E+02 rms(broyden)= 0.52143E+02
rms(prec ) = 0.52303E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.5364 2.4052 2.4052 2.0129 2.0129 1.7790 1.4574 1.4574 1.4051 1.4051
0.8371 0.8371 0.6467 0.6467 0.8338 0.8338 0.6731 0.6731 0.6321 0.6321
0.5257 0.5257 0.4428 0.4428 0.3475 0.3475 0.1429 0.3897 0.2824 0.2824
0.0869 0.0869 0.0164 0.0020 0.0289 0.0754 0.0754 0.1873 0.1440 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7027.58315580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.56940899
PAW double counting = 14397414.49190897-14397017.67020096
entropy T*S EENTRO = -0.01106518
eigenvalues EBANDS = -1436.73930295
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 266.40142502 eV
energy without entropy = 266.41249020 energy(sigma->0) = 266.40511342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) :-0.2098486E+02 (-0.5718407E+01)
number of electron 167.9999556 magnetization
augmentation part 0.7733298 magnetization
Broyden mixing:
rms(total) = 0.91908E+02 rms(broyden)= 0.91908E+02
rms(prec ) = 0.91986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.5750 2.5750 2.2734 2.0594 2.0594 1.8507 1.4214 1.4214 1.4004 1.4004
0.8148 0.8148 0.8763 0.8763 0.6432 0.6432 0.6910 0.6910 0.6113 0.6113
0.5732 0.5732 0.4361 0.4361 0.3523 0.3523 0.1382 0.3489 0.3489 0.2383
0.2383 0.0819 0.0819 0.1166 0.1166 0.0140 0.0020 0.0347 0.1787 0.1646
0.0982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7060.54863130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.20086260
PAW double counting = 14029896.63022342-14029498.68136020
entropy T*S EENTRO = 0.00829456
eigenvalues EBANDS = -1425.53665260
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.41656843 eV
energy without entropy = 245.40827387 energy(sigma->0) = 245.41380358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3343154E+02 (-0.5108084E+01)
number of electron 168.0000140 magnetization
augmentation part 0.9308826 magnetization
Broyden mixing:
rms(total) = 0.99887E+02 rms(broyden)= 0.99887E+02
rms(prec ) = 0.99973E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
2.5364 2.3506 2.1392 2.1392 2.1119 1.8006 1.4169 1.4169 1.4130 1.4130
0.8786 0.8786 0.8741 0.8741 0.8176 0.8176 0.6220 0.6220 0.6895 0.6895
0.5956 0.5956 0.1452 0.4596 0.4596 0.3455 0.3455 0.4214 0.4214 0.3688
0.1023 0.1023 0.0337 0.2584 0.2584 0.0020 0.0338 0.0529 0.1680 0.1680
0.1115 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7048.85455510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.82953539
PAW double counting = 14255216.64398125-14254818.86104961
entropy T*S EENTRO = 0.03477597
eigenvalues EBANDS = -1472.15149010
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.98502975 eV
energy without entropy = 211.95025378 energy(sigma->0) = 211.97343776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1150001E+03 (-0.4244643E+02)
number of electron 167.9999377 magnetization
augmentation part 1.0013825 magnetization
Broyden mixing:
rms(total) = 0.88843E+02 rms(broyden)= 0.88843E+02
rms(prec ) = 0.88937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7671
2.5552 2.3365 2.1660 2.1660 2.1200 1.7437 1.4307 1.4307 1.4663 1.4663
0.8633 0.8633 0.8858 0.8858 0.9169 0.9169 0.6434 0.6434 0.8014 0.1444
0.6356 0.5840 0.5840 0.4509 0.4509 0.3367 0.3367 0.3795 0.3795 0.4306
0.4306 0.1044 0.1044 0.3490 0.2767 0.1377 0.1377 0.0090 0.0020 0.0372
0.1561 0.1509 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7062.55905884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.71259186
PAW double counting = 13720697.41027674-13720299.03354011
entropy T*S EENTRO = 0.04444447
eigenvalues EBANDS = -1341.93343844
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.98510764 eV
energy without entropy = 326.94066317 energy(sigma->0) = 326.97029282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.9000084E+02 (-0.2275663E+02)
number of electron 168.0000038 magnetization
augmentation part 0.7336525 magnetization
Broyden mixing:
rms(total) = 0.98475E+02 rms(broyden)= 0.98475E+02
rms(prec ) = 0.98559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.5491 2.3046 2.1574 2.1574 2.1693 1.4927 1.4927 1.5562 1.5562 1.5255
1.1602 1.1602 0.8856 0.8856 0.6396 0.6396 0.8092 0.7771 0.7771 0.1536
0.6342 0.4949 0.4949 0.5514 0.5514 0.0406 0.0863 0.0863 0.4503 0.4503
0.3429 0.3429 0.0020 0.0316 0.0604 0.1417 0.1417 0.1126 0.1626 0.2949
0.2949 0.3949 0.3949 0.3620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7062.24048339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.83346103
PAW double counting = 13734230.32362058-13733832.73300025
entropy T*S EENTRO = 0.01541439
eigenvalues EBANDS = -1431.55857238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.98427193 eV
energy without entropy = 236.96885753 energy(sigma->0) = 236.97913380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2248142E+02 (-0.5853437E+00)
number of electron 167.9999975 magnetization
augmentation part 0.7721591 magnetization
Broyden mixing:
rms(total) = 0.86236E+02 rms(broyden)= 0.86236E+02
rms(prec ) = 0.86335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7910
2.3755 2.2367 2.0758 2.0758 2.0015 2.0015 1.8657 1.4247 1.4247 1.2797
1.2797 0.8466 0.8466 0.8540 0.8540 0.6433 0.6433 0.4547 0.4547 0.6974
0.6577 0.1323 0.4926 0.4926 0.4889 0.4546 0.4546 0.3159 0.3159 0.1219
0.1219 0.2935 0.2935 0.2523 0.1794 0.0924 0.0924 0.0252 0.0252 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7039.44449673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.48575658
PAW double counting = 13539640.17577558-13539242.48542260
entropy T*S EENTRO = -0.00393299
eigenvalues EBANDS = -1429.60582007
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.46569173 eV
energy without entropy = 259.46962472 energy(sigma->0) = 259.46700273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.4212631E+02 (-0.4132016E+02)
number of electron 167.9997611 magnetization
augmentation part -0.7788300 magnetization
Broyden mixing:
rms(total) = 0.82460E+02 rms(broyden)= 0.82460E+02
rms(prec ) = 0.82691E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7919
2.3061 2.3061 2.1549 1.9541 1.9541 1.9635 1.7169 1.7169 1.3932 1.3932
1.0791 1.0791 0.8573 0.7675 0.7675 0.7921 0.7921 0.6828 0.6828 0.4617
0.4617 0.1250 0.1327 0.1327 0.4967 0.4967 0.5070 0.5070 0.4803 0.2999
0.2999 0.3755 0.3755 0.3397 0.2445 0.1203 0.1034 0.1034 0.0217 0.0217
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7236.32981446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.16877502
PAW double counting = 11233571.86331681-11233174.25491396
entropy T*S EENTRO = -0.01143078
eigenvalues EBANDS = -1188.18776616
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.59199842 eV
energy without entropy = 301.60342920 energy(sigma->0) = 301.59580868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.8889580E+02 (-0.1243588E+02)
number of electron 167.9993113 magnetization
augmentation part -0.9258513 magnetization
Broyden mixing:
rms(total) = 0.11232E+03 rms(broyden)= 0.11232E+03
rms(prec ) = 0.11242E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7993
2.3495 2.2818 2.1508 2.1508 1.8654 1.8654 1.8344 1.8344 1.4084 1.4084
1.0741 1.0741 0.9073 0.7819 0.7819 0.7801 0.7801 0.7426 0.6420 0.6420
0.4891 0.4891 0.1167 0.6022 0.1253 0.1253 0.4781 0.4781 0.2888 0.2888
0.4769 0.4769 0.4499 0.3629 0.3629 0.2470 0.1164 0.0977 0.0977 0.0212
0.0212 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7243.78210503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.43949145
PAW double counting = 10819668.79971117-10819268.82653042
entropy T*S EENTRO = 0.00247225
eigenvalues EBANDS = -1092.48907203
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 390.48779933 eV
energy without entropy = 390.48532708 energy(sigma->0) = 390.48697525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.7061685E+01 (-0.1016723E+02)
number of electron 167.9999839 magnetization
augmentation part -1.2195803 magnetization
Broyden mixing:
rms(total) = 0.11311E+03 rms(broyden)= 0.11311E+03
rms(prec ) = 0.11318E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8068
2.3141 2.3141 2.0224 2.0224 2.1170 2.1170 1.9866 1.5495 1.5495 1.3582
1.3582 0.9345 0.9345 0.8511 0.8511 0.8521 0.7902 0.7902 0.6268 0.6268
0.1378 0.6187 0.6187 0.4295 0.4295 0.4825 0.4825 0.3224 0.3224 0.1294
0.1294 0.0020 0.0206 0.0206 0.1003 0.1003 0.1721 0.1721 0.4220 0.4220
0.4351 0.3783 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7248.15696806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.14970952
PAW double counting = 11357075.53411316-11356673.62198031
