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 10:53:03
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 0.332 0.993 0.210- 13 2.17
2 0.755 0.501 0.189- 3 0.71 23 0.95 21 2.43
3 0.740 0.487 0.078- 2 0.71 23 1.59 21 1.86 30 1.89
4 0.567 0.242 0.229- 5 2.57
5 0.466 0.238 0.778- 4 2.57
6 0.019 0.281 0.712- 14 1.83 24 1.90 17 1.96 28 2.00 18 2.36
7 0.167 0.480 0.600- 8 1.68 16 2.63
8 0.305 0.517 0.431- 7 1.68 16 1.94 19 2.50
9 0.227 0.350 0.133- 24 1.66 14 1.68 18 1.72 20 2.02 17 2.54
10 0.329 0.581 0.856- 19 0.78 16 0.97
11 0.653 0.687 0.078- 15 2.35
12 0.296 0.154 0.342- 43 0.84 13 2.19
13 0.396 0.076 0.233- 43 1.39 1 2.17 12 2.19
14 0.184 0.299 0.940- 24 0.46 9 1.68 6 1.83 18 2.62
15 0.828 0.619 0.238- 39 1.38 11 2.35 23 2.64
16 0.322 0.571 0.683- 19 0.61 10 0.97 8 1.94 7 2.63
17 0.187 0.275 0.440- 26 1.32 18 1.74 27 1.84 6 1.96 28 2.15 24 2.43 9 2.54
18 0.089 0.335 0.374- 28 1.02 9 1.72 17 1.74 27 2.11 24 2.29 6 2.36 14 2.62
19 0.310 0.593 0.726- 16 0.61 10 0.78 8 2.50
20 0.478 0.374 0.143- 9 2.02 21 2.16
21 0.571 0.443 0.947- 30 1.19 3 1.86 20 2.16 2 2.43
22 0.787 0.029 0.151-
23 0.841 0.515 0.299- 2 0.95 3 1.59 15 2.64
24 0.148 0.295 0.005- 14 0.46 9 1.66 27 1.80 6 1.90 18 2.29 17 2.43
25 0.677 0.794 0.581- 32 0.90
26 0.356 0.283 0.467- 17 1.32
27 0.007 0.263 0.224- 24 1.80 17 1.84 18 2.11
28 0.964 0.326 0.420- 18 1.02 6 2.00 17 2.15
29 0.296 0.726 0.439-
30 0.635 0.466 0.779- 21 1.19 3 1.89
31 0.742 0.978 0.552-
32 0.619 0.769 0.667- 25 0.90
33 0.206 0.807 0.458-
34 0.635 0.621 0.751-
35 0.456 0.383 0.633-
36 0.450 0.791 0.198-
37 0.808 0.179 0.502-
38 0.768 0.298 0.796-
39 0.730 0.586 0.088- 15 1.38
40 0.385 0.910 0.496-
41 0.341 0.987 0.551-
42 0.629 0.549 0.815-
43 0.351 0.129 0.276- 12 0.84 13 1.39
44 0.757 0.333 0.619-
-----------------------------------------------------------------------------
| |
| 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)
0.332149610 0.993033330 0.209804750
0.755222590 0.501129130 0.189363610
0.740478330 0.487234900 0.078081280
0.567340060 0.241987720 0.228957260
0.465958340 0.237781000 0.778120670
0.018905230 0.280802720 0.711977470
0.166783150 0.479663870 0.600171060
0.304505650 0.516576150 0.431391750
0.227021790 0.349772630 0.132508210
0.329433960 0.581048410 0.855582920
0.652662300 0.686583260 0.078254200
0.296275490 0.153941310 0.342048000
0.395608700 0.076366380 0.232799850
0.184004490 0.299341950 0.940308320
0.827779800 0.618554670 0.237678800
0.321875640 0.570744200 0.683304020
0.187014540 0.274853060 0.440022510
0.089350810 0.335380110 0.374096410
0.309554890 0.592628110 0.725547200
0.478071970 0.373780490 0.142555460
0.571346920 0.442713240 0.947269900
0.787493660 0.028829620 0.151120250
0.840544450 0.515186980 0.298941640
0.147756770 0.295006650 0.005047580
0.677178250 0.793704390 0.581462380
0.355913510 0.283451300 0.466849660
0.006582150 0.262632290 0.224301220
0.964388880 0.326018480 0.419660240
0.296263440 0.726311940 0.439141140
0.634919650 0.465886170 0.779418630
0.741598440 0.978065630 0.552101980
0.618595190 0.768714730 0.667408470
0.205648790 0.806982980 0.457556320
0.635218960 0.621455960 0.750876280
0.455792480 0.383446430 0.633084890
0.449903630 0.790658420 0.197529650
0.807664050 0.178773590 0.501609770
0.767520740 0.298104130 0.796317980
0.729935020 0.585708640 0.087544030
0.385347140 0.909961090 0.495790840
0.340503530 0.986685820 0.550800790
0.628892790 0.548530960 0.815355370
0.350527320 0.128913710 0.276228450
0.756578890 0.333374750 0.618995640
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)
0.33214961 0.99303333 0.20980475
0.75522259 0.50112913 0.18936361
0.74047833 0.48723490 0.07808128
0.56734006 0.24198772 0.22895726
0.46595834 0.23778100 0.77812067
0.01890523 0.28080272 0.71197747
0.16678315 0.47966387 0.60017106
0.30450565 0.51657615 0.43139175
0.22702179 0.34977263 0.13250821
0.32943396 0.58104841 0.85558292
0.65266230 0.68658326 0.07825420
0.29627549 0.15394131 0.34204800
0.39560870 0.07636638 0.23279985
0.18400449 0.29934195 0.94030832
