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 21:10:46
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 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 0.984 0.669 0.942- 34 0.77 8 1.79
2 0.779 0.935 0.236- 44 1.13
3 0.614 0.009 0.908- 30 2.12 7 2.31
4 0.293 0.635 0.705- 8 2.41 9 2.49
5 0.184 0.209 0.435- 20 2.51 13 2.66
6 0.831 0.829 0.201- 28 1.22 31 1.80 24 2.54
7 0.812 0.064 0.104- 3 2.31
8 0.086 0.607 0.014- 1 1.79 29 1.80 19 2.13 4 2.41
9 0.427 0.673 0.325- 11 2.37 4 2.49
10 0.948 0.334 0.338- 12 1.33 17 2.16
11 0.682 0.680 0.571- 38 1.43 23 1.79 9 2.37
12 0.106 0.345 0.252- 17 1.29 10 1.33 22 1.92 25 2.27
13 0.348 0.175 0.835- 26 2.06 20 2.10 5 2.66
14 0.410 0.530 0.329- 33 1.74 19 2.41
15 0.067 0.021 0.405-
16 0.503 0.796 0.951- 41 1.18 24 2.58
17 0.110 0.341 0.014- 12 1.29 10 2.16 22 2.45
18 0.691 0.189 0.130- 32 1.73
19 0.173 0.527 0.037- 29 1.89 8 2.13 14 2.41
20 0.233 0.118 0.602- 26 1.22 13 2.10 27 2.20 5 2.51
21 0.622 0.279 0.778-
22 0.323 0.382 0.291- 25 0.59 12 1.92 17 2.45
23 0.770 0.632 0.360- 11 1.79
24 0.579 0.781 0.409- 6 2.54 16 2.58
25 0.329 0.399 0.365- 22 0.59 12 2.27
26 0.213 0.104 0.816- 40 1.22 20 1.22 13 2.06
27 0.996 0.084 0.770- 40 1.01 20 2.20
28 0.945 0.809 0.326- 6 1.22 31 1.55
29 0.966 0.552 0.888- 8 1.80 19 1.89
30 0.423 0.042 0.669- 3 2.12
31 0.057 0.847 0.169- 28 1.55 6 1.80
32 0.856 0.205 0.927- 18 1.73
33 0.409 0.588 0.155- 14 1.74
34 0.966 0.692 0.852- 1 0.77
35 0.563 0.648 0.007-
36 0.832 0.725 0.428-
37 0.980 0.491 0.328-
38 0.862 0.693 0.606- 11 1.43
39 0.282 0.814 0.731-
40 0.080 0.088 0.912- 27 1.01 26 1.22
41 0.517 0.758 0.831- 16 1.18
42 0.054 0.218 0.789-
43 0.229 0.821 0.085-
44 0.661 0.927 0.356- 2 1.13
-----------------------------------------------------------------------------
| |
| 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)
0.984385980 0.668867790 0.941772720
0.779111220 0.934884260 0.236478400
0.614172260 0.009404580 0.907704400
0.292795620 0.634923070 0.704594230
0.183796650 0.209490850 0.435153820
0.830672830 0.828665010 0.201497610
0.812311040 0.064072850 0.104157840
0.086148790 0.607015430 0.013648460
0.426780010 0.673064410 0.325128600
0.947620430 0.334124860 0.337742300
0.682278490 0.679623250 0.571175510
0.106034880 0.344947650 0.252209880
0.348318490 0.174527070 0.834978090
0.409946880 0.530269190 0.329298850
0.066801550 0.020945730 0.404740360
0.503336980 0.796369880 0.950876430
0.109815400 0.341346950 0.014499220
0.690601550 0.188707810 0.129613620
0.172509070 0.527428540 0.037117630
0.232592250 0.118339280 0.601657840
0.622050370 0.279328270 0.778406840
0.323145040 0.382186260 0.291323430
0.769999670 0.632486510 0.359953040
0.578634120 0.780944100 0.409282920
0.329074670 0.398918160 0.365336000
0.213199260 0.104364030 0.815510770
0.996044580 0.084386720 0.769977410
0.945228840 0.808774230 0.325691840
0.965537610 0.552344960 0.887512630
0.423039120 0.041657220 0.668573710
0.057031410 0.846964460 0.168739590
0.856439000 0.205240630 0.927255720
0.408616710 0.588209390 0.155329620
0.966183530 0.691688710 0.851826290
0.563254100 0.647918710 0.007237030
0.831957070 0.724959170 0.428201560
0.980028770 0.491292040 0.328254020
0.861713510 0.692671810 0.606090250
0.281826490 0.814198830 0.731029040
0.080115860 0.088176470 0.911792350
0.517446510 0.757935790 0.830684790
0.054272310 0.218418250 0.789372530
0.228864780 0.820694030 0.084985090
0.660680410 0.927027870 0.356414550
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)
0.98438598 0.66886779 0.94177272
0.77911122 0.93488426 0.23647840
0.61417226 0.00940458 0.90770440
0.29279562 0.63492307 0.70459423
0.18379665 0.20949085 0.43515382
0.83067283 0.82866501 0.20149761
0.81231104 0.06407285 0.10415784
0.08614879 0.60701543 0.01364846
0.42678001 0.67306441 0.32512860
0.94762043 0.33412486 0.33774230
0.68227849 0.67962325 0.57117551
0.10603488 0.34494765 0.25220988
0.34831849 0.17452707 0.83497809
0.40994688 0.53026919 0.32929885
0.06680155 0.02094573 0.40474036
0.50333698 0.79636988 0.95087643
0.10981540 0.34134695 0.01449922
0.69060155 0.18870781 0.12961362
0.17250907 0.52742854 0.03711763
0.23259225 0.11833928 0.60165784
0.62205037 0.27932827 0.77840684
0.32314504 0.38218626 0.29132343
0.76999967 0.63248651 0.35995304
0.57863412 0.78094410 0.40928292
0.32907467 0.39891816 0.36533600
0.21319926 0.10436403 0.81551077
0.99604458 0.08438672 0.76997741
0.94522884 0.80877423 0.32569184
0.96553761 0.55234496 0.88751263
0.42303912 0.04165722 0.66857371
0.05703141 0.84696446 0.16873959
0.85643900 0.20524063 0.92725572
0.40861671 0.58820939 0.15532962
0.96618353 0.69168871 0.85182629
0.56325410 0.64791871 0.00723703
0.83195707 0.72495917 0.42820156
0.98002877 0.49129204 0.32825402
0.86171351 0.69267181 0.60609025
0.28182649 0.81419883 0.73102904
0.08011586 0.08817647 0.91179235
0.51744651 0.75793579 0.83068479
0.05427231 0.21841825 0.78937253
0.22886478 0.82069403 0.08498509
0.66068041 0.92702787 0.35641455
position of ions in cartesian coordinates (Angst):
7.54344820 16.93987942 5.10311791
5.97040719 23.67706575 1.28138895
4.70646345 0.23818227 4.91851429
2.24372212 16.08018866 3.81793543
1.40845211 5.30560717 2.35793754
6.36552896 20.98693578 1.09184099
6.22482073 1.62272181 0.56439280
0.66016679 15.37339418 0.07395595
3.27045789 17.04616386 1.76175159
7.26171012 8.46211303 1.83010056
5.22836830 17.21227435 3.09498875
0.81255589 8.73621317 1.36663202
2.66919942 4.42010748 4.52443733
3.14146394 13.42970356 1.78434863
0.51190696 0.53047575 2.19313826
3.85712161 20.16902285 5.15244755
0.84152639 8.64502113 0.07856591
5.29214874 4.77925174 0.70232825
1.32195425 13.35776069 0.20112670
1.78237767 2.99708427 3.26016122
4.76683419 7.07432363 4.21789866
2.47629276 9.67932566 1.57857388
5.90058447 16.01847985 1.95045234
4.43413112 19.77834647 2.21775271
2.52173210 10.10308110 1.97962061
1.63376725 2.64314430 4.41895112
7.63278922 2.13719495 4.17222269
7.24338312 20.48317790 1.76480357
7.39901126 13.98879893 4.80910256
3.24179108 1.05501909 3.62275356
0.43703740 21.45039131 0.91433740
6.56297770 5.19796524 5.02445566
3.13127071 14.89710865 0.84167374
7.40396101 17.51784661 4.61573149
4.31627249 16.40931883 0.03921479
6.37537022 18.36046093 2.32026582
7.51005847 12.44256046 1.77868708
6.60339680 17.54274479 3.28417881
2.15966458 20.62056241 3.96117589
0.61393585 2.23317491 4.94066538
3.96524435 19.19563340 4.50117352
0.41589414 5.53170428 4.27731767
1.75381370 20.78506114 0.46050276
5.06286005 23.47809324 1.93127857
--------------------------------------------------------------------------------------------------------
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 107430. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4314. 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 1108 (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 : 880
total energy-change (2. order) : 0.1262200E+04 (-0.5844678E+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 = -1827.16121907
-Hartree energ DENC = -4188.38591440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.36928032
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.02469957
eigenvalues EBANDS = -216.97263674
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1262.19992847 eV
energy without entropy = 1262.17522890 energy(sigma->0) = 1262.19169528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9866008E+03 (-0.9454563E+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 = -1827.16121907
-Hartree energ DENC = -4188.38591440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.36928032
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01884254
eigenvalues EBANDS = -1203.56761872
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.59908946 eV
energy without entropy = 275.58024692 energy(sigma->0) = 275.59280861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.1746573E+03 (-0.1692188E+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 = -1827.16121907
-Hartree energ DENC = -4188.38591440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.36928032
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01259877
eigenvalues EBANDS = -1378.21866363
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 100.94180078 eV
energy without entropy = 100.92920201 energy(sigma->0) = 100.93760119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1078328E+02 (-0.1040731E+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 = -1827.16121907
-Hartree energ DENC = -4188.38591440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.36928032
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00593433
eigenvalues EBANDS = -1388.98341502
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.15851629 eV
energy without entropy = 90.16445062 energy(sigma->0) = 90.16049440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3939910E+00 (-0.3886060E+00)
number of electron 167.9999932 magnetization
augmentation part 1.2961094 magnetization
Broyden mixing:
rms(total) = 0.78744E+02 rms(broyden)= 0.78744E+02
rms(prec ) = 0.78790E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4188.38591440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.36928032
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00920622
eigenvalues EBANDS = -1389.37413409
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.76452533 eV
energy without entropy = 89.77373155 energy(sigma->0) = 89.76759407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) : 0.1176582E+01 (-0.9376102E+02)
number of electron 167.9999950 magnetization
augmentation part -0.1130278 magnetization
Broyden mixing:
rms(total) = 0.15218E+02 rms(broyden)= 0.15217E+02
rms(prec ) = 0.16436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8656
0.8656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4563.40546330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.56755249
PAW double counting = 464043.82749844 -463632.72105903
entropy T*S EENTRO = -0.01516096
eigenvalues EBANDS = -1025.78496532
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.94110701 eV
energy without entropy = 90.95626797 energy(sigma->0) = 90.94616067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1580
total energy-change (2. order) :-0.4082498E+03 (-0.5661466E+03)
number of electron 167.9999999 magnetization
augmentation part -3.4004234 magnetization
Broyden mixing:
rms(total) = 0.26166E+02 rms(broyden)= 0.26165E+02
rms(prec ) = 0.30217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5667
0.8208 0.3126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4595.86718221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.24055108
PAW double counting = 368212.30932395 -367800.56453979
entropy T*S EENTRO = -0.02006885
eigenvalues EBANDS = -1398.87943738
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.30864849 eV
energy without entropy = -317.28857964 energy(sigma->0) = -317.30195887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.2233943E+03 (-0.9193618E+02)
number of electron 168.0000001 magnetization
augmentation part -2.6890399 magnetization
Broyden mixing:
rms(total) = 0.40908E+02 rms(broyden)= 0.40908E+02
rms(prec ) = 0.42657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4267
0.8242 0.2482 0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4514.70503165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.00284288
PAW double counting = 391159.39564610 -390747.24026587
entropy T*S EENTRO = 0.00393220
eigenvalues EBANDS = -1254.84416462
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.91433625 eV
energy without entropy = -93.91826845 energy(sigma->0) = -93.91564699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.1389551E+03 (-0.6229698E+02)
number of electron 168.0000001 magnetization
augmentation part -1.0459777 magnetization
Broyden mixing:
rms(total) = 0.50279E+02 rms(broyden)= 0.50279E+02
rms(prec ) = 0.50981E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4327
0.8309 0.3177 0.3177 0.2645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4403.70664844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.07570911
PAW double counting = 344460.39626974 -344046.94242215
entropy T*S EENTRO = -0.00045300
eigenvalues EBANDS = -1223.25440529
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.04075468 eV
energy without entropy = 45.04120768 energy(sigma->0) = 45.04090568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.3332439E+02 (-0.2715189E+02)
number of electron 167.9999993 magnetization
augmentation part -0.2355769 magnetization
Broyden mixing:
rms(total) = 0.54611E+02 rms(broyden)= 0.54611E+02
rms(prec ) = 0.55250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3411
0.8142 0.3030 0.3030 0.2385 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4407.91263337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.15479622
PAW double counting = 345508.97449734 -345095.56207673
entropy T*S EENTRO = 0.00021415
eigenvalues EBANDS = -1252.41113834
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.71636398 eV
energy without entropy = 11.71614983 energy(sigma->0) = 11.71629260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1774754E+01 (-0.2697937E+01)
number of electron 167.9999991 magnetization
augmentation part 0.0129367 magnetization
Broyden mixing:
rms(total) = 0.55733E+02 rms(broyden)= 0.55733E+02
rms(prec ) = 0.56357E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3735
0.8124 0.3775 0.3775 0.2669 0.2669 0.1399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4391.62347935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.32156364
PAW double counting = 339068.03374944 -338654.22033749
entropy T*S EENTRO = 0.01425162
eigenvalues EBANDS = -1270.05684242
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 9.94161014 eV
energy without entropy = 9.92735852 energy(sigma->0) = 9.93685960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.6892272E+01 (-0.9482396E+01)
number of electron 168.0000005 magnetization
augmentation part -1.3320394 magnetization
Broyden mixing:
rms(total) = 0.55094E+02 rms(broyden)= 0.55094E+02
rms(prec ) = 0.55717E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4505
0.8124 0.4485 0.5010 0.5010 0.3866 0.3866 0.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4422.37469454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.79679015
PAW double counting = 347580.64926994 -347167.90828634
entropy T*S EENTRO = 0.00959518
eigenvalues EBANDS = -1233.81149691
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.83388219 eV
energy without entropy = 16.82428701 energy(sigma->0) = 16.83068380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.1182761E+03 (-0.1140637E+02)
number of electron 167.9999953 magnetization
augmentation part 0.4012277 magnetization
Broyden mixing:
rms(total) = 0.39656E+02 rms(broyden)= 0.39656E+02
rms(prec ) = 0.39808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4365
0.8102 0.4918 0.5520 0.5520 0.3950 0.3950 0.1157 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4392.71170661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.87955347
PAW double counting = 374133.72309559 -373720.33375187
entropy T*S EENTRO = -0.04069804
eigenvalues EBANDS = -1144.87918045
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.11001678 eV
energy without entropy = 135.15071482 energy(sigma->0) = 135.12358280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.2001919E+01 (-0.7884892E+01)
number of electron 167.9999960 magnetization
augmentation part 0.6621023 magnetization
Broyden mixing:
rms(total) = 0.34698E+02 rms(broyden)= 0.34698E+02
rms(prec ) = 0.34817E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5223
0.5704 0.6449 0.6449 0.7075 0.6087 0.6087 0.3994 0.3994 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4384.32681479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.64222928
PAW double counting = 371914.91807094 -371501.12138824
entropy T*S EENTRO = 0.03505980
eigenvalues EBANDS = -1151.50792568
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.11193599 eV
energy without entropy = 137.07687620 energy(sigma->0) = 137.10024939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.1130740E+03 (-0.5147573E+02)
number of electron 167.9999944 magnetization
augmentation part 1.5108006 magnetization
Broyden mixing:
rms(total) = 0.31277E+02 rms(broyden)= 0.31277E+02
rms(prec ) = 0.32035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
0.5777 0.6469 0.6469 0.7221 0.6010 0.6010 0.3858 0.3858 0.1167 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4268.71028672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.85468135
PAW double counting = 330708.85780384 -330293.19925252
entropy T*S EENTRO = 0.00740098
eigenvalues EBANDS = -1379.24514740
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.03790423 eV
energy without entropy = 24.03050326 energy(sigma->0) = 24.03543724
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5682851E+02 (-0.2219210E+02)
number of electron 167.9999940 magnetization
augmentation part 1.7450625 magnetization
Broyden mixing:
rms(total) = 0.27300E+02 rms(broyden)= 0.27300E+02
rms(prec ) = 0.28540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4923
0.5808 0.6509 0.6509 0.6613 0.4363 0.4363 0.5318 0.5318 0.4094 0.4094
0.1167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4237.01523528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.63197089
PAW double counting = 334257.26874558 -333841.29916979
entropy T*S EENTRO = 0.00539304
eigenvalues EBANDS = -1466.85501137
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -32.79060224 eV
energy without entropy = -32.79599528 energy(sigma->0) = -32.79239992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.2978542E+02 (-0.7423562E+01)
number of electron 167.9999941 magnetization
augmentation part 2.5155437 magnetization
Broyden mixing:
rms(total) = 0.27922E+02 rms(broyden)= 0.27922E+02
rms(prec ) = 0.28833E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
0.5854 0.7501 0.7501 0.6121 0.6121 0.7111 0.5290 0.5290 0.3873 0.3873
0.1167 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4220.75142598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.64843386
PAW double counting = 323489.55373602 -323073.90707913
entropy T*S EENTRO = 0.00859427
eigenvalues EBANDS = -1452.03014491
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3.00518117 eV
energy without entropy = -3.01377544 energy(sigma->0) = -3.00804592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.4774496E+02 (-0.3459861E+01)
number of electron 167.9999941 magnetization
augmentation part 2.2188654 magnetization
Broyden mixing:
rms(total) = 0.28174E+02 rms(broyden)= 0.28174E+02
rms(prec ) = 0.28796E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5641
1.0432 1.0432 0.5898 0.6354 0.6354 0.6801 0.5382 0.5382 0.1167 0.3668
0.3668 0.3899 0.3899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4252.43709093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.56853705
PAW double counting = 306367.88168976 -305953.05262262
entropy T*S EENTRO = -0.01776049
eigenvalues EBANDS = -1372.67567581
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 44.73978166 eV
energy without entropy = 44.75754215 energy(sigma->0) = 44.74570182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1733194E+01 (-0.2307553E+01)
number of electron 167.9999944 magnetization
augmentation part 2.1103053 magnetization
Broyden mixing:
rms(total) = 0.34793E+02 rms(broyden)= 0.34793E+02
rms(prec ) = 0.35181E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5976
1.3100 1.3100 0.5919 0.6433 0.6433 0.7214 0.5695 0.5695 0.4177 0.4177
0.3817 0.3817 0.1167 0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4228.65245786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.02692310
PAW double counting = 274235.57125785 -273821.19095423
entropy T*S EENTRO = -0.01905907
eigenvalues EBANDS = -1393.73543847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.47297602 eV
energy without entropy = 46.49203509 energy(sigma->0) = 46.47932904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.6589544E+02 (-0.5338587E+01)
number of electron 167.9999951 magnetization
augmentation part 2.6941044 magnetization
Broyden mixing:
rms(total) = 0.44245E+02 rms(broyden)= 0.44245E+02
rms(prec ) = 0.44685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5744
1.3876 1.3876 0.5922 0.6433 0.6433 0.7296 0.5613 0.5613 0.4238 0.4238
0.3796 0.3796 0.2669 0.1167 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4133.20880388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.18192708
PAW double counting = 217492.68973923 -217078.11748924
entropy T*S EENTRO = -0.00171940
eigenvalues EBANDS = -1553.43882666
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.42246816 eV
energy without entropy = -19.42074877 energy(sigma->0) = -19.42189503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1530961E+02 (-0.1212405E+01)
number of electron 167.9999954 magnetization
augmentation part 2.8640139 magnetization
Broyden mixing:
rms(total) = 0.44689E+02 rms(broyden)= 0.44689E+02
rms(prec ) = 0.45144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5578
1.4068 1.4068 0.5924 0.6429 0.6429 0.7243 0.5534 0.5534 0.4085 0.4085
0.3797 0.3797 0.1167 0.2648 0.2220 0.2220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4116.32130562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.87024626
PAW double counting = 209997.18477481 -209582.56449638
entropy T*S EENTRO = 0.00411668
eigenvalues EBANDS = -1585.37811644
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.73207600 eV
energy without entropy = -34.73619268 energy(sigma->0) = -34.73344822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1405477E+02 (-0.3536044E+00)
number of electron 167.9999954 magnetization
augmentation part 2.9313610 magnetization
Broyden mixing:
rms(total) = 0.45695E+02 rms(broyden)= 0.45695E+02
rms(prec ) = 0.46182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5670
1.3570 1.3570 0.6461 0.6461 0.5880 0.5252 0.7290 0.5731 0.5731 0.4277
0.4277 0.3642 0.3642 0.3522 0.3522 0.1167 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4104.57409891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.56732889
PAW double counting = 206177.30815386 -205762.53277843
