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 10:15:40
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 0.253 0.258 0.383- 9 2.08 29 2.12 3 2.33 10 2.51 2 2.55
2 0.378 0.311 0.024- 12 2.17 19 2.31 9 2.54 1 2.55 4 2.56
3 0.537 0.273 0.526- 9 1.76 1 2.33 4 2.41 13 2.45 12 2.62
4 0.614 0.352 0.748- 9 2.25 3 2.41 2 2.56 14 2.66
5 0.785 0.458 0.515- 11 0.42 42 1.17
6 0.914 0.491 0.967- 26 0.75 40 1.69 23 2.41 11 2.43 8 2.55
7 0.403 0.435 0.508- 21 2.27 19 2.34 20 2.48
8 0.744 0.552 0.253- 17 1.48 33 1.81 6 2.55
9 0.374 0.322 0.556- 3 1.76 1 2.08 4 2.25 21 2.53 2 2.54
10 0.100 0.234 0.990- 12 1.88 24 1.99 1 2.51
11 0.777 0.467 0.580- 5 0.42 42 1.47 26 2.06 6 2.43
12 0.329 0.234 0.863- 10 1.88 30 2.13 2 2.17 22 2.33 3 2.62
13 0.781 0.267 0.234- 15 1.95 24 2.07 3 2.45 22 2.65
14 0.837 0.373 0.112- 16 2.16 4 2.66
15 0.922 0.271 0.533- 35 0.72 13 1.95 24 2.52
16 0.069 0.369 0.884- 14 2.16 21 2.27 19 2.30
17 0.719 0.591 0.455- 8 1.48
18 0.266 0.542 0.789- 23 1.55 20 2.51
19 0.269 0.389 0.184- 21 1.93 16 2.30 2 2.31 7 2.34
20 0.390 0.503 0.175- 33 1.60 23 1.98 7 2.48 18 2.51
21 0.144 0.392 0.493- 19 1.93 7 2.27 16 2.27 9 2.53
22 0.588 0.196 0.000- 24 2.13 12 2.33 13 2.65
23 0.225 0.487 0.904- 40 0.83 18 1.55 20 1.98 6 2.41
24 0.847 0.223 0.926- 32 1.82 10 1.99 13 2.07 22 2.13 15 2.52
25 0.397 0.751 0.763-
26 0.855 0.507 0.890- 6 0.75 11 2.06
27 0.077 0.628 0.633- 28 1.72
28 0.125 0.640 0.937- 27 1.72
29 0.102 0.188 0.386- 1 2.12
30 0.344 0.153 0.758- 12 2.13
31 0.585 0.163 0.427-
32 0.870 0.160 0.768- 24 1.82
33 0.562 0.511 0.339- 20 1.60 8 1.81
34 0.706 0.783 0.910-
35 0.963 0.246 0.518- 15 0.72
36 0.174 0.165 0.680-
37 0.412 0.178 0.402-
38 0.698 0.157 0.747-
39 0.262 0.898 0.947-
40 0.134 0.499 0.968- 23 0.83 6 1.69
41 0.780 0.906 0.221-
42 0.745 0.470 0.313- 5 1.17 11 1.47
43 0.118 0.567 0.171-
44 0.813 0.726 0.571-
-----------------------------------------------------------------------------
| |
| 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)
0.253446910 0.258285940 0.383272870
0.378070640 0.311353510 0.023504800
0.536748900 0.272804360 0.525603370
0.614018060 0.351977350 0.748039710
0.785162700 0.458159880 0.514705190
0.914288400 0.490941840 0.967360560
0.402679660 0.435260880 0.507500370
0.744218130 0.552146170 0.253085490
0.374232250 0.321652760 0.556497530
0.099733520 0.233707270 0.989853960
0.776949370 0.466865820 0.579908930
0.328712660 0.234175750 0.863168060
0.780669190 0.267415780 0.234333670
0.837412820 0.372940370 0.111658550
0.921644190 0.271191440 0.532845030
0.068819730 0.368879290 0.883595290
0.719269370 0.590739340 0.454760490
0.265662980 0.542093260 0.788935260
0.269360540 0.389255440 0.184224860
0.390109900 0.502501240 0.175194430
0.143749460 0.392174700 0.493467310
0.588311350 0.196485910 0.000035660
0.224894340 0.487343920 0.904397790
0.846871550 0.223328980 0.925914220
0.396869040 0.750761770 0.762656860
0.854710890 0.507424220 0.889768580
0.077363190 0.627638220 0.632720700
0.125107030 0.640462610 0.937160910
0.102219550 0.187986270 0.385889930
0.344070430 0.153096750 0.757556300
0.584908120 0.163136430 0.426575610
0.870444470 0.160372530 0.768185500
0.561763660 0.510910020 0.338997340
0.705704660 0.782991750 0.910062320
0.963268820 0.245982380 0.517775730
0.174331910 0.165195130 0.680079130
0.412033090 0.178311140 0.401538560
0.698274510 0.157414280 0.747488050
0.261652390 0.897579010 0.946614230
0.134035400 0.498552310 0.967793830
0.779810450 0.905838440 0.221344890
0.744983850 0.469597080 0.312923230
0.117745970 0.566548700 0.170515380
0.813214810 0.725955550 0.571156170
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)
0.25344691 0.25828594 0.38327287
0.37807064 0.31135351 0.02350480
0.53674890 0.27280436 0.52560337
0.61401806 0.35197735 0.74803971
0.78516270 0.45815988 0.51470519
0.91428840 0.49094184 0.96736056
0.40267966 0.43526088 0.50750037
0.74421813 0.55214617 0.25308549
0.37423225 0.32165276 0.55649753
0.09973352 0.23370727 0.98985396
0.77694937 0.46686582 0.57990893
0.32871266 0.23417575 0.86316806
0.78066919 0.26741578 0.23433367
0.83741282 0.37294037 0.11165855
0.92164419 0.27119144 0.53284503
0.06881973 0.36887929 0.88359529
0.71926937 0.59073934 0.45476049
0.26566298 0.54209326 0.78893526
0.26936054 0.38925544 0.18422486
0.39010990 0.50250124 0.17519443
0.14374946 0.39217470 0.49346731
0.58831135 0.19648591 0.00003566
0.22489434 0.48734392 0.90439779
0.84687155 0.22332898 0.92591422
0.39686904 0.75076177 0.76265686
0.85471089 0.50742422 0.88976858
0.07736319 0.62763822 0.63272070
0.12510703 0.64046261 0.93716091
0.10221955 0.18798627 0.38588993
0.34407043 0.15309675 0.75755630
0.58490812 0.16313643 0.42657561
0.87044447 0.16037253 0.76818550
0.56176366 0.51091002 0.33899734
0.70570466 0.78299175 0.91006232
0.96326882 0.24598238 0.51777573
0.17433191 0.16519513 0.68007913
0.41203309 0.17831114 0.40153856
0.69827451 0.15741428 0.74748805
0.26165239 0.89757901 0.94661423
0.13403540 0.49855231 0.96779383
0.77981045 0.90583844 0.22134489
0.74498385 0.46959708 0.31292323
0.11774597 0.56654870 0.17051538
0.81321481 0.72595555 0.57115617
position of ions in cartesian coordinates (Angst):
1.94218902 6.54140137 2.07681387
2.89719312 7.88540126 0.12736381
4.11316050 6.90909778 2.84805019
4.70528180 8.91424876 4.05335041
6.01678029 11.60344875 2.78899698
7.00628344 12.43369123 5.24176895
3.08577450 11.02350410 2.74995673
5.70301795 13.98376433 1.37137663
2.86777915 8.14624213 3.01545421
0.76426794 5.91891706 5.36365236
5.95384072 11.82393713 3.14231193
2.51895798 5.93078188 4.67718834
5.98234607 6.77262553 1.26976745
6.41717818 9.44516240 0.60503637
7.06265159 6.86824865 2.88729006
0.52737247 9.34231067 4.78787595
5.51183311 14.96118267 2.46417883
2.03580198 13.72916232 4.27494827
2.06413675 9.85836112 0.99824635
2.98945117 12.72644690 0.94931379
1.10156649 9.93229489 2.67391677
4.50828871 4.97624145 0.00019323
1.72338782 12.34256959 4.90059700
6.48966137 5.65607441 5.01718657
3.04124714 19.01394274 4.13255534
6.54973502 12.85112728 4.82132672
0.59284186 15.89569109 3.42847937
0.95870768 16.22048415 5.07812822
0.78331863 4.76097787 2.09099475
2.63664611 3.87735891 4.10491729
4.48220941 4.13162585 2.31145540
6.67030302 4.06162677 4.16251300
4.30485110 12.93940935 1.83690116
5.40788538 19.83020566 4.93129099
7.38162529 6.22979895 2.80563510
1.33592286 4.18376490 3.68509718
3.15745077 4.51594359 2.17578889
5.35094740 3.98670554 4.05036117
2.00506843 22.73226552 5.12935227
1.02712667 12.62643551 5.24411668
5.97576546 22.94144550 1.19938606
5.70888574 11.89310957 1.69561520
0.90229914 14.34852569 0.92395975
6.23174641 18.38569545 3.09488396
--------------------------------------------------------------------------------------------------------
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 107435. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4319. 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 1441
Maximum index for augmentation-charges 1107 (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 : 904
total energy-change (2. order) : 0.1479522E+04 (-0.5908111E+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 = 13448.33906318
-Hartree energ DENC = -19285.23915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.38100045
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01654444
eigenvalues EBANDS = -187.30088683
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1479.52228823 eV
energy without entropy = 1479.50574379 energy(sigma->0) = 1479.51677341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1049749E+04 (-0.1005237E+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 = 13448.33906318
-Hartree energ DENC = -19285.23915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.38100045
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03939219
eigenvalues EBANDS = -1236.99422258
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.77301585 eV
energy without entropy = 429.81240804 energy(sigma->0) = 429.78614658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1718265E+03 (-0.1620042E+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 = 13448.33906318
-Hartree energ DENC = -19285.23915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.38100045
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01148170
eigenvalues EBANDS = -1408.87161677
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 257.94649555 eV
energy without entropy = 257.93501385 energy(sigma->0) = 257.94266831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1186264E+02 (-0.1158483E+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 = 13448.33906318
-Hartree energ DENC = -19285.23915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.38100045
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01560260
eigenvalues EBANDS = -1420.73837426
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.08385896 eV
energy without entropy = 246.06825636 energy(sigma->0) = 246.07865809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4114539E+00 (-0.4076778E+00)
number of electron 168.0000124 magnetization
augmentation part 1.0001071 magnetization
Broyden mixing:
rms(total) = 0.12023E+03 rms(broyden)= 0.12023E+03
rms(prec ) = 0.12026E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19285.23915180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.38100045
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01480568
eigenvalues EBANDS = -1421.14903128
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 245.67240502 eV
energy without entropy = 245.65759934 energy(sigma->0) = 245.66746980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) :-0.6608872E+01 (-0.5521959E+02)
number of electron 168.0000120 magnetization
augmentation part -0.0629834 magnetization
Broyden mixing:
rms(total) = 0.30495E+02 rms(broyden)= 0.30495E+02
rms(prec ) = 0.30815E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9736
0.9736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19884.59780301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.59707368
PAW double counting = 1169889.19812840 -1169477.40115085
entropy T*S EENTRO = 0.02241145
eigenvalues EBANDS = -836.72811408
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.06353252 eV
energy without entropy = 239.04112108 energy(sigma->0) = 239.05606204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1493021E+03 (-0.2525128E+03)
number of electron 168.0000016 magnetization
augmentation part -5.0725068 magnetization
Broyden mixing:
rms(total) = 0.53209E+02 rms(broyden)= 0.53208E+02
rms(prec ) = 0.53885E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0896
1.6968 0.4823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19126.05500790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.54647654
PAW double counting = 1300297.66180754 -1299886.02215077
entropy T*S EENTRO = 0.01041284
eigenvalues EBANDS = -1746.35308189
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 89.76144330 eV
energy without entropy = 89.75103046 energy(sigma->0) = 89.75797235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1644
total energy-change (2. order) : 0.4945039E+02 (-0.3851955E+03)
number of electron 168.0000069 magnetization
augmentation part 2.6174667 magnetization
Broyden mixing:
rms(total) = 0.17829E+02 rms(broyden)= 0.17828E+02
rms(prec ) = 0.19049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7979
1.3222 0.5357 0.5357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19668.33427080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.27450649
PAW double counting = 2296780.35026946 -2296366.50452703
entropy T*S EENTRO = -0.03281944
eigenvalues EBANDS = -1140.51431644
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 139.21182919 eV
energy without entropy = 139.24464863 energy(sigma->0) = 139.22276900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.1387821E+03 (-0.1768760E+03)
number of electron 168.0000116 magnetization
augmentation part 1.7234586 magnetization
Broyden mixing:
rms(total) = 0.14128E+02 rms(broyden)= 0.14127E+02
rms(prec ) = 0.14411E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6941
1.4267 0.5137 0.5137 0.3224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19205.77088387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.01811576
PAW double counting = 2000478.40410303 -2000065.12339616
entropy T*S EENTRO = -0.01421113
eigenvalues EBANDS = -1472.49276100
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 277.99395357 eV
energy without entropy = 278.00816470 energy(sigma->0) = 277.99869062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.2669307E+02 (-0.2862208E+02)
number of electron 168.0000116 magnetization
augmentation part 0.4626421 magnetization
Broyden mixing:
rms(total) = 0.27243E+02 rms(broyden)= 0.27243E+02
rms(prec ) = 0.27312E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5641
1.4012 0.5252 0.5252 0.3298 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19445.71795711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.78456502
PAW double counting = 2050096.54577209 -2049684.89046741
entropy T*S EENTRO = -0.00754268
eigenvalues EBANDS = -1208.00033299
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 304.68702387 eV
energy without entropy = 304.69456655 energy(sigma->0) = 304.68953810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2331325E+01 (-0.2413865E+01)
number of electron 168.0000115 magnetization
augmentation part 0.4373376 magnetization
Broyden mixing:
rms(total) = 0.26391E+02 rms(broyden)= 0.26391E+02
rms(prec ) = 0.26463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4959
1.4815 0.4982 0.4982 0.3270 0.0854 0.0854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19446.21558231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.78266558
PAW double counting = 2052595.37284199 -2052183.72117849
entropy T*S EENTRO = -0.00312465
eigenvalues EBANDS = -1209.83290994
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.35569913 eV
energy without entropy = 302.35882378 energy(sigma->0) = 302.35674068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4694228E+01 (-0.8045240E+00)
number of electron 168.0000122 magnetization
augmentation part 0.4905919 magnetization
Broyden mixing:
rms(total) = 0.26814E+02 rms(broyden)= 0.26814E+02
rms(prec ) = 0.26882E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
1.4911 0.5138 0.5138 0.3272 0.1357 0.1357 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19437.72651911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.08697280
PAW double counting = 2106786.65240451 -2106374.82106259
entropy T*S EENTRO = -0.01080974
eigenvalues EBANDS = -1222.49250178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 297.66147103 eV
energy without entropy = 297.67228078 energy(sigma->0) = 297.66507428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1405403E+01 (-0.2859997E+00)
number of electron 168.0000120 magnetization
augmentation part 0.7060669 magnetization
Broyden mixing:
rms(total) = 0.26752E+02 rms(broyden)= 0.26752E+02
rms(prec ) = 0.26821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4986
1.4998 0.6402 0.3647 0.3647 0.4825 0.1785 0.2292 0.2292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19436.46848749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.83784575
PAW double counting = 2118868.95073317 -2118457.07966310
entropy T*S EENTRO = -0.00558928
eigenvalues EBANDS = -1224.95175787
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 296.25606813 eV
energy without entropy = 296.26165741 energy(sigma->0) = 296.25793122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3038945E+01 (-0.4214581E+00)
number of electron 168.0000111 magnetization
augmentation part 1.0900710 magnetization
Broyden mixing:
rms(total) = 0.26213E+02 rms(broyden)= 0.26213E+02
rms(prec ) = 0.26286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4570
1.5064 0.6274 0.3899 0.3899 0.4941 0.1837 0.2255 0.2255 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19394.21163811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.86446031