0.82777980 0.61855467 0.23767880
0.32187564 0.57074420 0.68330402
0.18701454 0.27485306 0.44002251
0.08935081 0.33538011 0.37409641
0.30955489 0.59262811 0.72554720
0.47807197 0.37378049 0.14255546
0.57134692 0.44271324 0.94726990
0.78749366 0.02882962 0.15112025
0.84054445 0.51518698 0.29894164
0.14775677 0.29500665 0.00504758
0.67717825 0.79370439 0.58146238
0.35591351 0.28345130 0.46684966
0.00658215 0.26263229 0.22430122
0.96438888 0.32601848 0.41966024
0.29626344 0.72631194 0.43914114
0.63491965 0.46588617 0.77941863
0.74159844 0.97806563 0.55210198
0.61859519 0.76871473 0.66740847
0.20564879 0.80698298 0.45755632
0.63521896 0.62145596 0.75087628
0.45579248 0.38344643 0.63308489
0.44990363 0.79065842 0.19752965
0.80766405 0.17877359 0.50160977
0.76752074 0.29810413 0.79631798
0.72993502 0.58570864 0.08754403
0.38534714 0.90996109 0.49579084
0.34050353 0.98668582 0.55080079
0.62889279 0.54853096 0.81535537
0.35052732 0.12891371 0.27622845
0.75657889 0.33337475 0.61899564
position of ions in cartesian coordinates (Angst):
2.54529568 25.14976072 1.13685431
5.78734623 12.69169657 1.02609134
5.67435949 12.33980852 0.42309357
4.34758361 6.12862939 1.24063468
3.57068536 6.02208916 4.21634801
0.14487267 7.11166585 3.85794248
1.27807596 12.14806310 3.25210491
2.33345725 13.08291089 2.33755228
1.73969068 8.85841158 0.71801296
2.52448538 14.71574824 4.63608728
5.00141647 17.38854496 0.42403056
2.27038871 3.89874841 1.85343155
3.03158903 1.93407021 1.26145625
1.41004481 7.58119409 5.09518287
6.34335939 15.66563928 1.28789348
2.46656522 14.45478176 3.70257166
1.43311112 6.96098357 2.38431917
0.68470419 8.49390374 2.02709003
2.37215008 15.00901804 3.93147182
3.66351331 9.46643945 0.77245529
4.37828858 11.21224406 5.13290510
6.03464267 0.73014472 0.81886472
6.44117617 13.04772849 1.61985414
1.13227490 7.47139742 0.02735097
5.18928465 20.10151612 3.15072950
2.72740082 7.17874431 2.52968557
0.05043967 6.65147790 1.21540532
7.39020843 8.25680923 2.27398357
2.27029637 18.39472145 2.37954336
4.86545277 11.79912632 4.22338117
5.68294301 24.77068576 2.99163635
4.74035680 19.46862299 3.61643956
1.57590724 20.43781235 2.47932840
4.86774641 15.73911793 4.06872074
3.49278335 9.71124098 3.43045278
3.44765651 20.02437328 1.07034009
6.18921038 4.52765570 2.71803775
5.88158818 7.54984482 4.31495250
5.59356505 14.83377416 0.47436871
2.95295367 23.04585656 2.68650712
2.60931260 24.98900241 2.98458568
4.81926834 13.89220480 4.41810907
2.68612591 3.26489440 1.49677977
5.79773969 8.44311559 3.35410834
--------------------------------------------------------------------------------------------------------
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 107433. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4317. 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 1445
Maximum index for augmentation-charges 1105 (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 : 872
total energy-change (2. order) : 0.2089150E+04 (-0.5969485E+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 = 5770.38218202
-Hartree energ DENC = -10897.64825810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61332224
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00323494
eigenvalues EBANDS = -278.52656207
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.14963781 eV
energy without entropy = 2089.14640287 energy(sigma->0) = 2089.14855949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1190540E+04 (-0.1133887E+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 = 5770.38218202
-Hartree energ DENC = -10897.64825810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61332224
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01223791
eigenvalues EBANDS = -1469.07512774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 898.61007511 eV
energy without entropy = 898.59783720 energy(sigma->0) = 898.60599581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.2660392E+03 (-0.2570693E+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 = 5770.38218202