entropy T*S EENTRO = -0.00741359
eigenvalues EBANDS = -1611.02074038
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.78684386 eV
energy without entropy = -48.77943027 energy(sigma->0) = -48.78437266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1417000E+02 (-0.2541395E+00)
number of electron 167.9999953 magnetization
augmentation part 2.8642529 magnetization
Broyden mixing:
rms(total) = 0.43793E+02 rms(broyden)= 0.43793E+02
rms(prec ) = 0.44274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6163
1.4933 1.4933 0.5931 0.7835 0.7835 0.6556 0.6556 0.7473 0.6246 0.6246
0.4272 0.4272 0.1167 0.3921 0.3921 0.3346 0.3346 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4120.83817784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.05689810
PAW double counting = 212901.53409854 -212486.91285023
entropy T*S EENTRO = 0.02315974
eigenvalues EBANDS = -1580.95268000
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34.61684699 eV
energy without entropy = -34.64000673 energy(sigma->0) = -34.62456690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.1168115E+03 (-0.4873715E+01)
number of electron 167.9999950 magnetization
augmentation part 3.4044066 magnetization
Broyden mixing:
rms(total) = 0.48418E+02 rms(broyden)= 0.48418E+02
rms(prec ) = 0.49118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6885
1.8863 1.8863 1.0518 1.0518 0.5933 0.6516 0.6516 0.6677 0.6677 0.7220
0.5364 0.4520 0.4520 0.4120 0.4120 0.1167 0.3522 0.3113 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4026.36481126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.67469972
PAW double counting = 191705.15069346 -191289.58939915
entropy T*S EENTRO = 0.01218535
eigenvalues EBANDS = -1790.78441800
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.42834516 eV
energy without entropy = -151.44053051 energy(sigma->0) = -151.43240694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.2853737E+03 (-0.2460177E+02)
number of electron 167.9999956 magnetization
augmentation part 4.4023910 magnetization
Broyden mixing:
rms(total) = 0.57591E+02 rms(broyden)= 0.57591E+02
rms(prec ) = 0.58640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6680
1.9774 1.9774 1.0645 1.0645 0.5933 0.6516 0.6516 0.6577 0.6577 0.7414
0.4547 0.4547 0.4986 0.4109 0.4109 0.3544 0.3065 0.1167 0.2055 0.1106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3866.57993488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.25259463
PAW double counting = 175935.04444008 -175517.70288840
entropy T*S EENTRO = -0.00311139
eigenvalues EBANDS = -2235.28588925
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.80208452 eV
energy without entropy = -436.79897313 energy(sigma->0) = -436.80104739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2933591E+02 (-0.8935019E+01)
number of electron 167.9999947 magnetization
augmentation part 4.5919626 magnetization
Broyden mixing:
rms(total) = 0.58294E+02 rms(broyden)= 0.58294E+02
rms(prec ) = 0.59374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6373
1.9801 1.9801 1.0671 1.0671 0.5933 0.6516 0.6516 0.6578 0.6578 0.7416
0.4544 0.4544 0.4989 0.4107 0.4107 0.3542 0.3068 0.1167 0.2056 0.0500
0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3851.74578682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.04101304
PAW double counting = 174559.16588616 -174141.65235407
entropy T*S EENTRO = 0.01222769
eigenvalues EBANDS = -2279.43168262
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.13799192 eV
energy without entropy = -466.15021961 energy(sigma->0) = -466.14206781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5134352E+01 (-0.4476471E+00)
number of electron 167.9999948 magnetization
augmentation part 4.5947687 magnetization
Broyden mixing:
rms(total) = 0.58411E+02 rms(broyden)= 0.58411E+02
rms(prec ) = 0.59502E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6234
1.9870 1.9870 1.0896 1.0896 0.5933 0.6515 0.6515 0.6536 0.6536 0.7408
0.4550 0.4550 0.4708 0.4141 0.4141 0.3653 0.2981 0.1167 0.2033 0.1566
0.1566 0.1109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3850.91489666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.04439040
PAW double counting = 174473.53322397 -174056.01711133
entropy T*S EENTRO = 0.00922881
eigenvalues EBANDS = -2285.39988363
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.27234375 eV
energy without entropy = -471.28157256 energy(sigma->0) = -471.27542002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4822679E+02 (-0.9687452E+00)
number of electron 167.9999948 magnetization
augmentation part 4.6623869 magnetization
Broyden mixing:
rms(total) = 0.60735E+02 rms(broyden)= 0.60735E+02
rms(prec ) = 0.61880E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6117
1.9918 1.9918 1.0904 1.0904 0.5933 0.6515 0.6515 0.6559 0.6559 0.7527
0.4552 0.4552 0.4581 0.4159 0.4159 0.3789 0.2815 0.2815 0.1167 0.2079
0.1752 0.1752 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3830.12928946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.51490469
PAW double counting = 172810.94184605 -172393.14098531
entropy T*S EENTRO = 0.00672227
eigenvalues EBANDS = -2355.16503724
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.49913429 eV
energy without entropy = -519.50585656 energy(sigma->0) = -519.50137505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.5176075E+01 (-0.1835697E+00)
number of electron 167.9999948 magnetization
augmentation part 4.6844506 magnetization
Broyden mixing:
rms(total) = 0.60932E+02 rms(broyden)= 0.60932E+02
rms(prec ) = 0.62094E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.0511 2.0511 1.0946 1.0946 0.5933 0.6514 0.6514 0.6555 0.6555 0.7332
0.3834 0.3834 0.4583 0.4583 0.4679 0.4150 0.4150 0.3536 0.3536 0.3588
0.1167 0.3117 0.2063 0.1212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3830.31242430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.67689898
PAW double counting = 174472.02482808 -174054.36016687
entropy T*S EENTRO = 0.00889096
eigenvalues EBANDS = -2360.18594097
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -524.67520942 eV
energy without entropy = -524.68410038 energy(sigma->0) = -524.67817308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.5170709E+01 (-0.4161943E+00)
number of electron 167.9999946 magnetization
augmentation part 4.4049580 magnetization
Broyden mixing:
rms(total) = 0.60732E+02 rms(broyden)= 0.60732E+02
rms(prec ) = 0.61990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6098
2.0671 2.0671 1.0967 1.0967 0.5933 0.6514 0.6514 0.6516 0.6516 0.7353
0.4216 0.4216 0.4581 0.4581 0.4693 0.4133 0.4133 0.3490 0.3490 0.3606
0.3098 0.1167 0.2062 0.1180 0.1180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3830.41615656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.07862745
PAW double counting = 177591.50639539 -177174.13350879
entropy T*S EENTRO = -0.04218403
eigenvalues EBANDS = -2365.31179628
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.84591812 eV
energy without entropy = -529.80373409 energy(sigma->0) = -529.83185677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4337220E+01 (-0.3720169E+00)
number of electron 167.9999945 magnetization
augmentation part 4.7649651 magnetization
Broyden mixing:
rms(total) = 0.60409E+02 rms(broyden)= 0.60409E+02
rms(prec ) = 0.61600E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6341
2.2509 2.2509 1.0688 1.0688 0.5933 0.6512 0.6512 0.6028 0.6028 0.7406
0.6147 0.6147 0.5054 0.5054 0.4560 0.4560 0.5073 0.4035 0.4035 0.3623
0.3277 0.3277 0.1167 0.2065 0.1218 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3826.50255724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.27779907
PAW double counting = 177370.57376766 -176953.27517740
entropy T*S EENTRO = 0.01801549
eigenvalues EBANDS = -2373.74769003
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.18313775 eV
energy without entropy = -534.20115324 energy(sigma->0) = -534.18914292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.5539868E+01 (-0.1172393E+01)
number of electron 167.9999946 magnetization
augmentation part 4.3668839 magnetization
Broyden mixing:
rms(total) = 0.65875E+02 rms(broyden)= 0.65875E+02
rms(prec ) = 0.67048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
2.2465 2.2465 1.0654 1.0654 0.5933 0.7470 0.7470 0.6509 0.6509 0.6277
0.6277 0.6444 0.6444 0.6560 0.6560 0.4562 0.4562 0.4489 0.3976 0.3976
0.3254 0.3254 0.1167 0.2064 0.2495 0.1218 0.0782
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3835.26434841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.79445478
PAW double counting = 182960.16267639 -182544.06769894
entropy T*S EENTRO = -0.03639051
eigenvalues EBANDS = -2360.70466736
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -528.64326934 eV
energy without entropy = -528.60687884 energy(sigma->0) = -528.63113918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.1165408E+02 (-0.4347842E+01)
number of electron 167.9999944 magnetization
augmentation part 4.6762911 magnetization
Broyden mixing:
rms(total) = 0.72032E+02 rms(broyden)= 0.72032E+02
rms(prec ) = 0.72989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.1313 2.1313 1.0612 1.0612 0.8235 0.8235 0.5933 0.6508 0.6508 0.6948
0.6948 0.6999 0.6999 0.6025 0.6025 0.4572 0.4572 0.4628 0.4628 0.3881
0.3881 0.1167 0.3521 0.3179 0.2620 0.2065 0.1218 0.0778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3856.04825431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.28065431
PAW double counting = 205021.09603396 -204608.52190565
entropy T*S EENTRO = 0.01278417
eigenvalues EBANDS = -2331.28120468
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -516.98918749 eV
energy without entropy = -517.00197167 energy(sigma->0) = -516.99344889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3257646E+03 (-0.1623550E+03)
number of electron 167.9999945 magnetization
augmentation part 4.6219138 magnetization
Broyden mixing:
rms(total) = 0.74552E+02 rms(broyden)= 0.74552E+02
rms(prec ) = 0.75327E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
2.0953 2.0953 1.0831 1.0831 0.8041 0.8041 0.5933 0.6508 0.6508 0.6744
0.6744 0.6987 0.6987 0.6125 0.6125 0.4571 0.4571 0.4681 0.4681 0.3901
0.3901 0.3478 0.3207 0.1167 0.2561 0.2065 0.1021 0.1218 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3931.85671027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.61048514
PAW double counting = 218892.85219723 -218483.35191853
entropy T*S EENTRO = 0.00177786
eigenvalues EBANDS = -1931.95316458
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -191.22462846 eV
energy without entropy = -191.22640632 energy(sigma->0) = -191.22522108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.6382013E+03 (-0.3785303E+03)
number of electron 167.9999974 magnetization
augmentation part 4.6975333 magnetization
Broyden mixing:
rms(total) = 0.77779E+02 rms(broyden)= 0.77778E+02
rms(prec ) = 0.78626E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.0938 2.0938 1.0837 1.0837 0.8047 0.8047 0.5933 0.6508 0.6508 0.6754
0.6754 0.6981 0.6981 0.6122 0.6122 0.4569 0.4569 0.4665 0.4665 0.3901
0.3901 0.3483 0.3204 0.1167 0.2570 0.2065 0.1041 0.1218 0.0098 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3909.47193479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.81840320
PAW double counting = 217181.13538158 -216771.23332805
entropy T*S EENTRO = -0.00452652
eigenvalues EBANDS = -2592.14267380
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -829.42597367 eV
energy without entropy = -829.42144716 energy(sigma->0) = -829.42446483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 948
total energy-change (2. order) : 0.4077641E+03 (-0.1993001E+03)
number of electron 167.9999948 magnetization
augmentation part 4.0602588 magnetization
Broyden mixing:
rms(total) = 0.77801E+02 rms(broyden)= 0.77801E+02
rms(prec ) = 0.78618E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5858
2.1076 2.1076 1.0738 1.0738 0.7969 0.7969 0.5933 0.6508 0.6508 0.7126
0.7126 0.6675 0.6675 0.6125 0.6125 0.4565 0.4565 0.4791 0.4791 0.3931
0.3931 0.3402 0.3255 0.2532 0.2065 0.1167 0.1076 0.1076 0.1218 0.0073
0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3909.14358178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.01540173
PAW double counting = 217266.26536269 -216856.37222084
entropy T*S EENTRO = 0.04833793
eigenvalues EBANDS = -2184.94786462
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -421.66186019 eV
energy without entropy = -421.71019812 energy(sigma->0) = -421.67797283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.9033199E+02 (-0.3001033E+02)
number of electron 167.9999930 magnetization
augmentation part 4.0366429 magnetization
Broyden mixing:
rms(total) = 0.78165E+02 rms(broyden)= 0.78165E+02
rms(prec ) = 0.79021E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5708
2.1222 2.1222 1.0726 1.0726 0.7970 0.7970 0.5933 0.6508 0.6508 0.7107
0.7107 0.6706 0.6706 0.6020 0.6020 0.4571 0.4571 0.4829 0.4829 0.3928
0.3928 0.3419 0.3241 0.2550 0.2065 0.1167 0.1241 0.1241 0.1218 0.0072
0.0563 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3909.95402932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.99707034
PAW double counting = 212659.87006694 -212249.26674136
entropy T*S EENTRO = 0.01229638
eigenvalues EBANDS = -2093.46123556
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -331.32986788 eV
energy without entropy = -331.34216426 energy(sigma->0) = -331.33396667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.8824988E+02 (-0.1448610E+02)
number of electron 167.9999940 magnetization
augmentation part 4.1467613 magnetization
Broyden mixing:
rms(total) = 0.78027E+02 rms(broyden)= 0.78027E+02
rms(prec ) = 0.78862E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5549
2.1265 2.1265 1.0765 1.0765 0.7977 0.7977 0.5933 0.6508 0.6508 0.7056
0.7056 0.6720 0.6720 0.5965 0.5965 0.4572 0.4572 0.4841 0.4841 0.3923
0.3923 0.3435 0.3231 0.2557 0.2065 0.1167 0.1303 0.1303 0.1218 0.0072
0.0437 0.0437 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3912.30429600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.04636419
PAW double counting = 212191.74458447 -211781.36770482
entropy T*S EENTRO = -0.00936762
eigenvalues EBANDS = -2179.16202959
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.57974467 eV
energy without entropy = -419.57037706 energy(sigma->0) = -419.57662213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.7321951E+00 (-0.1599432E+01)
number of electron 167.9999944 magnetization
augmentation part 4.3175523 magnetization
Broyden mixing:
rms(total) = 0.78087E+02 rms(broyden)= 0.78087E+02
rms(prec ) = 0.78897E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
2.1161 2.1161 1.0761 1.0761 0.7973 0.7973 0.5933 0.6508 0.6508 0.7119
0.7119 0.6700 0.6700 0.6078 0.6078 0.4566 0.4566 0.4796 0.4796 0.3923
0.3923 0.3434 0.3233 0.2554 0.2065 0.1167 0.1581 0.1581 0.1055 0.1218
0.0072 0.0838 0.0838 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3913.21978654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.18827313
PAW double counting = 212983.02128536 -212572.69853352
entropy T*S EENTRO = 0.00924065
eigenvalues EBANDS = -2179.08512353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.31193976 eV
energy without entropy = -420.32118041 energy(sigma->0) = -420.31501998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1109268E+02 (-0.1274308E+01)
number of electron 167.9999945 magnetization
augmentation part 4.3274276 magnetization
Broyden mixing:
rms(total) = 0.78482E+02 rms(broyden)= 0.78482E+02
rms(prec ) = 0.79289E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
2.1260 2.1260 1.0693 1.0693 0.7938 0.7938 0.5933 0.6508 0.6508 0.7194
0.7194 0.6686 0.6686 0.6153 0.6153 0.4567 0.4567 0.4781 0.4781 0.3922
0.3922 0.3426 0.3236 0.2087 0.2087 0.2548 0.2065 0.1144 0.1167 0.1218
0.1091 0.1091 0.0072 0.0776 0.0776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3911.85938652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.28778757
PAW double counting = 213673.32783816 -213263.00309532
entropy T*S EENTRO = -0.00546404
eigenvalues EBANDS = -2169.43964385
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.21925930 eV
energy without entropy = -409.21379526 energy(sigma->0) = -409.21743795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.4124226E+01 (-0.4678960E-01)
number of electron 167.9999945 magnetization
augmentation part 4.3353069 magnetization
Broyden mixing:
rms(total) = 0.78576E+02 rms(broyden)= 0.78576E+02
rms(prec ) = 0.79381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.1283 2.1283 1.0845 1.0845 0.8148 0.8148 0.5933 0.6508 0.6508 0.6704
0.6704 0.7027 0.7027 0.5975 0.5975 0.4560 0.4560 0.4843 0.4843 0.3459
0.3459 0.3945 0.3945 0.3346 0.3284 0.1961 0.2561 0.2065 0.1224 0.1167
0.1644 0.1644 0.1218 0.0072 0.0873 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3911.70219038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.28604813
PAW double counting = 213741.29331577 -213330.94520039
entropy T*S EENTRO = -0.00147232
eigenvalues EBANDS = -2165.49823836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.09503286 eV
energy without entropy = -405.09356054 energy(sigma->0) = -405.09454209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) :-0.2085030E+06 (-0.1818866E+06)
number of electron 167.9999958 magnetization
augmentation part 4.5143703 magnetization
Broyden mixing:
rms(total) = 0.88036E+02 rms(broyden)= 0.88010E+02
rms(prec ) = 0.88866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5248
2.1053 2.1053 1.0973 1.0973 0.8154 0.8154 0.5933 0.6508 0.6508 0.6708
0.6708 0.6968 0.6968 0.5941 0.5941 0.4556 0.4556 0.4811 0.4811 0.3493
0.3493 0.3932 0.3932 0.3390 0.3250 0.2059 0.2572 0.2065 0.1214 0.1167
0.1681 0.1681 0.1218 0.0030 0.0072 0.0779 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3916.07022111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.65488398
PAW double counting = 215032.89522109 -214632.54886728
entropy T*S EENTRO = -0.01066943
eigenvalues EBANDS = -210654.49165411
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -208908.09860216 eV
energy without entropy = -208908.08793273 energy(sigma->0) = -208908.09504568
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.2076566E+06 (-0.8426616E+03)
number of electron 167.9999947 magnetization
augmentation part 2.5072974 magnetization
Broyden mixing:
rms(total) = 0.90104E+02 rms(broyden)= 0.90094E+02
rms(prec ) = 0.90895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5128
2.1113 2.1113 1.1011 1.1011 0.8199 0.8199 0.5933 0.6508 0.6508 0.6712
0.6712 0.6888 0.6888 0.5878 0.5878 0.4551 0.4551 0.4820 0.4820 0.3737
0.3737 0.3933 0.3933 0.3394 0.3248 0.2090 0.2577 0.2065 0.1213 0.1167
0.1717 0.1717 0.1218 0.0059 0.0059 0.0072 0.0779 0.0875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3913.39411734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.04180188
PAW double counting = 213652.93636069 -213244.29789918
entropy T*S EENTRO = 0.02019888
eigenvalues EBANDS = -3011.26445816
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1251.48540854 eV
energy without entropy = -1251.50560742 energy(sigma->0) = -1251.49214150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1150158E+04 (-0.7887819E+04)
number of electron 167.9999936 magnetization
augmentation part 1.6826400 magnetization
Broyden mixing:
rms(total) = 0.78979E+02 rms(broyden)= 0.78957E+02
rms(prec ) = 0.79607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4999
2.0036 2.0036 1.1538 1.1538 0.8210 0.8210 0.5933 0.6508 0.6508 0.6689
0.6689 0.6768 0.6768 0.5824 0.5824 0.4885 0.4885 0.4533 0.4533 0.4014
0.4014 0.3955 0.3955 0.3418 0.3241 0.2143 0.2547 0.2065 0.1210 0.1167
0.1663 0.1663 0.0071 0.0071 0.0072 0.1218 0.0779 0.0881 0.0881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3918.65157306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.30581309
PAW double counting = 211798.15167005 -211386.89361347
entropy T*S EENTRO = -0.04582579
eigenvalues EBANDS = -1859.66650940
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.32733388 eV
energy without entropy = -101.28150809 energy(sigma->0) = -101.31205861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3534473E+03 (-0.5240435E+02)
number of electron 167.9999948 magnetization
augmentation part 4.3506023 magnetization
Broyden mixing:
rms(total) = 0.79308E+02 rms(broyden)= 0.79302E+02
rms(prec ) = 0.80107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4931
1.9581 1.9581 1.1632 1.1632 0.8345 0.8345 0.5933 0.6507 0.6507 0.6678
0.6678 0.6761 0.6761 0.4690 0.4690 0.6380 0.5244 0.4531 0.4531 0.4826
0.4826 0.3940 0.3940 0.3475 0.3215 0.2203 0.2531 0.2065 0.1209 0.1629
0.1629 0.1167 0.1241 0.1241 0.1218 0.0071 0.0071 0.0072 0.0779 0.0882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3901.01987998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.11191999
PAW double counting = 209867.85351781 -209457.14250199
entropy T*S EENTRO = -0.00754377
eigenvalues EBANDS = -2227.04287095
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.77465420 eV
energy without entropy = -454.76711043 energy(sigma->0) = -454.77213961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1260
total energy-change (2. order) : 0.3544641E+02 (-0.1553743E+02)
number of electron 167.9999961 magnetization
augmentation part 4.5488609 magnetization
Broyden mixing:
rms(total) = 0.78115E+02 rms(broyden)= 0.78115E+02
rms(prec ) = 0.78903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4935
1.9130 1.9130 1.1690 1.1690 0.8641 0.8641 0.5933 0.6508 0.6508 0.5671
0.5671 0.6679 0.6679 0.6837 0.6837 0.6455 0.5324 0.4525 0.4525 0.4697
0.4697 0.3928 0.3928 0.3451 0.3222 0.2246 0.2588 0.1208 0.2065 0.2083
0.2083 0.1812 0.1812 0.0071 0.0071 0.0072 0.1167 0.0779 0.0888 0.1218
0.1171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3915.37553266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.18392385
PAW double counting = 198079.76202211 -197669.07991714
entropy T*S EENTRO = -0.02526094
eigenvalues EBANDS = -2175.26618500
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.32824508 eV
energy without entropy = -419.30298414 energy(sigma->0) = -419.31982477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2372205E+03 (-0.1531649E+03)