PAW double counting = 2122116.14442555 -2121703.81153491
entropy T*S EENTRO = 0.00714740
eigenvalues EBANDS = -1269.74872393
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.21712326 eV
energy without entropy = 293.20997586 energy(sigma->0) = 293.21474080
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.3988788E+00 (-0.6890651E-01)
number of electron 168.0000113 magnetization
augmentation part 0.9640741 magnetization
Broyden mixing:
rms(total) = 0.26525E+02 rms(broyden)= 0.26525E+02
rms(prec ) = 0.26596E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
1.6628 0.6615 0.6615 0.5963 0.5963 0.1951 0.2962 0.2377 0.2377 0.1948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19391.98108229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.88171410
PAW double counting = 2126201.52266637 -2125789.17133587
entropy T*S EENTRO = 0.00229520
eigenvalues EBANDS = -1271.61124238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 293.61600208 eV
energy without entropy = 293.61370688 energy(sigma->0) = 293.61523701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.6753691E+01 (-0.2068338E+01)
number of electron 168.0000106 magnetization
augmentation part 1.1530117 magnetization
Broyden mixing:
rms(total) = 0.24891E+02 rms(broyden)= 0.24891E+02
rms(prec ) = 0.25018E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
1.8812 0.8668 0.8668 0.5682 0.5682 0.1959 0.3891 0.3891 0.2451 0.2451
0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19351.74279669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.38690852
PAW double counting = 2207891.37247354 -2207478.64170167
entropy T*S EENTRO = 0.00473956
eigenvalues EBANDS = -1318.49029922
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.86231099 eV
energy without entropy = 286.85757143 energy(sigma->0) = 286.86073113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.2564109E+02 (-0.5306201E+01)
number of electron 167.9999976 magnetization
augmentation part -0.8893753 magnetization
Broyden mixing:
rms(total) = 0.24261E+02 rms(broyden)= 0.24261E+02
rms(prec ) = 0.24539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.8756 0.8674 0.8674 0.1959 0.5665 0.5665 0.3916 0.3916 0.2450 0.2450
0.1461 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19238.47713205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.34805365
PAW double counting = 2453976.38551287 -2453562.83652029
entropy T*S EENTRO = 0.03497059
eigenvalues EBANDS = -1458.20664592
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 261.22122580 eV
energy without entropy = 261.18625521 energy(sigma->0) = 261.20956894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.6118154E+01 (-0.9324416E+00)
number of electron 167.9999974 magnetization
augmentation part -0.9243162 magnetization
Broyden mixing:
rms(total) = 0.23227E+02 rms(broyden)= 0.23227E+02
rms(prec ) = 0.23519E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5190
1.7550 0.8544 0.8544 0.6695 0.5068 0.1960 0.3957 0.3957 0.2350 0.2350
0.2498 0.2498 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19241.11056601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.23381940
PAW double counting = 2442255.31114994 -2441841.63511434
entropy T*S EENTRO = 0.00074480
eigenvalues EBANDS = -1449.43364058
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 267.33938017 eV
energy without entropy = 267.33863537 energy(sigma->0) = 267.33913190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1876554E+02 (-0.4680382E+00)
number of electron 168.0000104 magnetization
augmentation part 1.2114595 magnetization
Broyden mixing:
rms(total) = 0.20714E+02 rms(broyden)= 0.20713E+02
rms(prec ) = 0.20808E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5879
2.0737 0.9984 0.9984 0.7296 0.7145 0.7145 0.1961 0.3924 0.2739 0.2739
0.2624 0.2222 0.2222 0.1586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19293.83663018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.29444787
PAW double counting = 2380419.83045627 -2380006.24112202
entropy T*S EENTRO = -0.01111328
eigenvalues EBANDS = -1376.90410684
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.10491876 eV
energy without entropy = 286.11603204 energy(sigma->0) = 286.10862318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5343867E+02 (-0.6462544E+01)
number of electron 167.9999952 magnetization
augmentation part -1.9161255 magnetization
Broyden mixing:
rms(total) = 0.28063E+02 rms(broyden)= 0.28062E+02
rms(prec ) = 0.28446E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5718
1.6790 1.0181 1.0181 0.7513 0.7513 0.7477 0.7477 0.1961 0.3460 0.2497
0.2497 0.2286 0.2286 0.2100 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19199.68128113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.52394601
PAW double counting = 2840584.01593672 -2840169.55216260
entropy T*S EENTRO = -0.01540578
eigenvalues EBANDS = -1526.59776739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 232.66625277 eV
energy without entropy = 232.68165855 energy(sigma->0) = 232.67138803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.3813672E+02 (-0.6500160E+01)
number of electron 168.0000103 magnetization
augmentation part 1.2520849 magnetization
Broyden mixing:
rms(total) = 0.34321E+02 rms(broyden)= 0.34320E+02
rms(prec ) = 0.34394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5946
1.7184 0.9884 0.9884 1.1587 1.1587 0.6626 0.6626 0.1961 0.2509 0.2509
0.3215 0.3159 0.2286 0.2286 0.2263 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19239.80329388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.59170022
PAW double counting = 2752158.16361306 -2751743.17051372
entropy T*S EENTRO = -0.00876882
eigenvalues EBANDS = -1446.94275077
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 270.80297304 eV
energy without entropy = 270.81174186 energy(sigma->0) = 270.80589598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4618267E+02 (-0.2098398E+02)
number of electron 167.9999980 magnetization
augmentation part -1.3541718 magnetization
Broyden mixing:
rms(total) = 0.45791E+02 rms(broyden)= 0.45789E+02
rms(prec ) = 0.45946E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5630
1.7053 0.9873 0.9873 1.1659 1.1659 0.6664 0.6664 0.1961 0.2483 0.2483
0.3427 0.2300 0.2300 0.2492 0.2492 0.1567 0.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19250.14991567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.74331877
PAW double counting = 3095620.08230030 -3095204.94491949
entropy T*S EENTRO = 0.00123415
eigenvalues EBANDS = -1487.08470632
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.62029869 eV
energy without entropy = 224.61906454 energy(sigma->0) = 224.61988730
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.1990561E+02 (-0.1175228E+03)
number of electron 167.9999989 magnetization
augmentation part -1.0441231 magnetization
Broyden mixing:
rms(total) = 0.48200E+02 rms(broyden)= 0.48199E+02
rms(prec ) = 0.48296E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5393
1.7900 0.9873 0.9873 1.1245 1.1245 0.6718 0.6718 0.1961 0.3482 0.2436
0.2436 0.2513 0.2513 0.2141 0.2141 0.1582 0.1147 0.1147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19255.41279382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.94161653
PAW double counting = 3112835.01650306 -3112419.82548493
entropy T*S EENTRO = -0.02836215
eigenvalues EBANDS = -1462.13855638
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 244.52590925 eV
energy without entropy = 244.55427140 energy(sigma->0) = 244.53536330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3268838E+01 (-0.4231554E+01)
number of electron 167.9999984 magnetization
augmentation part -1.4710217 magnetization
Broyden mixing:
rms(total) = 0.48847E+02 rms(broyden)= 0.48846E+02
rms(prec ) = 0.49007E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5606
1.9854 1.2073 1.2073 0.9861 0.9861 0.6735 0.6735 0.1961 0.4128 0.4128
0.3578 0.2601 0.2601 0.2264 0.2264 0.2086 0.1559 0.1076 0.1076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19251.76400953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.17144930
PAW double counting = 3149873.10835034 -3149457.96334672
entropy T*S EENTRO = 0.04711766
eigenvalues EBANDS = -1469.31547718
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.25707082 eV
energy without entropy = 241.20995315 energy(sigma->0) = 241.24136493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.4915713E+01 (-0.1284730E+02)
number of electron 168.0000088 magnetization
augmentation part 0.1000218 magnetization
Broyden mixing:
rms(total) = 0.52308E+02 rms(broyden)= 0.52307E+02
rms(prec ) = 0.52380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5420
2.0529 1.2015 1.2015 0.9842 0.9842 0.6811 0.6811 0.1961 0.4270 0.4270
0.3586 0.2605 0.2605 0.2265 0.2265 0.2043 0.1541 0.1395 0.1033 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19318.52877117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.46108887
PAW double counting = 3282163.87734848 -3281748.68066959
entropy T*S EENTRO = -0.01891181
eigenvalues EBANDS = -1408.74171357
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.34135815 eV
energy without entropy = 236.36026996 energy(sigma->0) = 236.34766209
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.5439368E+01 (-0.1184082E+04)
number of electron 168.0000100 magnetization
augmentation part 0.1918627 magnetization
Broyden mixing:
rms(total) = 0.53259E+02 rms(broyden)= 0.53259E+02
rms(prec ) = 0.53342E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5177
2.0551 1.2014 1.2014 0.9840 0.9840 0.6822 0.6822 0.1961 0.4291 0.4291
0.3584 0.2606 0.2606 0.2264 0.2264 0.2045 0.1549 0.1198 0.1198 0.0479
0.0479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19314.97892025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.79415284
PAW double counting = 3307372.37380590 -3306957.11774441
entropy T*S EENTRO = -0.02432114
eigenvalues EBANDS = -1407.23923419
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 241.78072569 eV
energy without entropy = 241.80504683 energy(sigma->0) = 241.78883274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1004307E+02 (-0.1002579E+02)
number of electron 168.0000108 magnetization
augmentation part 0.3281469 magnetization
Broyden mixing:
rms(total) = 0.54052E+02 rms(broyden)= 0.54052E+02
rms(prec ) = 0.54137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5069
1.8984 1.2481 1.2481 0.9824 0.9824 0.7036 0.7036 0.4207 0.4207 0.1961
0.3605 0.2598 0.2598 0.2109 0.2261 0.2261 0.2074 0.1560 0.1501 0.1501
0.0705 0.0705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19315.78413613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.84077345
PAW double counting = 3309390.88669227 -3308975.71856240
entropy T*S EENTRO = -0.01630008
eigenvalues EBANDS = -1416.44379863
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 231.73765543 eV
energy without entropy = 231.75395551 energy(sigma->0) = 231.74308879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1698430E+02 (-0.1653874E+01)
number of electron 168.0000105 magnetization
augmentation part 0.1847118 magnetization
Broyden mixing:
rms(total) = 0.55085E+02 rms(broyden)= 0.55085E+02
rms(prec ) = 0.55176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
1.9078 1.2519 1.2519 0.9820 0.9820 0.7034 0.7034 0.4188 0.4188 0.1961
0.3604 0.2545 0.2598 0.2598 0.2261 0.2261 0.2065 0.1559 0.1446 0.1446
0.0557 0.0616 0.0616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19310.30908528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.32625082
PAW double counting = 3323704.93446083 -3323289.53421158
entropy T*S EENTRO = 0.04237906
eigenvalues EBANDS = -1439.67942765
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 214.75335314 eV
energy without entropy = 214.71097409 energy(sigma->0) = 214.73922679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) : 0.4903895E+01 (-0.1322266E+01)
number of electron 168.0000105 magnetization
augmentation part 0.2311872 magnetization
Broyden mixing:
rms(total) = 0.55268E+02 rms(broyden)= 0.55268E+02
rms(prec ) = 0.55360E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
1.9150 1.2514 1.2514 0.9820 0.9820 0.7011 0.7011 0.4145 0.4145 0.1961
0.3614 0.2595 0.2595 0.1987 0.1987 0.2263 0.2263 0.2031 0.1572 0.1702
0.1268 0.1268 0.0748 0.0748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19310.57193227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.30086536
PAW double counting = 3319105.79501266 -3318690.42787327
entropy T*S EENTRO = 0.03089651
eigenvalues EBANDS = -1434.44270770
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 219.65724825 eV
energy without entropy = 219.62635174 energy(sigma->0) = 219.64694941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) : 0.4455127E+01 (-0.2477470E+01)
number of electron 168.0000111 magnetization
augmentation part 0.2359453 magnetization
Broyden mixing:
rms(total) = 0.55316E+02 rms(broyden)= 0.55316E+02
rms(prec ) = 0.55404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4707
1.8591 1.2177 1.2177 0.9832 0.9832 0.7082 0.7082 0.4094 0.4094 0.3662
0.1961 0.2407 0.2592 0.2592 0.2651 0.2651 0.2259 0.2259 0.2048 0.1566
0.1711 0.1439 0.1439 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19310.16899585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.36232773
PAW double counting = 3322128.82295249 -3321713.44710417
entropy T*S EENTRO = 0.05261855
eigenvalues EBANDS = -1430.48241093
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.11237477 eV
energy without entropy = 224.05975622 energy(sigma->0) = 224.09483525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3106637E+01 (-0.1065363E+01)
number of electron 168.0000108 magnetization
augmentation part 0.2424595 magnetization
Broyden mixing:
rms(total) = 0.55276E+02 rms(broyden)= 0.55276E+02
rms(prec ) = 0.55363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
2.1231 0.9878 0.9878 1.1814 1.1814 0.6722 0.6722 0.6966 0.6966 0.1961
0.4006 0.4006 0.2560 0.3521 0.2578 0.2578 0.2914 0.2260 0.2260 0.2064
0.1564 0.1683 0.1456 0.1456 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19303.06572435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.25488779
PAW double counting = 3327270.20671990 -3326854.83255435
entropy T*S EENTRO = 0.03568911
eigenvalues EBANDS = -1440.56626763
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 221.00573741 eV
energy without entropy = 220.97004830 energy(sigma->0) = 220.99384104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.2693694E+01 (-0.2759733E+00)
number of electron 168.0000098 magnetization
augmentation part -0.1830926 magnetization
Broyden mixing:
rms(total) = 0.56573E+02 rms(broyden)= 0.56573E+02
rms(prec ) = 0.56648E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4903
2.1301 0.9935 0.9935 1.1614 1.1614 0.7445 0.7445 0.7014 0.7014 0.1961
0.4030 0.4030 0.2553 0.3502 0.2577 0.2577 0.2777 0.2259 0.2259 0.2057
0.1563 0.1705 0.1461 0.1461 0.0740 0.0740 0.0810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19274.26538700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.31841841
PAW double counting = 3427820.41366643 -3427405.20312532
entropy T*S EENTRO = 0.05292995
eigenvalues EBANDS = -1472.97744561
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.31204380 eV
energy without entropy = 218.25911386 energy(sigma->0) = 218.29440049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2718659E+00 (-0.1426963E+01)
number of electron 168.0000100 magnetization
augmentation part -0.2462442 magnetization
Broyden mixing:
rms(total) = 0.56376E+02 rms(broyden)= 0.56376E+02
rms(prec ) = 0.56449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4884
2.2292 1.1311 1.1311 0.9966 0.9966 0.7971 0.7971 0.7207 0.7207 0.1961
0.4034 0.4034 0.2553 0.3459 0.2578 0.2578 0.2963 0.2261 0.2261 0.2095
0.1564 0.1610 0.1607 0.1607 0.1453 0.1453 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19262.17067059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.18649002