-Hartree energ DENC = -10897.64825810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61332224
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00628361
eigenvalues EBANDS = -1735.09579429
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.57088704 eV
energy without entropy = 632.57717066 energy(sigma->0) = 632.57298158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1761952E+02 (-0.1714991E+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 = 5770.38218202
-Hartree energ DENC = -10897.64825810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61332224
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00031795
eigenvalues EBANDS = -1752.72191870
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.95136419 eV
energy without entropy = 614.95104624 energy(sigma->0) = 614.95125821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.8486808E+00 (-0.8246104E+00)
number of electron 167.9999886 magnetization
augmentation part 0.3250501 magnetization
Broyden mixing:
rms(total) = 0.26815E+03 rms(broyden)= 0.26815E+03
rms(prec ) = 0.26818E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10897.64825810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.61332224
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00303764
eigenvalues EBANDS = -1753.57331916
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.10268342 eV
energy without entropy = 614.09964578 energy(sigma->0) = 614.10167087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1564
total energy-change (2. order) :-0.1192989E+02 (-0.2505814E+03)
number of electron 167.9999920 magnetization
augmentation part 0.7914567 magnetization
Broyden mixing:
rms(total) = 0.70693E+02 rms(broyden)= 0.70693E+02
rms(prec ) = 0.71279E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8224
0.8224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11713.74820613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.83741079
PAW double counting = 6498099.23231376 -6497692.15014535
entropy T*S EENTRO = -0.01236698
eigenvalues EBANDS = -961.00232159
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 602.17279029 eV
energy without entropy = 602.18515727 energy(sigma->0) = 602.17691262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1628
total energy-change (2. order) :-0.6077175E+03 (-0.1180114E+04)
number of electron 167.9999996 magnetization
augmentation part -2.6229440 magnetization
Broyden mixing:
rms(total) = 0.12439E+03 rms(broyden)= 0.12439E+03
rms(prec ) = 0.12568E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7126
1.0889 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11136.82162961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.42023495
PAW double counting = 4567579.79583418 -4567171.83493307
entropy T*S EENTRO = 0.05956686
eigenvalues EBANDS = -2144.17989697
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.54471788 eV
energy without entropy = -5.60428474 energy(sigma->0) = -5.56457350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.8170392E+03 (-0.7634885E+03)
number of electron 167.9999935 magnetization
augmentation part 0.4311589 magnetization
Broyden mixing:
rms(total) = 0.26168E+02 rms(broyden)= 0.26167E+02
rms(prec ) = 0.26713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6616
1.2214 0.4690 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11016.44299630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.57400740
PAW double counting = 6199931.56046372 -6199521.63846445
entropy T*S EENTRO = -0.00513601
eigenvalues EBANDS = -1438.56950609
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 811.49447406 eV
energy without entropy = 811.49961007 energy(sigma->0) = 811.49618606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.5178644E+02 (-0.1682154E+03)
number of electron 167.9999918 magnetization
augmentation part 1.7369300 magnetization
Broyden mixing:
rms(total) = 0.24884E+02 rms(broyden)= 0.24884E+02
rms(prec ) = 0.25154E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5959