number of electron 167.9999943 magnetization
augmentation part 3.7589380 magnetization
Broyden mixing:
rms(total) = 0.87037E+02 rms(broyden)= 0.87022E+02
rms(prec ) = 0.87710E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
1.9198 1.9198 1.1634 1.1634 0.8785 0.8785 0.5933 0.6508 0.6508 0.6111
0.6111 0.6669 0.6669 0.6831 0.6831 0.6544 0.5132 0.4529 0.4529 0.4741
0.4741 0.3922 0.3922 0.3466 0.3217 0.2250 0.2573 0.2210 0.2210 0.1208
0.2065 0.1764 0.1764 0.1167 0.0071 0.0071 0.0072 0.1218 0.1040 0.0901
0.0769 0.0779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3934.50031393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.97682468
PAW double counting = 198608.72130852 -198199.52286896
entropy T*S EENTRO = -0.03880516
eigenvalues EBANDS = -2392.65756044
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -656.54871060 eV
energy without entropy = -656.50990544 energy(sigma->0) = -656.53577555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.5758926E+02 (-0.2791847E+04)
number of electron 168.0000002 magnetization
augmentation part 4.7529788 magnetization
Broyden mixing:
rms(total) = 0.77482E+02 rms(broyden)= 0.77467E+02
rms(prec ) = 0.78196E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4767
1.9357 1.9357 1.1612 1.1612 0.8730 0.8730 0.5933 0.6508 0.6508 0.5997
0.5997 0.6662 0.6662 0.6785 0.6785 0.6630 0.5036 0.4524 0.4524 0.4702
0.4702 0.3915 0.3915 0.3485 0.3209 0.2238 0.2578 0.2216 0.2216 0.1208
0.2065 0.0683 0.1765 0.1765 0.1167 0.0071 0.0071 0.0072 0.1218 0.1064
0.1064 0.0779 0.0884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3949.72569311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.53501794
PAW double counting = 196546.36197910 -196135.84396110
entropy T*S EENTRO = -0.06194317
eigenvalues EBANDS = -2322.69755238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -598.95944802 eV
energy without entropy = -598.89750484 energy(sigma->0) = -598.93880029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.3788705E+03 (-0.1312067E+03)
number of electron 167.9999948 magnetization
augmentation part 4.4989812 magnetization
Broyden mixing:
rms(total) = 0.77452E+02 rms(broyden)= 0.77450E+02
rms(prec ) = 0.78166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4785
1.8916 1.8916 1.1623 1.1623 0.9288 0.9288 0.5933 0.7296 0.7296 0.6509
0.6509 0.6643 0.6643 0.6920 0.6920 0.6608 0.4937 0.4833 0.4833 0.4538
0.4538 0.3932 0.3932 0.3445 0.3229 0.2267 0.2680 0.2680 0.2558 0.1208
0.2065 0.1761 0.1761 0.1167 0.1275 0.1275 0.0071 0.0071 0.0072 0.0331
0.1218 0.1256 0.0779 0.0887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3952.88334557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.29118922
PAW double counting = 196904.70656134 -196494.53951839
entropy T*S EENTRO = -0.07020058
eigenvalues EBANDS = -1940.06633332
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.08894259 eV
energy without entropy = -220.01874202 energy(sigma->0) = -220.06554240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1040337E+03 (-0.4659280E+02)
number of electron 167.9999944 magnetization
augmentation part 4.2095482 magnetization
Broyden mixing:
rms(total) = 0.76394E+02 rms(broyden)= 0.76393E+02
rms(prec ) = 0.77050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4649
2.2250 1.6769 0.8604 0.9661 0.9661 1.0359 1.0359 0.6681 0.6681 0.7109
0.7109 0.6720 0.6720 0.2381 0.4611 0.4611 0.4388 0.4388 0.2616 0.2616
0.4036 0.1122 0.3331 0.2973 0.2973 0.2461 0.2461 0.1405 0.1405 0.1778
0.1778 0.0279 0.0072 0.0072 0.0073 0.1420 0.1165 0.1165 0.0813 0.0878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -3990.30560549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.23871168
PAW double counting = 201755.20632658 -201347.10438245
entropy T*S EENTRO = 0.01416497
eigenvalues EBANDS = -2006.64453267
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -324.12261268 eV
energy without entropy = -324.13677765 energy(sigma->0) = -324.12733434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3775931E+03 (-0.3317562E+03)
number of electron 167.9999970 magnetization
augmentation part -1.1743689 magnetization
Broyden mixing:
rms(total) = 0.25926E+02 rms(broyden)= 0.25923E+02
rms(prec ) = 0.26602E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4583
2.3513 1.7512 1.0017 1.0017 1.0367 1.0367 0.6266 0.7121 0.7121 0.6802
0.6802 0.6616 0.6616 0.2820 0.4703 0.4703 0.4525 0.4525 0.2683 0.2683
0.4070 0.0931 0.3587 0.3130 0.3130 0.2444 0.2444 0.1875 0.1875 0.1118
0.1118 0.0162 0.0059 0.0059 0.0289 0.0072 0.0842 0.0842 0.1477 0.1291
0.1291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4761.72708309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.88482500
PAW double counting = 461892.51667509 -461488.77161386
entropy T*S EENTRO = 0.00264348
eigenvalues EBANDS = -879.90764581
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 53.47050552 eV
energy without entropy = 53.46786204 energy(sigma->0) = 53.46962436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.7326084E+02 (-0.9751573E+02)
number of electron 167.9999962 magnetization
augmentation part -2.5350354 magnetization
Broyden mixing:
rms(total) = 0.20125E+02 rms(broyden)= 0.20125E+02
rms(prec ) = 0.21084E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4575
2.3790 1.7795 1.0836 1.0836 1.0255 1.0255 0.6074 0.6506 0.6506 0.6764
0.6764 0.6409 0.6409 0.2879 0.4635 0.4635 0.4433 0.4433 0.2772 0.2772
0.4444 0.0888 0.3561 0.3061 0.3061 0.2135 0.2135 0.2751 0.2751 0.0653
0.2459 0.1118 0.1118 0.1546 0.1301 0.1301 0.0820 0.0820 0.0282 0.0066
0.0066 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4926.58302301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.13817592
PAW double counting = 455795.68833616 -455399.96193286
entropy T*S EENTRO = 0.04133162
eigenvalues EBANDS = -792.58592828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19.79033574 eV
energy without entropy = -19.83166737 energy(sigma->0) = -19.80411295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.7259043E+02 (-0.2355151E+02)
number of electron 167.9999979 magnetization
augmentation part -2.3391410 magnetization
Broyden mixing:
rms(total) = 0.19194E+02 rms(broyden)= 0.19194E+02
rms(prec ) = 0.19872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4629
2.3782 1.8667 1.1349 1.1349 0.9492 0.9492 0.5961 0.5953 0.5953 0.7167
0.7167 0.6229 0.6229 0.2919 0.4226 0.4226 0.4947 0.4947 0.4529 0.4529
0.3081 0.3081 0.4058 0.3520 0.3333 0.3333 0.0892 0.0892 0.2497 0.2497
0.2150 0.2150 0.1111 0.1111 0.1447 0.1318 0.1318 0.0820 0.0820 0.0282
0.0067 0.0067 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5047.22731989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.48161143
PAW double counting = 462572.16730129 -462180.88035601
entropy T*S EENTRO = -0.01460359
eigenvalues EBANDS = -749.38009957
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.38076164 eV
energy without entropy = -92.36615805 energy(sigma->0) = -92.37589378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7449244E+02 (-0.1380345E+02)
number of electron 167.9999986 magnetization
augmentation part -2.7228004 magnetization
Broyden mixing:
rms(total) = 0.18677E+02 rms(broyden)= 0.18676E+02
rms(prec ) = 0.19529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4662
2.4168 1.8706 1.1951 1.1951 0.7877 0.9047 0.9047 0.7706 0.7706 0.5621
0.5621 0.4807 0.4807 0.6370 0.6370 0.1990 0.4701 0.4701 0.4545 0.4545
0.1509 0.4262 0.2531 0.2531 0.3548 0.3327 0.3327 0.2877 0.2877 0.2505
0.1342 0.1342 0.1967 0.1967 0.2003 0.0388 0.1234 0.1234 0.0821 0.0821
0.0273 0.0070 0.0070 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5128.83789670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.97775440
PAW double counting = 476304.82718477 -475915.43657165
entropy T*S EENTRO = -0.00541488
eigenvalues EBANDS = -745.87095934
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.87319870 eV
energy without entropy = -166.86778382 energy(sigma->0) = -166.87139374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3558853E+02 (-0.3919201E+02)
number of electron 168.0000008 magnetization
augmentation part -2.7951357 magnetization
Broyden mixing:
rms(total) = 0.19890E+02 rms(broyden)= 0.19887E+02
rms(prec ) = 0.20706E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4881
2.2822 1.9246 1.4721 1.4721 0.9909 1.1577 1.1577 0.7810 0.7810 0.6050
0.6050 0.2333 0.4497 0.4261 0.4261 0.4135 0.4135 0.2560 0.2560 0.3272
0.3272 0.3525 0.3525 0.1285 0.2955 0.2166 0.2166 0.1730 0.1730 0.0063
0.0063 0.0323 0.0323 0.0072 0.1903 0.1562 0.1562 0.0771 0.0971 0.0971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5166.47642267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.11607388
PAW double counting = 472910.93425671 -472522.75077139
entropy T*S EENTRO = -0.01838898
eigenvalues EBANDS = -744.73918218
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.46172992 eV
energy without entropy = -202.44334094 energy(sigma->0) = -202.45560026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.1207053E+03 (-0.6662235E+02)
number of electron 168.0000182 magnetization
augmentation part -1.7842234 magnetization
Broyden mixing:
rms(total) = 0.14783E+02 rms(broyden)= 0.14781E+02
rms(prec ) = 0.15873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4892
2.4442 1.9747 1.4106 1.4106 0.8859 1.0792 1.0792 0.8562 0.8562 0.6001
0.6001 0.2309 0.5471 0.5471 0.4706 0.4706 0.2260 0.2260 0.4110 0.4110
0.1294 0.3673 0.3673 0.3362 0.2510 0.2510 0.2213 0.2213 0.1617 0.1617
0.1872 0.1683 0.1683 0.0841 0.0841 0.0743 0.0320 0.0320 0.0062 0.0062
0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4965.57201829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.39803102
PAW double counting = 525718.73642755 -525325.48164783
entropy T*S EENTRO = -0.03159612
eigenvalues EBANDS = -811.27830037
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.75639934 eV
energy without entropy = -81.72480322 energy(sigma->0) = -81.74586730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5572611E+02 (-0.2312246E+02)
number of electron 167.9999790 magnetization
augmentation part -1.8204133 magnetization
Broyden mixing:
rms(total) = 0.18044E+02 rms(broyden)= 0.18043E+02
rms(prec ) = 0.18667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4992
2.4588 2.1347 1.3747 1.3747 1.4126 0.9184 0.9160 0.9160 0.8431 0.8431
0.5967 0.5967 0.2036 0.4511 0.4511 0.2290 0.2290 0.1499 0.4631 0.3954
0.3954 0.3279 0.3279 0.3902 0.3639 0.3639 0.2212 0.2212 0.1517 0.1517
0.2130 0.1914 0.1739 0.1739 0.0890 0.0890 0.0746 0.0352 0.0352 0.0063
0.0063 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5013.06213898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.85845530
PAW double counting = 527065.29510646 -526672.58760785
entropy T*S EENTRO = -0.01263359
eigenvalues EBANDS = -822.44639196
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.48250592 eV
energy without entropy = -137.46987233 energy(sigma->0) = -137.47829472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1722342E+02 (-0.6808258E+01)
number of electron 168.0000067 magnetization
augmentation part -2.0568874 magnetization
Broyden mixing:
rms(total) = 0.20883E+02 rms(broyden)= 0.20883E+02
rms(prec ) = 0.21424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5086
2.3877 2.3877 1.4288 1.4288 1.4572 0.9106 0.9521 0.9521 0.8174 0.8174
0.5908 0.5908 0.6031 0.4734 0.4734 0.1872 0.1551 0.2124 0.2124 0.4049
0.4049 0.3817 0.3817 0.3885 0.3672 0.3672 0.3056 0.2196 0.2196 0.1812
0.1812 0.1980 0.1980 0.1543 0.1543 0.0789 0.0789 0.0733 0.0366 0.0366
0.0063 0.0063 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5036.05089345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.82846110
PAW double counting = 556570.77230366 -556176.59886586
entropy T*S EENTRO = -0.01885194
eigenvalues EBANDS = -819.11077919
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154.70592098 eV
energy without entropy = -154.68706904 energy(sigma->0) = -154.69963700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3751711E+02 (-0.2194201E+01)
number of electron 168.0000006 magnetization
augmentation part -2.0562600 magnetization
Broyden mixing:
rms(total) = 0.20166E+02 rms(broyden)= 0.20166E+02
rms(prec ) = 0.20859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
2.1325 2.1325 2.2238 0.9526 1.3490 1.3490 1.0854 1.0854 0.7733 0.7733
0.8189 0.8189 0.4834 0.4834 0.5371 0.5371 0.1702 0.1702 0.2208 0.2208
0.4205 0.4205 0.3891 0.3891 0.3689 0.3689 0.3677 0.3677 0.2193 0.2193
0.1524 0.1524 0.2034 0.2034 0.1727 0.1727 0.0878 0.0878 0.0752 0.0351
0.0351 0.0063 0.0063 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5075.35651931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.76777324
PAW double counting = 593659.38779138 -593264.06850822
entropy T*S EENTRO = -0.00805054
eigenvalues EBANDS = -820.41821856
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.22302732 eV
energy without entropy = -192.21497678 energy(sigma->0) = -192.22034381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1974371E+02 (-0.1896348E+01)
number of electron 167.9999968 magnetization
augmentation part -2.3029232 magnetization
Broyden mixing:
rms(total) = 0.20738E+02 rms(broyden)= 0.20738E+02
rms(prec ) = 0.21435E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5208
2.3247 2.0198 2.0198 0.9885 1.2091 1.2091 1.0189 1.0189 0.9095 0.7821
0.7821 0.6243 0.6243 0.2299 0.4867 0.4220 0.4220 0.3691 0.3691 0.1858
0.1858 0.1417 0.3677 0.2662 0.2662 0.2080 0.2080 0.2484 0.2267 0.1416
0.1237 0.1237 0.0736 0.0736 0.0783 0.0321 0.0321 0.0063 0.0063 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5110.70116893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 109.54104403
PAW double counting = 622022.31753473 -621624.87912017
entropy T*S EENTRO = -0.01988951
eigenvalues EBANDS = -808.69784079
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211.96673593 eV
energy without entropy = -211.94684642 energy(sigma->0) = -211.96010609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4085796E+02 (-0.1757419E+01)
number of electron 167.9999928 magnetization
augmentation part -2.6934079 magnetization
Broyden mixing:
rms(total) = 0.20210E+02 rms(broyden)= 0.20210E+02
rms(prec ) = 0.20889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5374
2.3257 2.1609 2.1609 1.3605 1.3605 0.9803 1.0506 1.0506 0.7882 0.7882
0.8113 0.6973 0.6973 0.4907 0.3985 0.3985 0.4369 0.4205 0.4205 0.1713
0.1713 0.1902 0.1902 0.3086 0.3086 0.2729 0.2516 0.2516 0.2014 0.2014
0.1601 0.1128 0.1128 0.0842 0.0842 0.0791 0.0325 0.0325 0.0063 0.0063
0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5169.71436058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.37512296
PAW double counting = 627994.71160426 -627597.17978304
entropy T*S EENTRO = -0.01211230
eigenvalues EBANDS = -796.47787279
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252.82469680 eV
energy without entropy = -252.81258450 energy(sigma->0) = -252.82065937
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1972873E+02 (-0.2082867E+01)
number of electron 167.9999994 magnetization
augmentation part -2.5188303 magnetization
Broyden mixing:
rms(total) = 0.19406E+02 rms(broyden)= 0.19405E+02
rms(prec ) = 0.20115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5571
2.4177 2.4177 2.3684 0.9802 1.2472 1.2472 1.0791 1.0791 0.8110 0.8110
0.8999 0.8999 0.7580 0.7580 0.1706 0.1706 0.4459 0.4459 0.3940 0.3940
0.1839 0.1839 0.3660 0.3660 0.3025 0.3025 0.2680 0.2680 0.2523 0.1994
0.1994 0.1619 0.1083 0.1083 0.0828 0.0828 0.0796 0.0338 0.0338 0.0063
0.0063 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5142.19272378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.92350064
PAW double counting = 630562.49118452 -630162.35924902
entropy T*S EENTRO = -0.00127932
eigenvalues EBANDS = -805.43010162
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -233.09596389 eV
energy without entropy = -233.09468457 energy(sigma->0) = -233.09553745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.3619502E+01 (-0.1517542E+01)
number of electron 167.9999976 magnetization
augmentation part -2.7201678 magnetization
Broyden mixing:
rms(total) = 0.20112E+02 rms(broyden)= 0.20112E+02
rms(prec ) = 0.20851E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5541
2.3680 2.3164 2.3164 0.9854 1.3175 1.3175 1.1169 1.1169 0.9357 0.9357
0.8139 0.8139 0.8276 0.6197 0.4445 0.4445 0.4327 0.3841 0.3841 0.3950
0.3950 0.1641 0.1641 0.1942 0.1942 0.3299 0.3299 0.2671 0.2145 0.2145
0.1874 0.1874 0.1632 0.0677 0.0677 0.0062 0.0062 0.0073 0.0371 0.0371
0.1111 0.1111 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5147.61479151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.64998263
PAW double counting = 651532.13932594 -651129.42320728
entropy T*S EENTRO = -0.01837948
eigenvalues EBANDS = -800.68209648
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.47646148 eV
energy without entropy = -229.45808200 energy(sigma->0) = -229.47033498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.5269980E+01 (-0.4229713E+00)
number of electron 167.9999967 magnetization
augmentation part -2.7823916 magnetization
Broyden mixing:
rms(total) = 0.20339E+02 rms(broyden)= 0.20339E+02
rms(prec ) = 0.21082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5534
2.3647 2.3210 2.3210 0.9886 1.3887 1.3887 1.1012 1.1012 0.8150 0.8150
0.9124 0.9124 0.8115 0.2588 0.2588 0.5605 0.4900 0.4900 0.4744 0.1975
0.1975 0.3845 0.3845 0.3571 0.3571 0.3673 0.3673 0.1173 0.2981 0.2000
0.2000 0.2109 0.2109 0.1759 0.1251 0.1251 0.0065 0.0065 0.0321 0.0321
0.0739 0.0739 0.0695 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5157.16778213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.78322772
PAW double counting = 657352.90235391 -656949.85145499
entropy T*S EENTRO = -0.00744982
eigenvalues EBANDS = -797.87804062
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.74644122 eV
energy without entropy = -234.73899140 energy(sigma->0) = -234.74395795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2573185E+01 (-0.3841176E-01)
number of electron 167.9999963 magnetization
augmentation part -2.7603046 magnetization
Broyden mixing:
rms(total) = 0.20549E+02 rms(broyden)= 0.20549E+02
rms(prec ) = 0.21274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5591
2.3050 2.0972 2.0972 1.4539 1.4539 1.3562 1.0572 1.0572 0.8826 0.8826
0.6703 0.6703 0.6989 0.3246 0.3246 0.4943 0.4943 0.2650 0.4615 0.4615
0.3501 0.3501 0.3138 0.3138 0.1467 0.2027 0.2027 0.1941 0.1767 0.1413
0.1413 0.0759 0.0618 0.0618 0.0373 0.0373 0.0285 0.0065 0.0065 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5152.20031300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.30101306
PAW double counting = 656354.95800174 -655951.91653688
entropy T*S EENTRO = -0.00586804
eigenvalues EBANDS = -799.78225751
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.17325593 eV
energy without entropy = -232.16738789 energy(sigma->0) = -232.17129992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.5416276E+02 (-0.1188041E+02)
number of electron 167.9999928 magnetization
augmentation part -3.2058914 magnetization
Broyden mixing:
rms(total) = 0.16767E+03 rms(broyden)= 0.16767E+03
rms(prec ) = 0.16778E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5474
2.3044 2.0889 2.0889 1.5211 1.5211 1.3576 1.0392 1.0392 0.8821 0.8821
0.6718 0.6718 0.6976 0.3246 0.3246 0.2685 0.4923 0.4923 0.4587 0.4587
0.3497 0.3497 0.3163 0.3163 0.1460 0.2027 0.2027 0.1940 0.1777 0.1432
0.1432 0.0756 0.0593 0.0593 0.0366 0.0366 0.0279 0.0064 0.0064 0.0003
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5195.81282701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.82059463
PAW double counting = 660175.14477039 -659772.63875437
entropy T*S EENTRO = -0.02873573
eigenvalues EBANDS = -812.29376579
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -286.33601319 eV
energy without entropy = -286.30727746 energy(sigma->0) = -286.32643461
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.2819881E+01 (-0.1361028E+01)
number of electron 167.9999956 magnetization
augmentation part -3.2884946 magnetization
Broyden mixing:
rms(total) = 0.18757E+03 rms(broyden)= 0.18757E+03
rms(prec ) = 0.18767E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5348
2.3032 2.1033 2.1033 1.5193 1.5193 1.3600 1.0389 1.0389 0.8799 0.8799
0.6713 0.6713 0.6975 0.3244 0.3244 0.4928 0.4928 0.2676 0.4580 0.4580
0.3497 0.3497 0.3164 0.3164 0.1459 0.2025 0.2025 0.1938 0.1778 0.1433
0.1433 0.0755 0.0593 0.0593 0.0367 0.0367 0.0279 0.0064 0.0064 0.0070
0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5195.97252650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.86157744
PAW double counting = 660174.28857842 -659771.78853565
entropy T*S EENTRO = -0.03036566
eigenvalues EBANDS = -814.98732742
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -289.15589467 eV
energy without entropy = -289.12552901 energy(sigma->0) = -289.14577278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1161525E+02 (-0.3631066E+01)
number of electron 167.9999968 magnetization
augmentation part -3.3483728 magnetization
Broyden mixing:
rms(total) = 0.67264E+02 rms(broyden)= 0.67264E+02
rms(prec ) = 0.67541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
2.3024 2.0883 2.0883 1.5495 1.5495 1.3135 1.0667 1.0667 0.8611 0.8611
0.6733 0.6733 0.6778 0.3520 0.3520 0.4901 0.4901 0.4582 0.4582 0.3218
0.3218 0.3494 0.3494 0.1809 0.1809 0.1998 0.1998 0.2036 0.1780 0.1410
0.1410 0.0923 0.0398 0.0398 0.0440 0.0440 0.0512 0.0206 0.0065 0.0065
0.0069 0.0004 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5195.47727688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.85036518
PAW double counting = 659970.65173581 -659568.09191104
entropy T*S EENTRO = -0.02184438
eigenvalues EBANDS = -803.92442067
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -277.54064727 eV
energy without entropy = -277.51880289 energy(sigma->0) = -277.53336581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.3843220E+02 (-0.1255115E+02)
number of electron 167.9999990 magnetization
augmentation part -3.0152675 magnetization
Broyden mixing:
rms(total) = 0.24669E+02 rms(broyden)= 0.24669E+02