PAW double counting = 3435590.30785057 -3435175.25540161
entropy T*S EENTRO = -0.01436313
eigenvalues EBANDS = -1484.98671435
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.04017786 eV
energy without entropy = 218.05454099 energy(sigma->0) = 218.04496557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.5491931E+01 (-0.1213266E+00)
number of electron 168.0000106 magnetization
augmentation part -0.2940188 magnetization
Broyden mixing:
rms(total) = 0.57360E+02 rms(broyden)= 0.57360E+02
rms(prec ) = 0.57439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5133
2.4913 1.0797 1.0797 0.9571 0.9571 1.0006 1.0006 0.8199 0.8199 0.1961
0.2560 0.3788 0.3788 0.2573 0.2573 0.3575 0.3441 0.3441 0.2442 0.2442
0.2263 0.2263 0.2102 0.1474 0.1474 0.1572 0.1581 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19255.61415286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.54176422
PAW double counting = 3482746.99638434 -3482332.01614919
entropy T*S EENTRO = 0.02029232
eigenvalues EBANDS = -1497.35287905
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 212.54824674 eV
energy without entropy = 212.52795442 energy(sigma->0) = 212.54148263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2196469E+02 (-0.1288456E+01)
number of electron 168.0000024 magnetization
augmentation part -2.0107413 magnetization
Broyden mixing:
rms(total) = 0.61241E+02 rms(broyden)= 0.61240E+02
rms(prec ) = 0.61369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5035
2.3611 1.2011 1.2011 0.9616 0.9616 0.8710 0.8710 0.9106 0.9106 0.1961
0.2560 0.4111 0.4111 0.2572 0.2572 0.3623 0.3379 0.3379 0.2322 0.2322
0.2242 0.2242 0.2080 0.1475 0.1475 0.1565 0.1627 0.1451 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19231.06844266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.21253816
PAW double counting = 3661016.26847114 -3660601.55150764
entropy T*S EENTRO = -0.08862822
eigenvalues EBANDS = -1545.16186398
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.58355375 eV
energy without entropy = 190.67218197 energy(sigma->0) = 190.61309649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.9301605E+01 (-0.3148346E+01)
number of electron 168.0000002 magnetization
augmentation part -1.5884796 magnetization
Broyden mixing:
rms(total) = 0.62213E+02 rms(broyden)= 0.62213E+02
rms(prec ) = 0.62337E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5256
2.4509 1.4900 1.4900 1.2224 0.9636 0.9636 0.8515 0.7327 0.7327 0.5027
0.5027 0.1961 0.2559 0.3847 0.3582 0.3582 0.2574 0.2574 0.2898 0.2269
0.2269 0.2168 0.2168 0.2070 0.1475 0.1475 0.1800 0.1569 0.1569 0.0741
0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19210.95324197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.68715080
PAW double counting = 3643417.73571789 -3643003.04440018
entropy T*S EENTRO = -0.06959196
eigenvalues EBANDS = -1574.04667302
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 181.28194852 eV
energy without entropy = 181.35154047 energy(sigma->0) = 181.30514584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.7833321E+01 (-0.9672930E+01)
number of electron 168.0000109 magnetization
augmentation part 0.1071040 magnetization
Broyden mixing:
rms(total) = 0.64119E+02 rms(broyden)= 0.64119E+02
rms(prec ) = 0.64192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5914
3.3310 1.8718 1.8718 1.4348 0.9686 0.9686 1.1772 0.6078 0.6078 0.6332
0.6332 0.1961 0.2559 0.4064 0.4064 0.2574 0.2574 0.3502 0.3152 0.3152
0.2340 0.2340 0.2275 0.2275 0.2103 0.1475 0.1475 0.1680 0.1579 0.1579
0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19189.12040030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.99190341
PAW double counting = 3756928.72898110 -3756514.53915176
entropy T*S EENTRO = 0.01581308
eigenvalues EBANDS = -1603.60150489
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.44862759 eV
energy without entropy = 173.43281451 energy(sigma->0) = 173.44335657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.8894621E+02 (-0.4535998E+01)
number of electron 168.0000063 magnetization
augmentation part -0.7873332 magnetization
Broyden mixing:
rms(total) = 0.74335E+02 rms(broyden)= 0.74335E+02
rms(prec ) = 0.74463E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5795
3.1699 1.9175 1.9175 1.6656 0.9690 0.9690 1.0418 0.6192 0.6192 0.6453
0.6453 0.1961 0.2559 0.4039 0.4039 0.2574 0.2574 0.3553 0.3171 0.3171
0.2346 0.2346 0.2274 0.2274 0.2103 0.1475 0.1475 0.1620 0.1620 0.1574
0.1224 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19136.11500729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.90268326
PAW double counting = 4329228.42960296 -4328816.54490468
entropy T*S EENTRO = -0.03595579
eigenvalues EBANDS = -1750.10698630
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.50241910 eV
energy without entropy = 84.53837488 energy(sigma->0) = 84.51440436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1677035E+02 (-0.1900876E+03)
number of electron 168.0000032 magnetization
augmentation part -0.8445568 magnetization
Broyden mixing:
rms(total) = 0.76408E+02 rms(broyden)= 0.76408E+02
rms(prec ) = 0.76547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
3.1163 1.9181 1.9181 1.6802 0.9689 0.9689 1.0462 0.6189 0.6189 0.6444
0.6444 0.1961 0.2559 0.4059 0.4059 0.2574 0.2574 0.3549 0.3167 0.3167
0.2344 0.2344 0.2274 0.2274 0.2103 0.1475 0.1475 0.1619 0.1619 0.1573
0.0186 0.1267 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19132.85636777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.59827466
PAW double counting = 4368117.44097955 -4367705.60714644
entropy T*S EENTRO = -0.07023628
eigenvalues EBANDS = -1737.20571667
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.27277399 eV
energy without entropy = 101.34301027 energy(sigma->0) = 101.29618608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.2030085E+03 (-0.1977373E+03)
number of electron 168.0000017 magnetization
augmentation part -0.7729785 magnetization
Broyden mixing:
rms(total) = 0.76386E+02 rms(broyden)= 0.76385E+02
rms(prec ) = 0.76536E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5466
3.1222 1.9214 1.9214 1.6614 0.9689 0.9689 1.0493 0.6187 0.6187 0.6452
0.6452 0.1961 0.2559 0.4053 0.4053 0.2574 0.2574 0.3549 0.3173 0.3173
0.2344 0.2344 0.2274 0.2274 0.2103 0.1475 0.1475 0.1618 0.1618 0.1573
0.0270 0.0106 0.1269 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19135.17191657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.12894807
PAW double counting = 4329453.26902948 -4329041.61946363
entropy T*S EENTRO = -0.07227107
eigenvalues EBANDS = -1937.24303741
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.73572418 eV
energy without entropy = -101.66345311 energy(sigma->0) = -101.71163383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 888
total energy-change (2. order) : 0.1960531E+03 (-0.6245759E+03)
number of electron 168.0000014 magnetization
augmentation part -1.1196589 magnetization
Broyden mixing:
rms(total) = 0.76512E+02 rms(broyden)= 0.76511E+02
rms(prec ) = 0.76666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5379
3.1225 1.9403 1.9403 1.6963 0.9689 0.9689 1.0353 0.6231 0.6231 0.6419
0.6419 0.1961 0.2559 0.3944 0.3944 0.3593 0.2574 0.2574 0.3162 0.3162
0.2351 0.2351 0.2274 0.2274 0.2105 0.0695 0.1475 0.1475 0.1648 0.1574
0.1602 0.1331 0.1331 0.0170 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19134.21566007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.14504398
PAW double counting = 4328906.94761844 -4328495.08986979
entropy T*S EENTRO = -0.07840272
eigenvalues EBANDS = -1742.36433843
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 94.31737835 eV
energy without entropy = 94.39578107 energy(sigma->0) = 94.34351259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) :-0.1170453E+02 (-0.9778751E+01)
number of electron 168.0000106 magnetization
augmentation part 0.4012851 magnetization
Broyden mixing:
rms(total) = 0.75984E+02 rms(broyden)= 0.75984E+02
rms(prec ) = 0.76081E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5245
3.1281 1.9447 1.9447 1.6891 0.9689 0.9689 1.0381 0.6239 0.6239 0.6431
0.6431 0.1961 0.2559 0.3925 0.3925 0.3597 0.2574 0.2574 0.3166 0.3166
0.2350 0.2350 0.2274 0.2274 0.0762 0.2106 0.1475 0.1475 0.1572 0.1618
0.1618 0.0164 0.1162 0.1162 0.0741 0.0741 0.0621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19133.64644883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82187537
PAW double counting = 4336705.18650835 -4336293.58033208
entropy T*S EENTRO = 0.01670736
eigenvalues EBANDS = -1754.15845306
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 82.61284405 eV
energy without entropy = 82.59613670 energy(sigma->0) = 82.60727494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.5336894E+01 (-0.9724319E+00)
number of electron 168.0000110 magnetization
augmentation part 0.4873975 magnetization
Broyden mixing:
rms(total) = 0.74902E+02 rms(broyden)= 0.74902E+02
rms(prec ) = 0.74999E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5215
3.1750 1.9438 1.9438 1.6012 0.9688 0.9688 1.0677 0.6257 0.6257 0.6415
0.6415 0.2559 0.1961 0.3896 0.3896 0.3618 0.2574 0.2574 0.3264 0.3264
0.1716 0.1017 0.2305 0.2305 0.2273 0.2273 0.2111 0.1475 0.1475 0.1687
0.1687 0.1698 0.1698 0.1572 0.1572 0.0166 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19135.72658096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.06297608
PAW double counting = 4286716.07053745 -4286304.26750020
entropy T*S EENTRO = 0.00518784
eigenvalues EBANDS = -1746.16786924
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 87.94973793 eV
energy without entropy = 87.94455009 energy(sigma->0) = 87.94800865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1168678E+02 (-0.2282101E+00)
number of electron 168.0000109 magnetization
augmentation part 0.5678005 magnetization
Broyden mixing:
rms(total) = 0.73042E+02 rms(broyden)= 0.73042E+02
rms(prec ) = 0.73139E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5506
3.3788 1.8373 1.8373 1.4113 1.1026 0.9687 0.9687 1.1543 0.6548 0.6548
0.6633 0.6633 0.4557 0.4557 0.1961 0.2559 0.3912 0.3912 0.2574 0.2574
0.3374 0.3191 0.3191 0.0937 0.2350 0.2350 0.2265 0.2265 0.2089 0.1475
0.1475 0.1826 0.1826 0.1777 0.1577 0.1577 0.0166 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19140.74250700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.09081740
PAW double counting = 4223426.04399888 -4223013.99250409
entropy T*S EENTRO = -0.00715641
eigenvalues EBANDS = -1728.72912083
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.63651490 eV
energy without entropy = 99.64367131 energy(sigma->0) = 99.63890037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1798966E+02 (-0.2139859E+00)
number of electron 168.0000118 magnetization
augmentation part 0.1552375 magnetization
Broyden mixing:
rms(total) = 0.71019E+02 rms(broyden)= 0.71019E+02
rms(prec ) = 0.71099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
3.5422 2.0209 1.7444 1.7444 1.2408 1.2408 0.9692 0.9692 0.6691 0.6691
0.6661 0.6661 0.5132 0.5132 0.1961 0.2559 0.4002 0.4002 0.2574 0.2574
0.3452 0.3291 0.3291 0.0936 0.2344 0.2344 0.2267 0.2267 0.1475 0.1475
0.1822 0.1822 0.2160 0.2043 0.1805 0.1577 0.1577 0.0166 0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19173.85871672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.53262820
PAW double counting = 4173727.40857528 -4173315.09691784
entropy T*S EENTRO = -0.04811932
eigenvalues EBANDS = -1677.28426664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.62616991 eV
energy without entropy = 117.67428923 energy(sigma->0) = 117.64220968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.2293490E+02 (-0.9527872E+00)
number of electron 168.0000127 magnetization
augmentation part -0.1478988 magnetization
Broyden mixing:
rms(total) = 0.66445E+02 rms(broyden)= 0.66445E+02
rms(prec ) = 0.66529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5595
3.5430 2.1712 1.7345 1.7345 1.2437 1.2437 0.9693 0.9693 0.6699 0.6699
0.6642 0.6642 0.5060 0.5060 0.1961 0.2559 0.4016 0.4016 0.2574 0.2574
0.3401 0.3202 0.3202 0.0936 0.2352 0.2352 0.2267 0.2267 0.2092 0.1475
0.1475 0.1808 0.1808 0.1770 0.1577 0.1577 0.1790 0.1790 0.0166 0.0741
0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19218.17899231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.11032736
PAW double counting = 4012314.55201242 -4011901.71308310
entropy T*S EENTRO = -0.03809735
eigenvalues EBANDS = -1609.14408803
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 140.56106594 eV
energy without entropy = 140.59916328 energy(sigma->0) = 140.57376505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) : 0.2233516E+02 (-0.2853611E+02)
number of electron 168.0000125 magnetization
augmentation part -0.1627028 magnetization
Broyden mixing:
rms(total) = 0.64049E+02 rms(broyden)= 0.64049E+02
rms(prec ) = 0.64137E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5523
3.5596 2.1044 1.7344 1.7344 1.2465 1.2465 0.9692 0.9692 0.6700 0.6700
0.6616 0.6616 0.5110 0.5110 0.2559 0.1961 0.4037 0.4037 0.2574 0.2574
0.1571 0.3359 0.3135 0.3135 0.0936 0.2565 0.2565 0.2313 0.2313 0.2263
0.2263 0.2088 0.1475 0.1475 0.1848 0.1848 0.1781 0.1577 0.1577 0.0166
0.0741 0.0741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19235.87508463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.45740448
PAW double counting = 3904716.48915536 -3904303.36518390
entropy T*S EENTRO = 0.00024629
eigenvalues EBANDS = -1568.78330076
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 162.89622379 eV
energy without entropy = 162.89597750 energy(sigma->0) = 162.89614170
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.9098773E+01 (-0.3060430E+01)
number of electron 168.0000129 magnetization
augmentation part -0.2215712 magnetization
Broyden mixing:
rms(total) = 0.63534E+02 rms(broyden)= 0.63534E+02
rms(prec ) = 0.63620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5494
3.6391 1.7572 1.7572 1.2338 1.2338 1.1475 1.1475 0.9687 0.9687 0.6717
0.6717 0.6493 0.6493 0.5533 0.5533 0.1961 0.2559 0.4226 0.4226 0.2574
0.2574 0.3424 0.3424 0.3271 0.3271 0.3124 0.0936 0.2336 0.2336 0.2264
0.2264 0.2086 0.1475 0.1475 0.1838 0.1838 0.1785 0.1577 0.1577 0.0741
0.0741 0.0138 0.0166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19236.52408947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.43996604
PAW double counting = 3901912.78082710 -3901499.66235505
entropy T*S EENTRO = -0.02142763
eigenvalues EBANDS = -1577.18845711
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 153.79745083 eV
energy without entropy = 153.81887846 energy(sigma->0) = 153.80459337
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.3613062E+01 (-0.1799456E+01)
number of electron 168.0000132 magnetization
augmentation part -0.1850453 magnetization
Broyden mixing:
rms(total) = 0.63155E+02 rms(broyden)= 0.63155E+02
rms(prec ) = 0.63241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5477
3.6469 1.7680 1.7680 1.3037 1.3037 1.2398 1.2398 0.9685 0.9685 0.6738
0.6738 0.6469 0.6469 0.5608 0.5608 0.1961 0.2559 0.4226 0.4226 0.3469
0.3469 0.2574 0.2574 0.3289 0.3289 0.3118 0.0936 0.2336 0.2336 0.2264
0.2264 0.2086 0.1475 0.1475 0.1838 0.1838 0.1784 0.1577 0.1577 0.0156
0.0166 0.0741 0.0741 0.0947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19239.46087804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.35399837
PAW double counting = 3886265.66936836 -3885852.52001022
entropy T*S EENTRO = -0.00823583
eigenvalues EBANDS = -1570.59671677
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.41051283 eV
energy without entropy = 157.41874866 energy(sigma->0) = 157.41325811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) :-0.3006024E+01 (-0.2203309E+01)
number of electron 168.0000131 magnetization
augmentation part -0.2572557 magnetization
Broyden mixing:
rms(total) = 0.62733E+02 rms(broyden)= 0.62733E+02
rms(prec ) = 0.62819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5047