entropy T*S EENTRO = -0.01305197
eigenvalues EBANDS = -1082.68617043
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.54948385 eV
energy without entropy = 397.56253582 energy(sigma->0) = 397.55383451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.1339882E+02 (-0.4060350E+01)
number of electron 168.0001901 magnetization
augmentation part -1.1461826 magnetization
Broyden mixing:
rms(total) = 0.98410E+02 rms(broyden)= 0.98410E+02
rms(prec ) = 0.98499E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8024
2.4485 2.1915 2.1915 2.0255 2.0255 1.9821 1.9344 1.5088 1.5088 1.3913
1.3913 1.0399 1.0399 0.8386 0.8386 0.1430 0.6863 0.6863 0.8174 0.7677
0.7090 0.7090 0.4624 0.4624 0.1310 0.1310 0.3016 0.3016 0.0020 0.0200
0.0200 0.1046 0.1046 0.0876 0.4284 0.4284 0.6064 0.6064 0.2139 0.4725
0.4725 0.4330 0.3208 0.3208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7218.21406775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.60267658
PAW double counting = 12010474.31291759-12010072.34640735
entropy T*S EENTRO = -0.00617047
eigenvalues EBANDS = -1098.74447202
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.94830852 eV
energy without entropy = 410.95447899 energy(sigma->0) = 410.95036534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.3286633E+01 (-0.1286142E+01)
number of electron 167.9999768 magnetization
augmentation part -0.9181288 magnetization
Broyden mixing:
rms(total) = 0.10906E+03 rms(broyden)= 0.10906E+03
rms(prec ) = 0.10912E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
2.2705 2.1872 2.1872 2.0521 2.0521 1.9431 1.8248 1.5035 1.5035 1.3608
1.2672 1.2672 0.9035 0.9035 0.8328 0.8328 0.6991 0.6991 0.0646 0.0646
0.0904 0.0904 0.0021 0.0059 0.0371 0.5252 0.5252 0.6392 0.5440 0.5440
0.2734 0.2734 0.5165 0.5050 0.4069 0.4069 0.2066 0.2066 0.3096 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7235.47335266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.75897248
PAW double counting = 11982154.18700029-11981751.78640920
entropy T*S EENTRO = -0.02869666
eigenvalues EBANDS = -1078.76640512
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.23494108 eV
energy without entropy = 414.26363774 energy(sigma->0) = 414.24450663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1298807E+02 (-0.5645892E+01)
number of electron 167.9995002 magnetization
augmentation part -1.6674104 magnetization
Broyden mixing:
rms(total) = 0.10935E+03 rms(broyden)= 0.10935E+03
rms(prec ) = 0.10943E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8274
2.2566 2.2566 2.0990 2.0990 2.0229 2.0229 1.9057 1.5568 1.5568 1.2887
1.2887 1.1882 1.1882 0.8794 0.8794 0.8512 0.6217 0.6217 0.6267 0.6267
0.7019 0.6264 0.0624 0.0624 0.2950 0.2950 0.0030 0.0021 0.0433 0.0946
0.0946 0.4934 0.4934 0.1765 0.4837 0.4837 0.2732 0.3277 0.3277 0.3737
0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7272.21685403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.33627744
PAW double counting = 12089192.92298635-12088789.70891134
entropy T*S EENTRO = 0.01434998
eigenvalues EBANDS = -1056.44481370
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 401.24686665 eV
energy without entropy = 401.23251667 energy(sigma->0) = 401.24208332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.1590829E+02 (-0.4954980E+01)
number of electron 168.0041894 magnetization
augmentation part 0.0966026 magnetization
Broyden mixing:
rms(total) = 0.68412E+02 rms(broyden)= 0.68412E+02
rms(prec ) = 0.68512E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
2.3233 2.3233 2.1134 2.1134 2.0438 2.0438 1.8521 1.8521 1.5088 1.5088
1.2749 1.2749 0.9497 0.9497 0.9345 0.9345 0.7402 0.7402 0.7275 0.7275
0.5471 0.5471 0.5655 0.5655 0.4553 0.4553 0.0710 0.0710 0.0311 0.0001
0.0020 0.0966 0.0966 0.2990 0.2990 0.4851 0.3870 0.3870 0.1761 0.3137
0.2729 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7184.29338048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.59447289
PAW double counting = 12826678.64838979-12826276.72460898
entropy T*S EENTRO = 0.01829656
eigenvalues EBANDS = -1124.43184898
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 417.15515273 eV
energy without entropy = 417.13685618 energy(sigma->0) = 417.14905388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.2910687E+01 (-0.2844811E+01)
number of electron 168.0040155 magnetization
augmentation part -1.1547381 magnetization
Broyden mixing:
rms(total) = 0.69721E+02 rms(broyden)= 0.69720E+02
rms(prec ) = 0.69862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
2.3373 2.3373 2.1177 2.1177 2.1191 2.0126 1.8647 1.8647 1.5486 1.5486
1.1737 1.1737 1.0359 1.0359 0.9996 0.9996 0.8058 0.8058 0.7395 0.7395
0.6521 0.6521 0.5267 0.5267 0.0791 0.0791 0.3718 0.3718 0.0020 0.0100
0.0236 0.0780 0.0961 0.5044 0.5044 0.4915 0.3391 0.3391 0.3864 0.3027
0.3027 0.2678 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7235.04407513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.84485081
PAW double counting = 12613354.09862868-12612952.00158135
entropy T*S EENTRO = 0.02992219
eigenvalues EBANDS = -1073.20573761
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.06583952 eV
energy without entropy = 420.03591733 energy(sigma->0) = 420.05586546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) : 0.9853539E+01 (-0.1881113E+01)
number of electron 168.0244518 magnetization
augmentation part -0.5757763 magnetization
Broyden mixing:
rms(total) = 0.60233E+02 rms(broyden)= 0.60233E+02
rms(prec ) = 0.60343E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8487
2.3341 2.2126 2.2126 2.1336 2.1336 1.9587 1.8271 1.8271 1.6141 1.6141
1.1891 1.1891 1.1979 1.0356 1.0356 0.9730 0.9730 0.8172 0.7087 0.7087
0.6292 0.6292 0.3697 0.3697 0.5205 0.5205 0.5975 0.5709 0.5709 0.0958
0.0958 0.0021 0.0063 0.0236 0.0730 0.0950 0.4237 0.4237 0.3019 0.3019
0.3807 0.2117 0.2117 0.2218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7228.93532739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.91880990
PAW double counting = 13062811.28503681-13062408.37649027
entropy T*S EENTRO = -0.00673889
eigenvalues EBANDS = -1070.30974398
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.91937812 eV
energy without entropy = 429.92611701 energy(sigma->0) = 429.92162442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1403594E+01 (-0.3311417E+00)
number of electron 168.0045197 magnetization
augmentation part -0.6468910 magnetization
Broyden mixing:
rms(total) = 0.58994E+02 rms(broyden)= 0.58994E+02
rms(prec ) = 0.59109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8362
2.3362 2.1753 2.1753 2.1881 1.7540 1.7540 1.8615 1.7871 1.7871 1.3218
1.3218 1.0696 1.0191 1.0191 0.8787 0.8787 0.7654 0.5818 0.5818 0.6050
0.6050 0.5357 0.5357 0.0933 0.0933 0.0006 0.0219 0.0219 0.3011 0.3011
0.3455 0.3455 0.1211 0.4293 0.4293 0.1902 0.2567 0.2567 0.3511 0.3511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7232.53527821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.08468149
PAW double counting = 13046803.60914411-13046400.58992650
entropy T*S EENTRO = -0.01210448
eigenvalues EBANDS = -1068.38456429
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.51578406 eV
energy without entropy = 428.52788854 energy(sigma->0) = 428.51981889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.3442493E+01 (-0.3222689E+01)
number of electron 168.0244824 magnetization
augmentation part -0.1167901 magnetization
Broyden mixing:
rms(total) = 0.55032E+02 rms(broyden)= 0.55032E+02
rms(prec ) = 0.55192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8459
2.3284 2.1705 2.1705 2.2059 1.7313 1.7313 1.8837 1.7788 1.7788 1.3558
1.3558 1.0634 1.0634 1.0743 0.9106 0.9106 0.7815 0.7815 0.6626 0.6626
0.3119 0.3119 0.0912 0.0912 0.0212 0.0212 0.0004 0.5714 0.5714 0.5911
0.5911 0.1197 0.3603 0.3603 0.1964 0.2713 0.2713 0.4062 0.4062 0.3574
0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7202.11282097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.44199659
PAW double counting = 13366178.99640855-13365777.19992943
entropy T*S EENTRO = -0.00208425
eigenvalues EBANDS = -1092.50912560
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 431.95827684 eV
energy without entropy = 431.96036109 energy(sigma->0) = 431.95897159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.1184576E+02 (-0.1539840E+01)
number of electron 168.0002057 magnetization
augmentation part -0.4656832 magnetization
Broyden mixing:
rms(total) = 0.53655E+02 rms(broyden)= 0.53655E+02
rms(prec ) = 0.53771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.3378 2.1773 2.1773 2.0413 2.0413 1.7663 1.7663 1.7830 1.7830 1.3349