rms(prec ) = 0.25356E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5361
2.3007 1.9928 1.9928 1.5232 1.5232 1.3989 1.3989 1.0437 0.8086 0.8086
0.4951 0.4951 0.6505 0.6505 0.5442 0.5442 0.6049 0.4689 0.4689 0.4629
0.4629 0.1579 0.1579 0.3989 0.2749 0.2749 0.2977 0.2111 0.2111 0.1521
0.1521 0.1735 0.1735 0.0870 0.0870 0.0664 0.0156 0.0156 0.0224 0.0061
0.0061 0.0067 0.0004 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5155.60986558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.30067791
PAW double counting = 664787.47884705 -664384.45251493
entropy T*S EENTRO = 0.00210322
eigenvalues EBANDS = -802.30040135
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -239.10844898 eV
energy without entropy = -239.11055219 energy(sigma->0) = -239.10915005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1162728E+02 (-0.1357132E+01)
number of electron 167.9999977 magnetization
augmentation part -2.8963060 magnetization
Broyden mixing:
rms(total) = 0.25404E+02 rms(broyden)= 0.25404E+02
rms(prec ) = 0.26128E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5454
2.4071 2.0780 2.0780 1.7172 1.7172 1.2645 1.0250 1.0250 0.7958 0.7958
0.5955 0.5955 0.5751 0.5751 0.4823 0.4823 0.2335 0.4076 0.4076 0.3309
0.3309 0.1423 0.3023 0.1796 0.1796 0.2239 0.2239 0.1899 0.1127 0.0700
0.0700 0.0788 0.0463 0.0285 0.0285 0.0064 0.0064 0.0058 0.0003 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -5171.65238831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.27972078
PAW double counting = 679587.12839858 -679184.13763428
entropy T*S EENTRO = 0.01683995
eigenvalues EBANDS = -798.84336754
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.73572613 eV
energy without entropy = -250.75256607 energy(sigma->0) = -250.74133944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.3747429E+03 (-0.6911251E+02)
number of electron 167.9997994 magnetization
augmentation part -1.0428784 magnetization
Broyden mixing:
rms(total) = 0.23593E+02 rms(broyden)= 0.23593E+02
rms(prec ) = 0.23840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5505
2.5468 2.1057 2.1057 1.8635 1.4163 1.4163 1.0426 1.0426 0.7791 0.7791
0.5930 0.5930 0.6467 0.6467 0.2905 0.5413 0.4921 0.4921 0.4038 0.4038
0.1478 0.2897 0.2488 0.2488 0.2468 0.1857 0.1857 0.1704 0.1704 0.1163
0.0786 0.0786 0.0781 0.0437 0.0293 0.0293 0.0063 0.0063 0.0003 0.0016
0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4594.29032594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.97339862
PAW double counting = 623343.67893699 -622932.26864940
entropy T*S EENTRO = -0.01110503
eigenvalues EBANDS = -965.54775077
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 124.00720918 eV
energy without entropy = 124.01831421 energy(sigma->0) = 124.01091086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2081900E+01 (-0.3221984E+02)
number of electron 167.9999100 magnetization
augmentation part -0.1877445 magnetization
Broyden mixing:
rms(total) = 0.23969E+02 rms(broyden)= 0.23969E+02
rms(prec ) = 0.24095E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5497
2.6258 2.1591 1.9902 1.9902 1.3867 1.3867 1.0501 1.0501 0.6564 0.6564
0.7675 0.7675 0.2631 0.6290 0.6290 0.5438 0.4937 0.4937 0.1414 0.3816
0.3816 0.3783 0.2612 0.2612 0.2818 0.2818 0.1746 0.1746 0.1811 0.1811
0.0810 0.0810 0.1020 0.0788 0.0443 0.0294 0.0294 0.0063 0.0063 0.0003
0.0060 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4529.71797052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.36301978
PAW double counting = 669895.75294146 -669483.72494049
entropy T*S EENTRO = 0.03814360
eigenvalues EBANDS = -1025.09478906
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 126.08910946 eV
energy without entropy = 126.05096586 energy(sigma->0) = 126.07639493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.5213259E+01 (-0.3106888E+02)
number of electron 168.0000656 magnetization
augmentation part -0.2701711 magnetization
Broyden mixing:
rms(total) = 0.19785E+02 rms(broyden)= 0.19785E+02
rms(prec ) = 0.19934E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5641
2.5896 2.1853 1.9740 1.9740 1.4422 1.4422 1.0901 1.0901 0.8181 0.8181
0.7877 0.7877 0.7591 0.5104 0.5104 0.2546 0.5330 0.5330 0.4700 0.4700
0.3147 0.3147 0.3989 0.3607 0.1373 0.3026 0.2492 0.1618 0.1618 0.1719
0.1719 0.1113 0.0828 0.0828 0.0723 0.0442 0.0282 0.0282 0.0063 0.0063
0.0003 0.0016 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4522.97228221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.62805927
PAW double counting = 691323.20547612 -690911.36443212
entropy T*S EENTRO = 0.00241146
eigenvalues EBANDS = -1026.66956878
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 131.30236846 eV
energy without entropy = 131.29995700 energy(sigma->0) = 131.30156464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.5695644E+01 (-0.5407385E+01)
number of electron 167.9999774 magnetization
augmentation part 0.4006094 magnetization
Broyden mixing:
rms(total) = 0.16181E+02 rms(broyden)= 0.16181E+02
rms(prec ) = 0.16245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5764
2.6322 2.1581 1.9507 1.8634 1.8634 1.3172 1.1152 1.1152 1.0395 1.0395
0.7769 0.2801 0.5362 0.5362 0.6547 0.6547 0.5406 0.5406 0.4919 0.4919
0.4525 0.4525 0.4508 0.1415 0.2768 0.2768 0.2701 0.2701 0.1837 0.1837
0.1721 0.1721 0.1107 0.0724 0.0724 0.0783 0.0304 0.0304 0.0439 0.0063
0.0063 0.0003 0.0016 0.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4482.19810747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.38560067
PAW double counting = 669946.70118896 -669535.14072049
entropy T*S EENTRO = -0.02025389
eigenvalues EBANDS = -1060.20240019
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 136.99801228 eV
energy without entropy = 137.01826618 energy(sigma->0) = 137.00476358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.3574097E+01 (-0.2798195E+01)
number of electron 167.9999819 magnetization
augmentation part 0.8879017 magnetization
Broyden mixing:
rms(total) = 0.15330E+02 rms(broyden)= 0.15330E+02
rms(prec ) = 0.15442E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
2.6570 2.2639 1.9507 1.7513 1.7513 1.5033 1.0906 1.0906 0.8493 0.8493
0.8710 0.5493 0.5493 0.6171 0.6171 0.4996 0.4996 0.2116 0.5045 0.5045
0.3776 0.3776 0.4086 0.2729 0.2729 0.2671 0.2671 0.1486 0.0765 0.0765
0.0875 0.0493 0.0488 0.0196 0.0196 0.0082 0.0082 0.0063 0.0003 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4459.79968725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.91399943
PAW double counting = 646955.99543434 -646545.23486623
entropy T*S EENTRO = 0.03670537
eigenvalues EBANDS = -1077.81218123
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.57210912 eV
energy without entropy = 140.53540375 energy(sigma->0) = 140.55987400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.4903483E+01 (-0.2936782E+01)
number of electron 168.0000152 magnetization
augmentation part 0.3103583 magnetization
Broyden mixing:
rms(total) = 0.14657E+02 rms(broyden)= 0.14657E+02
rms(prec ) = 0.14741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
2.6429 2.2829 1.9167 1.8526 1.8526 1.4031 1.0366 1.0366 1.0422 0.8729
0.8729 0.7096 0.7096 0.4682 0.4682 0.6466 0.6466 0.2082 0.5163 0.5163
0.4284 0.4284 0.3253 0.3253 0.3675 0.3675 0.2090 0.2090 0.1679 0.0583
0.0781 0.0781 0.0858 0.0508 0.0191 0.0191 0.0080 0.0080 0.0061 0.0003
0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4475.78450060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.22895033
PAW double counting = 653299.20900447 -652889.48179490
entropy T*S EENTRO = 0.00575194
eigenvalues EBANDS = -1057.17452420
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.47559174 eV
energy without entropy = 145.46983980 energy(sigma->0) = 145.47367443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6356244E+01 (-0.1010744E+01)
number of electron 167.9999882 magnetization
augmentation part 0.7142449 magnetization
Broyden mixing:
rms(total) = 0.12904E+02 rms(broyden)= 0.12904E+02
rms(prec ) = 0.12971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
2.6431 2.3057 2.3057 2.0576 1.5644 1.3251 1.3251 1.2542 0.9307 0.9307
0.8586 0.8586 0.5361 0.5361 0.6829 0.6829 0.2101 0.5260 0.5260 0.5482
0.4452 0.4452 0.4120 0.4120 0.3924 0.2459 0.2459 0.2534 0.2534 0.1542
0.0577 0.0775 0.0775 0.0870 0.0508 0.0187 0.0187 0.0079 0.0079 0.0060
0.0003 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4466.88934293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.15171013
PAW double counting = 649540.93803005 -649132.24915756
entropy T*S EENTRO = 0.00134159
eigenvalues EBANDS = -1058.59345054
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.83183544 eV
energy without entropy = 151.83049384 energy(sigma->0) = 151.83138824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1994676E+00 (-0.5630920E+00)
number of electron 167.9999938 magnetization
augmentation part 0.7335403 magnetization
Broyden mixing:
rms(total) = 0.12046E+02 rms(broyden)= 0.12046E+02
rms(prec ) = 0.12107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6353
2.4603 2.4603 2.3056 2.3056 1.5385 1.5385 1.4121 1.2572 0.9575 0.9575
0.8227 0.8227 0.6188 0.6188 0.6575 0.6575 0.5607 0.5607 0.6066 0.4682
0.4682 0.4732 0.1707 0.3648 0.3648 0.2347 0.2347 0.2768 0.2768 0.2816
0.1572 0.0817 0.0817 0.0984 0.0466 0.0466 0.0383 0.0116 0.0065 0.0065
0.0068 0.0002 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4464.66145931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.43055386
PAW double counting = 664105.66203677 -663697.85339072
entropy T*S EENTRO = -0.02657640
eigenvalues EBANDS = -1060.39150101
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.63236788 eV
energy without entropy = 151.65894429 energy(sigma->0) = 151.64122668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2527485E+01 (-0.5862432E+00)
number of electron 167.9999913 magnetization
augmentation part 0.6892955 magnetization
Broyden mixing:
rms(total) = 0.11487E+02 rms(broyden)= 0.11487E+02
rms(prec ) = 0.11575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
2.7191 2.4923 2.3506 2.3506 1.6094 1.6094 1.5539 1.1414 0.9488 0.9488
0.8329 0.8329 0.7827 0.6274 0.6274 0.5598 0.5598 0.6001 0.6001 0.1928
0.4678 0.4678 0.3194 0.3194 0.3869 0.3869 0.4134 0.4134 0.4321 0.2530
0.2530 0.1737 0.1036 0.0817 0.0817 0.0390 0.0390 0.0400 0.0095 0.0067
0.0061 0.0061 0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4471.28475716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.73405677
PAW double counting = 679111.29913627 -678704.14273469
entropy T*S EENTRO = -0.00724322
eigenvalues EBANDS = -1055.96628014
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 149.10488252 eV
energy without entropy = 149.11212574 energy(sigma->0) = 149.10729693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.9399172E+00 (-0.1687983E+00)
number of electron 167.9999918 magnetization
augmentation part 0.6167005 magnetization
Broyden mixing:
rms(total) = 0.10532E+02 rms(broyden)= 0.10532E+02
rms(prec ) = 0.10622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.3968 2.3592 2.3592 2.2120 1.6590 1.6590 1.5417 1.5417 0.9698 0.9698
0.8556 0.8556 0.7362 0.7362 0.7481 0.7481 0.5101 0.5101 0.5316 0.5316
0.4459 0.4459 0.4657 0.3620 0.3620 0.2587 0.2587 0.3462 0.2133 0.1148
0.1148 0.1216 0.0504 0.0504 0.0429 0.0038 0.0038 0.0003 0.0036 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4474.80998325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.14390613
PAW double counting = 691560.06358010 -691153.34396917
entropy T*S EENTRO = -0.03537960
eigenvalues EBANDS = -1053.32589363
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 148.16496528 eV
energy without entropy = 148.20034488 energy(sigma->0) = 148.17675848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.4069998E+01 (-0.6636601E+01)
number of electron 168.0000033 magnetization
augmentation part 0.2361614 magnetization
Broyden mixing:
rms(total) = 0.13935E+02 rms(broyden)= 0.13935E+02
rms(prec ) = 0.13995E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.4467 2.4467 2.3150 2.0281 1.5870 1.5870 1.6078 1.5722 0.9187 0.9187
0.9621 0.9621 0.6991 0.6991 0.7549 0.7549 0.5906 0.4768 0.4768 0.5094
0.5094 0.4731 0.4442 0.4442 0.3200 0.3200 0.3694 0.2347 0.2347 0.2093
0.1275 0.1275 0.1205 0.0529 0.0529 0.0433 0.0048 0.0048 0.0003 0.0017
0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4461.08679710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.46985629
PAW double counting = 645914.19669465 -645502.76544121
entropy T*S EENTRO = 0.02846886
eigenvalues EBANDS = -1066.08052243
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.23496376 eV
energy without entropy = 152.20649490 energy(sigma->0) = 152.22547414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1179709E+01 (-0.2293722E+01)
number of electron 167.9999999 magnetization
augmentation part 0.4010242 magnetization
Broyden mixing:
rms(total) = 0.13946E+02 rms(broyden)= 0.13946E+02
rms(prec ) = 0.14024E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.4648 2.4648 2.2978 2.0644 1.7412 1.6699 1.6699 1.3866 0.9859 0.9859
0.9784 0.9784 0.7695 0.7695 0.7207 0.7207 0.4922 0.4922 0.5829 0.5829
0.5085 0.5085 0.4955 0.2829 0.2829 0.4045 0.4045 0.3633 0.3633 0.2951
0.2180 0.1219 0.1219 0.1135 0.0533 0.0533 0.0290 0.0033 0.0033 0.0003
0.0041 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4455.62642049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.44626362
PAW double counting = 613040.82117715 -612628.17356378
entropy T*S EENTRO = -0.02848647
eigenvalues EBANDS = -1071.49700148
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.41467324 eV
energy without entropy = 153.44315972 energy(sigma->0) = 153.42416874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.2577084E+01 (-0.6993549E+00)
number of electron 167.9999943 magnetization
augmentation part 0.4460717 magnetization
Broyden mixing:
rms(total) = 0.14122E+02 rms(broyden)= 0.14122E+02
rms(prec ) = 0.14192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7214
2.5077 2.5077 2.3398 2.2236 1.9979 1.6780 1.6780 1.3041 1.3041 0.9867
0.9867 0.8243 0.8243 0.7899 0.7899 0.7117 0.7117 0.6035 0.6035 0.4674
0.4674 0.5273 0.5273 0.4784 0.4254 0.4254 0.3948 0.3213 0.3213 0.2716
0.2716 0.2091 0.1233 0.1233 0.1309 0.0504 0.0504 0.0442 0.0047 0.0047
0.0003 0.0016 0.0033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4460.53304751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.56158310
PAW double counting = 607883.52959748 -607470.59637101
entropy T*S EENTRO = 0.02072933
eigenvalues EBANDS = -1064.46343849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.99175760 eV
energy without entropy = 155.97102827 energy(sigma->0) = 155.98484782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.1220296E+01 (-0.1431102E+01)
number of electron 167.9999975 magnetization
augmentation part 0.2600630 magnetization
Broyden mixing:
rms(total) = 0.12938E+02 rms(broyden)= 0.12938E+02
rms(prec ) = 0.13082E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7219
2.5491 2.5491 2.3489 2.2457 1.9229 1.6306 1.6306 1.3008 1.3008 1.0785
1.0785 0.8435 0.8435 0.8347 0.8347 0.7619 0.7619 0.7114 0.7114 0.4420
0.4420 0.5271 0.5271 0.4706 0.4520 0.4520 0.3580 0.3580 0.3751 0.2883
0.1877 0.1877 0.1297 0.1297 0.2119 0.1298 0.0517 0.0517 0.0400 0.0032
0.0032 0.0003 0.0015 0.0031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4477.68410863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.57613851
PAW double counting = 622859.17171962 -622445.42700428
entropy T*S EENTRO = 0.01665352
eigenvalues EBANDS = -1050.35464148
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.77146197 eV
energy without entropy = 154.75480845 energy(sigma->0) = 154.76591080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1145673E+00 (-0.1573926E+00)
number of electron 167.9999943 magnetization
augmentation part 0.2033987 magnetization
Broyden mixing:
rms(total) = 0.12512E+02 rms(broyden)= 0.12512E+02
rms(prec ) = 0.12665E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7423
2.4818 2.3620 2.3620 2.2578 1.7295 1.7295 1.7387 0.9769 0.9769 1.0677
1.0677 0.8765 0.8765 0.8265 0.8265 0.7551 0.5920 0.5920 0.6710 0.6710
0.0956 0.4628 0.4628 0.5167 0.4006 0.4006 0.3627 0.3627 0.3398 0.2147
0.2147 0.1593 0.0936 0.0936 0.0410 0.0189 0.0110 0.0019 0.0012 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4478.94850910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.65538987
PAW double counting = 622856.37545281 -622442.61010515
entropy T*S EENTRO = 0.01496466
eigenvalues EBANDS = -1049.30300312
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.65689466 eV
energy without entropy = 154.64193000 energy(sigma->0) = 154.65190644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4830245E+01 (-0.4667966E+01)
number of electron 167.9999756 magnetization
augmentation part 0.2300322 magnetization
Broyden mixing:
rms(total) = 0.11923E+02 rms(broyden)= 0.11923E+02
rms(prec ) = 0.12000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.5242 2.2690 2.2690 2.1632 2.1632 1.8678 1.8678 1.0125 1.0125 1.0923
1.0923 1.0817 0.8759 0.8759 0.7414 0.7414 0.6059 0.6059 0.6344 0.6344
0.5398 0.5398 0.5690 0.5191 0.3783 0.3783 0.3289 0.3289 0.3057 0.1937
0.1937 0.1738 0.1057 0.1057 0.0408 0.0439 0.0439 0.0056 0.0017 0.0008
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4503.80249578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.09941472
PAW double counting = 682070.97925064 -681660.07675865
entropy T*S EENTRO = -0.02825972
eigenvalues EBANDS = -1017.15671652
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 159.48713939 eV
energy without entropy = 159.51539912 energy(sigma->0) = 159.49655930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3957971E+01 (-0.2921888E+01)
number of electron 167.9999734 magnetization
augmentation part -0.2711352 magnetization
Broyden mixing:
rms(total) = 0.13042E+02 rms(broyden)= 0.13042E+02
rms(prec ) = 0.13102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.5209 2.2850 2.2850 2.2279 2.2279 1.8383 1.8383 1.3071 1.3071 1.1631
0.9506 0.9506 0.8474 0.8474 0.7985 0.7985 0.7201 0.6568 0.6568 0.5942
0.5942 0.5345 0.5345 0.5280 0.5280 0.3434 0.3434 0.3696 0.3696 0.3559
0.2049 0.2049 0.1738 0.0637 0.0928 0.0928 0.0537 0.0111 0.0111 0.0018
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4530.89757531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.47324938
PAW double counting = 699217.94097520 -698807.71783457
entropy T*S EENTRO = 0.02001426
eigenvalues EBANDS = -994.76236491
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.52916876 eV
energy without entropy = 155.50915450 energy(sigma->0) = 155.52249734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.8814783E+01 (-0.4386330E+01)
number of electron 167.9999812 magnetization
augmentation part -0.4517709 magnetization
Broyden mixing:
rms(total) = 0.15918E+02 rms(broyden)= 0.15918E+02
rms(prec ) = 0.15986E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7686
2.5204 2.2923 2.2669 2.2257 2.2257 1.8195 1.8195 1.3975 1.3975 1.1276
0.9823 0.9823 0.8372 0.8372 0.8129 0.8129 0.5972 0.5972 0.6726 0.6726
0.6819 0.5991 0.5991 0.5225 0.5225 0.4977 0.4305 0.4305 0.2273 0.2273
0.3515 0.2957 0.2957 0.1887 0.0857 0.0857 0.0313 0.0357 0.0357 0.0064
0.0018 0.0016 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4544.56117411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.36937390
PAW double counting = 672243.29111041 -671833.11247257
entropy T*S EENTRO = 0.00050906
eigenvalues EBANDS = -990.74566517
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.71438621 eV
energy without entropy = 146.71387715 energy(sigma->0) = 146.71421652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.8077459E+01 (-0.1033944E+02)
number of electron 168.0000003 magnetization
augmentation part -0.7354687 magnetization
Broyden mixing:
rms(total) = 0.15363E+02 rms(broyden)= 0.15363E+02
rms(prec ) = 0.15458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
2.5325 2.4162 2.2613 2.2613 2.2498 1.8085 1.8085 1.6658 1.2057 0.9749
0.9749 1.0596 0.8412 0.8412 0.8732 0.8732 0.7890 0.7890 0.5808 0.5808
0.6764 0.6405 0.6405 0.5306 0.5306 0.4866 0.4224 0.4224 0.4100 0.3489
0.3047 0.3047 0.2166 0.2166 0.1931 0.1106 0.1106 0.0531 0.0531 0.0119
0.0068 0.0044 0.0003 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4570.60012025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.48621843
PAW double counting = 671227.07931534 -670816.46900807
entropy T*S EENTRO = -0.00030601
eigenvalues EBANDS = -958.17695858
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.79184557 eV
energy without entropy = 154.79215158 energy(sigma->0) = 154.79194757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.9417735E+01 (-0.3104333E+02)
number of electron 167.9999991 magnetization
augmentation part -0.9345543 magnetization
Broyden mixing:
rms(total) = 0.17003E+02 rms(broyden)= 0.17003E+02
rms(prec ) = 0.17103E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8367
2.5364 2.4289 2.2754 2.2754 2.3018 1.9608 1.5082 1.5082 1.5322 0.9555
0.9555 0.8500 0.8500 0.9709 0.8459 0.8459 0.6871 0.6871 0.7184 0.7184
0.7719 0.0016 0.0003 0.0517 0.0517 0.0871 0.0871 0.5953 0.5953 0.2771
0.2771 0.4519 0.4519 0.4974 0.3329 0.3329 0.3864 0.3864 0.1846 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4580.43631058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.85991919
PAW double counting = 665786.47602469 -665375.19237412
entropy T*S EENTRO = -0.00725542
eigenvalues EBANDS = -939.96312780
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 164.20958066 eV
energy without entropy = 164.21683608 energy(sigma->0) = 164.21199914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.9651434E+01 (-0.6584203E+01)
number of electron 168.0000183 magnetization
augmentation part -0.8592608 magnetization
Broyden mixing:
rms(total) = 0.19254E+02 rms(broyden)= 0.19254E+02
rms(prec ) = 0.19296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8426
2.5452 2.4250 2.2885 2.2885 2.3030 2.1932 1.5070 1.5070 1.4178 0.9740
0.9740 1.0687 1.0687 0.8379 0.8379 0.7219 0.7219 0.8097 0.8097 0.7468
0.6756 0.6756 0.0016 0.0003 0.0594 0.0594 0.0759 0.0759 0.5228 0.5228
0.5028 0.4409 0.4409 0.2603 0.2603 0.3397 0.3397 0.4134 0.4134 0.1814