2.7739 2.7739 1.5055 1.5055 0.9284 0.9284 0.7450 0.7450 0.5611 0.5611
0.3968 0.5569 0.5569 0.2777 0.4379 0.4207 0.4207 0.3529 0.3529 0.3383
0.3383 0.0956 0.2760 0.2165 0.2165 0.1918 0.1918 0.1383 0.1383 0.0934
0.0934 0.0151 0.0167 0.0667 0.0667 0.2225 0.1784 0.1784 0.1662 0.1478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19242.89587030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.31952012
PAW double counting = 3872436.83689824 -3872023.70558150
entropy T*S EENTRO = 0.02010214
eigenvalues EBANDS = -1570.14356669
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 154.40448895 eV
energy without entropy = 154.38438681 energy(sigma->0) = 154.39778824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) :-0.1079069E+03 (-0.4475164E+02)
number of electron 168.0000157 magnetization
augmentation part 0.3812813 magnetization
Broyden mixing:
rms(total) = 0.52289E+02 rms(broyden)= 0.52289E+02
rms(prec ) = 0.52509E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4957
2.7204 2.7204 1.5077 1.5077 0.9233 0.9233 0.7398 0.7398 0.4169 0.5608
0.5608 0.5462 0.5462 0.2777 0.4963 0.3710 0.3710 0.4196 0.4196 0.0957
0.3502 0.3502 0.2726 0.2276 0.2276 0.1363 0.1363 0.0992 0.0992 0.0151
0.0166 0.0632 0.0632 0.1807 0.1807 0.2245 0.1856 0.1856 0.1361 0.1571
0.1510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19461.74165344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.86723500
PAW double counting = 3716895.88868146 -3716484.09458852
entropy T*S EENTRO = 0.01472682
eigenvalues EBANDS = -1456.40980518
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.49758308 eV
energy without entropy = 46.48285626 energy(sigma->0) = 46.49267414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.8704990E+02 (-0.4325245E+02)
number of electron 168.0000171 magnetization
augmentation part 0.4865564 magnetization
Broyden mixing:
rms(total) = 0.50931E+02 rms(broyden)= 0.50931E+02
rms(prec ) = 0.51340E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4889
2.8175 2.8175 1.4945 1.4945 0.8907 0.8907 0.7484 0.7484 0.5863 0.5863
0.4253 0.5212 0.5212 0.2744 0.5152 0.3793 0.3793 0.4190 0.4190 0.0962
0.3475 0.3475 0.2729 0.2256 0.2256 0.0104 0.1458 0.1458 0.1904 0.1904
0.0951 0.0951 0.2200 0.1873 0.1873 0.0151 0.0167 0.0664 0.0664 0.1532
0.1532 0.1517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19484.37590605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.73947344
PAW double counting = 3515725.20270117 -3515314.53667532
entropy T*S EENTRO = 0.00109396
eigenvalues EBANDS = -1517.55599302
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40.55231887 eV
energy without entropy = -40.55341283 energy(sigma->0) = -40.55268352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.2099572E+03 (-0.7311268E+02)
number of electron 168.0000190 magnetization
augmentation part 0.3024099 magnetization
Broyden mixing:
rms(total) = 0.13760E+03 rms(broyden)= 0.13760E+03
rms(prec ) = 0.13779E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4797
2.8166 2.8166 1.5079 1.5079 0.8651 0.8651 0.7495 0.7495 0.5962 0.5962
0.4635 0.5116 0.5116 0.2743 0.4924 0.3740 0.3740 0.4232 0.4232 0.3509
0.3509 0.0958 0.2729 0.2244 0.2244 0.1593 0.1593 0.2213 0.0943 0.0943
0.0053 0.0151 0.0167 0.0656 0.0656 0.1733 0.1733 0.1441 0.1441 0.1773
0.1773 0.1487 0.1555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19513.78146790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.39523316
PAW double counting = 3338666.16234948 -3338256.14201280
entropy T*S EENTRO = 0.03554922
eigenvalues EBANDS = -1696.15215291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -250.50951482 eV
energy without entropy = -250.54506404 energy(sigma->0) = -250.52136456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.8884104E+02 (-0.9930284E+01)
number of electron 168.0000205 magnetization
augmentation part 0.0381634 magnetization
Broyden mixing:
rms(total) = 0.79087E+02 rms(broyden)= 0.79087E+02
rms(prec ) = 0.79422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4774
2.8122 2.8122 1.5211 1.5211 0.8254 0.8254 0.7585 0.7585 0.6264 0.6264
0.4663 0.2776 0.4871 0.4871 0.5021 0.4256 0.4256 0.3852 0.3852 0.2420
0.2420 0.0958 0.3197 0.3197 0.2637 0.2230 0.2230 0.2059 0.2059 0.1428
0.1428 0.0952 0.0952 0.2211 0.1960 0.1960 0.0049 0.0151 0.0167 0.0664
0.0664 0.1631 0.1631 0.1498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19507.24693039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.96563765
PAW double counting = 3243355.18306282 -3242944.11331264
entropy T*S EENTRO = 0.02320464
eigenvalues EBANDS = -1614.45312436
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -161.66847533 eV
energy without entropy = -161.69167997 energy(sigma->0) = -161.67621021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1056238E+03 (-0.2637664E+02)
number of electron 168.0000174 magnetization
augmentation part 0.0459250 magnetization
Broyden mixing:
rms(total) = 0.30919E+02 rms(broyden)= 0.30918E+02
rms(prec ) = 0.31696E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4460
2.8102 2.2487 1.6524 1.3681 0.8658 0.8658 0.6208 0.6208 0.4647 0.4647
0.2673 0.4750 0.3069 0.3069 0.3573 0.3573 0.1179 0.1179 0.3226 0.3028
0.3028 0.2318 0.2318 0.2413 0.2413 0.2028 0.1562 0.1562 0.1857 0.1857
0.0892 0.0892 0.1577 0.1577 0.1338 0.0624 0.0624 0.0056 0.0165 0.0153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19489.93701582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.69213712
PAW double counting = 3088058.70442926 -3087646.61900907
entropy T*S EENTRO = 0.00356311
eigenvalues EBANDS = -1525.86176742
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.04467588 eV
energy without entropy = -56.04823899 energy(sigma->0) = -56.04586358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1500
total energy-change (2. order) :-0.9920741E+03 (-0.7415318E+03)
number of electron 168.0000196 magnetization
augmentation part -2.4602280 magnetization
Broyden mixing:
rms(total) = 0.21774E+04 rms(broyden)= 0.21774E+04
rms(prec ) = 0.21774E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4348
2.8123 2.2426 1.6201 1.3497 0.9192 0.9192 0.6240 0.6240 0.2703 0.4239
0.4239 0.2904 0.2904 0.3954 0.3954 0.4046 0.4046 0.1179 0.1179 0.2766
0.2766 0.2300 0.2300 0.2399 0.2399 0.1888 0.1888 0.2027 0.1550 0.1550
0.0840 0.0840 0.1539 0.1539 0.1348 0.0630 0.0630 0.0057 0.0243 0.0148
0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19680.72017666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.77266302
PAW double counting = 2709409.62665965 -2708992.20160264
entropy T*S EENTRO = -0.01030728
eigenvalues EBANDS = -2337.55904886
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1048.11882583 eV
energy without entropy = -1048.10851855 energy(sigma->0) = -1048.11539007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) : 0.1002677E+04 (-0.9563587E+03)
number of electron 168.0000199 magnetization
augmentation part -0.1875695 magnetization
Broyden mixing:
rms(total) = 0.34414E+02 rms(broyden)= 0.34340E+02
rms(prec ) = 0.34656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4408
2.7548 2.1350 1.6963 1.0422 1.0422 0.9305 0.6348 0.6348 0.5981 0.5981
0.4330 0.4330 0.2817 0.5039 0.3951 0.3951 0.1204 0.1204 0.3006 0.3006
0.0974 0.0974 0.2053 0.2053 0.2534 0.2534 0.2130 0.2130 0.1498 0.1498
0.2363 0.2048 0.1892 0.1892 0.1399 0.1399 0.0666 0.0666 0.0562 0.0066
0.0165 0.0154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19289.55514800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.53706792
PAW double counting = 2674698.81975037 -2674281.60730156
entropy T*S EENTRO = -0.00662979
eigenvalues EBANDS = -1725.60262110
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.44189521 eV
energy without entropy = -45.43526542 energy(sigma->0) = -45.43968528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.8493201E+02 (-0.9196608E+02)
number of electron 168.0000142 magnetization
augmentation part -0.1109983 magnetization
Broyden mixing:
rms(total) = 0.26969E+02 rms(broyden)= 0.26964E+02
rms(prec ) = 0.27227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4513
2.7632 2.1460 1.7997 0.9801 0.9801 0.9054 0.7124 0.7124 0.6352 0.6352
0.5133 0.5133 0.3328 0.4681 0.4681 0.3044 0.3044 0.1647 0.4001 0.3608
0.3608 0.1200 0.1348 0.1348 0.2201 0.2201 0.1771 0.1771 0.2201 0.2201
0.2317 0.2041 0.1611 0.1611 0.0945 0.0945 0.1366 0.0698 0.0646 0.0646
0.0055 0.0165 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19119.70708311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.26877998
PAW double counting = 2236043.19762137 -2235626.20613790
entropy T*S EENTRO = -0.01905731
eigenvalues EBANDS = -1804.01699577
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.49011420 eV
energy without entropy = 39.50917151 energy(sigma->0) = 39.49646664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1883512E+04 (-0.1781960E+04)
number of electron 168.0000184 magnetization
augmentation part -0.0211991 magnetization
Broyden mixing:
rms(total) = 0.31005E+02 rms(broyden)= 0.30937E+02
rms(prec ) = 0.31590E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4432
2.7617 2.1445 1.8030 0.9805 0.9805 0.9048 0.7276 0.7276 0.6106 0.6106
0.5192 0.5192 0.3334 0.4660 0.4660 0.3176 0.3176 0.1335 0.1335 0.3671
0.3671 0.3954 0.1361 0.1361 0.1821 0.1821 0.2170 0.2170 0.2188 0.2188
0.2349 0.2048 0.1647 0.1647 0.0992 0.0992 0.1332 0.0059 0.0165 0.0153
0.0691 0.0691 0.0647 0.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19091.68197894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.13142422
PAW double counting = 2432654.66802925 -2432239.24908110
entropy T*S EENTRO = -0.04001250
eigenvalues EBANDS = -3718.82324037
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1844.02187249 eV
energy without entropy = -1843.98185998 energy(sigma->0) = -1844.00853499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.1907564E+04 (-0.1221248E+04)
number of electron 168.0000185 magnetization
augmentation part -0.1159251 magnetization
Broyden mixing:
rms(total) = 0.33909E+02 rms(broyden)= 0.33869E+02
rms(prec ) = 0.34256E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4385
2.8095 1.9681 1.6957 1.0651 1.0651 0.6994 0.6994 0.6225 0.6225 0.4716
0.4716 0.5102 0.5102 0.4387 0.2072 0.3653 0.1163 0.2819 0.2819 0.2437
0.2437 0.1725 0.1725 0.2040 0.2040 0.2280 0.2092 0.0715 0.0715 0.1253
0.1253 0.1578 0.1578 0.0784 0.0594 0.0594 0.0010 0.0240 0.0151 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19065.07557807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.91191770
PAW double counting = 2435893.36611361 -2435454.85730528
entropy T*S EENTRO = -0.00476997
eigenvalues EBANDS = -1864.77152005
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.54184488 eV
energy without entropy = 63.54661484 energy(sigma->0) = 63.54343487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6838882E+02 (-0.2851305E+02)
number of electron 168.0000184 magnetization
augmentation part -0.1328898 magnetization
Broyden mixing:
rms(total) = 0.26314E+02 rms(broyden)= 0.26311E+02
rms(prec ) = 0.26720E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4568
2.8148 1.9511 1.7640 1.0725 1.0725 1.2258 0.6766 0.6766 0.6085 0.6085
0.5543 0.4699 0.4699 0.4673 0.4673 0.2000 0.1108 0.3177 0.2947 0.2947
0.1785 0.1785 0.2390 0.2390 0.2281 0.2086 0.2086 0.0696 0.0696 0.1347
0.1347 0.1826 0.1453 0.1453 0.0015 0.0799 0.0584 0.0584 0.0232 0.0155
0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19039.34120552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.26562838
PAW double counting = 2611406.75884395 -2610992.55690173
entropy T*S EENTRO = 0.01826861
eigenvalues EBANDS = -1932.96459975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4.84697911 eV
energy without entropy = -4.86524772 energy(sigma->0) = -4.85306865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.7388277E+02 (-0.2993057E+02)
number of electron 168.0000174 magnetization
augmentation part -0.5101776 magnetization
Broyden mixing:
rms(total) = 0.27671E+02 rms(broyden)= 0.27670E+02
rms(prec ) = 0.28159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4556
2.8039 1.9451 1.6795 1.0922 1.0922 1.1120 0.6292 0.6292 0.6018 0.6018
0.5400 0.5400 0.4859 0.4859 0.2128 0.4507 0.4507 0.3595 0.3595 0.1105
0.3257 0.1651 0.1651 0.2369 0.2369 0.0791 0.0791 0.1384 0.1384 0.2278
0.2056 0.2056 0.2016 0.1462 0.1462 0.0811 0.0592 0.0592 0.0011 0.0233
0.0156 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19038.95924656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.85025888
PAW double counting = 2752122.99584885 -2751714.11191815
entropy T*S EENTRO = -0.00093334
eigenvalues EBANDS = -2002.47674349
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.72974685 eV
energy without entropy = -78.72881351 energy(sigma->0) = -78.72943574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 904
total energy-change (2. order) : 0.1107177E+03 (-0.1151533E+03)
number of electron 168.0000206 magnetization
augmentation part 0.1033409 magnetization
Broyden mixing:
rms(total) = 0.28708E+02 rms(broyden)= 0.28708E+02
rms(prec ) = 0.29221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4673
2.7980 2.0161 1.7655 1.1166 1.1166 1.0892 1.0892 0.6286 0.6286 0.6148
0.6148 0.4713 0.4713 0.5232 0.4942 0.4942 0.1983 0.1148 0.1847 0.1847
0.3204 0.3204 0.2971 0.2971 0.2359 0.2359 0.0689 0.0689 0.2273 0.2051
0.2051 0.1241 0.1241 0.1819 0.1262 0.1262 0.0001 0.0583 0.0583 0.0923
0.0754 0.0164 0.0151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19009.82839035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.86162426
PAW double counting = 2621075.54103933 -2620667.34663301
entropy T*S EENTRO = 0.02723217
eigenvalues EBANDS = -1917.23991100
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 31.98794835 eV
energy without entropy = 31.96071618 energy(sigma->0) = 31.97887096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2340543E+02 (-0.1476040E+02)
number of electron 168.0000189 magnetization
augmentation part 0.2177924 magnetization
Broyden mixing:
rms(total) = 0.27252E+02 rms(broyden)= 0.27251E+02
rms(prec ) = 0.27730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4748
2.7583 2.0208 1.7411 1.4355 1.4355 0.9896 0.9896 0.5892 0.5892 0.6058
0.6058 0.5072 0.5072 0.5344 0.5102 0.5102 0.2229 0.1078 0.3388 0.3388
0.3062 0.2769 0.2769 0.1935 0.1935 0.2140 0.2140 0.1462 0.1462 0.1008
0.1008 0.2334 0.1996 0.1996 0.1745 0.1745 0.1521 0.0005 0.0815 0.0603
0.0603 0.0140 0.0154 0.0178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19005.01822815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.00417144
PAW double counting = 2493679.67788967 -2493272.45956696
entropy T*S EENTRO = -0.01639819
eigenvalues EBANDS = -1942.57833847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.58251629 eV
energy without entropy = 8.59891448 energy(sigma->0) = 8.58798235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1587825E+02 (-0.2617954E+01)
number of electron 168.0000194 magnetization
augmentation part 0.0287321 magnetization
Broyden mixing:
rms(total) = 0.27206E+02 rms(broyden)= 0.27206E+02
rms(prec ) = 0.27736E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4745
2.7055 2.0792 1.4868 1.4868 1.4051 0.9655 0.9655 0.6143 0.6143 0.5818
0.5818 0.4713 0.4713 0.4881 0.2521 0.2521 0.1256 0.3169 0.3169 0.3245
0.2468 0.2468 0.2519 0.2519 0.2224 0.1863 0.1863 0.0824 0.0676 0.0925
0.0925 0.1333 0.1333 0.0475 0.0475 0.0790 0.0790 0.0019 0.0094 0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19056.99378246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.09430120
PAW double counting = 2326758.51530566 -2326351.20649824
entropy T*S EENTRO = 0.00383835
eigenvalues EBANDS = -1872.92538216
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 24.46076930 eV
energy without entropy = 24.45693095 energy(sigma->0) = 24.45948985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1298131E+02 (-0.5523609E+01)
number of electron 168.0000186 magnetization