1.3349 1.1546 1.1546 1.0692 0.8875 0.8875 0.9771 0.9771 0.6477 0.6477
0.3163 0.3163 0.6029 0.6029 0.5375 0.5375 0.0905 0.0905 0.0002 0.0243
0.0243 0.3674 0.3674 0.1631 0.1631 0.3395 0.3395 0.4117 0.4117 0.2729
0.2729 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7220.17104536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.62142442
PAW double counting = 13417275.12299283-13416873.40615572
entropy T*S EENTRO = 0.03162297
eigenvalues EBANDS = -1062.73863512
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 443.80403596 eV
energy without entropy = 443.77241299 energy(sigma->0) = 443.79349497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1155833E+01 (-0.3514147E+00)
number of electron 167.9986642 magnetization
augmentation part -0.6038572 magnetization
Broyden mixing:
rms(total) = 0.52974E+02 rms(broyden)= 0.52974E+02
rms(prec ) = 0.53116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8461
2.3379 2.1819 2.1819 2.0442 2.0442 1.7542 1.7542 1.7893 1.7893 1.3657
1.3657 1.3621 1.1567 1.1567 1.0684 0.9088 0.9088 0.8496 0.6537 0.6537
0.0916 0.0916 0.0001 0.0246 0.0246 0.2750 0.2750 0.5405 0.5405 0.5827
0.5827 0.3385 0.3385 0.1632 0.1632 0.5445 0.3901 0.3901 0.2841 0.2841
0.3902 0.3902 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7223.64191928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.61982567
PAW double counting = 13397321.64051071-13396919.81549346
entropy T*S EENTRO = -0.06533384
eigenvalues EBANDS = -1060.43321843
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 442.64820332 eV
energy without entropy = 442.71353715 energy(sigma->0) = 442.66998126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.4951208E+01 (-0.5508083E+00)
number of electron 168.0048671 magnetization
augmentation part -0.2269835 magnetization
Broyden mixing:
rms(total) = 0.51227E+02 rms(broyden)= 0.51227E+02
rms(prec ) = 0.51337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
2.5234 2.3611 2.1409 2.1409 1.9185 1.9185 1.9542 1.9542 1.5798 1.5798
1.4218 1.4218 1.1046 1.1046 1.0895 0.9624 0.9624 0.8499 0.6952 0.6952
0.6053 0.6053 0.1013 0.1013 0.0002 0.0236 0.0236 0.4092 0.4092 0.5857
0.5857 0.5422 0.5422 0.2422 0.2422 0.1321 0.2061 0.2061 0.4141 0.4141
0.3232 0.3232 0.3808 0.3808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7208.21570870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.74442224
PAW double counting = 13551009.00913205-13550607.09771622
entropy T*S EENTRO = 0.04530323
eigenvalues EBANDS = -1070.22985332
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.59941121 eV
energy without entropy = 447.55410799 energy(sigma->0) = 447.58431014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1929686E+01 (-0.2350449E+01)
number of electron 168.0145987 magnetization
augmentation part -1.1756525 magnetization
Broyden mixing:
rms(total) = 0.50626E+02 rms(broyden)= 0.50626E+02
rms(prec ) = 0.50801E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8939
2.3199 2.3199 2.2951 2.0705 2.0705 1.9069 1.9069 1.7562 1.5509 1.5075
1.5075 1.3884 1.3884 0.9922 0.9922 0.9718 0.6552 0.6552 0.1125 0.1125
0.6872 0.6872 0.0021 0.0021 0.2732 0.2732 0.1610 0.1610 0.5374 0.5374
0.5745 0.5745 0.5723 0.2811 0.2811 0.2349 0.2794 0.3603 0.3229 0.4713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7239.00224458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.25611240
PAW double counting = 13680317.34238336-13679915.41488821
entropy T*S EENTRO = 0.01122036
eigenvalues EBANDS = -1038.00731852
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 449.52909676 eV
energy without entropy = 449.51787640 energy(sigma->0) = 449.52535664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.4836462E+01 (-0.1559385E+02)
number of electron 168.0536651 magnetization
augmentation part -0.8721841 magnetization
Broyden mixing:
rms(total) = 0.50117E+02 rms(broyden)= 0.50117E+02
rms(prec ) = 0.50271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9043
2.2843 2.2843 2.2631 2.0929 2.0929 1.8479 1.8479 1.8440 1.5726 1.5726
1.5685 1.4932 1.2978 1.2978 1.0521 1.0521 0.1231 0.1231 0.6242 0.6242
0.7760 0.7760 0.0022 0.0022 0.2672 0.2672 0.5391 0.5391 0.6226 0.6226
0.5825 0.5825 0.1618 0.1618 0.2768 0.2768 0.2259 0.2687 0.3631 0.3235
0.4794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7196.92733526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.53016790
PAW double counting = 13084982.80634304-13084582.34798523
entropy T*S EENTRO = -0.02923368
eigenvalues EBANDS = -1072.01022956
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.36555914 eV
energy without entropy = 454.39479283 energy(sigma->0) = 454.37530370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3716519E+01 (-0.5020065E+01)
number of electron 168.1436666 magnetization
augmentation part -0.4981463 magnetization
Broyden mixing:
rms(total) = 0.50669E+02 rms(broyden)= 0.50669E+02
rms(prec ) = 0.50892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9041
2.2764 2.2764 2.2633 2.1083 2.1083 1.8793 1.8793 1.8873 1.6595 1.6595
1.5624 1.4883 1.2834 1.2834 0.9839 0.9839 0.6686 0.6686 0.1195 0.1195
0.7319 0.7319 0.7097 0.7097 0.5802 0.5802 0.0025 0.0025 0.2830 0.2830
0.5431 0.5431 0.6006 0.1417 0.1417 0.4117 0.4117 0.2264 0.2264 0.3099
0.3099 0.3309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7213.17648055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.18103754
PAW double counting = 12845927.47245129-12845527.35977478
entropy T*S EENTRO = -0.00019518
eigenvalues EBANDS = -1059.81182990
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 450.64904038 eV
energy without entropy = 450.64923555 energy(sigma->0) = 450.64910543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.1208704E+02 (-0.5187100E+01)
number of electron 168.0424372 magnetization
augmentation part -0.5360906 magnetization
Broyden mixing:
rms(total) = 0.49470E+02 rms(broyden)= 0.49470E+02
rms(prec ) = 0.49613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9169
2.3038 2.3038 2.2997 2.1290 2.1290 2.0447 1.8492 1.7714 1.7714 1.6443
1.6443 1.5285 1.3954 1.3954 0.9644 0.9644 0.1234 0.1234 0.8606 0.6946
0.6946 0.7409 0.7409 0.7538 0.7538 0.0024 0.0024 0.5583 0.5583 0.2813
0.2813 0.1532 0.1532 0.6015 0.5565 0.2247 0.2247 0.5105 0.2792 0.3241
0.3241 0.3830 0.3830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7230.20652258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.11848528
PAW double counting = 13083643.31318598-13083243.81297077
entropy T*S EENTRO = 0.00989830
eigenvalues EBANDS = -1032.02982298
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 462.73608518 eV
energy without entropy = 462.72618688 energy(sigma->0) = 462.73278575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2186094E+01 (-0.8739530E+00)
number of electron 168.0283224 magnetization
augmentation part -0.7696107 magnetization
Broyden mixing:
rms(total) = 0.51268E+02 rms(broyden)= 0.51268E+02
rms(prec ) = 0.51414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
2.2871 2.2871 2.3011 2.2508 2.2508 1.9811 1.9811 2.0364 1.8942 1.6753
1.5482 1.5482 1.2823 1.2823 1.0323 1.0323 0.1456 0.1456 0.9432 0.9432
0.6545 0.6545 0.0025 0.0025 0.2470 0.2470 0.7338 0.7338 0.6893 0.6893
0.5354 0.5354 0.5870 0.5870 0.5793 0.1871 0.1871 0.1677 0.3260 0.3260
0.3534 0.3534 0.2637 0.2901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7241.75953732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.63776461
PAW double counting = 13228656.65168212-13228257.65841319
entropy T*S EENTRO = 0.03239326
eigenvalues EBANDS = -1022.69773064
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 460.54999078 eV
energy without entropy = 460.51759752 energy(sigma->0) = 460.53919303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.6970827E+00 (-0.1306544E+01)
number of electron 168.0231250 magnetization
augmentation part -0.6694038 magnetization
Broyden mixing:
rms(total) = 0.46739E+02 rms(broyden)= 0.46739E+02
rms(prec ) = 0.46875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
2.3721 2.1859 2.1859 2.1470 2.1470 1.9752 1.6658 1.6658 1.5847 1.4806
1.4806 1.3833 1.3833 1.2567 1.1453 1.1453 0.7702 0.7702 0.0914 0.0914
0.5919 0.5919 0.0032 0.0032 0.6398 0.6398 0.5993 0.5993 0.1258 0.1258
0.3177 0.3177 0.4785 0.4785 0.4717 0.2538 0.2538 0.2917 0.3571 0.3571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7236.79453542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.93430972
PAW double counting = 13922938.27047195-13922539.04721342
entropy T*S EENTRO = -0.00948342