0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4577.85361239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.90310325
PAW double counting = 641490.76554576 -641079.37433474
entropy T*S EENTRO = -0.03303617
eigenvalues EBANDS = -951.32222403
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.55814639 eV
energy without entropy = 154.59118256 energy(sigma->0) = 154.56915844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) : 0.2516758E+00 (-0.1099509E+01)
number of electron 167.9999935 magnetization
augmentation part -0.5928688 magnetization
Broyden mixing:
rms(total) = 0.20109E+02 rms(broyden)= 0.20109E+02
rms(prec ) = 0.20152E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8588
2.5482 2.3489 2.3489 2.4114 2.3101 2.2106 1.6982 1.6982 1.4238 1.4238
0.9414 0.9414 1.0420 0.8531 0.8531 0.7899 0.7899 0.8085 0.8085 0.7471
0.6059 0.6059 0.0016 0.0003 0.0614 0.0614 0.0738 0.0738 0.5984 0.5984
0.3047 0.3047 0.4473 0.4473 0.1925 0.2926 0.2926 0.2414 0.3892 0.3892
0.5648 0.5269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4560.75556214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.20895323
PAW double counting = 638180.70914737 -637769.71655226
entropy T*S EENTRO = 0.01515015
eigenvalues EBANDS = -967.12401883
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.80982223 eV
energy without entropy = 154.79467208 energy(sigma->0) = 154.80477218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1325709E+02 (-0.7807219E+02)
number of electron 168.0000104 magnetization
augmentation part -0.3234407 magnetization
Broyden mixing:
rms(total) = 0.22192E+02 rms(broyden)= 0.22192E+02
rms(prec ) = 0.22211E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
2.5088 2.3700 2.3700 2.4127 2.3100 2.2071 1.8188 1.8188 1.3551 1.3551
0.8903 0.8903 0.9288 0.9288 0.9940 0.9940 1.0033 0.7591 0.7591 0.5750
0.5750 0.6815 0.6101 0.6101 0.0651 0.0651 0.0016 0.0003 0.0640 0.0640
0.2480 0.2480 0.5756 0.5756 0.4493 0.4493 0.4314 0.4314 0.1781 0.2960
0.2960 0.2420 0.3788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4546.02940759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.34942529
PAW double counting = 643584.89637675 -643174.12722289
entropy T*S EENTRO = -0.02575841
eigenvalues EBANDS = -967.46920123
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 168.06691661 eV
energy without entropy = 168.09267502 energy(sigma->0) = 168.07550275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.5928555E+02 (-0.4724878E+02)
number of electron 168.0000141 magnetization
augmentation part -0.4030051 magnetization
Broyden mixing:
rms(total) = 0.21714E+02 rms(broyden)= 0.21712E+02
rms(prec ) = 0.21754E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
2.5074 2.3675 2.3675 2.4093 2.2843 2.2099 1.7984 1.7984 1.4059 1.4059
0.8841 0.8841 0.9129 0.9129 1.1117 0.9978 0.9978 0.1387 0.1387 0.7713
0.7713 0.0183 0.0017 0.0003 0.0105 0.0832 0.5790 0.5790 0.6242 0.6242
0.6180 0.6180 0.2023 0.2023 0.4513 0.4513 0.5567 0.2774 0.2774 0.3252
0.3252 0.4403 0.4403 0.3991
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4556.94856239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.95671645
PAW double counting = 663060.97042409 -662650.49996259
entropy T*S EENTRO = 0.00198449
eigenvalues EBANDS = -1016.17193787
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 108.78136689 eV
energy without entropy = 108.77938240 energy(sigma->0) = 108.78070539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.5636725E+02 (-0.8890498E+02)
number of electron 168.0000028 magnetization
augmentation part -0.4518824 magnetization
Broyden mixing:
rms(total) = 0.21098E+02 rms(broyden)= 0.21097E+02
rms(prec ) = 0.21125E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
2.5176 2.4650 2.3545 2.2428 2.1032 2.1032 1.5382 1.3880 1.3105 1.3105
1.1459 0.8879 0.8879 0.8076 0.8076 0.7864 0.7864 0.0459 0.0459 0.0116
0.0015 0.0003 0.0669 0.2292 0.2292 0.4940 0.4940 0.6211 0.6211 0.2122
0.4091 0.4091 0.2716 0.3509 0.4812 0.4812 0.4340 0.5298 0.5298 0.5561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4557.31222432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.29675621
PAW double counting = 663612.20636507 -663201.74502769
entropy T*S EENTRO = -0.02672277
eigenvalues EBANDS = -959.74323043
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.14862077 eV
energy without entropy = 165.17534354 energy(sigma->0) = 165.15752836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.5037358E+01 (-0.2305076E+01)
number of electron 168.0000103 magnetization
augmentation part -0.1664455 magnetization
Broyden mixing:
rms(total) = 0.22128E+02 rms(broyden)= 0.22128E+02
rms(prec ) = 0.22147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
2.5234 2.5234 2.3489 2.2380 2.1301 2.1301 1.7625 1.3203 1.3203 1.3287
0.9671 0.9671 1.0657 0.7523 0.7523 0.8992 0.8283 0.8283 0.0101 0.0182
0.0016 0.0003 0.2180 0.2180 0.1024 0.1227 0.7061 0.6100 0.6100 0.4792
0.4792 0.2543 0.2543 0.3363 0.3363 0.4516 0.4516 0.4812 0.4812 0.5440
0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4538.08725299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.05788442
PAW double counting = 678711.10851751 -678300.86598361
entropy T*S EENTRO = -0.02653263
eigenvalues EBANDS = -982.54807489
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 160.11126251 eV
energy without entropy = 160.13779514 energy(sigma->0) = 160.12010672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) :-0.5307445E+02 (-0.3823801E+02)
number of electron 168.0000361 magnetization
augmentation part -0.2851935 magnetization
Broyden mixing:
rms(total) = 0.23454E+02 rms(broyden)= 0.23448E+02
rms(prec ) = 0.23523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8210
2.5166 2.5166 2.3478 2.2381 2.1266 2.1266 1.8157 1.3213 1.3213 1.3410
0.9677 0.9677 1.0577 0.7528 0.7528 0.9091 0.8271 0.8271 0.0100 0.0074
0.0018 0.0003 0.0611 0.0611 0.2380 0.2380 0.1360 0.7024 0.4925 0.4925
0.6100 0.6100 0.2522 0.2522 0.3375 0.3375 0.4480 0.4480 0.4894 0.4894
0.5414 0.4912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4538.47198114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.29292497
PAW double counting = 701464.78076310 -701054.71718928
entropy T*S EENTRO = -0.04867929
eigenvalues EBANDS = -1035.27173295
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 107.03681010 eV
energy without entropy = 107.08548939 energy(sigma->0) = 107.05303653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1439913E+02 (-0.2326239E+02)
number of electron 167.9999632 magnetization
augmentation part -0.1732089 magnetization
Broyden mixing:
rms(total) = 0.22988E+02 rms(broyden)= 0.22983E+02
rms(prec ) = 0.23015E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8090
2.4992 2.4992 2.3488 2.2396 2.1317 2.1317 1.9435 1.3216 1.3216 1.3198
0.9823 0.9823 1.0358 0.7723 0.7723 0.9192 0.8151 0.8151 0.0278 0.0278
0.0117 0.0182 0.0016 0.0003 0.0546 0.6948 0.4960 0.4960 0.6114 0.6114
0.2701 0.2701 0.2001 0.2637 0.2637 0.4257 0.4257 0.4925 0.4925 0.3438
0.3995 0.5419 0.4962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4538.28727601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.64659499
PAW double counting = 701745.01358115 -701334.94333119
entropy T*S EENTRO = -0.03520058
eigenvalues EBANDS = -1021.43113368
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 121.43593938 eV
energy without entropy = 121.47113996 energy(sigma->0) = 121.44767291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.4266792E+02 (-0.6601075E+02)
number of electron 167.9999481 magnetization
augmentation part -0.0782391 magnetization
Broyden mixing:
rms(total) = 0.22912E+02 rms(broyden)= 0.22911E+02
rms(prec ) = 0.22931E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8071
2.4652 2.1662 2.1662 2.3595 2.2724 2.2724 1.9865 1.3762 1.2592 1.2592
1.1154 1.1154 1.0324 0.8241 0.8241 0.8875 0.8242 0.8242 0.7286 0.5253
0.5253 0.0088 0.0003 0.0016 0.0123 0.0180 0.0302 0.3164 0.3164 0.6181
0.6181 0.1640 0.2629 0.2629 0.2380 0.2380 0.3930 0.3930 0.4887 0.4887
0.5415 0.4890 0.4132 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4535.22038332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.18569086
PAW double counting = 705503.09429966 -705092.93285921
entropy T*S EENTRO = -0.01771954
eigenvalues EBANDS = -981.47787070
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 164.10386244 eV
energy without entropy = 164.12158198 energy(sigma->0) = 164.10976895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.7064807E+01 (-0.6855301E+02)
number of electron 168.0000073 magnetization
augmentation part -0.3092152 magnetization
Broyden mixing:
rms(total) = 0.23293E+02 rms(broyden)= 0.23293E+02
rms(prec ) = 0.23326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8065
2.4921 2.3779 2.3456 2.2382 1.9546 1.9546 1.5366 1.5366 1.2235 1.2235
1.0914 1.0914 0.8667 0.8667 0.8718 0.8718 0.5375 0.5375 0.6392 0.6392
0.6391 0.6391 0.5204 0.5204 0.2883 0.2883 0.3685 0.3685 0.3066 0.3066
0.2851 0.2851 0.2186 0.2177 0.0810 0.0100 0.0091 0.0091 0.0003 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4534.71005384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.12478090
PAW double counting = 709599.18485046 -709188.95228649
entropy T*S EENTRO = -0.05016192
eigenvalues EBANDS = -974.90116418
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 171.16866963 eV
energy without entropy = 171.21883155 energy(sigma->0) = 171.18539027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) :-0.1542012E+02 (-0.9249069E+01)
number of electron 168.0000047 magnetization
augmentation part -0.0088312 magnetization
Broyden mixing:
rms(total) = 0.24011E+02 rms(broyden)= 0.24011E+02
rms(prec ) = 0.24034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8168
2.5240 2.3496 2.3496 2.2296 1.9700 1.9700 1.4745 1.4745 1.5347 1.5347
1.0484 1.0484 0.8720 0.8720 0.9010 0.9010 0.6185 0.6185 0.6724 0.6724
0.5640 0.5640 0.6023 0.5372 0.5372 0.2932 0.2932 0.4020 0.4020 0.2772
0.2772 0.2828 0.2828 0.2485 0.2022 0.0564 0.0099 0.0096 0.0096 0.0016
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.66284707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.20555534
PAW double counting = 714901.61459182 -714491.60445770
entropy T*S EENTRO = -0.03032200
eigenvalues EBANDS = -996.24667466
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.74855043 eV
energy without entropy = 155.77887243 energy(sigma->0) = 155.75865777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.4555376E+01 (-0.1133518E+01)
number of electron 167.9999940 magnetization
augmentation part 0.0282047 magnetization
Broyden mixing:
rms(total) = 0.23875E+02 rms(broyden)= 0.23875E+02
rms(prec ) = 0.23895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8283
2.5248 2.4302 2.3486 2.2299 2.0568 2.0568 1.6207 1.6207 1.4774 1.4774
1.0597 1.0597 0.9281 0.9281 0.8107 0.8107 0.8693 0.8693 0.5488 0.5488
0.2929 0.2929 0.6209 0.5375 0.5375 0.5696 0.5383 0.5383 0.4906 0.4636
0.2733 0.2733 0.2014 0.2514 0.2514 0.3016 0.0522 0.0099 0.0118 0.0003
0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.24861751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.28988653
PAW double counting = 722516.43932540 -722106.49009566
entropy T*S EENTRO = -0.04789846
eigenvalues EBANDS = -1001.22213042
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.19317458 eV
energy without entropy = 151.24107305 energy(sigma->0) = 151.20914074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.1065835E+02 (-0.4999547E+01)
number of electron 167.9999948 magnetization
augmentation part 0.0896351 magnetization
Broyden mixing:
rms(total) = 0.23803E+02 rms(broyden)= 0.23803E+02
rms(prec ) = 0.23822E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8153
2.5236 2.4426 2.3404 2.2302 2.0205 2.0205 1.7793 1.7793 1.4973 1.4973
1.0554 1.0554 0.9166 0.9166 0.8194 0.8194 0.8367 0.8367 0.5561 0.5561
0.6175 0.5485 0.5485 0.5195 0.5195 0.2988 0.2988 0.5633 0.5183 0.4022
0.2513 0.2513 0.2272 0.2879 0.2879 0.2625 0.0658 0.0658 0.0100 0.0120
0.0014 0.0014 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.76124669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.33661037
PAW double counting = 724138.01762577 -723728.03083395
entropy T*S EENTRO = -0.04354960
eigenvalues EBANDS = -990.13978862
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.85152198 eV
energy without entropy = 161.89507158 energy(sigma->0) = 161.86603851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 892
total energy-change (2. order) :-0.1235450E+02 (-0.3920985E+01)
number of electron 167.9999959 magnetization
augmentation part 0.0245842 magnetization
Broyden mixing:
rms(total) = 0.23838E+02 rms(broyden)= 0.23838E+02
rms(prec ) = 0.23859E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8060
2.5180 2.4675 2.3458 2.2215 2.0032 2.0032 1.7682 1.7682 1.4690 1.4690
1.0275 1.0275 0.9703 0.9703 0.8740 0.8740 0.8317 0.8317 0.5682 0.5682
0.5764 0.5764 0.2864 0.2864 0.6150 0.4306 0.4306 0.5490 0.4903 0.4903
0.3817 0.3817 0.2436 0.2436 0.2298 0.2973 0.2565 0.0497 0.0225 0.0225
0.0150 0.0107 0.0015 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.63086634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.31516103
PAW double counting = 724258.95706599 -723849.00371017
entropy T*S EENTRO = -0.04773034
eigenvalues EBANDS = -1002.56560712
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 149.49701776 eV
energy without entropy = 149.54474810 energy(sigma->0) = 149.51292787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.2460578E+01 (-0.2851169E+00)
number of electron 167.9999917 magnetization
augmentation part -0.0102775 magnetization
Broyden mixing:
rms(total) = 0.23681E+02 rms(broyden)= 0.23681E+02
rms(prec ) = 0.23701E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8039
2.5067 2.3490 2.3072 2.1211 2.1211 1.6261 1.5748 1.5748 1.3305 1.3305
1.2398 0.9697 0.9697 0.9452 0.9452 0.1203 0.6908 0.6908 0.4178 0.4178
0.6429 0.6429 0.0003 0.0016 0.0093 0.0217 0.0217 0.2241 0.2241 0.2861
0.2861 0.1628 0.1884 0.2808 0.3246 0.6130 0.4248 0.5332 0.5332 0.4863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4533.63021189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.62309392
PAW double counting = 730534.35285183 -730124.44405439
entropy T*S EENTRO = -0.03779928
eigenvalues EBANDS = -995.37898946
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 151.95759543 eV
energy without entropy = 151.99539471 energy(sigma->0) = 151.97019519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.3561294E+00 (-0.1691888E+00)
number of electron 167.9999961 magnetization
augmentation part -0.0338617 magnetization
Broyden mixing:
rms(total) = 0.23508E+02 rms(broyden)= 0.23508E+02
rms(prec ) = 0.23528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8184
2.5323 2.3794 2.3088 2.0993 2.0993 1.7688 1.7688 1.4833 1.4833 1.4179
1.0923 1.0923 1.0769 0.9482 0.9482 0.8119 0.8119 0.1139 0.6645 0.6645
0.6378 0.3483 0.3483 0.4125 0.4125 0.0016 0.0003 0.0093 0.0150 0.0625
0.0625 0.5503 0.5226 0.5226 0.2355 0.2355 0.2025 0.4218 0.3427 0.3427
0.3006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.57282880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.36359761
PAW double counting = 731554.92140031 -731145.19017517
entropy T*S EENTRO = -0.04428985
eigenvalues EBANDS = -999.63668401
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 152.31372478 eV
energy without entropy = 152.35801464 energy(sigma->0) = 152.32848807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1002344E+01 (-0.1762421E+00)
number of electron 167.9999951 magnetization
augmentation part -0.0095180 magnetization
Broyden mixing:
rms(total) = 0.23220E+02 rms(broyden)= 0.23220E+02
rms(prec ) = 0.23244E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8315
2.5530 2.3633 2.3113 2.3113 2.1400 2.1400 1.6936 1.5650 1.5650 1.3110
1.1488 1.1488 0.9842 0.9842 0.9150 0.9150 0.1182 0.7294 0.7294 0.6631
0.6631 0.6342 0.3862 0.3862 0.0003 0.0016 0.0092 0.0153 0.0484 0.1008
0.2671 0.2671 0.1915 0.2820 0.2820 0.5547 0.5074 0.5074 0.4083 0.4083
0.3559 0.3559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4530.64643814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.29836015
PAW double counting = 731679.38617385 -731269.54657658
entropy T*S EENTRO = -0.04956150
eigenvalues EBANDS = -996.59859401
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.31606847 eV
energy without entropy = 153.36562997 energy(sigma->0) = 153.33258897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.1430309E+01 (-0.4530808E+00)
number of electron 167.9999905 magnetization
augmentation part 0.0777701 magnetization
Broyden mixing:
rms(total) = 0.22934E+02 rms(broyden)= 0.22934E+02
rms(prec ) = 0.22954E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
2.5724 2.3600 2.3600 2.3165 2.1454 2.1454 1.6573 1.6573 1.5930 1.3859
1.1979 1.1979 0.9673 0.9673 0.9655 0.9655 0.1515 0.7901 0.7901 0.4117
0.4117 0.2068 0.2068 0.0003 0.0016 0.0092 0.0225 0.0225 0.6538 0.6538
0.1407 0.2818 0.2818 0.2640 0.2640 0.6083 0.6083 0.3641 0.4551 0.4551
0.5132 0.5132 0.4738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4526.49037409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.95011995
PAW double counting = 720293.30397125 -719883.43862360
entropy T*S EENTRO = -0.02637283
eigenvalues EBANDS = -999.02504743
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.74637796 eV
energy without entropy = 154.77275079 energy(sigma->0) = 154.75516890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8355283E-01 (-0.8132616E-01)
number of electron 167.9999972 magnetization
augmentation part 0.0534523 magnetization
Broyden mixing:
rms(total) = 0.23115E+02 rms(broyden)= 0.23115E+02
rms(prec ) = 0.23134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8447
2.6392 2.3821 2.3563 2.3563 2.1341 2.1341 1.7342 1.7342 1.4297 1.4297
1.5440 1.3736 0.9660 0.9660 0.9351 0.9351 0.1308 0.7783 0.7783 0.6740
0.6740 0.3511 0.3511 0.4587 0.4587 0.0358 0.0358 0.0093 0.0003 0.0016
0.0121 0.0815 0.2516 0.2516 0.2541 0.2762 0.6045 0.6045 0.6335 0.5839
0.3767 0.4806 0.4806 0.4858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4528.67496406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.98239627
PAW double counting = 721767.26608092 -721357.43915236
entropy T*S EENTRO = -0.05609706
eigenvalues EBANDS = -996.88814329
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.66282513 eV
energy without entropy = 154.71892219 energy(sigma->0) = 154.68152415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1088760E+01 (-0.1062567E+00)
number of electron 167.9999959 magnetization
augmentation part 0.0744735 magnetization
Broyden mixing:
rms(total) = 0.23037E+02 rms(broyden)= 0.23037E+02
rms(prec ) = 0.23055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8964
2.6721 2.2868 2.2868 2.4810 2.3930 2.2113 1.6598 1.6598 1.5220 1.5220
1.2031 0.8286 0.8286 1.0153 0.9336 0.9336 0.8120 0.8120 0.1267 0.8573
0.4282 0.4282 0.7352 0.0093 0.0138 0.1289 0.1289 0.0785 0.2245 0.2245
0.3876 0.3876 0.5595 0.5595 0.3232 0.3941 0.3941 0.4771 0.4771 0.4505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4529.19555691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.99397721
PAW double counting = 723340.97972564 -722931.12712784
entropy T*S EENTRO = -0.05365747
eigenvalues EBANDS = -995.31848044
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 155.75158489 eV
energy without entropy = 155.80524236 energy(sigma->0) = 155.76947072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2110401E+01 (-0.7472157E+00)
number of electron 168.0000012 magnetization
augmentation part 0.0995769 magnetization
Broyden mixing:
rms(total) = 0.19569E+02 rms(broyden)= 0.19569E+02
rms(prec ) = 0.19587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9165
2.6039 2.2952 2.2952 2.4745 2.3776 2.2717 1.9535 1.6384 1.6384 1.4180
1.4180 1.1743 1.1491 0.8097 0.8097 0.9308 0.9308 0.7663 0.7663 0.1225
0.8317 0.4122 0.4122 0.0093 0.0133 0.1166 0.1166 0.0851 0.7327 0.2365
0.2365 0.4101 0.4101 0.3124 0.4032 0.4032 0.5709 0.5709 0.4973 0.4973
0.4543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4536.26085668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.75292233
PAW double counting = 706444.32456720 -706034.24037113
entropy T*S EENTRO = -0.01556101
eigenvalues EBANDS = -991.39222192
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.64118350 eV
energy without entropy = 153.65674451 energy(sigma->0) = 153.64637050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2353210E+03 (-0.1868776E+03)
number of electron 167.9999713 magnetization
augmentation part -0.0974393 magnetization
Broyden mixing:
rms(total) = 0.18738E+02 rms(broyden)= 0.18733E+02
rms(prec ) = 0.18767E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9091
2.5877 2.3036 2.3036 2.4742 2.3437 2.3437 1.8746 1.6490 1.6490 1.5250
1.5250 1.1831 1.1831 0.8317 0.8317 0.9237 0.9237 0.8562 0.8562 0.1452
0.8139 0.4091 0.4091 0.1532 0.1532 0.0094 0.0143 0.0486 0.4157 0.4157
0.1753 0.1753 0.6853 0.2909 0.3840 0.3840 0.4908 0.4908 0.5457 0.5457
0.4712 0.3869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4555.70872515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.41079693
PAW double counting = 731249.26396420 -730839.31808292
entropy T*S EENTRO = -0.05617530
eigenvalues EBANDS = -1208.74434209
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.67985963 eV
energy without entropy = -81.62368433 energy(sigma->0) = -81.66113453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.2355215E+03 (-0.7573143E+02)
number of electron 168.0000447 magnetization
augmentation part -0.1962772 magnetization
Broyden mixing:
rms(total) = 0.17897E+02 rms(broyden)= 0.17894E+02
rms(prec ) = 0.17921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9082
2.5861 2.3043 2.3043 2.4700 2.3880 2.2636 2.2636 1.7109 1.6626 1.6626
1.2584 1.1876 1.1876 0.9991 0.9991 0.8465 0.8465 0.8694 0.8694 0.1090
0.4157 0.4157 0.0097 0.0133 0.1258 0.1258 0.1058 0.1661 0.1661 0.7426
0.4146 0.4146 0.6084 0.6084 0.3066 0.3066 0.3899 0.3899 0.4874 0.4874
0.4808 0.5295 0.5542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4558.86171605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.97423817