1.2739 0.4577 0.3261 0.3261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11259.11455744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.92765048
PAW double counting = 6723903.66956013 -6723494.58755253
entropy T*S EENTRO = -0.01567256
eigenvalues EBANDS = -1248.18749664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 759.70803722 eV
energy without entropy = 759.72370978 energy(sigma->0) = 759.71326141
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) :-0.3994282E+02 (-0.3377657E+02)
number of electron 167.9999892 magnetization
augmentation part 0.5399546 magnetization
Broyden mixing:
rms(total) = 0.32628E+02 rms(broyden)= 0.32627E+02
rms(prec ) = 0.33141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5187
1.3254 0.5120 0.3078 0.3078 0.1403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11151.54989593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.89908847
PAW double counting = 6812663.09756218 -6812255.14943722
entropy T*S EENTRO = 0.00541283
eigenvalues EBANDS = -1397.55361728
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.76521884 eV
energy without entropy = 719.75980601 energy(sigma->0) = 719.76341456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1981071E+02 (-0.8208246E+01)
number of electron 167.9999897 magnetization
augmentation part 1.4899279 magnetization
Broyden mixing:
rms(total) = 0.39589E+02 rms(broyden)= 0.39589E+02
rms(prec ) = 0.39849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
1.3576 0.5287 0.2694 0.2694 0.2007 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11201.13069598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.25482870
PAW double counting = 6896961.68746213 -6896554.39999968
entropy T*S EENTRO = -0.03826216
eigenvalues EBANDS = -1327.81351008
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 739.57592873 eV
energy without entropy = 739.61419088 energy(sigma->0) = 739.58868278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3837752E+01 (-0.8275166E+00)
number of electron 167.9999885 magnetization
augmentation part 1.3470699 magnetization
Broyden mixing:
rms(total) = 0.39418E+02 rms(broyden)= 0.39418E+02
rms(prec ) = 0.39721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4264
1.3553 0.5381 0.3092 0.3092 0.1943 0.1943 0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11203.89811822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.34591177
PAW double counting = 6909232.94955814 -6908825.71231328
entropy T*S EENTRO = -0.00843454
eigenvalues EBANDS = -1328.95453280
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.73817685 eV
energy without entropy = 735.74661140 energy(sigma->0) = 735.74098837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2101040E+01 (-0.2191500E+00)
number of electron 167.9999886 magnetization
augmentation part 1.3404488 magnetization
Broyden mixing:
rms(total) = 0.40205E+02 rms(broyden)= 0.40205E+02
rms(prec ) = 0.40539E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4153
1.3695 0.5499 0.2127 0.3044 0.3044 0.2369 0.2369 0.1077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11214.91405505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.50708630
PAW double counting = 6892209.54368654 -6891802.33397716
entropy T*S EENTRO = 0.00626004
eigenvalues EBANDS = -1320.18796946
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 733.63713700 eV
energy without entropy = 733.63087696 energy(sigma->0) = 733.63505032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.2642912E+01 (-0.6782870E+00)
number of electron 167.9999888 magnetization
augmentation part 0.9356808 magnetization
Broyden mixing:
rms(total) = 0.39712E+02 rms(broyden)= 0.39711E+02
rms(prec ) = 0.40020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4650
1.4832 0.4666 0.5469 0.3945 0.3945 0.3054 0.3054 0.1443 0.1443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11196.46454362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.70509531
PAW double counting = 6882078.38969189 -6881671.22749901