eigenvalues EBANDS = -1027.45030787
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 461.24707348 eV
energy without entropy = 461.25655690 energy(sigma->0) = 461.25023462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.4990802E+01 (-0.6430005E+00)
number of electron 168.0111905 magnetization
augmentation part -0.5561614 magnetization
Broyden mixing:
rms(total) = 0.46020E+02 rms(broyden)= 0.46020E+02
rms(prec ) = 0.46154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9155
2.3768 2.1085 2.1085 2.1732 2.1732 1.9363 1.9363 1.6852 1.6852 1.5960
1.4513 1.4513 1.1585 1.1585 1.2819 1.2248 0.9579 0.9579 0.6197 0.6197
0.0728 0.0019 0.0024 0.1221 0.1221 0.0905 0.6183 0.6183 0.5911 0.5911
0.5439 0.5439 0.3996 0.3996 0.3266 0.3266 0.2453 0.2453 0.2697 0.3249
0.4188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7248.31434474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.89330830
PAW double counting = 14222851.62399966-14222452.22816809
entropy T*S EENTRO = 0.00061411
eigenvalues EBANDS = -1022.06296936
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.25627183 eV
energy without entropy = 456.25565773 energy(sigma->0) = 456.25606713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1875957E+01 (-0.2548747E+00)
number of electron 168.0045954 magnetization
augmentation part -0.7212438 magnetization
Broyden mixing:
rms(total) = 0.46327E+02 rms(broyden)= 0.46327E+02
rms(prec ) = 0.46462E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9183
2.3836 2.1271 2.1271 2.1709 2.1709 1.9219 1.9219 1.7353 1.7353 1.6310
1.4780 1.4780 1.4081 1.1984 1.1984 1.2017 0.9878 0.9878 0.0994 0.0994
0.6065 0.6065 0.0020 0.0020 0.1053 0.2193 0.2193 0.4874 0.4874 0.6260
0.6260 0.6257 0.2148 0.3527 0.3527 0.5539 0.5539 0.2610 0.2988 0.3597
0.4897 0.4538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7260.52761331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.59718618
PAW double counting = 14339742.40805908-14339343.03982949
entropy T*S EENTRO = -0.01633436
eigenvalues EBANDS = -1012.38498548
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.38031458 eV
energy without entropy = 454.39664893 energy(sigma->0) = 454.38575936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1361909E+01 (-0.1799818E+00)
number of electron 168.0053324 magnetization
augmentation part -0.7059725 magnetization
Broyden mixing:
rms(total) = 0.46734E+02 rms(broyden)= 0.46734E+02
rms(prec ) = 0.46854E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
2.3708 2.1344 2.1344 2.1949 2.1949 1.8465 1.8465 1.8694 1.8694 1.3412
1.3412 1.6169 1.4473 1.4473 1.4665 1.2217 1.0287 1.0287 0.9604 0.0947
0.5536 0.5536 0.0076 0.0076 0.0140 0.1924 0.1924 0.5570 0.5570 0.6180
0.6180 0.5806 0.5806 0.5569 0.1491 0.2019 0.3582 0.3582 0.4348 0.3748
0.3748 0.2641 0.3024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7260.76769853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.63252751
PAW double counting = 14360551.24824869-14360151.71631387
entropy T*S EENTRO = 0.00187776
eigenvalues EBANDS = -1011.00025012
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 455.74222337 eV
energy without entropy = 455.74034562 energy(sigma->0) = 455.74159746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.3139285E+01 (-0.6617587E+00)
number of electron 168.0153046 magnetization
augmentation part -0.4879234 magnetization
Broyden mixing:
rms(total) = 0.47015E+02 rms(broyden)= 0.47015E+02
rms(prec ) = 0.47121E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
2.2606 2.2606 2.3705 2.2366 2.2366 1.8893 1.8893 1.7140 1.7140 1.8305
1.8305 1.5164 1.4750 1.1975 1.1975 1.2262 0.9877 0.9877 0.9429 0.9429
0.1003 0.1003 0.0059 0.0016 0.5487 0.5487 0.6347 0.6347 0.1035 0.2208
0.2208 0.6343 0.6343 0.2062 0.2507 0.3137 0.3137 0.2935 0.4722 0.4722
0.5301 0.5301 0.4264 0.4264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7241.65874692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.47027056
PAW double counting = 14381728.51060003-14381329.03690133
entropy T*S EENTRO = -0.01651145
eigenvalues EBANDS = -1033.00960408
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.60293875 eV
energy without entropy = 452.61945019 energy(sigma->0) = 452.60844256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.6652336E+00 (-0.2048000E+00)
number of electron 167.9998451 magnetization
augmentation part -0.3677878 magnetization
Broyden mixing:
rms(total) = 0.46766E+02 rms(broyden)= 0.46766E+02
rms(prec ) = 0.46884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9496
2.2906 2.2906 2.3813 2.3813 2.0969 2.0969 1.7203 1.7203 1.7521 1.7521
1.3007 1.3007 1.2905 1.0637 1.0637 1.1130 0.1448 0.1448 0.8461 0.8461
0.0160 0.7937 0.7406 0.7406 0.6459 0.6459 0.1792 0.1792 0.4962 0.4962
0.5278 0.5278 0.4907 0.1536 0.2697 0.2697 0.3230 0.3230 0.2533 0.3146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7234.52384199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.31824689
PAW double counting = 14219185.95883734-14218786.50083094
entropy T*S EENTRO = 0.02361523
eigenvalues EBANDS = -1040.68215336
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.93770510 eV
energy without entropy = 451.91408987 energy(sigma->0) = 451.92983336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2437178E+02 (-0.8763544E+01)
number of electron 168.1656913 magnetization
augmentation part -1.1118152 magnetization
Broyden mixing:
rms(total) = 0.38130E+02 rms(broyden)= 0.38130E+02
rms(prec ) = 0.38239E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9446
2.3208 2.3208 2.4147 2.3183 2.2608 1.9303 1.9303 1.7374 1.7374 1.6894
1.3277 1.2772 1.2772 1.0361 1.0361 1.0109 1.0109 0.1400 0.1400 0.0277
0.7990 0.7990 0.7210 0.7210 0.7245 0.4803 0.4803 0.1485 0.1485 0.5461
0.5461 0.5523 0.5523 0.4498 0.4498 0.1875 0.2732 0.2732 0.2720 0.3297
0.3297
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7216.03411643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.15075741
PAW double counting = 14637335.42780632-14636936.37903397
entropy T*S EENTRO = -0.02646811
eigenvalues EBANDS = -1081.91685579
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.56592138 eV
energy without entropy = 427.59238949 energy(sigma->0) = 427.57474408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) : 0.2808830E+01 (-0.7523831E+01)
number of electron 168.1251490 magnetization
augmentation part -0.6353421 magnetization
Broyden mixing:
rms(total) = 0.49224E+02 rms(broyden)= 0.49224E+02
rms(prec ) = 0.49334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9444
2.3236 2.3236 2.4491 2.3561 2.2756 1.8986 1.8986 1.7087 1.7087 1.5611
1.5611 1.3015 1.3015 0.9832 0.9832 1.0372 0.9910 0.9910 0.8039 0.8039
0.0507 0.6412 0.6412 0.0882 0.0882 0.1340 0.1340 0.7540 0.7068 0.5684
0.5684 0.5819 0.4199 0.4199 0.1907 0.2224 0.2752 0.2752 0.4896 0.4000
0.4000 0.3544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7160.53466611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.83200256
PAW double counting = 13491002.67310313-13490604.05593102
entropy T*S EENTRO = -0.00747693
eigenvalues EBANDS = -1132.87611208
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.37475150 eV
energy without entropy = 430.38222843 energy(sigma->0) = 430.37724381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1992431E+02 (-0.9976327E+01)
number of electron 168.1000366 magnetization
augmentation part -0.6201495 magnetization
Broyden mixing:
rms(total) = 0.53027E+02 rms(broyden)= 0.53027E+02
rms(prec ) = 0.53115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.3406 2.3406 2.3791 2.3438 2.1629 2.1629 1.8440 1.7834 1.7834 1.6024
1.6024 1.2577 1.2577 1.0778 1.0778 0.9403 0.9403 0.9882 0.8735 0.8735
0.0756 0.6212 0.6212 0.0239 0.1413 0.1413 0.7343 0.6955 0.6288 0.5756
0.5756 0.1733 0.1733 0.2972 0.2972 0.4345 0.4345 0.2522 0.2522 0.4151
0.4151 0.3474 0.4286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7134.54061400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.27221386
PAW double counting = 13061043.29099353-13060644.68322594
entropy T*S EENTRO = 0.01424850
eigenvalues EBANDS = -1178.24700583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 410.45044208 eV
energy without entropy = 410.43619357 energy(sigma->0) = 410.44569258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1245988E+02 (-0.1459009E+02)
number of electron 168.0129894 magnetization
augmentation part -0.2508204 magnetization
Broyden mixing:
rms(total) = 0.53914E+02 rms(broyden)= 0.53914E+02
rms(prec ) = 0.53997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