PAW double counting = 730512.98877101 -730102.88351503
entropy T*S EENTRO = -0.00200135
eigenvalues EBANDS = -970.84679709
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.84168435 eV
energy without entropy = 153.84368570 energy(sigma->0) = 153.84235147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 916
total energy-change (2. order) : 0.5682126E+00 (-0.5918927E+01)
number of electron 167.9999888 magnetization
augmentation part -0.3901113 magnetization
Broyden mixing:
rms(total) = 0.17886E+02 rms(broyden)= 0.17886E+02
rms(prec ) = 0.17929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9087
2.6198 2.3088 2.3088 2.4694 2.3952 2.2130 2.2130 1.8260 1.6714 1.6714
1.4484 1.2471 0.1342 0.9883 0.9883 0.8386 0.8386 1.0237 0.9572 0.9572
0.0086 0.0206 0.0206 0.2115 0.2115 0.1494 0.1494 0.5972 0.5972 0.3736
0.3736 0.7293 0.4511 0.4511 0.3101 0.3136 0.4987 0.4987 0.4008 0.4008
0.5716 0.5259 0.5259 0.4721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4563.31050047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.84229591
PAW double counting = 743664.89497805 -743254.42522057
entropy T*S EENTRO = -0.03986667
eigenvalues EBANDS = -967.02449397
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.40989698 eV
energy without entropy = 154.44976365 energy(sigma->0) = 154.42318587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 932
total energy-change (2. order) :-0.5111514E+01 (-0.9499260E+00)
number of electron 168.0000003 magnetization
augmentation part -0.2848543 magnetization
Broyden mixing:
rms(total) = 0.17794E+02 rms(broyden)= 0.17794E+02
rms(prec ) = 0.17830E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8829
2.6197 2.4625 2.3334 2.3334 2.2362 2.1863 1.6048 1.6048 1.6467 1.6467
1.3312 0.9689 0.9689 1.0277 0.4381 0.4381 0.8620 0.8620 0.7022 0.7022
0.0379 0.0105 0.0120 0.1123 0.1123 0.1534 0.1534 0.4527 0.4527 0.1882
0.3025 0.3025 0.5807 0.5807 0.3753 0.3753 0.5034 0.5034 0.5655 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4566.87287225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.62610111
PAW double counting = 747381.29336822 -746971.01404038
entropy T*S EENTRO = -0.04820099
eigenvalues EBANDS = -969.15867774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 149.29838268 eV
energy without entropy = 149.34658367 energy(sigma->0) = 149.31444967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1012
total energy-change (2. order) :-0.2367223E+00 (-0.8589736E-01)
number of electron 167.9999953 magnetization
augmentation part -0.2934146 magnetization
Broyden mixing:
rms(total) = 0.17873E+02 rms(broyden)= 0.17873E+02
rms(prec ) = 0.17911E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
2.5901 2.4653 2.3479 2.3479 2.2517 2.1819 1.6190 1.6190 1.6668 1.6668
1.5214 1.0057 1.0057 0.9079 0.9079 0.4379 0.4379 0.7915 0.7915 0.0569
0.1139 0.1139 0.0102 0.0114 0.7762 0.6077 0.6077 0.1195 0.4532 0.4532
0.2140 0.2140 0.3617 0.3617 0.3233 0.3441 0.4420 0.5355 0.5355 0.5460
0.5460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4567.98905525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.88156175
PAW double counting = 749883.09616837 -749472.74537144
entropy T*S EENTRO = -0.04720095
eigenvalues EBANDS = -968.60714684
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 149.06166034 eV
energy without entropy = 149.10886128 energy(sigma->0) = 149.07739398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2672348E+01 (-0.2771265E-01)
number of electron 167.9999967 magnetization
augmentation part -0.2723183 magnetization
Broyden mixing:
rms(total) = 0.17851E+02 rms(broyden)= 0.17851E+02
rms(prec ) = 0.17890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9050
2.5883 2.4639 2.3462 2.3462 2.2503 2.1697 1.6995 1.6995 1.7142 1.5716
1.5716 1.1974 1.1974 1.1251 0.9242 0.9242 0.4855 0.4855 0.7571 0.7571
0.6408 0.6408 0.1206 0.1206 0.0138 0.0138 0.0089 0.6467 0.6467 0.4546
0.4546 0.5518 0.5518 0.4794 0.4794 0.1578 0.1578 0.3771 0.3771 0.2921
0.2921 0.2567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4570.49265573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.55459149
PAW double counting = 754504.67495249 -754094.30465915
entropy T*S EENTRO = -0.04828505
eigenvalues EBANDS = -969.46733593
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.38931281 eV
energy without entropy = 146.43759786 energy(sigma->0) = 146.40540783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5406844E+00 (-0.2960745E-02)
number of electron 167.9999947 magnetization
augmentation part -0.2733248 magnetization
Broyden mixing:
rms(total) = 0.17888E+02 rms(broyden)= 0.17888E+02
rms(prec ) = 0.17926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
2.5880 2.4499 2.3484 2.3484 2.2505 2.1746 1.6925 1.6925 1.7181 1.5672
1.5672 1.2259 1.2259 1.1238 0.9021 0.9021 0.5371 0.5371 0.8364 0.8364
0.6719 0.6719 0.0379 0.0099 0.0137 0.1707 0.1707 0.0673 0.4456 0.4456
0.1714 0.2364 0.2364 0.5011 0.5011 0.6157 0.6157 0.5401 0.5401 0.3037
0.3037 0.3812 0.3812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4569.87440160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.41506041
PAW double counting = 753811.36537072 -753400.99202779
entropy T*S EENTRO = -0.04816019
eigenvalues EBANDS = -969.40854899
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 146.92999726 eV
energy without entropy = 146.97815745 energy(sigma->0) = 146.94605066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) :-0.2378123E+01 (-0.2076828E-01)
number of electron 167.9999963 magnetization
augmentation part -0.2401064 magnetization
Broyden mixing:
rms(total) = 0.17816E+02 rms(broyden)= 0.17816E+02
rms(prec ) = 0.17855E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.5980 2.4470 2.3267 2.3267 2.3131 2.2041 1.7181 1.7181 1.6572 1.5380
1.5380 1.2874 1.2874 1.1510 1.1510 1.0980 0.8569 0.8569 0.7881 0.7881
0.4384 0.4384 0.0111 0.0226 0.0226 0.0109 0.2520 0.2520 0.6344 0.6344
0.5725 0.5725 0.1168 0.4267 0.4267 0.2707 0.2707 0.2185 0.3200 0.3652
0.6054 0.6054 0.5252 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4572.04666280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.98256925
PAW double counting = 756754.69640945 -756344.38527365
entropy T*S EENTRO = -0.04183375
eigenvalues EBANDS = -970.12603909
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.55187411 eV
energy without entropy = 144.59370786 energy(sigma->0) = 144.56581869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1585599E+06 (-0.1512336E+06)
number of electron 164.7052581 magnetization
augmentation part -0.9828127 magnetization
Broyden mixing:
rms(total) = 0.56522E+02 rms(broyden)= 0.56498E+02
rms(prec ) = 0.56761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
2.5664 2.4132 2.4132 2.2866 2.0836 1.8845 1.6834 1.6834 1.4644 1.4644
1.2071 1.2071 1.1215 0.9419 0.9419 1.0084 0.7922 0.6330 0.6330 0.5463
0.5463 0.6091 0.6091 0.5394 0.5076 0.5076 0.4567 0.4567 0.2284 0.2284
0.0358 0.0075 0.0000 0.0173 0.0496 0.3458 0.3458 0.1917 0.1917 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4572.31458685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.04368826
PAW double counting = 756987.26867533 -756580.61797160
entropy T*S EENTRO = -0.00203577
eigenvalues EBANDS = -159526.24635631
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -158415.39588224 eV
energy without entropy = -158415.39384647 energy(sigma->0) = -158415.39520365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1574178E+06 (-0.1124340E+04)
number of electron 172.9628447 magnetization
augmentation part 0.5463106 magnetization
Broyden mixing:
rms(total) = 0.23813E+02 rms(broyden)= 0.23745E+02
rms(prec ) = 0.23839E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
2.5881 2.4104 2.3841 2.3181 2.0364 1.9539 1.7530 1.5440 1.4708 1.4708
1.2121 1.2121 1.1231 0.9312 0.9312 1.0019 0.7843 0.6460 0.6460 0.5351
0.5351 0.6178 0.6178 0.5100 0.5100 0.4615 0.4615 0.5102 0.2281 0.2281
0.3490 0.3490 0.1814 0.1814 0.2088 0.0352 0.0477 0.0176 0.0075 0.0000
0.0035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4574.80587114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.23052358
PAW double counting = 761574.28236155 -761164.61581462
entropy T*S EENTRO = -0.01824809
eigenvalues EBANDS = -2106.09942014
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -997.55376417 eV
energy without entropy = -997.53551608 energy(sigma->0) = -997.54768147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1347000E+04 (-0.9732959E+03)
number of electron 181.6423823 magnetization
augmentation part -1.2012267 magnetization
Broyden mixing:
rms(total) = 0.32949E+02 rms(broyden)= 0.32504E+02
rms(prec ) = 0.33252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8323
2.5968 2.4188 2.3551 2.3248 1.9724 1.8718 1.8718 1.5262 1.4774 1.4774
1.1626 1.1626 1.1140 0.9772 0.9772 1.0086 0.7821 0.6355 0.6355 0.5242
0.5242 0.6000 0.6000 0.5248 0.5248 0.4651 0.4651 0.5153 0.2311 0.2311
0.3459 0.3459 0.2212 0.2212 0.1512 0.0329 0.0551 0.0074 0.0138 0.0048
0.0048 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4574.67787159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 88.15119199
PAW double counting = 760461.87865422 -760052.41632720
entropy T*S EENTRO = 0.03161683
eigenvalues EBANDS = -3467.99377125
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2344.55380230 eV
energy without entropy = -2344.58541913 energy(sigma->0) = -2344.56434124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) : 0.2273434E+04 (-0.1641273E+04)
number of electron 178.5528765 magnetization
augmentation part -0.7227841 magnetization
Broyden mixing:
rms(total) = 0.19003E+02 rms(broyden)= 0.18507E+02
rms(prec ) = 0.18578E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
2.5749 2.4045 2.4045 2.3110 1.9749 1.9198 1.9198 1.5125 1.4005 1.4005
1.0816 1.0816 1.0692 1.0692 1.1192 1.0226 0.7760 0.6151 0.6151 0.5374
0.5374 0.6583 0.5518 0.5518 0.4641 0.4641 0.4999 0.4999 0.2396 0.2396
0.3589 0.3589 0.2420 0.2420 0.1342 0.0332 0.0503 0.0126 0.0126 0.0138
0.0064 0.0000 0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4583.64234817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.77645073
PAW double counting = 761354.00754274 -760944.19974951
entropy T*S EENTRO = -0.01058119
eigenvalues EBANDS = -1219.52402637
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.12000707 eV
energy without entropy = -71.10942588 energy(sigma->0) = -71.11648001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.3275884E+09 (-0.3221245E+09)
number of electron 173.0776224 magnetization
augmentation part -2.6606810 magnetization
Broyden mixing:
rms(total) = 0.20426E+03 rms(broyden)= 0.20424E+03
rms(prec ) = 0.20461E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7943
2.5739 2.3967 2.3967 2.3231 1.9854 1.9245 1.9245 1.5033 1.3809 1.3809
1.0873 1.0873 1.0641 1.0641 1.1170 1.0250 0.7552 0.6181 0.6181 0.5288
0.5288 0.6704 0.5553 0.5553 0.4657 0.4657 0.4946 0.4946 0.2392 0.2392
0.3577 0.3577 0.2412 0.2412 0.1459 0.0353 0.0508 0.0115 0.0115 0.0066
0.0109 0.0109 0.0049 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4589.07553389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.24732257
PAW double counting = 767820.82702219 -767412.87565896
entropy T*S EENTRO = 0.00392617
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.3275678E+09 (-0.2012571E+05)
number of electron 183.5494228 magnetization
augmentation part -0.9559277 magnetization
Broyden mixing:
rms(total) = 0.38387E+02 rms(broyden)= 0.38304E+02
rms(prec ) = 0.38432E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7322
2.4621 2.3026 2.3026 1.9851 1.9851 1.6267 1.4751 1.4751 1.2368 1.2368
1.0990 1.0742 0.7940 0.7940 0.7687 0.7337 0.7337 0.6238 0.6238 0.5467
0.4456 0.4456 0.1485 0.3376 0.3376 0.4354 0.1796 0.1796 0.3336 0.2606
0.1520 0.0298 0.0298 0.0316 0.0245 0.0245 0.0074 0.0052 0.0000 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4592.01029157
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.66517156
PAW double counting = 767999.99106628 -767589.41231862
entropy T*S EENTRO = -0.04299761
eigenvalues EBANDS = -21748.26663659
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -20630.60330186 eV
energy without entropy = -20630.56030425 energy(sigma->0) = -20630.58896932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) : 0.1983151E+05 (-0.5825699E+03)
number of electron 190.8268020 magnetization
augmentation part -2.1427175 magnetization
Broyden mixing:
rms(total) = 0.21382E+02 rms(broyden)= 0.21373E+02
rms(prec ) = 0.21663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7215
2.4623 2.3031 2.3031 1.9847 1.9847 1.6195 1.4781 1.4781 1.1787 1.1787
1.1596 1.0612 0.8796 0.8796 0.7705 0.7281 0.7281 0.6418 0.6418 0.5688
0.4526 0.4526 0.1670 0.3433 0.3433 0.3666 0.3666 0.1900 0.1900 0.2399
0.1329 0.0520 0.0520 0.0745 0.0745 0.0272 0.0134 0.0069 0.0056 0.0000
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4752.86036160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.96455951
PAW double counting = 834054.07734766 -833639.34329783
entropy T*S EENTRO = -0.00788887
eigenvalues EBANDS = -1800.39633760
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -799.09327404 eV
energy without entropy = -799.08538517 energy(sigma->0) = -799.09064442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1444
total energy-change (2. order) :-0.3730919E+04 (-0.3241290E+04)
number of electron 182.0262374 magnetization
augmentation part -2.5725584 magnetization
Broyden mixing:
rms(total) = 0.48771E+02 rms(broyden)= 0.48770E+02
rms(prec ) = 0.48838E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
2.4583 2.3129 2.3129 1.9936 1.9936 1.5878 1.4920 1.4538 1.1643 1.1643
1.0881 1.0881 0.8773 0.8773 0.7569 0.7012 0.7012 0.6403 0.6403 0.5695
0.4690 0.4690 0.3224 0.3224 0.3659 0.3659 0.1769 0.2710 0.2200 0.2200
0.1301 0.0899 0.0899 0.0601 0.0601 0.0306 0.0306 0.0184 0.0068 0.0053
0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4804.45757737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.58887285
PAW double counting = 801684.88523100 -801267.55437091
entropy T*S EENTRO = -0.00529551
eigenvalues EBANDS = -5500.94145802
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4530.01189326 eV
energy without entropy = -4530.00659775 energy(sigma->0) = -4530.01012809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.8400554E+05 (-0.5962792E+05)
number of electron 173.6471540 magnetization
augmentation part -3.6176813 magnetization
Broyden mixing:
rms(total) = 0.11520E+03 rms(broyden)= 0.11520E+03
rms(prec ) = 0.11527E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6928
2.4674 2.3131 2.3131 2.0008 2.0008 1.5817 1.4674 1.4674 1.1648 1.1648
1.0938 1.0938 0.8947 0.8947 0.7559 0.6930 0.6930 0.6493 0.6493 0.5853
0.4745 0.4745 0.1768 0.3308 0.3308 0.3618 0.3618 0.2718 0.2079 0.2079
0.1419 0.1419 0.1667 0.0450 0.0450 0.0464 0.0228 0.0157 0.0096 0.0071
0.0053 0.0000 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4805.53030880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.47194052
PAW double counting = 804523.67551511 -804104.51876708
entropy T*S EENTRO = -0.04405788
eigenvalues EBANDS = -89487.07625114
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88535.54922457 eV
energy without entropy = -88535.50516669 energy(sigma->0) = -88535.53453861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8382129E+05 (-0.1023669E+04)
number of electron 177.9356266 magnetization
augmentation part -2.7011794 magnetization
Broyden mixing:
rms(total) = 0.36111E+02 rms(broyden)= 0.36110E+02
rms(prec ) = 0.36215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
2.4635 2.3124 2.3124 2.0121 2.0121 1.5423 1.5423 1.4275 1.1540 1.1540
1.1066 1.1066 0.9049 0.9049 0.7606 0.6963 0.6963 0.6434 0.6434 0.1855
0.5753 0.4724 0.4724 0.2522 0.2522 0.3090 0.3090 0.3682 0.3682 0.2455
0.2455 0.2741 0.1415 0.1415 0.0423 0.0423 0.0538 0.0195 0.0266 0.0170
0.0066 0.0054 0.0000 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4829.50344147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.80849322
PAW double counting = 810179.08924304 -809758.21149397
entropy T*S EENTRO = -0.00588476
eigenvalues EBANDS = -5627.91154197
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4714.26192122 eV
energy without entropy = -4714.25603645 energy(sigma->0) = -4714.25995963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1300
total energy-change (2. order) :-0.2087032E+05 (-0.3398347E+04)
number of electron 179.7068271 magnetization
augmentation part -3.3300605 magnetization
Broyden mixing:
rms(total) = 0.31763E+02 rms(broyden)= 0.31763E+02
rms(prec ) = 0.31868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6473
2.3478 2.3478 2.0569 2.0569 1.6587 1.6587 1.4282 1.4282 1.3508 1.0521
0.9592 0.7622 0.7622 0.5190 0.5190 0.5979 0.5979 0.3533 0.3533 0.4359
0.3803 0.3803 0.2401 0.2401 0.3183 0.3183 0.1999 0.1266 0.1266 0.0746
0.0746 0.0614 0.0264 0.0264 0.0310 0.0078 0.0078 0.0061 0.0001 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4890.40772931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 138.91573020
PAW double counting = 809915.72333255 -809467.91418685
entropy T*S EENTRO = -0.02285033
eigenvalues EBANDS = -26481.34846307
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25584.58146210 eV
energy without entropy = -25584.55861177 energy(sigma->0) = -25584.57384532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.2082451E+05 (-0.1553516E+04)
number of electron 183.3589874 magnetization
augmentation part -2.3927323 magnetization
Broyden mixing:
rms(total) = 0.21818E+02 rms(broyden)= 0.21807E+02
rms(prec ) = 0.21965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6428
2.3565 2.3565 2.0570 2.0570 1.6687 1.6687 1.4163 1.4163 1.3517 1.0572
0.9641 0.7182 0.7182 0.5531 0.5531 0.5926 0.5926 0.5333 0.1708 0.1708
0.2907 0.2907 0.3343 0.3343 0.3609 0.3609 0.3254 0.3254 0.1871 0.1871
0.1596 0.0619 0.0619 0.0297 0.0298 0.0196 0.0074 0.0074 0.0061 0.0012
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4958.82210126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 148.29778579
PAW double counting = 830655.30863630 -829903.86656247
entropy T*S EENTRO = 0.00675990
eigenvalues EBANDS = -5901.46848433
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4760.07126137 eV
energy without entropy = -4760.07802127 energy(sigma->0) = -4760.07351467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.4621342E+09 (-0.4419867E+09)
number of electron 177.0287837 magnetization
augmentation part -3.6649144 magnetization
Broyden mixing:
rms(total) = 0.18729E+03 rms(broyden)= 0.18729E+03
rms(prec ) = 0.18748E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.3475 2.3475 2.0831 2.0831 1.6931 1.6664 1.3908 1.3908 1.3518 1.0557
0.9802 0.7206 0.7206 0.5696 0.5696 0.5864 0.5864 0.5230 0.1927 0.1927
0.2974 0.2974 0.3324 0.3324 0.3592 0.3592 0.3246 0.3246 0.1857 0.1857
0.1613 0.0667 0.0383 0.0383 0.0362 0.0255 0.0077 0.0077 0.0117 0.0067
0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4947.43735039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 155.25768250
PAW double counting = 814463.50503651 -813914.87357434
entropy T*S EENTRO = 0.01455878
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.4620558E+09 (-0.8222337E+05)
number of electron 182.4679561 magnetization
augmentation part -3.5708840 magnetization
Broyden mixing:
rms(total) = 0.74616E+02 rms(broyden)= 0.74615E+02
rms(prec ) = 0.74708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
2.3542 2.3542 2.1166 2.1166 1.7729 1.5783 1.3686 1.3686 1.4261 1.0310
0.9934 0.7160 0.7160 0.5924 0.5924 0.5964 0.5614 0.5286 0.3090 0.3090
0.3276 0.3276 0.3209 0.3209 0.3348 0.3348 0.1597 0.1597 0.1947 0.1947
0.1916 0.1027 0.0419 0.0419 0.0368 0.0287 0.0287 0.0055 0.0075 0.0075
0.0037 0.0012 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4943.29642006
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.43814631
PAW double counting = 811636.93345101 -811109.57244424
entropy T*S EENTRO = 0.00833231
eigenvalues EBANDS = -84031.05014755
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83106.06637752 eV
energy without entropy = -83106.07470983 energy(sigma->0) = -83106.06915496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) : 0.7479796E+05 (-0.1164078E+04)
number of electron 191.3899503 magnetization
augmentation part -4.0597176 magnetization
Broyden mixing:
rms(total) = 0.21316E+02 rms(broyden)= 0.21313E+02
rms(prec ) = 0.21546E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.3501 2.3501 2.1071 2.1071 1.7488 1.6006 1.3827 1.3827 1.4254 1.0580
0.9516 0.7182 0.7182 0.6047 0.6047 0.5963 0.5581 0.5280 0.3099 0.3099
0.3538 0.3538 0.3081 0.3081 0.3355 0.3355 0.1392 0.1392 0.1784 0.1784
0.1832 0.0669 0.0669 0.0369 0.0369 0.0277 0.0277 0.0368 0.0072 0.0071
0.0071 0.0042 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4953.52288985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.09599157
PAW double counting = 817855.32995011 -817279.02993206
entropy T*S EENTRO = 0.00562628
eigenvalues EBANDS = -9285.45290159
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8308.10145084 eV
energy without entropy = -8308.10707712 energy(sigma->0) = -8308.10332627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1388
total energy-change (2. order) :-0.1575743E+05 (-0.2429708E+04)
number of electron 183.4135357 magnetization
augmentation part -4.0746416 magnetization
Broyden mixing:
rms(total) = 0.30511E+02 rms(broyden)= 0.30509E+02
rms(prec ) = 0.30634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5426
2.3564 2.0842 1.9805 1.9805 1.4510 1.3216 1.3216 0.9963 0.9963 0.7323
0.7323 0.6528 0.5015 0.5015 0.4116 0.4116 0.3461 0.3461 0.4630 0.1943
0.1943 0.2942 0.2942 0.1864 0.1864 0.1867 0.1073 0.1073 0.0928 0.0781
0.0781 0.0347 0.0274 0.0274 0.0100 0.0100 0.0041 0.0012 0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4935.66670446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.82624230
PAW double counting = 789188.04956404 -788714.09033494
entropy T*S EENTRO = -0.02326117
eigenvalues EBANDS = -24976.09994038
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24065.53172992 eV
energy without entropy = -24065.50846874 energy(sigma->0) = -24065.52397619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.3608243E+06 (-0.5617420E+05)