entropy T*S EENTRO = -0.07293117
eigenvalues EBANDS = -1336.06586999
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 736.28004919 eV
energy without entropy = 736.35298036 energy(sigma->0) = 736.30435958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2114996E+02 (-0.6609587E+01)
number of electron 167.9999905 magnetization
augmentation part 1.9699563 magnetization
Broyden mixing:
rms(total) = 0.42847E+02 rms(broyden)= 0.42847E+02
rms(prec ) = 0.43190E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4826
1.5012 0.6106 0.4800 0.4800 0.5088 0.3624 0.3624 0.2427 0.1616 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11170.27544184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.35505168
PAW double counting = 6962370.56196235 -6961963.28410115
entropy T*S EENTRO = 0.05030847
eigenvalues EBANDS = -1382.29379450
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 715.13009079 eV
energy without entropy = 715.07978232 energy(sigma->0) = 715.11332130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1465457E+02 (-0.2461020E+01)
number of electron 167.9999914 magnetization
augmentation part 1.6247437 magnetization
Broyden mixing:
rms(total) = 0.43808E+02 rms(broyden)= 0.43808E+02
rms(prec ) = 0.44321E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
1.5348 0.7615 0.5943 0.5943 0.5517 0.4237 0.4237 0.2417 0.2417 0.1580
0.1300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11196.15396808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.71040185
PAW double counting = 7003310.58005062 -7002903.45404615
entropy T*S EENTRO = -0.00151282
eigenvalues EBANDS = -1371.22151510
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 700.47551611 eV
energy without entropy = 700.47702893 energy(sigma->0) = 700.47602038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.3550387E+02 (-0.2495371E+02)
number of electron 167.9999902 magnetization
augmentation part 2.0761508 magnetization
Broyden mixing:
rms(total) = 0.38027E+02 rms(broyden)= 0.38026E+02
rms(prec ) = 0.38100E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
1.4571 0.8892 0.7726 0.7726 0.5034 0.4394 0.4394 0.2846 0.2846 0.2097
0.1573 0.1289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11132.43077474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.32510988
PAW double counting = 7115925.23999413 -7115518.84744087
entropy T*S EENTRO = 0.00056012
eigenvalues EBANDS = -1398.32416813
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 735.97938617 eV
energy without entropy = 735.97882605 energy(sigma->0) = 735.97919947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1774364E+02 (-0.2263373E+01)
number of electron 167.9999901 magnetization
augmentation part 2.2234261 magnetization
Broyden mixing:
rms(total) = 0.37929E+02 rms(broyden)= 0.37929E+02
rms(prec ) = 0.38038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4902
1.4632 0.8709 0.7541 0.7541 0.5049 0.4442 0.4442 0.2877 0.2877 0.2157
0.1573 0.1290 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11129.31468645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.46327782
PAW double counting = 7070007.38397925 -7069601.28480932
entropy T*S EENTRO = -0.00275841
eigenvalues EBANDS = -1419.02535999
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 718.23574868 eV
energy without entropy = 718.23850709 energy(sigma->0) = 718.23666815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5457973E+01 (-0.1325722E+01)
number of electron 167.9999900 magnetization
augmentation part 2.3208820 magnetization
Broyden mixing:
rms(total) = 0.36187E+02 rms(broyden)= 0.36187E+02
rms(prec ) = 0.36268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5704
1.0937 1.4318 1.0213 1.0213 0.4462 0.4462 0.5204 0.4468 0.4468 0.3238
0.2508 0.2508 0.1568 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11114.97645492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.09172633
PAW double counting = 7032128.25918748 -7031722.51127542
entropy T*S EENTRO = 0.01222277
eigenvalues EBANDS = -1439.11373609