2.3413 2.3413 2.3680 2.3680 2.2094 2.2094 1.7882 1.7882 1.7735 1.5554
1.5554 1.3245 1.3245 1.0527 1.0527 1.0350 1.0350 1.0161 0.8385 0.8385
0.0636 0.6232 0.6232 0.0990 0.0990 0.7250 0.7250 0.6088 0.6088 0.6261
0.1445 0.1445 0.3343 0.3343 0.4730 0.4730 0.1930 0.1930 0.2529 0.2529
0.4412 0.4412 0.3780 0.3348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7119.23410048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.94160051
PAW double counting = 12912992.47239229-12912593.21752514
entropy T*S EENTRO = 0.00825495
eigenvalues EBANDS = -1181.40413549
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 422.91031858 eV
energy without entropy = 422.90206363 energy(sigma->0) = 422.90756693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.9871886E+00 (-0.2224778E+01)
number of electron 168.0522092 magnetization
augmentation part -0.1250976 magnetization
Broyden mixing:
rms(total) = 0.56355E+02 rms(broyden)= 0.56355E+02
rms(prec ) = 0.56432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
2.2115 2.2115 2.4289 2.3444 2.3444 2.0014 1.7499 1.7499 1.5581 1.5581
1.1802 1.1802 1.0408 1.0408 0.9757 0.9757 0.9544 0.9544 0.6421 0.6421
0.7226 0.7226 0.0491 0.0491 0.2267 0.2267 0.4645 0.4645 0.1623 0.1623
0.1961 0.5770 0.5770 0.5038 0.5038 0.3210 0.3210 0.3748 0.3748 0.4541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7119.95618306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.67511035
PAW double counting = 12611977.16836254-12611577.71487670
entropy T*S EENTRO = -0.01010772
eigenvalues EBANDS = -1181.58300739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.92312997 eV
energy without entropy = 421.93323769 energy(sigma->0) = 421.92649921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) :-0.3729747E+02 (-0.1713984E+02)
number of electron 170.1146341 magnetization
augmentation part -0.7059712 magnetization
Broyden mixing:
rms(total) = 0.13748E+03 rms(broyden)= 0.13748E+03
rms(prec ) = 0.13753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9213
2.1647 2.1647 2.4246 2.3293 2.3293 2.0610 1.8087 1.8087 1.5742 1.5742
1.1384 1.1384 1.0316 1.0316 1.0117 1.0117 0.6972 0.6972 0.9486 0.9486
0.7436 0.7436 0.0981 0.0981 0.5613 0.5613 0.5907 0.5907 0.4860 0.4860
0.2232 0.2232 0.1167 0.1394 0.1564 0.4768 0.3043 0.3043 0.3711 0.3711
0.2311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7226.95076760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.27456798
PAW double counting = 16107760.83585286-16107364.07204056
entropy T*S EENTRO = 0.00865999
eigenvalues EBANDS = -1114.81444669
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.62565793 eV
energy without entropy = 384.61699794 energy(sigma->0) = 384.62277126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1262706E+02 (-0.7332817E+01)
number of electron 169.8604033 magnetization
augmentation part -0.4181850 magnetization
Broyden mixing:
rms(total) = 0.11541E+03 rms(broyden)= 0.11541E+03
rms(prec ) = 0.11550E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9326
2.2163 2.2163 2.4244 2.2864 2.2735 2.2735 1.8530 1.8530 1.5836 1.4553
1.2535 1.2535 1.0412 1.0412 0.8808 0.8808 1.0030 1.0030 0.3228 0.3228
0.8799 0.8799 0.5855 0.5855 0.7727 0.7727 0.0106 0.2770 0.2770 0.1452
0.1452 0.1653 0.1944 0.3313 0.3313 0.3639 0.3639 0.4871 0.4871 0.5955
0.5955 0.4840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7130.67861590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.79672827
PAW double counting = 14750910.77121826-14750513.01116047
entropy T*S EENTRO = -0.00835419
eigenvalues EBANDS = -1226.21505240
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.99859552 eV
energy without entropy = 372.00694971 energy(sigma->0) = 372.00138025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3254747E+01 ( 0.2188732E+00)
number of electron 169.8855393 magnetization
augmentation part -0.2322982 magnetization
Broyden mixing:
rms(total) = 0.79513E+02 rms(broyden)= 0.79513E+02
rms(prec ) = 0.79623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
2.2630 2.2630 2.4005 2.4005 2.1912 2.1912 1.8276 1.8276 1.5315 1.3854
1.3397 1.3397 1.1877 1.1877 0.9394 0.9394 0.9414 0.9414 0.9100 0.9100
0.7084 0.7084 0.7749 0.7749 0.0159 0.0159 0.2655 0.2655 0.5821 0.5821
0.5226 0.5226 0.1535 0.1535 0.2536 0.2536 0.1958 0.4719 0.4719 0.3481
0.3481 0.3271 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7118.68642901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.61745032
PAW double counting = 14453819.61706933-14453421.70058534
entropy T*S EENTRO = -0.01655659
eigenvalues EBANDS = -1233.92143865
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.25334202 eV
energy without entropy = 375.26989861 energy(sigma->0) = 375.25886088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4333790E+01 (-0.1549828E+01)
number of electron 170.0988005 magnetization
augmentation part -0.0894389 magnetization
Broyden mixing:
rms(total) = 0.95504E+02 rms(broyden)= 0.95504E+02
rms(prec ) = 0.95602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
2.4036 2.4036 2.2464 2.2464 2.1767 2.1767 1.8430 1.8430 1.4553 1.4553
1.3222 1.3222 1.2051 1.2051 0.8982 0.8982 0.9406 0.9406 0.9396 0.9396
0.7730 0.7182 0.7182 0.6747 0.6747 0.0494 0.0494 0.0345 0.6026 0.5256
0.5256 0.3326 0.3326 0.3620 0.3620 0.1355 0.1355 0.2550 0.2550 0.4621
0.4621 0.2196 0.3757 0.3430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7121.43408388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.79287171
PAW double counting = 14703947.09261103-14703548.92460696
entropy T*S EENTRO = -0.05160898
eigenvalues EBANDS = -1227.23188291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.58713196 eV
energy without entropy = 379.63874094 energy(sigma->0) = 379.60433495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.7175884E+00 (-0.3569175E+01)
number of electron 170.9670792 magnetization
augmentation part -0.1645220 magnetization
Broyden mixing:
rms(total) = 0.67283E+02 rms(broyden)= 0.67283E+02
rms(prec ) = 0.67418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
2.2505 2.2505 2.2893 2.2893 2.1960 2.1960 1.7670 1.5550 1.5550 1.3539
1.3539 1.1606 0.8791 0.8791 0.8939 0.8939 0.8221 0.8221 0.6536 0.6536
0.6785 0.6785 0.3695 0.3695 0.7030 0.0189 0.1443 0.1443 0.1400 0.1400
0.5192 0.5192 0.3475 0.3475 0.4029 0.4029 0.2510 0.1762 0.1977 0.3771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7120.27004303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.24662738
PAW double counting = 14681697.18171145-14681299.03593755
entropy T*S EENTRO = -0.02707707
eigenvalues EBANDS = -1229.56956960
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.86954353 eV
energy without entropy = 378.89662060 energy(sigma->0) = 378.87856922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.3540948E+02 (-0.1515637E+02)
number of electron 174.8452815 magnetization
augmentation part -0.0848652 magnetization
Broyden mixing:
rms(total) = 0.45841E+02 rms(broyden)= 0.45840E+02
rms(prec ) = 0.45919E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
2.4289 2.1947 2.1947 2.1542 2.1542 2.0934 1.8666 1.5568 1.3451 1.3451
1.2026 1.2026 1.0250 1.0250 0.6629 0.6629 0.7845 0.7845 0.8826 0.8826
0.2231 0.2231 0.3951 0.3951 0.7590 0.6188 0.6188 0.0267 0.1339 0.1339
0.5936 0.5936 0.1540 0.3621 0.3621 0.2042 0.2246 0.3951 0.3951 0.4012
0.4012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7167.02126191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.53157862
PAW double counting = 14552977.89099466-14552579.46094107
entropy T*S EENTRO = 0.00581822
eigenvalues EBANDS = -1151.01099220
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 414.27902827 eV
energy without entropy = 414.27321004 energy(sigma->0) = 414.27708886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) : 0.3741649E+02 (-0.2249393E+02)
number of electron 171.4962448 magnetization
augmentation part -0.7972456 magnetization
Broyden mixing:
rms(total) = 0.52924E+02 rms(broyden)= 0.52924E+02
rms(prec ) = 0.53032E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8813
2.4213 2.1968 2.1968 2.1658 2.1658 2.0995 1.7529 1.7529 1.3286 1.3286
1.3957 1.3957 0.5902 0.5902 0.8068 0.8068 0.9202 0.9202 0.8050 0.8050
0.8369 0.8369 0.0596 0.0596 0.6712 0.6712 0.1178 0.1178 0.5733 0.5733
0.5036 0.5036 0.3079 0.3079 0.3876 0.3876 0.1487 0.1830 0.3516 0.3516
0.3434 0.2746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7255.75728297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.80747100
PAW double counting = 15725754.94158892-15725357.35328358
entropy T*S EENTRO = -0.00805124
eigenvalues EBANDS = -1036.27875496