number of electron 171.4860093 magnetization
augmentation part -3.9767502 magnetization
Broyden mixing:
rms(total) = 0.67854E+02 rms(broyden)= 0.67853E+02
rms(prec ) = 0.67875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
2.3544 2.0522 1.9878 1.9878 1.4328 1.3721 1.3721 1.0116 1.0116 0.7366
0.7366 0.6549 0.4993 0.4993 0.4157 0.4157 0.4619 0.3409 0.3409 0.2035
0.2035 0.2217 0.2217 0.3082 0.3082 0.1876 0.1508 0.1508 0.0834 0.0922
0.0922 0.0337 0.0663 0.0339 0.0339 0.0096 0.0096 0.0043 0.0012 0.0006
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4736.48064266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.97648266
PAW double counting = 693342.14126037 -692927.33879183
entropy T*S EENTRO = 0.00463993
eigenvalues EBANDS = -385892.61488864
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384889.83923547 eV
energy without entropy = -384889.84387540 energy(sigma->0) = -384889.84078211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.2092997E+06 (-0.1676579E+06)
number of electron 167.7692997 magnetization
augmentation part -4.0223381 magnetization
Broyden mixing:
rms(total) = 0.59563E+02 rms(broyden)= 0.59563E+02
rms(prec ) = 0.59619E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.3462 1.9937 1.9937 1.9787 1.4263 1.4263 1.4336 1.0248 1.0189 0.7373
0.7373 0.6460 0.4934 0.4934 0.4185 0.4185 0.4615 0.3564 0.3564 0.2446
0.2446 0.2942 0.2942 0.1875 0.3003 0.3003 0.2106 0.2106 0.2161 0.1293
0.0678 0.0458 0.0458 0.0305 0.0324 0.0324 0.0102 0.0102 0.0041 0.0012
0.0006 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4719.86632601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.94744635
PAW double counting = 710028.91790663 -709614.41074489
entropy T*S EENTRO = 0.01993679
eigenvalues EBANDS = -176582.21158009
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -175590.13065653 eV
energy without entropy = -175590.15059331 energy(sigma->0) = -175590.13730212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1608648E+06 (-0.3214384E+04)
number of electron 165.0544058 magnetization
augmentation part -3.9812500 magnetization
Broyden mixing:
rms(total) = 0.26773E+02 rms(broyden)= 0.26773E+02
rms(prec ) = 0.26864E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
2.3461 2.0215 1.9927 1.9927 1.4689 1.4287 1.4287 1.0690 0.9633 0.7124
0.7124 0.6811 0.4633 0.4633 0.4960 0.4801 0.4801 0.4210 0.4210 0.2353
0.2353 0.3120 0.3120 0.3057 0.3057 0.2057 0.2057 0.2091 0.2091 0.1884
0.1884 0.0402 0.0402 0.0558 0.0558 0.0359 0.0359 0.0095 0.0095 0.0042
0.0012 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4691.99562033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.71173760
PAW double counting = 693492.26909417 -693076.73487191
entropy T*S EENTRO = -0.01805691
eigenvalues EBANDS = -15734.05128690
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14725.34629958 eV
energy without entropy = -14725.32824267 energy(sigma->0) = -14725.34028061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3550951E+06 (-0.1032639E+04)
number of electron 166.3345601 magnetization
augmentation part -4.1728232 magnetization
Broyden mixing:
rms(total) = 0.38170E+02 rms(broyden)= 0.38169E+02
rms(prec ) = 0.38243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5300
2.3521 2.0126 1.9738 1.9738 1.4973 1.4418 1.4418 1.0651 0.9703 0.7205
0.7205 0.6812 0.4802 0.4802 0.4908 0.4908 0.4948 0.4259 0.4259 0.2156
0.2156 0.3134 0.3134 0.2979 0.2979 0.2016 0.2016 0.2132 0.2132 0.2069
0.1628 0.0639 0.0321 0.0468 0.0468 0.0455 0.0325 0.0325 0.0110 0.0110
0.0042 0.0004 0.0001 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4690.19799130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.14433720
PAW double counting = 684046.18582196 -683628.65941217
entropy T*S EENTRO = 0.00922366
eigenvalues EBANDS = -370827.44275533
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369820.48807129 eV
energy without entropy = -369820.49729495 energy(sigma->0) = -369820.49114584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.2814469E+06 (-0.5986189E+04)
number of electron 167.8816943 magnetization
augmentation part -5.4042154 magnetization
Broyden mixing:
rms(total) = 0.22240E+02 rms(broyden)= 0.22239E+02
rms(prec ) = 0.22427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5169
2.3880 2.3880 1.8988 1.8988 1.7226 1.2343 1.2343 0.7622 0.7247 0.7247
0.4290 0.4290 0.5819 0.4606 0.4606 0.4495 0.3543 0.3543 0.1927 0.1927
0.2020 0.2020 0.2740 0.2740 0.2088 0.1743 0.1600 0.0549 0.0549 0.0342
0.0370 0.0391 0.0391 0.0120 0.0151 0.0045 0.0069 0.0021 0.0011 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4690.01742388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.60870056
PAW double counting = 684000.67447586 -683583.07867778
entropy T*S EENTRO = -0.00963995
eigenvalues EBANDS = -89383.26146659
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88373.61132708 eV
energy without entropy = -88373.60168712 energy(sigma->0) = -88373.60811376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.7040278E+05 (-0.1320904E+05)
number of electron 163.7005206 magnetization
augmentation part -7.0645845 magnetization
Broyden mixing:
rms(total) = 0.29467E+02 rms(broyden)= 0.29466E+02
rms(prec ) = 0.29549E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5123
2.3854 2.3854 1.9069 1.9069 1.7124 1.2430 1.2430 0.7669 0.7215 0.7215
0.6021 0.4372 0.4372 0.4672 0.4672 0.4343 0.3532 0.3532 0.3271 0.3271
0.2031 0.2031 0.2270 0.2270 0.1738 0.1738 0.1694 0.0829 0.0510 0.0510
0.0660 0.0660 0.0299 0.0284 0.0205 0.0205 0.0042 0.0042 0.0023 0.0008
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4658.07567953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.53199989
PAW double counting = 618633.37489521 -618217.39868324
entropy T*S EENTRO = -0.00811952
eigenvalues EBANDS = -19006.73010785
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17970.83299035 eV
energy without entropy = -17970.82487083 energy(sigma->0) = -17970.83028384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1044884E+06 (-0.3301286E+05)
number of electron 161.5271078 magnetization
augmentation part -7.7474606 magnetization
Broyden mixing:
rms(total) = 0.34407E+02 rms(broyden)= 0.34407E+02
rms(prec ) = 0.34495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5021
2.3885 2.3885 1.8988 1.8988 1.7033 1.4032 1.1049 0.7388 0.7388 0.7511
0.5857 0.4403 0.4403 0.4767 0.4767 0.4351 0.3447 0.3447 0.3307 0.3307
0.2067 0.2067 0.2244 0.2244 0.1752 0.1752 0.1361 0.1361 0.0671 0.0671
0.0560 0.0545 0.0545 0.0262 0.0262 0.0116 0.0115 0.0036 0.0036 0.0001
0.0004 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4665.84281265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.14284850
PAW double counting = 614401.89399009 -613983.22782762
entropy T*S EENTRO = 0.01576108
eigenvalues EBANDS = -123481.63794063
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122459.18327654 eV
energy without entropy = -122459.19903761 energy(sigma->0) = -122459.18853023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2216120E+06 (-0.8556149E+05)
number of electron 159.0355200 magnetization
augmentation part -8.2817432 magnetization
Broyden mixing:
rms(total) = 0.38074E+02 rms(broyden)= 0.38074E+02
rms(prec ) = 0.38183E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4938
2.3871 2.3871 1.8985 1.8985 1.7246 1.4011 1.0909 0.7415 0.7415 0.7350
0.5921 0.4501 0.4501 0.4845 0.4845 0.4355 0.3418 0.3418 0.3285 0.3285
0.2118 0.2118 0.2237 0.2237 0.1838 0.1838 0.1745 0.1123 0.0836 0.0836
0.0565 0.0618 0.0618 0.0220 0.0220 0.0230 0.0230 0.0175 0.0044 0.0044
0.0020 0.0008 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4667.33472762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.09070742
PAW double counting = 616506.56706938 -616087.99419260
entropy T*S EENTRO = 0.01123429
eigenvalues EBANDS = -345088.00144164
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -344071.18864608 eV
energy without entropy = -344071.19988037 energy(sigma->0) = -344071.19239084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1993534E+06 (-0.8458818E+05)
number of electron 153.7061907 magnetization
augmentation part -8.7576532 magnetization
Broyden mixing:
rms(total) = 0.39585E+02 rms(broyden)= 0.39584E+02
rms(prec ) = 0.39729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.3757 2.3757 1.8849 1.8849 1.7513 1.4244 1.1270 0.7270 0.7270 0.6215
0.6215 0.4489 0.4489 0.4597 0.4597 0.4397 0.3478 0.3478 0.3270 0.3270
0.2076 0.2076 0.1861 0.1861 0.2188 0.2188 0.1907 0.1131 0.1131 0.1120
0.0560 0.0523 0.0523 0.0203 0.0203 0.0246 0.0246 0.0180 0.0180 0.0088
0.0015 0.0019 0.0011 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4670.16001262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.62075714
PAW double counting = 616627.82154732 -616209.44288399
entropy T*S EENTRO = -0.00031954
eigenvalues EBANDS = -145727.09836511
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144717.78657210 eV
energy without entropy = -144717.78625257 energy(sigma->0) = -144717.78646559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) :-0.3012270E+05 (-0.3453789E+05)
number of electron 154.9843658 magnetization
augmentation part -11.1181969 magnetization
Broyden mixing:
rms(total) = 0.21564E+02 rms(broyden)= 0.21563E+02
rms(prec ) = 0.22013E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4446
2.5006 2.3054 1.6890 1.6890 1.4711 1.3680 0.6496 0.4955 0.4955 0.5651
0.5651 0.5315 0.3869 0.3869 0.3249 0.3249 0.3145 0.1924 0.1924 0.2289
0.2289 0.1748 0.1748 0.0845 0.0845 0.0721 0.0490 0.0342 0.0342 0.0357
0.0357 0.0205 0.0270 0.0270 0.0093 0.0051 0.0051 0.0035 0.0000 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4671.70878482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.31098167
PAW double counting = 614143.48114304 -613724.84906422
entropy T*S EENTRO = -0.03119248
eigenvalues EBANDS = -175839.15826951
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174840.48248162 eV
energy without entropy = -174840.45128914 energy(sigma->0) = -174840.47208413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1016533E+06 (-0.6625122E+05)
number of electron 150.0446034 magnetization
augmentation part -13.2382976 magnetization
Broyden mixing:
rms(total) = 0.18484E+02 rms(broyden)= 0.18483E+02
rms(prec ) = 0.19419E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4373
2.5031 2.3079 1.7669 1.6817 1.4585 1.3761 0.5101 0.5101 0.6340 0.5623
0.5623 0.5359 0.3740 0.3740 0.3169 0.3169 0.3168 0.2478 0.2478 0.1954
0.1954 0.1693 0.1693 0.0823 0.0823 0.0812 0.0501 0.0426 0.0426 0.0320
0.0378 0.0378 0.0317 0.0317 0.0167 0.0174 0.0061 0.0018 0.0014 0.0014
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4681.97272328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.19532705
PAW double counting = 610338.76777406 -609918.77560614
entropy T*S EENTRO = -0.00762246
eigenvalues EBANDS = -74178.86916276
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73187.18930883 eV
energy without entropy = -73187.18168637 energy(sigma->0) = -73187.18676801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2243777E+06 (-0.1841199E+06)
number of electron 142.2447868 magnetization
augmentation part -11.9909108 magnetization
Broyden mixing:
rms(total) = 0.34822E+02 rms(broyden)= 0.34821E+02
rms(prec ) = 0.35213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4301
2.5057 2.3081 1.7839 1.6544 1.6544 1.2444 0.6452 0.5141 0.5141 0.5633
0.5633 0.5382 0.3997 0.3997 0.3189 0.3189 0.3063 0.2464 0.2464 0.1963
0.1963 0.1617 0.1617 0.0773 0.0623 0.0623 0.0567 0.0567 0.0507 0.0507
0.0492 0.0312 0.0312 0.0238 0.0238 0.0165 0.0199 0.0062 0.0015 0.0015
0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4678.30277426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.02878577
PAW double counting = 612054.62261788 -611635.11179758
entropy T*S EENTRO = -0.00304057
eigenvalues EBANDS = -298551.62135337
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -297564.91485743 eV
energy without entropy = -297564.91181686 energy(sigma->0) = -297564.91384391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1307221E+07 (-0.1572243E+07)
number of electron 142.7057555 magnetization
augmentation part -12.8689265 magnetization
Broyden mixing:
rms(total) = 0.19268E+02 rms(broyden)= 0.19267E+02
rms(prec ) = 0.20055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4212
2.5047 2.3059 1.7685 1.6635 1.6635 1.2840 0.5141 0.5141 0.6307 0.5553
0.5553 0.5545 0.3985 0.3985 0.3152 0.3152 0.3070 0.2493 0.2493 0.1952
0.1952 0.1559 0.1559 0.0681 0.0681 0.0613 0.0613 0.0568 0.0568 0.0524
0.0453 0.0453 0.0274 0.0274 0.0251 0.0251 0.0199 0.0135 0.0056 0.0016
0.0016 0.0016 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4680.60076611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.64835487
PAW double counting = 611680.75610355 -611260.93540172
entropy T*S EENTRO = -0.00382875
eigenvalues EBANDS = -1605758.06339129
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1604785.72622475 eV
energy without entropy = -1604785.72239600 energy(sigma->0) = -1604785.72494850
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1367135E+07 (-0.2005362E+06)
number of electron 140.8295588 magnetization
augmentation part -12.8637588 magnetization
Broyden mixing:
rms(total) = 0.55852E+02 rms(broyden)= 0.55852E+02
rms(prec ) = 0.56182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4123
2.5024 2.3056 1.7745 1.6628 1.6628 1.2914 0.5130 0.5130 0.6322 0.5631
0.5631 0.5117 0.4041 0.4041 0.3225 0.3225 0.3092 0.2434 0.2434 0.1978
0.1978 0.1521 0.1521 0.0884 0.0884 0.0734 0.0734 0.0520 0.0397 0.0397
0.0399 0.0399 0.0255 0.0255 0.0239 0.0239 0.0224 0.0150 0.0150 0.0054
0.0016 0.0016 0.0014 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4684.99717102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.65185255
PAW double counting = 612488.78573707 -612069.22758016
entropy T*S EENTRO = -0.01694001
eigenvalues EBANDS = -238619.30773565
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237650.63913253 eV
energy without entropy = -237650.62219251 energy(sigma->0) = -237650.63348585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.1785830E+07 (-0.1940128E+07)
number of electron 138.8983579 magnetization
augmentation part -13.9270141 magnetization
Broyden mixing:
rms(total) = 0.34777E+02 rms(broyden)= 0.34777E+02
rms(prec ) = 0.35409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3450
2.5245 2.3030 1.3627 1.3627 1.1687 0.8514 0.4494 0.4494 0.3284 0.3284
0.2999 0.2690 0.2690 0.2004 0.2004 0.1954 0.1954 0.1869 0.1479 0.1479
0.1330 0.0590 0.0608 0.0376 0.0376 0.0337 0.0337 0.0276 0.0222 0.0222
0.0239 0.0191 0.0191 0.0109 0.0080 0.0046 0.0033 0.0033 0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4685.15478209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.05506423
PAW double counting = 611972.74698321 -611553.07580756
entropy T*S EENTRO = -0.02230420
eigenvalues EBANDS = -2024446.39701912
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2023480.37516083 eV
energy without entropy = -2023480.35285663 energy(sigma->0) = -2023480.36772609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.4414298E+07 (-0.6245688E+07)
number of electron 137.1850862 magnetization
augmentation part -11.3479871 magnetization
Broyden mixing:
rms(total) = 0.57870E+02 rms(broyden)= 0.57870E+02
rms(prec ) = 0.58078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.5149 2.2977 1.3682 1.3682 1.1254 0.8971 0.4500 0.4500 0.3244 0.3244
0.2984 0.2747 0.2747 0.2414 0.2414 0.2000 0.1820 0.1820 0.1340 0.1340
0.0877 0.0877 0.0595 0.0410 0.0410 0.0389 0.0359 0.0359 0.0283 0.0229
0.0229 0.0207 0.0207 0.0234 0.0142 0.0072 0.0012 0.0000 0.0009 0.0022
0.0049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4693.24888959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.88639613
PAW double counting = 616523.81486298 -616103.21486311
entropy T*S EENTRO = -0.01427896
eigenvalues EBANDS = -6438734.07912012
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6437778.38318798 eV
energy without entropy = -6437778.36890902 energy(sigma->0) = -6437778.37842833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.5649713E+07 (-0.3514066E+06)
number of electron 136.5085840 magnetization
augmentation part -12.8967271 magnetization
Broyden mixing:
rms(total) = 0.68489E+02 rms(broyden)= 0.68489E+02
rms(prec ) = 0.68757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3310
2.5145 2.2980 1.3687 1.3687 1.1133 0.9050 0.4487 0.4487 0.3280 0.3280
0.2994 0.2784 0.2784 0.2437 0.2437 0.2021 0.1811 0.1811 0.1312 0.1312
0.0843 0.0843 0.0525 0.0417 0.0417 0.0380 0.0372 0.0372 0.0333 0.0281
0.0281 0.0211 0.0211 0.0129 0.0131 0.0131 0.0095 0.0052 0.0029 0.0029
0.0010 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4686.52342369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 24.76275649
PAW double counting = 617435.94519236 -617014.84834439
entropy T*S EENTRO = -0.00897534
eigenvalues EBANDS = -789025.13816212
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -788065.33825199 eV
energy without entropy = -788065.32927665 energy(sigma->0) = -788065.33526021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.2725460E+07 (-0.3456207E+07)
number of electron 148.2687714 magnetization
augmentation part -11.7616209 magnetization
Broyden mixing:
rms(total) = 0.10675E+03 rms(broyden)= 0.10675E+03
rms(prec ) = 0.10691E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3252
2.5149 2.2938 1.3762 1.3762 1.1791 0.8543 0.4437 0.4437 0.3309 0.3309
0.2904 0.2788 0.2788 0.2483 0.2483 0.2029 0.1866 0.1866 0.1290 0.1290
0.0863 0.0863 0.0534 0.0424 0.0424 0.0471 0.0471 0.0372 0.0365 0.0267
0.0200 0.0200 0.0242 0.0242 0.0194 0.0194 0.0075 0.0080 0.0050 0.0038
0.0038 0.0000 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4686.51884316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.92168163
PAW double counting = 616737.86517299 -616317.07291590
entropy T*S EENTRO = 0.01375212
eigenvalues EBANDS = -3514483.67408166
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3513524.99252928 eV
energy without entropy = -3513525.00628140 energy(sigma->0) = -3513524.99711332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1601010E+07 (-0.1658497E+07)
number of electron 152.0919283 magnetization
augmentation part -15.3895997 magnetization
Broyden mixing:
rms(total) = 0.58270E+02 rms(broyden)= 0.58269E+02
rms(prec ) = 0.58731E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3195
2.5130 2.2933 1.3788 1.3788 1.1642 0.8539 0.4443 0.4443 0.3300 0.3300
0.2459 0.2459 0.2866 0.2866 0.2866 0.2028 0.1917 0.1917 0.1311 0.1311
0.0817 0.0817 0.0621 0.0621 0.0541 0.0424 0.0424 0.0355 0.0364 0.0364
0.0360 0.0273 0.0273 0.0216 0.0216 0.0142 0.0142 0.0079 0.0082 0.0045
0.0045 0.0049 0.0010 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4684.47229958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.88497694
PAW double counting = 615468.76089177 -615048.02819628
entropy T*S EENTRO = 0.00236283
eigenvalues EBANDS = -1913493.91574313
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1912515.29530274 eV
energy without entropy = -1912515.29766557 energy(sigma->0) = -1912515.29609035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.2809078E+07 (-0.2606756E+07)
number of electron 153.0153984 magnetization
augmentation part -13.5522214 magnetization
Broyden mixing:
rms(total) = 0.11831E+03 rms(broyden)= 0.11831E+03
rms(prec ) = 0.11851E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2389
2.5029 2.1461 0.7807 0.4912 0.3757 0.3757 0.3081 0.3081 0.2578 0.2578
0.2374 0.2374 0.1483 0.1483 0.1040 0.1040 0.0984 0.0769 0.0769 0.0777
0.0777 0.0531 0.0318 0.0318 0.0322 0.0322 0.0302 0.0302 0.0211 0.0211
0.0163 0.0163 0.0148 0.0079 0.0079 0.0094 0.0056 0.0001 0.0014 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4667.35998623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.62442562
PAW double counting = 615692.26476809 -615271.33619444
entropy T*S EENTRO = 0.01277419
eigenvalues EBANDS = -4722594.84313650
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4721593.16464457 eV
energy without entropy = -4721593.17741877 energy(sigma->0) = -4721593.16890264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1870544E+06 (-0.3574255E+07)
number of electron 152.0620062 magnetization
augmentation part -11.9650111 magnetization
Broyden mixing:
rms(total) = 0.20837E+03 rms(broyden)= 0.20837E+03
rms(prec ) = 0.20847E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2349
2.4964 2.1619 0.7799 0.4969 0.3797 0.3797 0.3140 0.3140 0.2544 0.2544
0.2266 0.2266 0.1335 0.1335 0.1067 0.1067 0.1044 0.1044 0.0828 0.0828
0.0505 0.0505 0.0544 0.0439 0.0439 0.0375 0.0312 0.0312 0.0307 0.0233
0.0233 0.0186 0.0135 0.0135 0.0090 0.0090 0.0075 0.0007 0.0007 0.0007
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4664.49184502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.80675955
PAW double counting = 626527.10839151 -626106.37591375
entropy T*S EENTRO = -0.00715721
eigenvalues EBANDS = -4535544.29430742
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4534538.78136763 eV
energy without entropy = -4534538.77421042 energy(sigma->0) = -4534538.77898189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2679330E+07 (-0.1768462E+07)
number of electron 150.1102658 magnetization
augmentation part -12.5786514 magnetization
Broyden mixing:
rms(total) = 0.20861E+03 rms(broyden)= 0.20861E+03
rms(prec ) = 0.20874E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2309
2.4977 2.1597 0.7860 0.4927 0.3837 0.3837 0.3111 0.3111 0.2843 0.2369
0.2369 0.2295 0.1242 0.1242 0.1016 0.1016 0.1023 0.1023 0.0969 0.0969
0.0614 0.0614 0.0595 0.0412 0.0412 0.0311 0.0305 0.0305 0.0235 0.0235
0.0242 0.0242 0.0177 0.0160 0.0160 0.0099 0.0099 0.0076 0.0011 0.0011
0.0001 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4667.39735590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.29408395
PAW double counting = 624097.73460462 -623676.80429000
entropy T*S EENTRO = 0.00169194
eigenvalues EBANDS = -1856210.47684666
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1855209.17540735 eV