augmentation part 0.5686830 magnetization
Broyden mixing:
rms(total) = 0.26055E+02 rms(broyden)= 0.26054E+02
rms(prec ) = 0.26465E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4929
2.7045 2.1578 1.5225 1.5225 1.3935 1.1616 0.9970 0.9970 0.4897 0.4897
0.5446 0.5446 0.5089 0.5089 0.4829 0.4829 0.2382 0.2382 0.1182 0.2683
0.2683 0.2936 0.2936 0.0816 0.2426 0.2426 0.2254 0.1771 0.1771 0.1235
0.1235 0.0438 0.1302 0.1302 0.0472 0.0472 0.0826 0.0826 0.0020 0.0095
0.0147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19097.32302668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.57867898
PAW double counting = 2130694.70274862 -2130287.22992531
entropy T*S EENTRO = -0.02774459
eigenvalues EBANDS = -1818.23163970
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.44207827 eV
energy without entropy = 37.46982286 energy(sigma->0) = 37.45132647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.2848218E+01 (-0.3362272E+01)
number of electron 168.0000174 magnetization
augmentation part 0.3327301 magnetization
Broyden mixing:
rms(total) = 0.24916E+02 rms(broyden)= 0.24916E+02
rms(prec ) = 0.25418E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4903
2.7158 2.1185 1.6126 1.3771 1.3771 1.3005 0.9898 0.9898 0.5263 0.5263
0.6287 0.6287 0.5044 0.5044 0.4355 0.4355 0.2638 0.2638 0.1155 0.2585
0.2585 0.2930 0.2930 0.0822 0.2429 0.2429 0.2422 0.2422 0.1390 0.1390
0.1482 0.1482 0.1314 0.1314 0.0225 0.0762 0.0762 0.0426 0.0426 0.0024
0.0079 0.0146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19185.75731268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.20979211
PAW double counting = 2190556.32958501 -2190148.92993349
entropy T*S EENTRO = 0.00825891
eigenvalues EBANDS = -1726.54308011
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 40.29029670 eV
energy without entropy = 40.28203779 energy(sigma->0) = 40.28754373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.1148040E+02 (-0.6037874E+01)
number of electron 168.0000185 magnetization
augmentation part 0.5397240 magnetization
Broyden mixing:
rms(total) = 0.24406E+02 rms(broyden)= 0.24406E+02
rms(prec ) = 0.24893E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
2.7179 2.0995 1.6663 1.4062 1.3269 1.3269 0.9915 0.9915 0.5203 0.5203
0.6239 0.6239 0.5211 0.4926 0.4358 0.4358 0.2574 0.2574 0.1147 0.2545
0.2545 0.2926 0.2926 0.0756 0.0756 0.1297 0.1297 0.2437 0.2437 0.2539
0.2387 0.1578 0.1578 0.0428 0.0428 0.0016 0.0325 0.0146 0.0146 0.1167
0.1167 0.0983 0.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19185.68351269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.97396179
PAW double counting = 2198669.10692804 -2198261.75142575
entropy T*S EENTRO = 0.01327650
eigenvalues EBANDS = -1737.82232179
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 28.80989305 eV
energy without entropy = 28.79661654 energy(sigma->0) = 28.80546755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) : 0.2203764E+02 (-0.4129232E+02)
number of electron 168.0000171 magnetization
augmentation part 0.3951172 magnetization
Broyden mixing:
rms(total) = 0.24967E+02 rms(broyden)= 0.24966E+02
rms(prec ) = 0.25409E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4818
2.7279 2.0945 1.6620 1.4533 1.2721 1.2721 0.9707 0.9707 0.6707 0.6707
0.5141 0.5141 0.5766 0.2969 0.2969 0.4663 0.4260 0.4260 0.1111 0.3157
0.3157 0.2869 0.2869 0.2651 0.2651 0.2669 0.2669 0.0812 0.0571 0.1798
0.1798 0.2005 0.0294 0.1358 0.1358 0.0589 0.0589 0.1215 0.1045 0.0834
0.0834 0.0017 0.0106 0.0144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19185.31866983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.03676157
PAW double counting = 2198887.87730818 -2198480.51995148
entropy T*S EENTRO = 0.01570205
eigenvalues EBANDS = -1716.21660424
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 50.84753319 eV
energy without entropy = 50.83183114 energy(sigma->0) = 50.84229917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.5743709E+01 (-0.1242949E+01)
number of electron 168.0000183 magnetization
augmentation part 0.3951830 magnetization
Broyden mixing:
rms(total) = 0.24130E+02 rms(broyden)= 0.24130E+02
rms(prec ) = 0.24641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5201
2.5855 2.0201 1.8807 1.4015 1.4015 1.2210 1.2210 0.9642 0.9642 0.6743
0.5518 0.5518 0.3758 0.3758 0.4649 0.4649 0.3283 0.3283 0.3086 0.3086
0.2811 0.2811 0.3121 0.0890 0.2661 0.0613 0.0613 0.0931 0.0931 0.1709
0.1709 0.1335 0.1335 0.0334 0.0931 0.0577 0.0577 0.0020 0.0075 0.0132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19186.43233350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.65111956
PAW double counting = 2218766.12639553 -2218358.86522398
entropy T*S EENTRO = 0.01809505
eigenvalues EBANDS = -1720.36721586
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 45.10382374 eV
energy without entropy = 45.08572869 energy(sigma->0) = 45.09779206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.9858268E+04 (-0.8860833E+04)
number of electron 167.9999429 magnetization
augmentation part -1.7845717 magnetization
Broyden mixing:
rms(total) = 0.27149E+02 rms(broyden)= 0.27023E+02
rms(prec ) = 0.27599E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5081
2.5844 2.0156 1.8815 1.4115 1.4115 1.2204 1.2204 0.9550 0.9550 0.6730
0.5567 0.5567 0.3770 0.3770 0.4674 0.4674 0.3251 0.3251 0.2809 0.2809
0.3113 0.3113 0.3108 0.2661 0.0874 0.1713 0.1713 0.1003 0.1003 0.1334
0.1334 0.0587 0.0587 0.0931 0.0335 0.0570 0.0570 0.0022 0.0099 0.0122
0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19103.10934929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.53723944
PAW double counting = 2178525.40603097 -2178117.76383981
entropy T*S EENTRO = -0.02956963
eigenvalues EBANDS = -11660.17745535
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9813.16395673 eV
energy without entropy = -9813.13438710 energy(sigma->0) = -9813.15410019
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.9888488E+04 (-0.1281702E+04)
number of electron 168.0000697 magnetization
augmentation part 0.0915302 magnetization
Broyden mixing:
rms(total) = 0.22052E+02 rms(broyden)= 0.21959E+02
rms(prec ) = 0.22752E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5182
2.6564 2.0713 1.9033 1.4979 1.4979 1.1734 1.1734 0.9160 0.9160 0.9371
0.5916 0.5546 0.5546 0.4160 0.4160 0.4236 0.4236 0.3108 0.3108 0.2984
0.2984 0.3097 0.2851 0.2704 0.2704 0.0830 0.0791 0.0791 0.1654 0.1654
0.1313 0.1313 0.0897 0.0897 0.0334 0.0973 0.0564 0.0564 0.0021 0.0067
0.0093 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19105.92671564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.86592791
PAW double counting = 2178998.64355781 -2178590.64070115
entropy T*S EENTRO = 0.00651178
eigenvalues EBANDS = -1773.59786338
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.32370428 eV
energy without entropy = 75.31719249 energy(sigma->0) = 75.32153368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1228
total energy-change (2. order) :-0.3546281E+02 (-0.1292398E+02)
number of electron 168.0000202 magnetization
augmentation part 0.8389456 magnetization
Broyden mixing:
rms(total) = 0.21905E+02 rms(broyden)= 0.21899E+02
rms(prec ) = 0.22497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5357
2.6857 2.1793 1.9223 1.5993 1.3685 1.1328 1.1328 1.2338 0.9166 0.9166
0.7364 0.7364 0.5737 0.5737 0.5168 0.3578 0.3578 0.4106 0.4106 0.3251
0.3251 0.3092 0.2855 0.2855 0.2207 0.2207 0.0807 0.1750 0.1750 0.0687
0.0687 0.1330 0.1330 0.0971 0.0971 0.0337 0.0976 0.0565 0.0565 0.0019
0.0066 0.0090 0.0129
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19072.60439134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.69435530
PAW double counting = 2213759.72797204 -2213351.07208902
entropy T*S EENTRO = -0.00599726
eigenvalues EBANDS = -1837.85194142
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.86089526 eV
energy without entropy = 39.86689252 energy(sigma->0) = 39.86289434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.1818097E+05 (-0.1780735E+05)
number of electron 168.0066679 magnetization
augmentation part 0.3727943 magnetization
Broyden mixing:
rms(total) = 0.21179E+02 rms(broyden)= 0.21040E+02
rms(prec ) = 0.21971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5231
2.6808 2.1781 1.9206 1.6202 1.3927 1.1290 1.1290 1.2090 0.9198 0.9198
0.7254 0.7254 0.5739 0.5739 0.5169 0.3555 0.3555 0.4198 0.4198 0.3210
0.3210 0.3088 0.2843 0.2843 0.0934 0.2170 0.2170 0.1748 0.1748 0.0623
0.0623 0.1262 0.1262 0.0989 0.0989 0.0344 0.0974 0.0557 0.0557 0.0014
0.0028 0.0079 0.0097 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19079.97217311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.26222864
PAW double counting = 2228652.47809275 -2228243.52343955
entropy T*S EENTRO = 0.03227888
eigenvalues EBANDS = -20011.36279609
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18141.11282153 eV
energy without entropy = -18141.14510042 energy(sigma->0) = -18141.12358116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1819615E+05 (-0.9052579E+03)
number of electron 168.0002451 magnetization
augmentation part 0.5527950 magnetization
Broyden mixing:
rms(total) = 0.19061E+02 rms(broyden)= 0.18962E+02
rms(prec ) = 0.19639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5371
2.6494 2.1351 1.9457 1.7205 1.3428 1.1228 1.1228 0.9753 0.9753 0.9900
0.6786 0.6183 0.6183 0.6026 0.4542 0.4542 0.2996 0.2996 0.1020 0.1483
0.1483 0.2984 0.2984 0.2304 0.2304 0.2703 0.1903 0.1326 0.1326 0.0649
0.0649 0.0606 0.0316 0.0274 0.0020 0.0020 0.0046 0.0084 0.0157 0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19079.47277510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.54281733
PAW double counting = 2228910.93090119 -2228501.93385650
entropy T*S EENTRO = -0.05567227
eigenvalues EBANDS = -1820.94562037
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 55.03878123 eV
energy without entropy = 55.09445350 energy(sigma->0) = 55.05733866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6256166E+01 (-0.1849121E+02)
number of electron 168.0002063 magnetization
augmentation part 0.5508152 magnetization
Broyden mixing:
rms(total) = 0.21079E+02 rms(broyden)= 0.21076E+02
rms(prec ) = 0.21666E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5340
2.6485 2.1467 1.9724 1.6260 1.0408 1.0408 1.2099 1.2099 0.9631 0.9631
0.9669 0.5892 0.5892 0.5936 0.5936 0.4061 0.4061 0.3049 0.3049 0.2761
0.2761 0.2652 0.1754 0.1754 0.2155 0.1840 0.1274 0.1274 0.0622 0.0984
0.0625 0.0625 0.0433 0.0433 0.0316 0.0454 0.0021 0.0055 0.0083 0.0157
0.0138
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19079.29950798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.29449403
PAW double counting = 2222312.93409629 -2221903.55242416
entropy T*S EENTRO = -0.02434149
eigenvalues EBANDS = -1822.54268885
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.78261479 eV
energy without entropy = 48.80695628 energy(sigma->0) = 48.79072862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1121614E+02 (-0.2654933E+01)
number of electron 168.0001755 magnetization
augmentation part 0.5624603 magnetization
Broyden mixing:
rms(total) = 0.21632E+02 rms(broyden)= 0.21631E+02
rms(prec ) = 0.22224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5354
2.6583 2.1710 1.9310 1.6906 1.5679 1.0406 1.0406 1.0376 0.9672 0.9672
0.8180 0.6238 0.6238 0.5899 0.5899 0.3926 0.3926 0.3310 0.3310 0.2589
0.2589 0.3017 0.3017 0.1001 0.2230 0.2230 0.1290 0.1290 0.1808 0.1307
0.1307 0.0387 0.0387 0.0317 0.0817 0.0590 0.0590 0.0020 0.0055 0.0083
0.0157 0.0139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19080.25201696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.00393249
PAW double counting = 2212512.72097742 -2212103.38375522
entropy T*S EENTRO = -0.00461623
eigenvalues EBANDS = -1832.49103739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.56647106 eV
energy without entropy = 37.57108729 energy(sigma->0) = 37.56800980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.6235734E+02 (-0.1039939E+03)
number of electron 168.0000130 magnetization
augmentation part 0.9604391 magnetization
Broyden mixing:
rms(total) = 0.22241E+02 rms(broyden)= 0.22240E+02
rms(prec ) = 0.22892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5366
2.6549 2.1783 2.0820 1.6876 1.0072 1.0072 1.1728 1.1728 1.1350 0.9902
0.9902 0.6214 0.6214 0.5510 0.5510 0.5629 0.3532 0.3532 0.4433 0.3094
0.3094 0.2706 0.2706 0.0923 0.1434 0.1434 0.2389 0.2287 0.1785 0.1785
0.1276 0.1276 0.0769 0.0769 0.0331 0.0203 0.0203 0.0473 0.0020 0.0057
0.0089 0.0158 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19071.40901264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.88863965
PAW double counting = 2223987.58557099 -2223578.19652025
entropy T*S EENTRO = 0.00002437
eigenvalues EBANDS = -1778.91787907
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 99.92380999 eV
energy without entropy = 99.92378563 energy(sigma->0) = 99.92380187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.5742109E+02 (-0.2994391E+02)
number of electron 168.0000146 magnetization
augmentation part 0.5841205 magnetization
Broyden mixing:
rms(total) = 0.21508E+02 rms(broyden)= 0.21508E+02
rms(prec ) = 0.22166E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5444
2.6572 2.1620 2.0732 1.6880 1.6283 1.6283 1.0223 1.0223 1.0505 0.8846
0.8846 0.4354 0.4354 0.5993 0.5993 0.5662 0.5662 0.4559 0.4559 0.3104
0.3104 0.1861 0.1861 0.2937 0.2535 0.2535 0.2377 0.0896 0.1685 0.1685
0.1455 0.0360 0.0360 0.0326 0.0799 0.0799 0.1115 0.0690 0.0450 0.0018
0.0054 0.0082 0.0140 0.0158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19073.51641231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.07051196
PAW double counting = 2229832.74055629 -2229423.56658996
entropy T*S EENTRO = 0.01578116
eigenvalues EBANDS = -1834.21411473
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.50271936 eV
energy without entropy = 42.48693820 energy(sigma->0) = 42.49745897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1552954E+02 (-0.2899173E+01)
number of electron 167.9999607 magnetization
augmentation part 0.5269321 magnetization
Broyden mixing:
rms(total) = 0.21193E+02 rms(broyden)= 0.21193E+02
rms(prec ) = 0.21787E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5720
2.3801 2.2309 2.2309 1.9961 1.4075 1.4075 1.2167 1.0246 1.0246 0.7894
0.7894 0.7453 0.5579 0.5579 0.5230 0.5230 0.3358 0.3358 0.4281 0.3447
0.3447 0.2039 0.2039 0.2286 0.1222 0.1222 0.1458 0.1458 0.1604 0.1000
0.0321 0.0326 0.0326 0.0532 0.0532 0.0015 0.0074 0.0101 0.0163 0.0163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19082.89578744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.09320084
PAW double counting = 2242092.40066292 -2241683.04255223
entropy T*S EENTRO = 0.02426708
eigenvalues EBANDS = -1840.57959397
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 26.97318415 eV
energy without entropy = 26.94891706 energy(sigma->0) = 26.96509512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.3882732E+02 (-0.1566232E+02)
number of electron 168.0003787 magnetization
augmentation part 1.1292533 magnetization
Broyden mixing:
rms(total) = 0.18284E+02 rms(broyden)= 0.18282E+02
rms(prec ) = 0.18943E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5812
2.3880 2.2200 2.2200 1.9691 1.4659 1.4659 1.3281 1.0569 0.9950 0.9950
0.8185 0.6563 0.6563 0.3955 0.3955 0.5266 0.5266 0.5009 0.5009 0.3758
0.3337 0.3337 0.2427 0.1930 0.1930 0.1432 0.1432 0.1487 0.1487 0.1486
0.1007 0.0409 0.0266 0.0266 0.0479 0.0479 0.0028 0.0159 0.0159 0.0072
0.0110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19072.84223613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.97226205
PAW double counting = 2443344.46760853 -2442935.20963977
entropy T*S EENTRO = 0.00145355
eigenvalues EBANDS = -1888.21657271
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11.85413755 eV
energy without entropy = -11.85559110 energy(sigma->0) = -11.85462206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.6640713E+02 (-0.2187965E+02)