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 451.69551910 eV
energy without entropy = 451.70357035 energy(sigma->0) = 451.69820285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2346458E+02 (-0.2128877E+02)
number of electron 175.7895287 magnetization
augmentation part -1.5163103 magnetization
Broyden mixing:
rms(total) = 0.29271E+02 rms(broyden)= 0.29270E+02
rms(prec ) = 0.29357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8834
2.4359 2.2527 2.2527 2.1553 2.1553 2.0995 1.7039 1.7039 1.4690 1.4690
1.3768 1.3768 0.6446 0.6446 1.0140 1.0140 0.8255 0.8255 0.7567 0.7567
0.8109 0.8109 0.8048 0.0782 0.0782 0.6252 0.6252 0.4322 0.4322 0.1650
0.1650 0.1055 0.1055 0.5688 0.5688 0.1774 0.3277 0.3277 0.4794 0.3737
0.3737 0.3467 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7320.37879004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.08308466
PAW double counting = 15756826.31587254-15756428.40093982
entropy T*S EENTRO = -0.01413006
eigenvalues EBANDS = -990.71798733
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.23094190 eV
energy without entropy = 428.24507196 energy(sigma->0) = 428.23565192
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) :-0.1900013E+01 (-0.1344918E+02)
number of electron 176.0570844 magnetization
augmentation part -1.7002518 magnetization
Broyden mixing:
rms(total) = 0.43289E+02 rms(broyden)= 0.43289E+02
rms(prec ) = 0.43451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
2.4403 2.3208 2.3208 2.1520 2.1520 1.9473 1.7247 1.7247 1.4636 1.4636
1.4032 1.4032 0.8419 0.8419 1.1148 1.1148 0.8306 0.8306 0.7692 0.7692
0.8453 0.8453 0.8010 0.0431 0.0431 0.6362 0.6362 0.1254 0.1254 0.3770
0.3770 0.1548 0.1548 0.1475 0.5529 0.5529 0.3953 0.3953 0.4701 0.3800
0.3800 0.2677 0.3471 0.3257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7319.35164641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.42603934
PAW double counting = 15887396.24014221-15886999.49669211
entropy T*S EENTRO = 0.00044571
eigenvalues EBANDS = -1002.83119132
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.33092937 eV
energy without entropy = 426.33048366 energy(sigma->0) = 426.33078080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4932659E+02 (-0.3501638E+02)
number of electron 173.4746623 magnetization
augmentation part -1.9287376 magnetization
Broyden mixing:
rms(total) = 0.53901E+02 rms(broyden)= 0.53901E+02
rms(prec ) = 0.53984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8694
2.5214 2.2141 2.2141 2.0447 2.0447 1.7718 1.4643 1.4643 1.1044 1.1044
1.2987 1.2987 1.3079 1.3079 0.1752 1.0453 0.8033 0.8033 0.7431 0.7431
0.7724 0.7724 0.0320 0.4000 0.4000 0.4862 0.4862 0.2119 0.2119 0.0354
0.1123 0.1123 0.1754 0.6592 0.3677 0.3677 0.4731 0.4731 0.4867 0.2643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7337.42333170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.17451586
PAW double counting = 16150274.75492742-16149878.27541337
entropy T*S EENTRO = -0.02062466
eigenvalues EBANDS = -1035.54956131
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 377.00434418 eV
energy without entropy = 377.02496884 energy(sigma->0) = 377.01121907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1308
total energy-change (2. order) :-0.2217376E+03 (-0.2096883E+03)
number of electron 176.9452074 magnetization
augmentation part -1.7076691 magnetization
Broyden mixing:
rms(total) = 0.14466E+03 rms(broyden)= 0.14466E+03
rms(prec ) = 0.14471E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
2.4602 2.2016 2.2016 2.0501 2.0501 1.7761 1.5035 1.5035 1.1113 1.1113
1.4272 1.4272 1.3047 1.3047 0.2167 0.7629 0.7629 0.8364 0.8364 0.8389
0.7515 0.7515 0.0123 0.1790 0.1790 0.2673 0.2673 0.1126 0.1126 0.1104
0.4533 0.4533 0.3876 0.3876 0.6611 0.4508 0.4508 0.4898 0.4898 0.3088
0.3336
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7455.81725684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.43309250
PAW double counting = 18958519.75475697-18958123.96966546
entropy T*S EENTRO = 0.01858088
eigenvalues EBANDS = -1137.49661901
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.26672099 eV
energy without entropy = 155.24814011 energy(sigma->0) = 155.26052737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5223728E+03 (-0.6229624E+03)
number of electron 174.0236532 magnetization
augmentation part -1.8622347 magnetization
Broyden mixing:
rms(total) = 0.14024E+03 rms(broyden)= 0.14024E+03
rms(prec ) = 0.14027E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8401
2.4662 2.1372 2.1372 2.0187 2.0187 1.7629 1.5065 1.5065 1.4810 1.4810
1.0864 1.0864 1.3433 1.3433 0.2879 0.7540 0.7540 0.8562 0.7556 0.7556
0.7645 0.7645 0.7023 0.0440 0.0440 0.4942 0.4942 0.3662 0.3662 0.1789
0.1789 0.1155 0.1155 0.1126 0.2527 0.2527 0.4565 0.4565 0.3072 0.3072
0.4857 0.4857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7411.11519947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.86998712
PAW double counting = 17718368.99352734-17717973.45875299
entropy T*S EENTRO = -0.00031274
eigenvalues EBANDS = -1707.73915326
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.10607205 eV
energy without entropy = -367.10575931 energy(sigma->0) = -367.10596781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1228
total energy-change (2. order) :-0.7825734E+02 (-0.6798073E+03)
number of electron 173.3048186 magnetization
augmentation part -1.5414914 magnetization
Broyden mixing:
rms(total) = 0.13435E+03 rms(broyden)= 0.13435E+03
rms(prec ) = 0.13438E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8255
2.4611 2.1799 2.1799 2.0100 2.0100 1.8191 1.4743 1.4743 1.4518 1.4518
1.0897 1.0897 1.3214 1.3214 0.2820 0.8960 0.8960 0.7319 0.7319 0.7391
0.7391 0.1136 0.6767 0.6767 0.5047 0.5047 0.5305 0.5305 0.0309 0.0309
0.2084 0.2084 0.3462 0.3462 0.0948 0.0948 0.1502 0.2850 0.2850 0.2727
0.2963 0.4785 0.4785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7398.53957114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.48722903
PAW double counting = 17301898.15138829-17301502.93439934
entropy T*S EENTRO = 0.00145687
eigenvalues EBANDS = -1791.87334514
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.36340948 eV
energy without entropy = -445.36486635 energy(sigma->0) = -445.36389511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) : 0.2448824E+03 (-0.5117372E+03)
number of electron 172.8704093 magnetization
augmentation part -1.5367038 magnetization
Broyden mixing:
rms(total) = 0.12167E+03 rms(broyden)= 0.12167E+03
rms(prec ) = 0.12170E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8112
2.4613 2.2166 2.2166 2.0383 2.0383 1.8298 1.0972 1.0972 1.4986 1.4986
1.4473 1.4473 1.3180 1.3180 0.8705 0.7143 0.7143 0.7649 0.7649 0.7847
0.7847 0.6705 0.1201 0.1201 0.0837 0.0837 0.5138 0.5138 0.3492 0.3492
0.2298 0.2298 0.3074 0.3074 0.0354 0.0572 0.1334 0.1053 0.4874 0.4874
0.3194 0.3194 0.4559 0.4938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7396.42290816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.87796211
PAW double counting = 17300486.48775255-17300091.25928897
entropy T*S EENTRO = 0.00339779
eigenvalues EBANDS = -1547.51177308
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -200.48102582 eV
energy without entropy = -200.48442361 energy(sigma->0) = -200.48215841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.6115331E+03 (-0.1299724E+04)
number of electron 172.1572259 magnetization
augmentation part -1.7012642 magnetization
Broyden mixing:
rms(total) = 0.97400E+02 rms(broyden)= 0.97400E+02
rms(prec ) = 0.97433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7547
2.5182 2.2504 1.9148 1.9148 1.8653 1.7734 1.3537 1.3537 1.2253 1.2253
0.9228 0.9228 0.9320 0.9320 0.9244 0.7217 0.7217 0.4728 0.4728 0.6422
0.6422 0.5671 0.5150 0.1120 0.2580 0.2580 0.0697 0.0697 0.3342 0.3342
0.0112 0.0520 0.1525 0.1525 0.3819 0.3819 0.1101 0.1640 0.3444 0.2184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7367.51318785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 95.60723136
PAW double counting = 17131598.93422553-17131203.54091178
entropy T*S EENTRO = 0.02627162
eigenvalues EBANDS = -2185.87158531
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812.01412449 eV
energy without entropy = -812.04039611 energy(sigma->0) = -812.02288169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2245990E+04 (-0.2698053E+04)
number of electron 177.7454702 magnetization
augmentation part -0.3740234 magnetization
Broyden mixing:
rms(total) = 0.86572E+02 rms(broyden)= 0.86572E+02