energy without entropy = -1855209.17709929 energy(sigma->0) = -1855209.17597133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1180
total energy-change (2. order) :-0.5938489E+07 (-0.7529778E+07)
number of electron 158.1521177 magnetization
augmentation part -10.9373852 magnetization
Broyden mixing:
rms(total) = 0.14168E+03 rms(broyden)= 0.14168E+03
rms(prec ) = 0.14181E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2254
2.4977 2.1593 0.7902 0.4623 0.3895 0.3895 0.3030 0.3030 0.2780 0.2390
0.2390 0.2330 0.1400 0.1400 0.1050 0.1050 0.1026 0.1026 0.0799 0.0799
0.0601 0.0601 0.0603 0.0477 0.0477 0.0358 0.0279 0.0279 0.0260 0.0260
0.0244 0.0244 0.0167 0.0156 0.0156 0.0097 0.0097 0.0094 0.0073 0.0010
0.0010 0.0001 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4662.91769656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.83184941
PAW double counting = 623252.80052626 -622832.14357174
entropy T*S EENTRO = 0.00813611
eigenvalues EBANDS = -7794700.58410792
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7793698.53215973 eV
energy without entropy = -7793698.54029584 energy(sigma->0) = -7793698.53487177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.5063727E+07 (-0.1420292E+07)
number of electron 152.7470952 magnetization
augmentation part -13.1355641 magnetization
Broyden mixing:
rms(total) = 0.18921E+03 rms(broyden)= 0.18921E+03
rms(prec ) = 0.18932E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2210
2.5000 2.1541 0.7783 0.4791 0.3792 0.3792 0.3136 0.3136 0.2418 0.2418
0.2485 0.2485 0.1490 0.1490 0.1080 0.1080 0.0962 0.0962 0.0920 0.0642
0.0652 0.0652 0.0536 0.0536 0.0468 0.0435 0.0329 0.0329 0.0258 0.0258
0.0263 0.0186 0.0128 0.0128 0.0180 0.0136 0.0136 0.0125 0.0066 0.0024
0.0012 0.0012 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4662.48528298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.63645555
PAW double counting = 623312.64538490 -622892.00232283
entropy T*S EENTRO = -0.01630586
eigenvalues EBANDS = -2730987.63650609
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2729971.38587261 eV
energy without entropy = -2729971.36956675 energy(sigma->0) = -2729971.38043732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.6913721E+06 (-0.3178584E+07)
number of electron 148.4362491 magnetization
augmentation part -10.4482554 magnetization
Broyden mixing:
rms(total) = 0.29602E+03 rms(broyden)= 0.29602E+03
rms(prec ) = 0.29607E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1879
2.2388 2.1722 0.3388 0.3388 0.2486 0.2486 0.2104 0.2104 0.2001 0.1563
0.1563 0.1313 0.1313 0.0733 0.0733 0.0532 0.0532 0.0488 0.0488 0.0403
0.0403 0.0343 0.0322 0.0322 0.0283 0.0283 0.0233 0.0233 0.0179 0.0179
0.0137 0.0131 0.0131 0.0060 0.0060 0.0039 0.0039 0.0026 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4664.54283865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.49479599
PAW double counting = 624457.71322691 -624037.28437330
entropy T*S EENTRO = -0.00506803
eigenvalues EBANDS = -3422348.31137202
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3421343.46292440 eV
energy without entropy = -3421343.45785637 energy(sigma->0) = -3421343.46123505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1856721E+08 (-0.5998661E+07)
number of electron 148.0265796 magnetization
augmentation part -9.9503039 magnetization
Broyden mixing:
rms(total) = 0.33862E+03 rms(broyden)= 0.33862E+03
rms(prec ) = 0.33868E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1836
2.2305 2.1794 0.3405 0.3405 0.2534 0.2534 0.2104 0.2104 0.2020 0.1570
0.1570 0.1302 0.1302 0.0676 0.0676 0.0555 0.0555 0.0529 0.0529 0.0408
0.0408 0.0286 0.0286 0.0313 0.0281 0.0281 0.0210 0.0210 0.0206 0.0206
0.0149 0.0149 0.0101 0.0101 0.0086 0.0046 0.0033 0.0033 0.0027 0.0001
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4657.55983015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.27507702
PAW double counting = 639245.97456177 -638822.08797683
entropy T*S EENTRO = -0.00236783
eigenvalues EBANDS = -21989556.26220432
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21988549.19003564 eV
energy without entropy =-21988549.18766781 energy(sigma->0) =-21988549.18924636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1446317E+08 (-0.7086551E+07)
number of electron 142.5091369 magnetization
augmentation part -8.1436865 magnetization
Broyden mixing:
rms(total) = 0.31260E+03 rms(broyden)= 0.31260E+03
rms(prec ) = 0.31264E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
2.2224 2.1912 0.3405 0.3405 0.2605 0.2605 0.2140 0.2140 0.2020 0.1547
0.1547 0.1307 0.1307 0.0651 0.0651 0.0624 0.0624 0.0542 0.0542 0.0401
0.0401 0.0298 0.0298 0.0313 0.0294 0.0294 0.0211 0.0211 0.0191 0.0191
0.0150 0.0150 0.0088 0.0088 0.0064 0.0064 0.0027 0.0028 0.0028 0.0024
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4657.46561455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.56602504
PAW double counting = 639215.22050759 -638791.32466087
entropy T*S EENTRO = -0.01022166
eigenvalues EBANDS = -7526388.99026338
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7525382.53152313 eV
energy without entropy = -7525382.52130148 energy(sigma->0) = -7525382.52811592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.8894307E+07 (-0.1384888E+08)
number of electron 148.3635306 magnetization
augmentation part -7.6212254 magnetization
Broyden mixing:
rms(total) = 0.32910E+03 rms(broyden)= 0.32910E+03
rms(prec ) = 0.32915E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1757
2.2225 2.1914 0.3386 0.3386 0.2551 0.2551 0.2100 0.2100 0.1994 0.1614
0.1614 0.1304 0.1304 0.0675 0.0675 0.0643 0.0579 0.0485 0.0485 0.0381
0.0381 0.0372 0.0372 0.0323 0.0271 0.0271 0.0209 0.0209 0.0199 0.0175
0.0175 0.0116 0.0095 0.0095 0.0084 0.0061 0.0061 0.0050 0.0026 0.0026
0.0014 0.0005 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4656.11349904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 30.50254314
PAW double counting = 639326.80602753 -638902.79218035
entropy T*S EENTRO = -0.01358224
eigenvalues EBANDS = -16420687.94937091
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16419689.08735717 eV
energy without entropy =-16419689.07377492 energy(sigma->0) =-16419689.08282975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2996755E+14 (-0.1731051E+14)
number of electron 171.3124038 magnetization
augmentation part -6.8183008 magnetization
Broyden mixing:
rms(total) = 0.59693E+03 rms(broyden)= 0.59693E+03
rms(prec ) = 0.59706E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1716
2.2222 2.1885 0.3360 0.3360 0.2461 0.2461 0.2087 0.2087 0.1974 0.1626
0.1626 0.1342 0.1342 0.0726 0.0726 0.0622 0.0622 0.0430 0.0430 0.0411
0.0411 0.0388 0.0388 0.0307 0.0284 0.0284 0.0226 0.0226 0.0186 0.0144
0.0144 0.0105 0.0105 0.0097 0.0097 0.0067 0.0067 0.0051 0.0051 0.0031
0.0025 0.0013 0.0000 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4656.95745168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.71731946
PAW double counting = 639432.70896738 -639012.10796373
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2996757E+14 (-0.8297123E+04)
number of electron 184.0926949 magnetization
augmentation part 0.0391204 magnetization
Broyden mixing:
rms(total) = 0.63776E+02 rms(broyden)= 0.63755E+02
rms(prec ) = 0.64131E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1676
2.2659 1.6392 0.3322 0.3322 0.1897 0.1897 0.2014 0.2014 0.1276 0.1276
0.1579 0.1294 0.1294 0.0543 0.0543 0.0564 0.0564 0.0452 0.0452 0.0454
0.0454 0.0280 0.0280 0.0309 0.0309 0.0302 0.0185 0.0186 0.0186 0.0108
0.0108 0.0119 0.0119 0.0083 0.0083 0.0033 0.0010 0.0023 0.0023 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4661.02248511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.24304445
PAW double counting = 639395.39363639 -638971.51016394
entropy T*S EENTRO = 0.00876844
eigenvalues EBANDS = -11861.30428554
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10810.71878060 eV
energy without entropy = -10810.72754904 energy(sigma->0) = -10810.72170342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9643738E+07 (-0.7545260E+07)
number of electron 170.7111616 magnetization
augmentation part -6.6894984 magnetization
Broyden mixing:
rms(total) = 0.52883E+03 rms(broyden)= 0.52882E+03
rms(prec ) = 0.52889E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1699
2.2696 1.6681 0.3312 0.3312 0.2058 0.2058 0.2016 0.2016 0.1628 0.1628
0.1346 0.1346 0.1117 0.0876 0.0876 0.0734 0.0734 0.0483 0.0483 0.0492
0.0492 0.0451 0.0451 0.0333 0.0238 0.0238 0.0233 0.0203 0.0203 0.0182
0.0131 0.0131 0.0108 0.0091 0.0091 0.0039 0.0039 0.0015 0.0015 0.0037
0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4613.68586557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.72016212
PAW double counting = 646816.59608761 -646394.76543828
entropy T*S EENTRO = 0.00693752
eigenvalues EBANDS = -9655669.42244272
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9654549.07785464 eV
energy without entropy = -9654549.08479215 energy(sigma->0) = -9654549.08016714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.7343690E+07 (-0.4942382E+06)
number of electron 171.5951973 magnetization
augmentation part -2.5948012 magnetization
Broyden mixing:
rms(total) = 0.17394E+03 rms(broyden)= 0.17394E+03
rms(prec ) = 0.17398E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1735
2.2680 1.6824 0.3322 0.3322 0.2274 0.2274 0.1986 0.1986 0.1961 0.1961
0.1620 0.1620 0.1304 0.1304 0.1060 0.1060 0.0541 0.0541 0.0480 0.0480
0.0424 0.0431 0.0431 0.0368 0.0368 0.0361 0.0352 0.0352 0.0178 0.0177
0.0177 0.0100 0.0100 0.0076 0.0076 0.0094 0.0094 0.0035 0.0033 0.0033
0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4626.57473296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.15470812
PAW double counting = 660416.71497313 -659993.30304750
entropy T*S EENTRO = -0.00523729
eigenvalues EBANDS = -2311939.63086142
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2310859.17149322 eV
energy without entropy = -2310859.16625592 energy(sigma->0) = -2310859.16974745
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.3641626E+07 (-0.5575111E+07)
number of electron 169.7871522 magnetization
augmentation part -5.1150653 magnetization
Broyden mixing:
rms(total) = 0.22204E+03 rms(broyden)= 0.22204E+03
rms(prec ) = 0.22205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1850
2.2680 1.6736 0.4321 0.4321 0.3158 0.3158 0.2817 0.2091 0.2091 0.1994
0.1994 0.1669 0.1669 0.1376 0.1376 0.0813 0.0813 0.0609 0.0609 0.0503
0.0503 0.0448 0.0448 0.0451 0.0451 0.0355 0.0278 0.0256 0.0256 0.0223
0.0223 0.0179 0.0113 0.0113 0.0102 0.0102 0.0096 0.0035 0.0035 0.0043
0.0043 0.0008 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4653.36880196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.11468496
PAW double counting = 667568.28319051 -667142.64835082
entropy T*S EENTRO = -0.00954247
eigenvalues EBANDS = -5953545.39537900
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5952485.55149409 eV
energy without entropy = -5952485.54195161 energy(sigma->0) = -5952485.54831326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2326926E+07 (-0.5684665E+07)
number of electron 169.4651432 magnetization
augmentation part -5.5267602 magnetization
Broyden mixing:
rms(total) = 0.29901E+03 rms(broyden)= 0.29901E+03
rms(prec ) = 0.29903E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1800
2.2687 1.3282 0.4588 0.4588 0.3266 0.3266 0.3083 0.2412 0.2412 0.1922
0.1922 0.1502 0.1502 0.1457 0.1457 0.1498 0.1209 0.0673 0.0673 0.0546
0.0526 0.0526 0.0419 0.0419 0.0416 0.0416 0.0400 0.0400 0.0287 0.0287
0.0183 0.0186 0.0186 0.0121 0.0121 0.0088 0.0088 0.0036 0.0038 0.0038
0.0036 0.0036 0.0004 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4652.39108535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.82613047
PAW double counting = 671899.46658540 -671470.78027018
entropy T*S EENTRO = -0.01156143
eigenvalues EBANDS = -8280472.24948865
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8279411.66698504 eV
energy without entropy = -8279411.65542361 energy(sigma->0) = -8279411.66313123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.6114144E+07 (-0.1620147E+07)
number of electron 168.7824104 magnetization
augmentation part -5.0551097 magnetization
Broyden mixing:
rms(total) = 0.31767E+03 rms(broyden)= 0.31767E+03
rms(prec ) = 0.31769E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1494
2.2848 0.4909 0.4061 0.4061 0.1979 0.2030 0.2030 0.1925 0.1925 0.1692
0.1681 0.1681 0.1001 0.1001 0.0746 0.0746 0.0730 0.0529 0.0421 0.0421
0.0395 0.0395 0.0340 0.0281 0.0281 0.0255 0.0255 0.0163 0.0163 0.0156
0.0149 0.0149 0.0085 0.0085 0.0082 0.0058 0.0017 0.0013 0.0009 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4654.47627259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.84203378
PAW double counting = 680746.90926945 -680317.99878952
entropy T*S EENTRO = 0.03337796
eigenvalues EBANDS = -2166326.88715991
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2165268.10483614 eV
energy without entropy = -2165268.13821410 energy(sigma->0) = -2165268.11596212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.7151834E+06 (-0.1211126E+07)
number of electron 171.0702615 magnetization
augmentation part -5.7347740 magnetization
Broyden mixing:
rms(total) = 0.41336E+03 rms(broyden)= 0.41336E+03
rms(prec ) = 0.41338E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1488
2.2855 0.5005 0.4134 0.4134 0.2179 0.1985 0.2014 0.2014 0.1705 0.1705
0.1741 0.1741 0.1112 0.1112 0.0847 0.0847 0.0626 0.0626 0.0449 0.0449
0.0429 0.0370 0.0370 0.0356 0.0318 0.0318 0.0288 0.0168 0.0168 0.0168
0.0168 0.0135 0.0135 0.0143 0.0055 0.0048 0.0030 0.0030 0.0026 0.0008
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4666.73422946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.72935486
PAW double counting = 680194.50479821 -679766.33804230
entropy T*S EENTRO = -0.00551320
eigenvalues EBANDS = -1451129.30382835
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1450084.67475554 eV
energy without entropy = -1450084.66924235 energy(sigma->0) = -1450084.67291781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3057195E+12 (-0.1740380E+12)
number of electron 168.3797687 magnetization
augmentation part -7.3583367 magnetization
Broyden mixing:
rms(total) = 0.10993E+04 rms(broyden)= 0.10993E+04
rms(prec ) = 0.10994E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1465
2.2842 0.5205 0.4018 0.4018 0.2570 0.2570 0.2032 0.1953 0.1953 0.1777
0.1777 0.1125 0.0946 0.0868 0.0868 0.0720 0.0720 0.0458 0.0458 0.0461
0.0461 0.0444 0.0444 0.0333 0.0339 0.0339 0.0208 0.0208 0.0230 0.0214
0.0214 0.0147 0.0146 0.0114 0.0114 0.0066 0.0066 0.0049 0.0016 0.0013
0.0015 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4663.20182283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.59135532
PAW double counting = 678485.49786814 -678056.10002980
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.3057210E+12 (-0.7185062E+04)
number of electron 175.2334459 magnetization
augmentation part 4.6944770 magnetization
Broyden mixing:
rms(total) = 0.71278E+02 rms(broyden)= 0.71273E+02
rms(prec ) = 0.71391E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1516
2.2839 0.5492 0.5492 0.5215 0.2270 0.2270 0.2033 0.2033 0.1986 0.1766
0.1766 0.1148 0.0982 0.0982 0.0967 0.0967 0.0791 0.0791 0.0483 0.0483
0.0457 0.0457 0.0458 0.0458 0.0315 0.0328 0.0189 0.0189 0.0198 0.0198
0.0155 0.0155 0.0176 0.0176 0.0152 0.0114 0.0114 0.0053 0.0028 0.0018
0.0018 0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4651.84220704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.00665541
PAW double counting = 677364.31992226 -676936.66578321
entropy T*S EENTRO = -0.00529449
eigenvalues EBANDS = -454.79751547
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.48848216 eV
energy without entropy = 603.49377665 energy(sigma->0) = 603.49024699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.9153765E+03 (-0.1481367E+04)
number of electron 168.7003682 magnetization
augmentation part -1.3026257 magnetization
Broyden mixing:
rms(total) = 0.41445E+02 rms(broyden)= 0.41444E+02
rms(prec ) = 0.41548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1731
2.2942 0.7991 0.7991 0.5135 0.5135 0.2879 0.2879 0.2024 0.1834 0.1834
0.1613 0.1613 0.1069 0.1069 0.1052 0.1052 0.1020 0.1020 0.0680 0.0467
0.0467 0.0459 0.0459 0.0340 0.0382 0.0382 0.0243 0.0243 0.0243 0.0214
0.0214 0.0209 0.0209 0.0153 0.0129 0.0129 0.0125 0.0083 0.0083 0.0049
0.0018 0.0018 0.0006 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4531.11029777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.92666764
PAW double counting = 713703.15223302 -713280.95707237
entropy T*S EENTRO = -0.00864205
eigenvalues EBANDS = -1495.36364776
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311.88805460 eV
energy without entropy = -311.87941254 energy(sigma->0) = -311.88517391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.9069833E+04 (-0.6607482E+04)
number of electron 168.5356785 magnetization
augmentation part -2.6999926 magnetization
Broyden mixing:
rms(total) = 0.12668E+03 rms(broyden)= 0.12668E+03
rms(prec ) = 0.12670E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1714
2.2600 0.8468 0.8468 0.5396 0.2684 0.1871 0.1871 0.1835 0.1835 0.1607
0.1341 0.1035 0.1035 0.0990 0.0945 0.0945 0.0638 0.0638 0.0402 0.0419
0.0419 0.0335 0.0335 0.0271 0.0271 0.0270 0.0270 0.0254 0.0254 0.0195
0.0163 0.0163 0.0102 0.0102 0.0041 0.0041 0.0014 0.0014 0.0011 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4486.94869955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.82814326
PAW double counting = 722454.70886657 -722028.94052602
entropy T*S EENTRO = -0.01768396
eigenvalues EBANDS = -10592.82371097
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9381.72090598 eV
energy without entropy = -9381.70322202 energy(sigma->0) = -9381.71501133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1021073E+05 (-0.1419095E+05)
number of electron 167.9536818 magnetization
augmentation part -3.2011254 magnetization
Broyden mixing:
rms(total) = 0.21457E+03 rms(broyden)= 0.21457E+03
rms(prec ) = 0.21458E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1700
2.2518 0.8437 0.8437 0.5532 0.2499 0.1899 0.1899 0.1821 0.1821 0.1660
0.1577 0.1193 0.1002 0.1002 0.0933 0.0933 0.0900 0.0604 0.0604 0.0450
0.0450 0.0412 0.0353 0.0353 0.0269 0.0269 0.0260 0.0260 0.0234 0.0234
0.0171 0.0159 0.0159 0.0124 0.0124 0.0041 0.0034 0.0034 0.0017 0.0010
0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4478.97411877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.03370273
PAW double counting = 715183.86650453 -714757.99810153
entropy T*S EENTRO = 0.00023249
eigenvalues EBANDS = -20809.84913067
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19592.44820652 eV
energy without entropy = -19592.44843901 energy(sigma->0) = -19592.44828401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.4211598E+05 (-0.4334732E+05)
number of electron 168.0267007 magnetization
augmentation part -4.5789842 magnetization
Broyden mixing:
rms(total) = 0.31706E+03 rms(broyden)= 0.31706E+03
rms(prec ) = 0.31708E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1664
2.2520 0.8404 0.8404 0.5549 0.2414 0.1820 0.1820 0.1846 0.1846 0.1601
0.1601 0.1064 0.1023 0.1023 0.1033 0.1033 0.0695 0.0676 0.0676 0.0490
0.0453 0.0426 0.0426 0.0361 0.0361 0.0269 0.0269 0.0285 0.0285 0.0174
0.0181 0.0181 0.0142 0.0142 0.0143 0.0143 0.0042 0.0042 0.0015 0.0010
0.0010 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4490.36606904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.71484311
PAW double counting = 715586.51461884 -715161.17154605
entropy T*S EENTRO = -0.00749158
eigenvalues EBANDS = -62913.58286974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61708.42580975 eV
energy without entropy = -61708.41831817 energy(sigma->0) = -61708.42331256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1745080E+05 (-0.7375501E+05)
number of electron 169.8409257 magnetization
augmentation part -4.9005794 magnetization
Broyden mixing:
rms(total) = 0.40065E+03 rms(broyden)= 0.40065E+03
rms(prec ) = 0.40067E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1629
2.2521 0.8175 0.8175 0.5746 0.2454 0.1837 0.1837 0.1901 0.1901 0.1628
0.1628 0.1065 0.1065 0.0974 0.1039 0.1039 0.0674 0.0674 0.0588 0.0588
0.0450 0.0450 0.0421 0.0351 0.0351 0.0275 0.0275 0.0280 0.0280 0.0192
0.0183 0.0183 0.0157 0.0157 0.0129 0.0120 0.0087 0.0087 0.0034 0.0034
0.0000 0.0017 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4490.40295715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.87118172
PAW double counting = 715277.12434837 -714851.74661293
entropy T*S EENTRO = -0.04286576
eigenvalues EBANDS = -80364.49921550
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79159.22341655 eV
energy without entropy = -79159.18055080 energy(sigma->0) = -79159.20912797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.2194741E+05 (-0.8017829E+05)
number of electron 169.1154911 magnetization
augmentation part -4.9467070 magnetization
Broyden mixing:
rms(total) = 0.48206E+03 rms(broyden)= 0.48206E+03
rms(prec ) = 0.48207E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1600
2.2484 0.8184 0.8184 0.5760 0.2379 0.2078 0.2078 0.1791 0.1791 0.1548
0.1548 0.1044 0.1044 0.1146 0.1146 0.0814 0.0759 0.0686 0.0686 0.0437
0.0443 0.0443 0.0404 0.0344 0.0344 0.0312 0.0312 0.0244 0.0244 0.0241
0.0241 0.0189 0.0169 0.0169 0.0156 0.0156 0.0130 0.0121 0.0061 0.0061
0.0016 0.0016 0.0008 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -1827.16121907
-Hartree energ DENC = -4505.64235794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.12591298
PAW double counting = 716896.42110534 -716471.04876774
entropy T*S EENTRO = -0.01689238
eigenvalues EBANDS = -102301.94657203
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101106.63486707 eV
energy without entropy = -101106.61797470 energy(sigma->0) = -101106.62923628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
-----------------------------------------------------------------------------
| |
| 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!!! <---- |
| |
-----------------------------------------------------------------------------