number of electron 168.0000507 magnetization
augmentation part 1.1012494 magnetization
Broyden mixing:
rms(total) = 0.15748E+02 rms(broyden)= 0.15748E+02
rms(prec ) = 0.16320E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
2.4227 2.1567 2.1567 2.0808 1.7211 1.2624 1.2624 1.1902 1.0124 0.7938
0.7938 0.6954 0.6954 0.5687 0.5687 0.5621 0.5621 0.3957 0.3957 0.4486
0.3783 0.3783 0.3812 0.2060 0.2060 0.2443 0.1404 0.1404 0.1426 0.1426
0.1498 0.0495 0.0495 0.0302 0.0733 0.0546 0.0546 0.0025 0.0072 0.0089
0.0161 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19158.32230603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.54994194
PAW double counting = 2427895.09472570 -2427487.16547636
entropy T*S EENTRO = 0.00072687
eigenvalues EBANDS = -1735.57760523
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 54.55299384 eV
energy without entropy = 54.55226697 energy(sigma->0) = 54.55275155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.4979919E+02 (-0.3644233E+01)
number of electron 167.9999609 magnetization
augmentation part 1.1938225 magnetization
Broyden mixing:
rms(total) = 0.16328E+02 rms(broyden)= 0.16327E+02
rms(prec ) = 0.16883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.2757 2.2757 2.2139 2.2139 1.7934 1.4388 1.4388 1.0621 1.0621 1.1219
0.8364 0.8364 0.7170 0.7170 0.7483 0.6096 0.4863 0.4863 0.4999 0.4594
0.4594 0.3197 0.3197 0.2156 0.2156 0.2281 0.1777 0.1777 0.1698 0.1163
0.1163 0.0518 0.1354 0.1102 0.0603 0.0603 0.0189 0.0189 0.0004 0.0076
0.0177 0.0177 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19231.40231544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.54026804
PAW double counting = 2501174.26327634 -2500766.26066302
entropy T*S EENTRO = 0.00087339
eigenvalues EBANDS = -1713.36062255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.75380372 eV
energy without entropy = 4.75293033 energy(sigma->0) = 4.75351259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4493539E+01 (-0.1895372E+01)
number of electron 168.0000205 magnetization
augmentation part 1.2448696 magnetization
Broyden mixing:
rms(total) = 0.17021E+02 rms(broyden)= 0.17021E+02
rms(prec ) = 0.17518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5991
2.2544 2.2544 2.2304 2.2304 1.7918 1.4608 1.4608 1.0499 1.0499 1.1139
0.8101 0.8101 0.7259 0.7259 0.7481 0.6332 0.4866 0.4866 0.5061 0.4560
0.4560 0.3127 0.3127 0.2179 0.2179 0.0723 0.2295 0.1827 0.1827 0.1283
0.1283 0.1708 0.1298 0.1051 0.0272 0.0552 0.0552 0.0232 0.0232 0.0027
0.0027 0.0076 0.0155 0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19232.50982302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.55330961
PAW double counting = 2502638.13711773 -2502230.14729427
entropy T*S EENTRO = -0.00328712
eigenvalues EBANDS = -1716.74274544
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 0.26026443 eV
energy without entropy = 0.26355155 energy(sigma->0) = 0.26136014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.8505768E+01 (-0.2994041E+00)
number of electron 168.0000035 magnetization
augmentation part 1.2768624 magnetization
Broyden mixing:
rms(total) = 0.17203E+02 rms(broyden)= 0.17203E+02
rms(prec ) = 0.17688E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6483
2.3582 2.3582 2.3452 2.1826 1.6851 1.5458 1.5458 1.0693 1.0693 1.0433
0.9270 0.9270 0.7954 0.4250 0.4250 0.5390 0.5390 0.5831 0.5374 0.4352
0.3490 0.3490 0.2744 0.2744 0.0758 0.1378 0.1378 0.2232 0.2232 0.1438
0.1230 0.1230 0.0248 0.0568 0.0191 0.0191 0.0020 0.0077 0.0139 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19226.84025266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.25292656
PAW double counting = 2512178.55519810 -2511770.50115754
entropy T*S EENTRO = 0.00018556
eigenvalues EBANDS = -1713.67385502
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 8.76603194 eV
energy without entropy = 8.76584638 energy(sigma->0) = 8.76597009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) :-0.6260415E+02 (-0.9286615E+02)
number of electron 168.0005684 magnetization
augmentation part -0.3903743 magnetization
Broyden mixing:
rms(total) = 0.23801E+02 rms(broyden)= 0.23800E+02
rms(prec ) = 0.24782E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6352
2.3681 2.3681 2.1989 2.1989 1.7021 1.3696 1.3696 1.0555 1.0555 1.0430
0.9024 0.9024 0.8853 0.3763 0.3763 0.5928 0.5928 0.5706 0.5706 0.5689
0.3832 0.3832 0.4282 0.2386 0.2386 0.2306 0.2306 0.1208 0.1208 0.0672
0.1463 0.1175 0.1175 0.0567 0.0227 0.0227 0.0105 0.0030 0.0076 0.0150
0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19143.76754487
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.61112672
PAW double counting = 2088680.65831196 -2088272.58850895
entropy T*S EENTRO = -0.02518053
eigenvalues EBANDS = -1868.69931217
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.83812089 eV
energy without entropy = -53.81294036 energy(sigma->0) = -53.82972738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1004
total energy-change (2. order) : 0.1875634E+03 (-0.3109898E+02)
number of electron 168.0164150 magnetization
augmentation part 1.4240117 magnetization
Broyden mixing:
rms(total) = 0.20459E+02 rms(broyden)= 0.20459E+02
rms(prec ) = 0.20821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6444
2.3342 2.3342 2.2392 2.2392 1.8549 1.4358 1.4358 1.1055 1.1055 1.0613
0.9414 0.8043 0.8043 0.7685 0.7685 0.5282 0.5282 0.5843 0.5843 0.3736
0.3736 0.4274 0.3534 0.3534 0.2282 0.2282 0.2281 0.0732 0.1195 0.1195
0.1637 0.1637 0.1235 0.1235 0.0569 0.0251 0.0161 0.0161 0.0011 0.0075
0.0165 0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19178.27112572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.55656150
PAW double counting = 2168707.91379875 -2168300.39136663
entropy T*S EENTRO = 0.00201179
eigenvalues EBANDS = -1638.05755629
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 133.72531035 eV
energy without entropy = 133.72329856 energy(sigma->0) = 133.72463975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.5528156E+08 (-0.4272272E+08)
number of electron 168.0764720 magnetization
augmentation part -6.3112968 magnetization
Broyden mixing:
rms(total) = 0.46646E+03 rms(broyden)= 0.46646E+03
rms(prec ) = 0.46655E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.2917 2.2917 2.3023 2.1529 1.9534 1.3836 1.3836 1.0276 1.0276 1.0154
0.8082 0.8082 0.9261 0.8877 0.8163 0.5626 0.5626 0.5104 0.5104 0.3476
0.3476 0.3956 0.3956 0.4274 0.2135 0.2135 0.2290 0.1164 0.1164 0.1725
0.1535 0.1272 0.1272 0.0695 0.0560 0.0251 0.0281 0.0281 0.0149 0.0149
0.0074 0.0009 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19223.98243253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.06584999
PAW double counting = 2127342.54890370 -2126935.82155922
entropy T*S EENTRO = 0.00199494
eigenvalues EBANDS = -55283150.38100225
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55281421.59525841 eV
energy without entropy =-55281421.59725336 energy(sigma->0) =-55281421.59592339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.5527392E+08 (-0.4560485E+04)
number of electron 180.5054768 magnetization
augmentation part 0.1312565 magnetization
Broyden mixing:
rms(total) = 0.27264E+02 rms(broyden)= 0.27224E+02
rms(prec ) = 0.27920E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6104
2.2981 2.2981 2.2791 2.1504 1.9527 1.4166 1.4166 1.0387 1.0387 1.0177
0.8352 0.8352 0.9396 0.8356 0.7670 0.5219 0.5219 0.5622 0.5622 0.4233
0.4233 0.4281 0.2803 0.2803 0.1941 0.1941 0.2291 0.1311 0.1311 0.1560
0.1560 0.1415 0.1415 0.0584 0.0597 0.0305 0.0305 0.0311 0.0070 0.0218
0.0139 0.0076 0.0001 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19224.61062719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.54322796
PAW double counting = 2127926.04624108 -2127519.30037697
entropy T*S EENTRO = -0.03243878
eigenvalues EBANDS = -9233.30610680
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7500.68709376 eV
energy without entropy = -7500.65465499 energy(sigma->0) = -7500.67628084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.6582044E+04 (-0.4609287E+03)
number of electron 181.0845835 magnetization
augmentation part -0.7219338 magnetization
Broyden mixing:
rms(total) = 0.11653E+02 rms(broyden)= 0.11649E+02
rms(prec ) = 0.12711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.2510 2.2510 2.3225 1.9299 1.8456 1.5467 1.5467 1.2070 0.9865 0.9865
0.8133 0.8133 0.7237 0.7237 0.5994 0.5177 0.4542 0.4542 0.3921 0.3921
0.3258 0.3258 0.2233 0.2233 0.2624 0.1448 0.1448 0.1937 0.1937 0.1807
0.1245 0.0373 0.0735 0.0355 0.0355 0.0397 0.0157 0.0000 0.0024 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19297.38343104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.86100297
PAW double counting = 2139340.97734458 -2138934.31513622
entropy T*S EENTRO = 0.02033925
eigenvalues EBANDS = -2603.77575089
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -918.64264440 eV
energy without entropy = -918.66298365 energy(sigma->0) = -918.64942415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.2246953E+03 (-0.1664413E+03)
number of electron 179.8332425 magnetization
augmentation part -4.0687894 magnetization
Broyden mixing:
rms(total) = 0.19556E+02 rms(broyden)= 0.19555E+02
rms(prec ) = 0.20241E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6430
2.2467 2.2467 2.3438 1.9590 1.8477 1.5453 1.5453 1.2648 1.0077 1.0077
0.9097 0.9097 0.5477 0.5477 0.6556 0.6556 0.6426 0.4865 0.4807 0.4807
0.4230 0.4230 0.2586 0.2586 0.1363 0.1363 0.2101 0.2101 0.2128 0.2128
0.1493 0.1493 0.0370 0.0782 0.0354 0.0354 0.0394 0.0170 0.0000 0.0021
0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19700.25064365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.44574047
PAW double counting = 1915780.00925345 -1915372.41489553
entropy T*S EENTRO = -0.01814342
eigenvalues EBANDS = -2439.08225721
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143.33795894 eV
energy without entropy = -1143.31981552 energy(sigma->0) = -1143.33191113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.3039782E+03 (-0.1189708E+02)
number of electron 169.8169311 magnetization
augmentation part -3.1197306 magnetization
Broyden mixing:
rms(total) = 0.18552E+02 rms(broyden)= 0.18549E+02
rms(prec ) = 0.19000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
2.3494 2.2493 2.2493 1.9606 1.8389 1.5158 1.5158 1.2763 1.0549 1.0549
0.8128 0.8128 0.6774 0.6774 0.7521 0.7521 0.5416 0.5416 0.4892 0.4892
0.4228 0.4228 0.2418 0.2418 0.2695 0.2695 0.2553 0.1391 0.1391 0.1796
0.1796 0.1485 0.1485 0.0408 0.0784 0.0251 0.0251 0.0393 0.0172 0.0000
0.0012 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19730.12472489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.96854404
PAW double counting = 1963001.68899428 -1962592.48514988
entropy T*S EENTRO = -0.00232898
eigenvalues EBANDS = -2710.33444584
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1447.31612432 eV
energy without entropy = -1447.31379534 energy(sigma->0) = -1447.31534800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) :-0.1537857E+05 (-0.1879712E+03)
number of electron 172.0348528 magnetization
augmentation part -3.7416076 magnetization
Broyden mixing:
rms(total) = 0.24566E+02 rms(broyden)= 0.24565E+02
rms(prec ) = 0.25012E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
2.2406 2.2406 2.3494 1.9701 1.8548 1.5234 1.5234 1.2690 1.0715 1.0715
0.7873 0.7873 0.7685 0.7685 0.7567 0.7567 0.5685 0.5685 0.4765 0.4765
0.4194 0.4194 0.2455 0.2455 0.2968 0.2968 0.2508 0.2071 0.2071 0.1559
0.1559 0.1309 0.1309 0.0826 0.0826 0.0374 0.0698 0.0388 0.0175 0.0175
0.0000 0.0044 0.0079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19634.63703209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.68626807
PAW double counting = 1865707.60763121 -1865297.96455404
entropy T*S EENTRO = -0.01712168
eigenvalues EBANDS = -18163.53928443
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16825.89110601 eV
energy without entropy = -16825.87398433 energy(sigma->0) = -16825.88539878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) : 0.1323315E+05 (-0.1178038E+03)
number of electron 169.9914245 magnetization
augmentation part -3.0145979 magnetization
Broyden mixing:
rms(total) = 0.19205E+02 rms(broyden)= 0.19204E+02
rms(prec ) = 0.19566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6328
2.2469 2.2469 2.3454 1.9750 1.8306 1.4831 1.4831 1.2703 1.1644 1.1644
0.8528 0.8528 0.8183 0.8183 0.7101 0.7101 0.5575 0.5575 0.4773 0.4773
0.4424 0.4424 0.3394 0.3394 0.2009 0.2009 0.2682 0.2269 0.2269 0.1144
0.1144 0.1337 0.1337 0.1573 0.1573 0.1454 0.0392 0.0398 0.0211 0.0211
0.0230 0.0000 0.0047 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19655.83183833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.42712898
PAW double counting = 1859179.22320827 -1858768.89855670
entropy T*S EENTRO = 0.00857268
eigenvalues EBANDS = -4914.64498262
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3592.74348078 eV
energy without entropy = -3592.75205346 energy(sigma->0) = -3592.74633834
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1292
total energy-change (2. order) :-0.1579808E+05 (-0.2071022E+03)
number of electron 167.5172940 magnetization
augmentation part -3.6418280 magnetization
Broyden mixing:
rms(total) = 0.17620E+02 rms(broyden)= 0.17619E+02
rms(prec ) = 0.18059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.3923 2.2573 1.8457 1.8457 1.9066 1.9066 1.8136 1.2743 0.9786 0.9786
0.7495 0.7495 0.7563 0.7563 0.6840 0.5853 0.3784 0.3784 0.4492 0.4403
0.4403 0.3833 0.2733 0.2733 0.2827 0.2304 0.2304 0.1360 0.1360 0.1272
0.0375 0.0698 0.0698 0.0337 0.0337 0.0392 0.0000 0.0013 0.0140 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19662.46324080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.86507678
PAW double counting = 1824315.38231386 -1823904.80592260
entropy T*S EENTRO = -0.01595885
eigenvalues EBANDS = -20702.75728129
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19390.82202596 eV
energy without entropy = -19390.80606711 energy(sigma->0) = -19390.81670634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 988
total energy-change (2. order) : 0.1770759E+05 (-0.2529522E+03)
number of electron 166.2434426 magnetization
augmentation part -4.0443974 magnetization
Broyden mixing:
rms(total) = 0.15920E+02 rms(broyden)= 0.15920E+02
rms(prec ) = 0.16321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6497
2.3917 2.2598 1.8180 1.8180 1.9237 1.9237 1.8582 1.2740 1.0047 1.0047
0.7037 0.7037 0.8524 0.7728 0.7728 0.5794 0.4713 0.4713 0.3933 0.3933
0.4397 0.4397 0.3225 0.3225 0.2515 0.2515 0.2439 0.2439 0.1374 0.1374
0.1215 0.0522 0.0522 0.0342 0.0683 0.0683 0.0374 0.0000 0.0014 0.0132
0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19726.00479877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.77057222
PAW double counting = 1804924.71670270 -1804514.72996187
entropy T*S EENTRO = 0.01459456
eigenvalues EBANDS = -2927.97552291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1683.23542712 eV
energy without entropy = -1683.25002168 energy(sigma->0) = -1683.24029197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.2006468E+05 (-0.1417132E+03)
number of electron 172.0244505 magnetization
augmentation part -4.4496158 magnetization
Broyden mixing:
rms(total) = 0.18338E+02 rms(broyden)= 0.18337E+02
rms(prec ) = 0.18768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.3915 2.1306 1.8238 1.8238 1.9455 1.9455 1.8978 1.2805 1.0313 1.0313
0.7346 0.7346 0.9017 0.7432 0.7432 0.5796 0.5268 0.5268 0.4486 0.4486
0.3457 0.3457 0.3369 0.3369 0.3009 0.3009 0.2229 0.1769 0.1769 0.1523
0.1274 0.0926 0.0342 0.0720 0.0377 0.0377 0.0444 0.0022 0.0022 0.0000
0.0168 0.0074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19695.00007881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.13212534
PAW double counting = 1779232.87091058 -1778821.41717646
entropy T*S EENTRO = -0.04982304