rms(prec ) = 0.86661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7484
2.5173 2.2459 1.9214 1.9214 1.8350 1.7775 1.3434 1.3434 1.2945 1.2945
0.9351 0.9351 1.0032 0.8787 0.8787 0.7288 0.7288 0.4889 0.4889 0.6467
0.6467 0.3031 0.3031 0.0848 0.0848 0.0979 0.0979 0.2465 0.2465 0.5763
0.5063 0.5063 0.0044 0.0519 0.3691 0.3691 0.1463 0.1463 0.1643 0.2635
0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7182.95638546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.13856367
PAW double counting = 15195707.79020554-15195311.33948897
entropy T*S EENTRO = -0.00990748
eigenvalues EBANDS = -4607.97079861
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3058.00397935 eV
energy without entropy = -3057.99407188 energy(sigma->0) = -3058.00067686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.9120179E+05 (-0.9476488E+05)
number of electron 175.9053103 magnetization
augmentation part 0.1051193 magnetization
Broyden mixing:
rms(total) = 0.10215E+03 rms(broyden)= 0.10215E+03
rms(prec ) = 0.10222E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7347
2.5246 2.2411 1.9776 1.9776 1.8286 1.8286 1.3243 1.3243 1.2508 1.2508
0.9917 0.9917 0.8781 0.8781 0.8342 0.7266 0.7266 0.5231 0.5231 0.6393
0.6393 0.5795 0.5078 0.5078 0.2886 0.2886 0.1086 0.1086 0.3026 0.3026
0.3762 0.3762 0.0906 0.0906 0.0253 0.0014 0.0615 0.2872 0.2466 0.1134
0.1383 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7174.42978214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.17646387
PAW double counting = 15041642.76213791-15041246.18889530
entropy T*S EENTRO = -0.00275891
eigenvalues EBANDS = -95830.45176802
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94259.79077064 eV
energy without entropy = -94259.78801172 energy(sigma->0) = -94259.78985100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.9335422E+05 (-0.1030803E+04)
number of electron 174.9750719 magnetization
augmentation part 0.5124074 magnetization
Broyden mixing:
rms(total) = 0.54348E+02 rms(broyden)= 0.54347E+02
rms(prec ) = 0.54492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7220
2.5246 2.2148 1.9979 1.9979 1.8258 1.8258 1.3194 1.3194 1.2516 1.2516
0.9937 0.9937 0.8842 0.8842 0.7574 0.7574 0.7642 0.5242 0.5242 0.6935
0.6015 0.6015 0.5177 0.5177 0.3004 0.3004 0.1321 0.1321 0.3020 0.3020
0.3648 0.3648 0.0843 0.0843 0.0291 0.0016 0.0613 0.0613 0.1143 0.1693
0.1693 0.2850 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7177.28370426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.16532892
PAW double counting = 15124996.23088192-15124599.55742050
entropy T*S EENTRO = 0.00495751
eigenvalues EBANDS = -2469.47934895
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -905.57547340 eV
energy without entropy = -905.58043091 energy(sigma->0) = -905.57712591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.4660119E+03 (-0.4544043E+03)
number of electron 176.0373379 magnetization
augmentation part 0.3886295 magnetization
Broyden mixing:
rms(total) = 0.44165E+02 rms(broyden)= 0.44165E+02
rms(prec ) = 0.44393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7230
2.5426 2.3287 2.0345 2.0345 1.7755 1.7755 1.3484 1.3484 1.2353 1.2353
0.9891 0.9891 0.8450 0.8450 0.8378 0.8378 0.8306 0.5636 0.5636 0.6196
0.6196 0.1426 0.1426 0.3112 0.3112 0.5910 0.5169 0.5169 0.3001 0.3001
0.0737 0.0737 0.0305 0.0020 0.3772 0.3772 0.0617 0.2517 0.2517 0.3230
0.1212 0.1212 0.1783 0.2367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7184.86996735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.86989628
PAW double counting = 15048530.84912776-15048134.64662852
entropy T*S EENTRO = -0.00080610
eigenvalues EBANDS = -1994.10902549
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -439.56357147 eV
energy without entropy = -439.56276537 energy(sigma->0) = -439.56330277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.8054421E+04 (-0.2495327E+04)
number of electron 175.4874160 magnetization
augmentation part -0.9662494 magnetization
Broyden mixing:
rms(total) = 0.74554E+02 rms(broyden)= 0.74554E+02
rms(prec ) = 0.74590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.4435 2.0748 2.0748 1.9688 1.5891 1.5891 1.2877 1.2877 1.0082 1.0082
0.9672 0.9672 0.8109 0.8109 0.6646 0.6646 0.6209 0.6209 0.3845 0.3845
0.3897 0.3897 0.4547 0.4547 0.1138 0.1138 0.3643 0.2778 0.2778 0.0481
0.0481 0.0553 0.0553 0.0070 0.2206 0.2206 0.2313 0.1233 0.1233 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7243.10476717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.73817770
PAW double counting = 14550729.66267014-14550332.74328176
entropy T*S EENTRO = -0.03250106
eigenvalues EBANDS = -9994.84863731
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8493.98450751 eV
energy without entropy = -8493.95200645 energy(sigma->0) = -8493.97367383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.7538572E+04 (-0.1643315E+05)
number of electron 173.2059526 magnetization
augmentation part -1.7269968 magnetization
Broyden mixing:
rms(total) = 0.11729E+03 rms(broyden)= 0.11729E+03
rms(prec ) = 0.11731E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.4431 2.0991 2.0991 1.9459 1.6076 1.6076 1.2866 1.2866 1.0217 1.0217
0.9535 0.9535 0.8028 0.8028 0.6851 0.6851 0.6743 0.1584 0.1584 0.5611
0.3911 0.3911 0.3580 0.3580 0.4644 0.4644 0.3475 0.3475 0.3564 0.2386
0.2386 0.0509 0.0509 0.0195 0.0121 0.0354 0.0354 0.1347 0.1347 0.1142
0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7354.71979860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.45042280
PAW double counting = 15731039.55164509-15730643.29502674
entropy T*S EENTRO = 0.02199559
eigenvalues EBANDS = -17424.90981266
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16032.55674257 eV
energy without entropy = -16032.57873816 energy(sigma->0) = -16032.56407444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2094854E+04 (-0.6364193E+04)
number of electron 170.2390721 magnetization
augmentation part -2.2867180 magnetization
Broyden mixing:
rms(total) = 0.17024E+03 rms(broyden)= 0.17024E+03
rms(prec ) = 0.17026E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
2.4419 2.1006 2.1006 1.8496 1.6073 1.6073 1.2788 1.2788 1.0299 1.0299
0.9249 0.9249 0.8187 0.8187 0.7287 0.7287 0.6023 0.6023 0.1428 0.1428
0.3886 0.3886 0.3618 0.3618 0.4578 0.4578 0.3464 0.3464 0.3601 0.0726
0.2567 0.2567 0.0202 0.0202 0.0590 0.0590 0.0348 0.0431 0.0787 0.1465
0.1465 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7312.77011895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 93.65174219
PAW double counting = 15160519.60481343-15160122.94194103
entropy T*S EENTRO = -0.03271243
eigenvalues EBANDS = -19555.26673327
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18127.41111810 eV
energy without entropy = -18127.37840568 energy(sigma->0) = -18127.40021396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.2556159E+05 (-0.2951874E+05)
number of electron 172.1643305 magnetization
augmentation part -1.4182315 magnetization
Broyden mixing:
rms(total) = 0.17210E+03 rms(broyden)= 0.17210E+03
rms(prec ) = 0.17211E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6447
2.4513 2.0736 2.0736 1.9383 1.5933 1.5933 1.2811 1.2811 0.9742 0.9742
0.9661 0.9661 0.8007 0.8007 0.7063 0.7063 0.6604 0.5499 0.3907 0.3907
0.4753 0.4753 0.3754 0.3754 0.3435 0.3435 0.3577 0.1456 0.1456 0.2565
0.2565 0.2257 0.0711 0.0711 0.1586 0.1586 0.0217 0.0217 0.0702 0.0702
0.0489 0.0489 0.0350
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7305.92615331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.99075498
PAW double counting = 15055679.06469701-15055282.19103002
entropy T*S EENTRO = 0.01929647
eigenvalues EBANDS = -45117.30209536
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43689.00069829 eV
energy without entropy = -43689.01999476 energy(sigma->0) = -43689.00713044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.4939677E+06 (-0.5152669E+06)
number of electron 173.9047075 magnetization
augmentation part -3.3867943 magnetization
Broyden mixing:
rms(total) = 0.45788E+03 rms(broyden)= 0.45788E+03
rms(prec ) = 0.45789E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.4630 2.1004 2.1004 1.7244 1.6133 1.6133 1.4755 1.1299 1.0084 1.0084
0.9318 0.9318 0.8187 0.8187 0.7115 0.7115 0.6894 0.5618 0.3737 0.3737
0.3736 0.3736 0.4439 0.4439 0.3408 0.3408 0.3863 0.1541 0.1541 0.2835
0.2835 0.1344 0.1344 0.0813 0.2146 0.1601 0.1601 0.1043 0.0206 0.0206
0.0322 0.0322 0.0508 0.0157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7303.10871431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.96826548