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 712.77777593 eV
energy without entropy = 712.76555316 energy(sigma->0) = 712.77370167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4383886E+02 (-0.1881145E+01)
number of electron 167.9999905 magnetization
augmentation part 2.5449296 magnetization
Broyden mixing:
rms(total) = 0.33706E+02 rms(broyden)= 0.33706E+02
rms(prec ) = 0.33805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
1.3192 1.5701 1.1746 1.1746 0.9600 0.9600 0.4743 0.4743 0.4529 0.4529
0.3680 0.2459 0.2459 0.1293 0.1569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11131.53094827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.85266691
PAW double counting = 6805264.88823974 -6804861.68861779
entropy T*S EENTRO = -0.04057736
eigenvalues EBANDS = -1470.55795671
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 668.93891230 eV
energy without entropy = 668.97948967 energy(sigma->0) = 668.95243809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.9757271E+03 (-0.2474804E+03)
number of electron 167.9999914 magnetization
augmentation part 2.6077800 magnetization
Broyden mixing:
rms(total) = 0.49017E+02 rms(broyden)= 0.49016E+02
rms(prec ) = 0.49761E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6469
1.3453 1.3881 1.2793 1.2793 0.9428 0.9428 0.4714 0.4714 0.4406 0.4406
0.3621 0.2460 0.2460 0.1569 0.1293 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11531.80622682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.88049483
PAW double counting = 5734750.08485872 -5734373.32058563
entropy T*S EENTRO = 0.01612363
eigenvalues EBANDS = -2087.65898639
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306.78821588 eV
energy without entropy = -306.80433950 energy(sigma->0) = -306.79359042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.5298927E+03 (-0.1004094E+03)
number of electron 167.9999924 magnetization
augmentation part 3.4526129 magnetization
Broyden mixing:
rms(total) = 0.52487E+02 rms(broyden)= 0.52487E+02
rms(prec ) = 0.53199E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6094
1.3475 1.3534 1.3534 1.2424 0.9402 0.9402 0.4714 0.4714 0.4400 0.4400
0.3636 0.2460 0.2460 0.1293 0.1568 0.1920 0.0256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11624.81482186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.18831344
PAW double counting = 5504152.54449729 -5503769.95791370
entropy T*S EENTRO = -0.06169804
eigenvalues EBANDS = -2545.59540921
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -836.68092630 eV
energy without entropy = -836.61922826 energy(sigma->0) = -836.66036028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1165744E+03 (-0.2222096E+02)
number of electron 167.9999925 magnetization
augmentation part 3.9585449 magnetization
Broyden mixing:
rms(total) = 0.52971E+02 rms(broyden)= 0.52971E+02
rms(prec ) = 0.53734E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6111
1.3569 1.6608 1.6608 0.9129 0.9129 0.9325 0.4676 0.4676 0.4252 0.4252
0.3453 0.2576 0.2576 0.2454 0.2454 0.1569 0.1293 0.1394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11634.96316425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.35048599
PAW double counting = 5454720.56742607 -5454336.67147981
entropy T*S EENTRO = -0.04819727
eigenvalues EBANDS = -2654.50653408
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -953.25535756 eV
energy without entropy = -953.20716029 energy(sigma->0) = -953.23929180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.3659426E+03 (-0.1351573E+02)
number of electron 167.9999927 magnetization
augmentation part 4.0847721 magnetization
Broyden mixing:
rms(total) = 0.54506E+02 rms(broyden)= 0.54506E+02
rms(prec ) = 0.55277E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
2.0124 1.3578 1.2024 0.9817 0.9817 0.8626 0.4699 0.4699 0.4614 0.4614
0.4081 0.4081 0.2753 0.2753 0.2458 0.2458 0.1293 0.1569 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11668.85035547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 157.84824883