eigenvalues EBANDS = -23022.42686884
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21747.91792429 eV
energy without entropy = -21747.86810125 energy(sigma->0) = -21747.90131661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.1997026E+05 (-0.1399669E+03)
number of electron 167.7597153 magnetization
augmentation part -4.6387263 magnetization
Broyden mixing:
rms(total) = 0.14229E+02 rms(broyden)= 0.14228E+02
rms(prec ) = 0.14615E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.3884 2.1184 1.8639 1.8639 1.9929 1.8498 1.8498 1.2915 1.0391 1.0391
0.9054 0.7233 0.7233 0.7494 0.7494 0.5759 0.5309 0.5309 0.4501 0.4501
0.3331 0.3331 0.3571 0.3571 0.3050 0.3050 0.2234 0.1694 0.1694 0.1583
0.1071 0.1071 0.0340 0.0351 0.0351 0.0735 0.0461 0.0461 0.0368 0.0000
0.0033 0.0075 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19718.92433956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.31086732
PAW double counting = 1753996.78755629 -1753584.32326816
entropy T*S EENTRO = -0.03845447
eigenvalues EBANDS = -3041.44138997
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1777.65604159 eV
energy without entropy = -1777.61758712 energy(sigma->0) = -1777.64322343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1244082E+05 (-0.1703049E+03)
number of electron 165.1808567 magnetization
augmentation part -4.9106344 magnetization
Broyden mixing:
rms(total) = 0.13245E+02 rms(broyden)= 0.13245E+02
rms(prec ) = 0.13659E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6138
2.3885 2.1186 1.8566 1.8566 1.9634 1.8910 1.8910 1.2968 1.0377 1.0377
0.8958 0.7194 0.7194 0.7479 0.7479 0.5340 0.5340 0.5610 0.4541 0.4541
0.3361 0.3361 0.3549 0.3549 0.3134 0.3134 0.2171 0.1658 0.1658 0.1647
0.0341 0.0386 0.0386 0.1129 0.0664 0.0664 0.0813 0.0813 0.0390 0.0016
0.0000 0.0021 0.0112 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19719.09232310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.18119211
PAW double counting = 1754282.66630237 -1753870.20069589
entropy T*S EENTRO = 0.00628566
eigenvalues EBANDS = -15474.01073414
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14218.47698605 eV
energy without entropy = -14218.48327171 energy(sigma->0) = -14218.47908127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.2053895E+05 (-0.1672063E+04)
number of electron 170.5088897 magnetization
augmentation part -5.8517504 magnetization
Broyden mixing:
rms(total) = 0.23517E+02 rms(broyden)= 0.23516E+02
rms(prec ) = 0.23791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
2.3399 2.2128 2.2128 1.7818 1.4522 1.2411 1.2411 1.1753 0.7247 0.7247
0.8069 0.6739 0.6739 0.6649 0.5305 0.5305 0.5094 0.3617 0.3617 0.3159
0.3159 0.2662 0.2662 0.2396 0.1334 0.1334 0.1510 0.1249 0.0812 0.0812
0.0826 0.0492 0.0492 0.0354 0.0100 0.0100 0.0067 0.0000 0.0037 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19716.26395732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.53661204
PAW double counting = 1750330.21026987 -1749917.78777673
entropy T*S EENTRO = -0.00272900
eigenvalues EBANDS = -36011.09072040
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34757.42531459 eV
energy without entropy = -34757.42258559 energy(sigma->0) = -34757.42440492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1436
total energy-change (2. order) : 0.3279271E+05 (-0.2242033E+03)
number of electron 167.9199829 magnetization
augmentation part -6.6324865 magnetization
Broyden mixing:
rms(total) = 0.12538E+02 rms(broyden)= 0.12537E+02
rms(prec ) = 0.13031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
2.3411 2.2853 2.0307 1.9006 1.4601 1.2482 1.2482 1.1755 0.7258 0.7258
0.7969 0.6658 0.6658 0.6663 0.5318 0.5318 0.5258 0.3389 0.3389 0.3234
0.3234 0.3218 0.3218 0.2550 0.1406 0.1406 0.1631 0.1235 0.0609 0.0609
0.0797 0.0797 0.0860 0.0337 0.0477 0.0095 0.0095 0.0072 0.0000 0.0060
0.0045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19709.65921156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 91.41946767
PAW double counting = 1784868.08835722 -1784455.26755718
entropy T*S EENTRO = -0.01121835
eigenvalues EBANDS = -3235.25332367
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1964.71049894 eV
energy without entropy = -1964.69928059 energy(sigma->0) = -1964.70675949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1545733E+04 (-0.1355882E+03)
number of electron 155.0956384 magnetization
augmentation part -5.8485751 magnetization
Broyden mixing:
rms(total) = 0.83154E+01 rms(broyden)= 0.83055E+01
rms(prec ) = 0.89847E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5459
2.3220 2.2813 2.0343 1.8997 1.5655 1.2241 1.2241 1.2260 0.7105 0.7105
0.8069 0.6935 0.6935 0.6284 0.5513 0.5513 0.4993 0.3250 0.3250 0.3361
0.3361 0.3219 0.3219 0.2608 0.1634 0.1331 0.1331 0.0905 0.0905 0.1263
0.0731 0.0655 0.0655 0.0257 0.0257 0.0276 0.0276 0.0191 0.0030 0.0001
0.0027 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19706.80240661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.48424539
PAW double counting = 1784518.70454493 -1784105.26624717
entropy T*S EENTRO = -0.01608180
eigenvalues EBANDS = -4779.52047599
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3510.44343432 eV
energy without entropy = -3510.42735251 energy(sigma->0) = -3510.43807372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.7720956E+05 (-0.1542684E+04)
number of electron 163.3661766 magnetization
augmentation part -7.2684428 magnetization
Broyden mixing:
rms(total) = 0.15784E+02 rms(broyden)= 0.15782E+02
rms(prec ) = 0.16229E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5320
2.3123 2.2780 2.0422 1.8934 1.5714 1.2112 1.2112 1.2171 0.7115 0.7115
0.8113 0.6948 0.6948 0.6246 0.5492 0.5492 0.4987 0.3266 0.3266 0.3344
0.3344 0.3239 0.3239 0.2605 0.1632 0.1336 0.1336 0.0833 0.0833 0.1251
0.0607 0.0607 0.0656 0.0447 0.0254 0.0254 0.0283 0.0185 0.0028 0.0011
0.0003 0.0001 0.0073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19706.72295235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.05536527
PAW double counting = 1784479.76280426 -1784066.32117667
entropy T*S EENTRO = 0.02014815
eigenvalues EBANDS = -81967.77277375
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80720.00559815 eV
energy without entropy = -80720.02574629 energy(sigma->0) = -80720.01231420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) : 0.5398661E+05 (-0.2048078E+05)
number of electron 163.9205931 magnetization
augmentation part -7.1303867 magnetization
Broyden mixing:
rms(total) = 0.12558E+02 rms(broyden)= 0.12557E+02
rms(prec ) = 0.12954E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5221
2.3090 2.3090 1.9399 1.9399 1.5890 1.2306 1.2306 1.2258 0.7185 0.7185
0.7913 0.6632 0.6632 0.5903 0.5903 0.5399 0.5399 0.3164 0.3164 0.3554
0.3554 0.3593 0.3108 0.2596 0.1759 0.1347 0.1347 0.0863 0.0863 0.1234
0.0709 0.0709 0.0726 0.0332 0.0332 0.0250 0.0250 0.0062 0.0062 0.0073
0.0028 0.0000 0.0001 0.0141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19706.53113627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.60076013
PAW double counting = 1784344.01957664 -1783930.56451221
entropy T*S EENTRO = 0.00684538
eigenvalues EBANDS = -27994.90380163
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26733.39928101 eV
energy without entropy = -26733.40612639 energy(sigma->0) = -26733.40156280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.1511828E+05 (-0.6953371E+04)
number of electron 156.1355243 magnetization
augmentation part -7.6299972 magnetization
Broyden mixing:
rms(total) = 0.11522E+02 rms(broyden)= 0.11519E+02
rms(prec ) = 0.12096E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
2.3338 1.9883 1.8187 1.8187 1.3807 1.1790 0.9128 0.9128 0.8227 0.8227
0.6858 0.6858 0.5310 0.5310 0.3562 0.3562 0.3265 0.2959 0.2959 0.2642
0.2377 0.2377 0.1502 0.0905 0.0905 0.0879 0.0879 0.0466 0.0466 0.0317
0.0317 0.0400 0.0400 0.0135 0.0102 0.0042 0.0042 0.0072 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19701.22217232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.36881410
PAW double counting = 1784113.24553749 -1783699.73436594
entropy T*S EENTRO = -0.01053027
eigenvalues EBANDS = -12882.73629189
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11615.11602188 eV
energy without entropy = -11615.10549161 energy(sigma->0) = -11615.11251179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) :-0.4191992E+05 (-0.1308209E+05)
number of electron 168.3809442 magnetization
augmentation part -7.7444474 magnetization
Broyden mixing:
rms(total) = 0.24199E+02 rms(broyden)= 0.23791E+02
rms(prec ) = 0.25122E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4786
2.3296 1.9953 1.8161 1.8161 1.3761 1.1747 1.0099 0.8574 0.8574 0.6844
0.6844 0.8086 0.5065 0.5065 0.3569 0.3569 0.3440 0.2927 0.2927 0.2354
0.2354 0.2560 0.1599 0.0790 0.0790 0.0842 0.0842 0.0696 0.0696 0.0449
0.0449 0.0263 0.0263 0.0107 0.0107 0.0181 0.0127 0.0070 0.0041 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19785.78207242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.68712977
PAW double counting = 1660344.33275213 -1659927.41007850
entropy T*S EENTRO = -0.02137762
eigenvalues EBANDS = -54712.81284049
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53535.03350018 eV
energy without entropy = -53535.01212256 energy(sigma->0) = -53535.02637431
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.4803345E+07 (-0.4855276E+07)
number of electron 170.5182164 magnetization
augmentation part -10.6423244 magnetization
Broyden mixing:
rms(total) = 0.19849E+02 rms(broyden)= 0.19539E+02
rms(prec ) = 0.19960E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4709
2.3314 1.9339 1.8658 1.8658 1.3576 1.1830 0.9886 0.8330 0.8330 0.8673
0.6792 0.6792 0.5902 0.4440 0.3563 0.3563 0.3414 0.3030 0.3030 0.2343
0.2343 0.2524 0.1588 0.0984 0.0984 0.0893 0.0893 0.0852 0.0852 0.0414
0.0414 0.0266 0.0266 0.0321 0.0321 0.0126 0.0088 0.0056 0.0056 0.0071
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19816.14320644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.26530806
PAW double counting = 1675902.53890589 -1675485.86245076
entropy T*S EENTRO = 0.00943784
eigenvalues EBANDS = -4858061.80958516
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4856880.02860362 eV
energy without entropy = -4856880.03804146 energy(sigma->0) = -4856880.03174957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) : 0.4820172E+07 (-0.1899162E+05)
number of electron 158.7853022 magnetization
augmentation part -9.0841789 magnetization
Broyden mixing:
rms(total) = 0.13035E+02 rms(broyden)= 0.13009E+02
rms(prec ) = 0.13479E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4713
2.3202 1.9256 1.8797 1.8797 1.3939 1.2437 0.9349 0.9349 0.8526 0.8526
0.6948 0.6948 0.6008 0.4377 0.3622 0.3622 0.3395 0.3395 0.3428 0.2495
0.2218 0.2218 0.1713 0.1400 0.1400 0.1028 0.1028 0.1045 0.1045 0.0702
0.0428 0.0428 0.0324 0.0324 0.0260 0.0260 0.0132 0.0078 0.0059 0.0059
0.0071 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19815.10126954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.51944563
PAW double counting = 1675741.36104054 -1675323.55719381
entropy T*S EENTRO = 0.01518004
eigenvalues EBANDS = -37884.31315975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36708.10296995 eV
energy without entropy = -36708.11814999 energy(sigma->0) = -36708.10802996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.3160931E+05 (-0.5671400E+03)
number of electron 154.2054690 magnetization
augmentation part -9.2212368 magnetization
Broyden mixing:
rms(total) = 0.97009E+01 rms(broyden)= 0.96981E+01
rms(prec ) = 0.10473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
2.3091 1.9350 1.8904 1.8904 1.3122 1.3122 1.0372 0.8638 0.8638 0.6965
0.6965 0.7821 0.6502 0.4344 0.3501 0.3501 0.3297 0.3297 0.3357 0.2413
0.2413 0.2519 0.1759 0.1759 0.1763 0.1129 0.1129 0.1294 0.0848 0.0848
0.0500 0.0468 0.0468 0.0333 0.0333 0.0262 0.0262 0.0119 0.0133 0.0070
0.0044 0.0044 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19783.82405289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.76263531
PAW double counting = 1682275.89945910 -1681856.35458826
entropy T*S EENTRO = -0.01284285
eigenvalues EBANDS = -6286.23663295
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5098.79303559 eV
energy without entropy = -5098.78019274 energy(sigma->0) = -5098.78875464
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) :-0.7119569E+05 (-0.2146353E+05)
number of electron 155.4692778 magnetization
augmentation part -8.9830163 magnetization
Broyden mixing:
rms(total) = 0.30278E+02 rms(broyden)= 0.30277E+02
rms(prec ) = 0.30515E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4022
2.2809 2.0197 1.6312 1.2669 1.2669 1.0299 0.6940 0.6940 0.6874 0.6874
0.4973 0.3457 0.3457 0.3636 0.3636 0.2265 0.2265 0.1762 0.1762 0.0797
0.1186 0.1186 0.1269 0.1269 0.1068 0.1068 0.0867 0.0611 0.0370 0.0370
0.0256 0.0256 0.0175 0.0073 0.0073 0.0070 0.0049 0.0061 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19804.54105440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.80699469
PAW double counting = 1665665.24670412 -1665245.04831075
entropy T*S EENTRO = -0.01416999
eigenvalues EBANDS = -77455.90268576
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76294.47953513 eV
energy without entropy = -76294.46536515 energy(sigma->0) = -76294.47481180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.6856540E+05 (-0.1461646E+04)
number of electron 152.8715723 magnetization
augmentation part -9.5814501 magnetization
Broyden mixing:
rms(total) = 0.10274E+02 rms(broyden)= 0.10273E+02
rms(prec ) = 0.10928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4002
2.2840 1.9897 1.6297 1.2995 1.2028 1.0468 0.7138 0.7138 0.6304 0.6304
0.4792 0.4463 0.4463 0.3003 0.3003 0.3598 0.2837 0.2837 0.1980 0.1980
0.0836 0.1225 0.1225 0.1151 0.0943 0.0943 0.0894 0.0489 0.0489 0.0291
0.0291 0.0236 0.0236 0.0135 0.0092 0.0092 0.0072 0.0040 0.0033 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19848.74523081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.13001962
PAW double counting = 1631270.31704183 -1630849.70478520
entropy T*S EENTRO = 0.01363916
eigenvalues EBANDS = -8850.06772530
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7729.08405376 eV
energy without entropy = -7729.09769292 energy(sigma->0) = -7729.08860014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.6201116E+05 (-0.3268460E+05)
number of electron 152.6073940 magnetization
augmentation part -8.9232590 magnetization
Broyden mixing:
rms(total) = 0.98753E+01 rms(broyden)= 0.98748E+01
rms(prec ) = 0.10510E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4024
2.3219 1.9895 1.6573 1.3658 1.1854 1.0494 0.7326 0.7326 0.6094 0.6094
0.4922 0.4922 0.4778 0.3150 0.3150 0.3546 0.2697 0.2697 0.2534 0.1932
0.1932 0.0852 0.1137 0.1137 0.1153 0.0953 0.0953 0.0827 0.0827 0.0443
0.0443 0.0439 0.0298 0.0298 0.0143 0.0067 0.0067 0.0065 0.0070 0.0049
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19803.74110816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.33217060
PAW double counting = 1658569.25031605 -1658147.47571124
entropy T*S EENTRO = -0.01436080
eigenvalues EBANDS = -70901.56783083
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69740.24353744 eV
energy without entropy = -69740.22917664 energy(sigma->0) = -69740.23875051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) : 0.4186359E+05 (-0.2147389E+05)
number of electron 154.7586358 magnetization
augmentation part -9.1505593 magnetization
Broyden mixing:
rms(total) = 0.14337E+02 rms(broyden)= 0.14336E+02
rms(prec ) = 0.14835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4009
2.3219 1.9856 1.6552 1.3577 1.1861 1.0589 0.7306 0.7306 0.5860 0.5860
0.5450 0.5450 0.4776 0.3390 0.3390 0.3572 0.2793 0.2793 0.2442 0.2442
0.1904 0.1904 0.0888 0.1227 0.1227 0.1084 0.1084 0.0880 0.0880 0.0409
0.0409 0.0504 0.0504 0.0283 0.0283 0.0143 0.0062 0.0062 0.0070 0.0047