PAW double counting = 15053165.97351233-15052769.12465906
entropy T*S EENTRO = -0.01373925
eigenvalues EBANDS = -539091.69669193
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -537656.65819480 eV
energy without entropy = -537656.64445555 energy(sigma->0) = -537656.65361505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3990522E+06 (-0.1129400E+06)
number of electron 171.4969423 magnetization
augmentation part -3.4692007 magnetization
Broyden mixing:
rms(total) = 0.48571E+03 rms(broyden)= 0.48571E+03
rms(prec ) = 0.48572E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5950
2.4377 2.1053 2.1053 1.6054 1.6054 1.5544 0.9915 0.9915 1.0498 0.9230
0.7978 0.7978 0.6026 0.6026 0.5928 0.5928 0.1444 0.1444 0.3570 0.3570
0.4035 0.4035 0.3719 0.1971 0.1971 0.2585 0.2585 0.3185 0.1671 0.1671
0.2019 0.2019 0.0779 0.0484 0.0484 0.0506 0.0273 0.0273 0.0114 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7291.11416362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.21975492
PAW double counting = 14931956.67549404-14931559.76647664
entropy T*S EENTRO = 0.00904699
eigenvalues EBANDS = -140054.86859806
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138604.50111041 eV
energy without entropy = -138604.51015740 energy(sigma->0) = -138604.50412608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1039342E+06 (-0.2378379E+06)
number of electron 171.4723347 magnetization
augmentation part -5.0740678 magnetization
Broyden mixing:
rms(total) = 0.79670E+03 rms(broyden)= 0.79670E+03
rms(prec ) = 0.79671E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
2.4484 2.1075 2.1075 1.6095 1.6095 1.5877 1.0063 1.0063 1.0525 0.9224
0.8115 0.8115 0.6087 0.6087 0.5952 0.5952 0.3650 0.3650 0.4055 0.4055
0.3721 0.3230 0.2392 0.2392 0.2263 0.2263 0.1843 0.1843 0.1601 0.1601
0.1149 0.1149 0.0773 0.0773 0.0736 0.0526 0.0269 0.0136 0.0166 0.0166
0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7287.21298632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.36462919
PAW double counting = 14716567.02865512-14716169.61478611
entropy T*S EENTRO = -0.00482124
eigenvalues EBANDS = -243985.63888449
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242538.73436191 eV
energy without entropy = -242538.72954067 energy(sigma->0) = -242538.73275483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.7660581E+05 (-0.1355958E+06)
number of electron 168.6086555 magnetization
augmentation part -5.4103160 magnetization
Broyden mixing:
rms(total) = 0.91985E+03 rms(broyden)= 0.91985E+03
rms(prec ) = 0.91986E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5705
2.4742 2.0997 2.0997 1.6012 1.6012 1.6072 0.9986 0.9986 1.0307 0.9432
0.8045 0.8045 0.6280 0.6280 0.5905 0.5905 0.4065 0.4065 0.3694 0.3694
0.3492 0.3225 0.1460 0.2279 0.2279 0.2133 0.2133 0.1987 0.1987 0.1611
0.1611 0.0933 0.0739 0.0739 0.0659 0.0467 0.0512 0.0137 0.0226 0.0226
0.0118 0.0118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7281.56864198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.12592392
PAW double counting = 14685711.58183206-14685314.32108251
entropy T*S EENTRO = 0.01777046
eigenvalues EBANDS = -167385.10421245
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165932.92457856 eV
energy without entropy = -165932.94234902 energy(sigma->0) = -165932.93050204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) :-0.4842071E+05 (-0.2101203E+06)
number of electron 173.1290833 magnetization
augmentation part -5.2921897 magnetization
Broyden mixing:
rms(total) = 0.92505E+03 rms(broyden)= 0.92505E+03
rms(prec ) = 0.92506E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5583
2.4538 2.1285 2.1285 1.5978 1.5978 1.5660 0.9700 0.9700 1.0552 0.9331
0.8159 0.8159 0.6326 0.6326 0.5960 0.5960 0.3691 0.3691 0.3995 0.3995
0.3354 0.3354 0.2548 0.2548 0.1476 0.2222 0.2222 0.2049 0.2049 0.1428
0.1428 0.0941 0.0649 0.0655 0.0655 0.0375 0.0375 0.0136 0.0231 0.0231
0.0062 0.0403 0.0403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7292.56534906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.74432443
PAW double counting = 14747761.69271477-14747364.45929055
entropy T*S EENTRO = 0.00220775
eigenvalues EBANDS = -215789.39685550
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -214353.63841621 eV
energy without entropy = -214353.64062397 energy(sigma->0) = -214353.63915213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.9583627E+05 (-0.1023950E+06)
number of electron 168.9717878 magnetization
augmentation part -5.1399798 magnetization
Broyden mixing:
rms(total) = 0.82087E+03 rms(broyden)= 0.82087E+03
rms(prec ) = 0.82087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5458
2.4265 2.1671 2.1671 1.5781 1.5781 1.4801 0.9619 0.9619 1.0784 0.9333
0.8047 0.8047 0.6088 0.6088 0.6059 0.6059 0.3749 0.3749 0.3789 0.3789
0.3462 0.3462 0.2970 0.2970 0.2259 0.2259 0.1971 0.1971 0.1338 0.1338
0.1381 0.1381 0.0628 0.0543 0.0543 0.0472 0.0472 0.0601 0.0360 0.0360
0.0285 0.0184 0.0085 0.0085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7280.17173911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 89.77824620
PAW double counting = 14672532.32569008-14672134.94437353
entropy T*S EENTRO = -0.02108995
eigenvalues EBANDS = -119974.67778218
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118517.36721654 eV
energy without entropy = -118517.34612659 energy(sigma->0) = -118517.36018655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.2555278E+05 (-0.1001022E+06)
number of electron 169.7766753 magnetization
augmentation part -4.6828100 magnetization
Broyden mixing:
rms(total) = 0.73190E+03 rms(broyden)= 0.73190E+03
rms(prec ) = 0.73191E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4546
2.0607 2.0607 1.4093 1.4093 1.1535 0.9915 0.9062 0.9062 0.6926 0.6926
0.5945 0.5945 0.5371 0.4729 0.4729 0.2963 0.2963 0.3293 0.3293 0.3264
0.1966 0.2220 0.1894 0.1894 0.1272 0.1272 0.1005 0.1005 0.0883 0.0754
0.0432 0.0360 0.0360 0.0258 0.0133 0.0048 0.0243 0.0243 0.0148 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7273.65613117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.49318511
PAW double counting = 14655324.28640452-14654926.73576987
entropy T*S EENTRO = -0.01339782
eigenvalues EBANDS = -145524.86438055
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144070.14625784 eV
energy without entropy = -144070.13286002 energy(sigma->0) = -144070.14179190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1386489E+05 (-0.1493525E+06)
number of electron 168.1284825 magnetization
augmentation part -4.0669435 magnetization
Broyden mixing:
rms(total) = 0.68223E+03 rms(broyden)= 0.68223E+03
rms(prec ) = 0.68224E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4477
2.0738 2.0738 1.4118 1.4118 1.1671 0.9743 0.9301 0.9301 0.6929 0.6929
0.6038 0.6038 0.5311 0.4694 0.4694 0.2925 0.2925 0.3313 0.3313 0.3294
0.1964 0.2432 0.1932 0.1932 0.1336 0.1336 0.1013 0.1013 0.0881 0.0612
0.0469 0.0386 0.0386 0.0363 0.0363 0.0263 0.0263 0.0188 0.0056 0.0129
0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7269.63981136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.62791037
PAW double counting = 14516588.95069613-14516191.55286485
entropy T*S EENTRO = -0.01410037
eigenvalues EBANDS = -159394.74879540
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -157935.03313353 eV
energy without entropy = -157935.01903316 energy(sigma->0) = -157935.02843341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2402679E+06 (-0.3341556E+06)
number of electron 169.0946624 magnetization
augmentation part -5.2818188 magnetization
Broyden mixing:
rms(total) = 0.92270E+03 rms(broyden)= 0.92270E+03
rms(prec ) = 0.92272E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4375
2.0769 2.0769 1.4114 1.4114 1.1746 0.9331 0.9331 0.9756 0.6933 0.6933
0.6018 0.6018 0.5284 0.4686 0.4686 0.3386 0.3271 0.3271 0.2922 0.2922
0.1957 0.2458 0.1913 0.1913 0.1320 0.1320 0.1018 0.1018 0.0812 0.0603
0.0476 0.0384 0.0384 0.0373 0.0373 0.0266 0.0266 0.0164 0.0164 0.0132
0.0132 0.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 1222.70990818
-Hartree energ DENC = -7270.44677319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.82775597
PAW double counting = 14503141.34587157-14502743.68747905
entropy T*S EENTRO = -0.01154700
eigenvalues EBANDS = -399658.30997964
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398202.93831939 eV
energy without entropy = -398202.92677239 energy(sigma->0) = -398202.93447039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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