0.0065 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19750.00250518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.32389298
PAW double counting = 1660312.28800499 -1659889.31707458
entropy T*S EENTRO = -0.01346292
eigenvalues EBANDS = -29090.90295703
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27876.65111479 eV
energy without entropy = -27876.63765188 energy(sigma->0) = -27876.64662716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.3517770E+05 (-0.1180309E+04)
number of electron 150.2161349 magnetization
augmentation part -9.4607441 magnetization
Broyden mixing:
rms(total) = 0.17139E+02 rms(broyden)= 0.17138E+02
rms(prec ) = 0.17535E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3965
2.3273 1.9826 1.6617 1.3719 1.2005 1.0328 0.6076 0.6076 0.6802 0.6802
0.5823 0.5823 0.5109 0.3530 0.3530 0.3591 0.2667 0.2667 0.2507 0.2507
0.1841 0.1841 0.0860 0.1220 0.1220 0.1094 0.1094 0.1152 0.1152 0.0789
0.0789 0.0402 0.0402 0.0271 0.0271 0.0303 0.0112 0.0112 0.0060 0.0060
0.0070 0.0047 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19729.78799486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.19753569
PAW double counting = 1646598.24944868 -1646174.76858133
entropy T*S EENTRO = 0.01919837
eigenvalues EBANDS = -64292.23534072
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63054.35274721 eV
energy without entropy = -63054.37194558 energy(sigma->0) = -63054.35914667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.5544463E+05 (-0.8317090E+03)
number of electron 151.8676213 magnetization
augmentation part -9.8312880 magnetization
Broyden mixing:
rms(total) = 0.98049E+01 rms(broyden)= 0.98044E+01
rms(prec ) = 0.10380E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3661
1.8895 1.6727 1.4573 1.4573 1.1105 0.6551 0.6551 0.5432 0.5432 0.5192
0.5192 0.3771 0.3771 0.2787 0.2787 0.3053 0.2391 0.2391 0.2316 0.1683
0.1683 0.1193 0.1193 0.1178 0.0981 0.0981 0.0474 0.0474 0.0624 0.0624
0.0438 0.0438 0.0283 0.0283 0.0248 0.0057 0.0057 0.0059 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19704.34803021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.12743537
PAW double counting = 1645257.95346929 -1644833.86469869
entropy T*S EENTRO = -0.01738526
eigenvalues EBANDS = -8865.54505979
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7609.72128234 eV
energy without entropy = -7609.70389708 energy(sigma->0) = -7609.71548725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.8389750E+05 (-0.6784191E+05)
number of electron 151.8309926 magnetization
augmentation part -8.9796781 magnetization
Broyden mixing:
rms(total) = 0.38299E+02 rms(broyden)= 0.38298E+02
rms(prec ) = 0.38476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
1.8809 1.7093 1.4562 1.4562 1.1091 0.7020 0.7020 0.5390 0.5390 0.5137
0.5137 0.3928 0.3928 0.3084 0.2532 0.2532 0.2524 0.2524 0.2422 0.1549
0.1549 0.1222 0.1222 0.1466 0.1031 0.1031 0.0521 0.0423 0.0715 0.0715
0.0631 0.0479 0.0479 0.0281 0.0231 0.0231 0.0055 0.0055 0.0057 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19724.74474323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.43362220
PAW double counting = 1643382.63880195 -1642958.62039922
entropy T*S EENTRO = -0.01650985
eigenvalues EBANDS = -92744.88014732
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91507.21638853 eV
energy without entropy = -91507.19987867 energy(sigma->0) = -91507.21088524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1135276E+05 (-0.6915381E+05)
number of electron 149.9736706 magnetization
augmentation part -8.5775934 magnetization
Broyden mixing:
rms(total) = 0.34128E+02 rms(broyden)= 0.34128E+02
rms(prec ) = 0.34335E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3613
1.9101 1.7286 1.4599 1.4599 1.1053 0.7386 0.7386 0.5539 0.5539 0.5172
0.5172 0.3937 0.3937 0.3028 0.3028 0.3066 0.2185 0.2185 0.2373 0.1606
0.1606 0.1252 0.1252 0.1356 0.1185 0.1185 0.0899 0.0899 0.0508 0.0447
0.0498 0.0498 0.0645 0.0485 0.0277 0.0205 0.0205 0.0070 0.0040 0.0040
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19696.21151608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.49233334
PAW double counting = 1626044.49274737 -1625620.00606006
entropy T*S EENTRO = 0.01263024
eigenvalues EBANDS = -81420.21280616
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -80154.45968441 eV
energy without entropy = -80154.47231465 energy(sigma->0) = -80154.46389449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1163776E+05 (-0.5538453E+05)
number of electron 154.8394832 magnetization
augmentation part -10.1295043 magnetization
Broyden mixing:
rms(total) = 0.63428E+02 rms(broyden)= 0.63427E+02
rms(prec ) = 0.63550E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3572
1.9101 1.7293 1.4669 1.4669 1.1092 0.7136 0.7136 0.5845 0.5845 0.5111
0.5111 0.3872 0.3872 0.3175 0.3175 0.3059 0.2343 0.1840 0.1840 0.1677
0.1677 0.1814 0.1814 0.1231 0.1231 0.1367 0.0940 0.0940 0.0474 0.0474
0.0727 0.0543 0.0543 0.0493 0.0493 0.0312 0.0312 0.0194 0.0061 0.0052
0.0052 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19682.92422680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.94702802
PAW double counting = 1616217.10260894 -1615791.44554609
entropy T*S EENTRO = 0.00753467
eigenvalues EBANDS = -69794.36178788
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68516.70140219 eV
energy without entropy = -68516.70893686 energy(sigma->0) = -68516.70391375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1260866E+05 (-0.3812651E+04)
number of electron 147.6630142 magnetization
augmentation part -9.1631045 magnetization
Broyden mixing:
rms(total) = 0.47081E+02 rms(broyden)= 0.47080E+02
rms(prec ) = 0.47264E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3516
1.9265 1.7122 1.4688 1.4688 1.1140 0.7160 0.7160 0.5847 0.5847 0.5163
0.5163 0.3775 0.3775 0.3209 0.3209 0.2972 0.2403 0.1936 0.1936 0.2118
0.2118 0.0914 0.1322 0.1322 0.1376 0.1376 0.1238 0.1016 0.1016 0.0369
0.0369 0.0479 0.0479 0.0717 0.0547 0.0547 0.0278 0.0278 0.0194 0.0065
0.0065 0.0046 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19692.79677731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.73399053
PAW double counting = 1625106.68125221 -1624680.77604117
entropy T*S EENTRO = 0.01647523
eigenvalues EBANDS = -57183.86870653
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55908.03682010 eV
energy without entropy = -55908.05329533 energy(sigma->0) = -55908.04231184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.4206118E+06 (-0.2639892E+06)
number of electron 150.7838973 magnetization
augmentation part -7.8182105 magnetization
Broyden mixing:
rms(total) = 0.69508E+02 rms(broyden)= 0.69508E+02
rms(prec ) = 0.69607E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3272
1.8008 1.5017 1.3589 1.3589 0.8391 0.6908 0.6908 0.4962 0.4962 0.4390
0.4390 0.3209 0.3209 0.2368 0.2368 0.2163 0.1711 0.1711 0.1337 0.1333
0.1333 0.1295 0.1295 0.0959 0.0840 0.0840 0.0878 0.0783 0.0484 0.0484
0.0397 0.0220 0.0220 0.0088 0.0070 0.0070 0.0050 0.0017 0.0017 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19691.81018238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.67234195
PAW double counting = 1624293.56392668 -1623867.51436729
entropy T*S EENTRO = 0.00724737
eigenvalues EBANDS = -477785.71890986
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476519.82695659 eV
energy without entropy = -476519.83420396 energy(sigma->0) = -476519.82937238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1704526E+06 (-0.1721552E+06)
number of electron 152.5948410 magnetization
augmentation part -8.8905333 magnetization
Broyden mixing:
rms(total) = 0.92688E+02 rms(broyden)= 0.92687E+02
rms(prec ) = 0.92793E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3217
1.8261 1.4845 1.3585 1.3585 0.8450 0.7047 0.7047 0.4973 0.4973 0.4367
0.4367 0.3327 0.3327 0.2310 0.2310 0.2249 0.1807 0.1807 0.0970 0.1458
0.1458 0.0825 0.0825 0.1142 0.1142 0.1024 0.0917 0.0710 0.0612 0.0612
0.0349 0.0349 0.0223 0.0223 0.0165 0.0069 0.0069 0.0060 0.0047 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19638.85950926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.65400154
PAW double counting = 1647101.32839424 -1646673.09448087
entropy T*S EENTRO = 0.00837415
eigenvalues EBANDS = -307390.27757794
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306067.26781119 eV
energy without entropy = -306067.27618534 energy(sigma->0) = -306067.27060257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.9412874E+05 (-0.1774554E+06)
number of electron 159.3843468 magnetization
augmentation part -9.5408608 magnetization
Broyden mixing:
rms(total) = 0.12221E+03 rms(broyden)= 0.12221E+03
rms(prec ) = 0.12230E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3156
1.8262 1.4854 1.3699 1.3699 0.8451 0.6926 0.6926 0.4894 0.4894 0.4432
0.4432 0.3352 0.3352 0.2217 0.2217 0.2195 0.1877 0.1877 0.1044 0.1547
0.1547 0.0955 0.0955 0.1099 0.1099 0.1078 0.0912 0.0713 0.0471 0.0471
0.0526 0.0526 0.0300 0.0184 0.0172 0.0172 0.0077 0.0067 0.0051 0.0014
0.0014 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19626.79066508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.15864437
PAW double counting = 1651134.69896322 -1650706.53506595
entropy T*S EENTRO = -0.00257254
eigenvalues EBANDS = -213276.03285519
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -211938.53056423 eV
energy without entropy = -211938.52799169 energy(sigma->0) = -211938.52970672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.9647118E+05 (-0.2246197E+06)
number of electron 153.6920093 magnetization
augmentation part -9.7631125 magnetization
Broyden mixing:
rms(total) = 0.22822E+03 rms(broyden)= 0.22822E+03
rms(prec ) = 0.22828E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3146
1.8405 1.4764 1.3343 1.3343 0.8501 0.7718 0.7718 0.5149 0.5149 0.4541
0.4541 0.3422 0.3422 0.2116 0.2116 0.2180 0.2180 0.2144 0.0884 0.0884
0.0996 0.0996 0.1386 0.1386 0.0620 0.1009 0.1009 0.1098 0.0926 0.0777
0.0585 0.0585 0.0282 0.0282 0.0220 0.0112 0.0112 0.0169 0.0095 0.0080
0.0034 0.0001 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19617.82419123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.16304958
PAW double counting = 1642347.19945555 -1641919.03158308
entropy T*S EENTRO = 0.01646858
eigenvalues EBANDS = -309767.20362666
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308409.70744031 eV
energy without entropy = -308409.72390889 energy(sigma->0) = -308409.71292984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.6635331E+05 (-0.2372591E+06)
number of electron 155.8626863 magnetization
augmentation part -8.9969862 magnetization
Broyden mixing:
rms(total) = 0.17210E+03 rms(broyden)= 0.17210E+03
rms(prec ) = 0.17215E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3147
1.8955 1.4713 1.3818 1.3818 0.8596 0.7666 0.7666 0.5118 0.5118 0.4880
0.4880 0.2932 0.2932 0.2348 0.2348 0.2050 0.2050 0.2147 0.1807 0.1807
0.1129 0.1129 0.1113 0.1113 0.0997 0.0997 0.1153 0.0730 0.0816 0.0816
0.0517 0.0517 0.0272 0.0272 0.0275 0.0275 0.0271 0.0196 0.0070 0.0070
0.0048 0.0048 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19589.92108288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.07215546
PAW double counting = 1650774.47722469 -1650347.45746697
entropy T*S EENTRO = -0.03764872
eigenvalues EBANDS = -243430.50673941
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242056.40057090 eV
energy without entropy = -242056.36292218 energy(sigma->0) = -242056.38802132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.7184437E+05 (-0.1757249E+06)
number of electron 157.0678260 magnetization
augmentation part -10.2894287 magnetization
Broyden mixing:
rms(total) = 0.49272E+03 rms(broyden)= 0.49272E+03
rms(prec ) = 0.49275E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
1.7348 1.3280 0.6578 0.6578 0.5460 0.5460 0.5288 0.5288 0.3660 0.2192
0.2192 0.2447 0.2447 0.2255 0.2255 0.1578 0.1578 0.0969 0.0969 0.1137
0.1137 0.1014 0.1014 0.0698 0.1126 0.0878 0.0878 0.0517 0.0517 0.0479
0.0479 0.0294 0.0153 0.0153 0.0100 0.0049 0.0049 0.0024 0.0024 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19593.99871611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.22293346
PAW double counting = 1644097.28924119 -1643670.43567914
entropy T*S EENTRO = 0.02475386
eigenvalues EBANDS = -315274.84651398
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -313900.77099377 eV
energy without entropy = -313900.79574763 energy(sigma->0) = -313900.77924506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.4514243E+06 (-0.7311795E+06)
number of electron 153.9159132 magnetization
augmentation part -11.3488954 magnetization
Broyden mixing:
rms(total) = 0.95953E+03 rms(broyden)= 0.95953E+03
rms(prec ) = 0.95957E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
1.7299 1.3624 0.6586 0.6586 0.5360 0.5360 0.5426 0.5426 0.2671 0.2671
0.2453 0.2099 0.2099 0.2193 0.2193 0.2090 0.1507 0.1160 0.1160 0.1179
0.1179 0.0851 0.0851 0.0733 0.1155 0.0904 0.0904 0.0611 0.0611 0.0571
0.0326 0.0327 0.0327 0.0122 0.0122 0.0108 0.0108 0.0102 0.0017 0.0000
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19501.42773608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.79763634
PAW double counting = 1818531.02510109 -1818107.27558955
entropy T*S EENTRO = 0.00308054
eigenvalues EBANDS = -766773.11950045
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -765325.02402115 eV
energy without entropy = -765325.02710169 energy(sigma->0) = -765325.02504800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.5251461E+06 (-0.1663616E+06)
number of electron 150.3350785 magnetization
augmentation part -14.2989286 magnetization
Broyden mixing:
rms(total) = 0.15416E+04 rms(broyden)= 0.15416E+04
rms(prec ) = 0.15416E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2401
1.7119 1.3592 0.6582 0.6582 0.5441 0.5441 0.5535 0.5535 0.3599 0.2557
0.2557 0.2172 0.2172 0.2100 0.2100 0.2065 0.1717 0.1270 0.1270 0.1129
0.1129 0.0916 0.0916 0.1017 0.1017 0.0626 0.0626 0.0557 0.0557 0.0765
0.0566 0.0340 0.0340 0.0293 0.0223 0.0152 0.0152 0.0070 0.0034 0.0014
0.0008 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19497.92721360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.57469258
PAW double counting = 1811010.79366335 -1810586.47370232
entropy T*S EENTRO = -0.02432217
eigenvalues EBANDS = -241625.86127226
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240178.94516747 eV
energy without entropy = -240178.92084530 energy(sigma->0) = -240178.93706008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1420
total energy-change (2. order) :-0.1151185E+08 (-0.8493524E+07)
number of electron 170.2442860 magnetization
augmentation part -53.1005228 magnetization
Broyden mixing:
rms(total) = 0.98748E+04 rms(broyden)= 0.98748E+04
rms(prec ) = 0.98748E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2344
1.7024 1.3846 0.6571 0.6571 0.5166 0.5166 0.5523 0.5523 0.3525 0.2433
0.2433 0.2623 0.2623 0.2271 0.2041 0.2041 0.1686 0.1104 0.1104 0.0771
0.0771 0.1095 0.1095 0.0604 0.0604 0.0896 0.0896 0.0421 0.0421 0.0710
0.0710 0.0300 0.0479 0.0479 0.0511 0.0375 0.0142 0.0108 0.0108 0.0030
0.0005 0.0005 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 13448.33906318
-Hartree energ DENC = -19493.85276226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.05362517
PAW double counting = 1811864.03439881 -1811438.43431623
entropy T*S EENTRO = 0.00307539
eigenvalues EBANDS = -11753475.07223815
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11752027.29523032 eV
energy without entropy =-11752027.29830572 energy(sigma->0) =-11752027.29625545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
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| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
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| 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 = 12 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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