PAW double counting = 5346422.62480250 -5346033.27968783
entropy T*S EENTRO = 0.00035783
eigenvalues EBANDS = -2995.55746501
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1319.19799337 eV
energy without entropy = -1319.19835120 energy(sigma->0) = -1319.19811265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1303783E+04 (-0.5811480E+03)
number of electron 167.9999935 magnetization
augmentation part 4.3175496 magnetization
Broyden mixing:
rms(total) = 0.60682E+02 rms(broyden)= 0.60680E+02
rms(prec ) = 0.61299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5905
1.9917 1.3523 1.2211 0.9776 0.9776 0.8519 0.4706 0.4706 0.3402 0.3402
0.4670 0.4670 0.4014 0.4014 0.1293 0.1569 0.2435 0.2435 0.2408 0.0645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11659.44137351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 161.72942833
PAW double counting = 5441776.80446444 -5441390.71502771
entropy T*S EENTRO = -0.01286428
eigenvalues EBANDS = -4309.36196585
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2622.98123279 eV
energy without entropy = -2622.96836851 energy(sigma->0) = -2622.97694470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.1251829E+04 (-0.4961332E+02)
number of electron 167.9999966 magnetization
augmentation part 2.9669947 magnetization
Broyden mixing:
rms(total) = 0.55432E+02 rms(broyden)= 0.55432E+02
rms(prec ) = 0.56107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5815
1.3511 1.6065 1.6065 0.9607 0.9607 0.8883 0.4714 0.4714 0.3134 0.3425
0.3425 0.4799 0.4799 0.4038 0.4038 0.2430 0.2430 0.2565 0.1569 0.1293
0.0999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11588.80201850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.19117879
PAW double counting = 5585751.26223758 -5585377.56204831
entropy T*S EENTRO = 0.01876516
eigenvalues EBANDS = -3107.27599337
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1371.15177285 eV
energy without entropy = -1371.17053801 energy(sigma->0) = -1371.15802791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.2814559E+03 (-0.1549997E+02)
number of electron 167.9999984 magnetization
augmentation part 2.7502797 magnetization
Broyden mixing:
rms(total) = 0.53840E+02 rms(broyden)= 0.53839E+02
rms(prec ) = 0.54478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.3574 1.5999 1.5999 0.9367 0.9367 0.9181 0.4985 0.4235 0.4235 0.4716
0.4716 0.4826 0.4826 0.4067 0.4067 0.1293 0.1569 0.2474 0.2474 0.2339
0.2339 0.1116
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11561.54313059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 151.22067104
PAW double counting = 5602469.39274793 -5602093.02575458
entropy T*S EENTRO = 0.01254379
eigenvalues EBANDS = -2853.76903362
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1089.69585025 eV
energy without entropy = -1089.70839403 energy(sigma->0) = -1089.70003151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1356
total energy-change (2. order) :-0.5149733E+03 (-0.1753060E+02)
number of electron 167.9999983 magnetization
augmentation part 2.7419605 magnetization
Broyden mixing:
rms(total) = 0.56432E+02 rms(broyden)= 0.56432E+02
rms(prec ) = 0.57120E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6084
1.3482 1.6319 1.6319 0.9388 0.9388 0.6820 0.6820 0.9090 0.4611 0.4611
0.4694 0.4694 0.5427 0.4752 0.4752 0.3656 0.3656 0.2446 0.2446 0.2624
0.1569 0.1293 0.1073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11601.74327973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 156.16058400
PAW double counting = 5566084.32318771 -5565703.29075627
entropy T*S EENTRO = 0.02685845
eigenvalues EBANDS = -3338.16184117
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1604.66914122 eV
energy without entropy = -1604.69599968 energy(sigma->0) = -1604.67809404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1346317E+04 (-0.1367371E+03)
number of electron 167.9999947 magnetization
augmentation part 2.9470197 magnetization
Broyden mixing:
rms(total) = 0.50300E+02 rms(broyden)= 0.50298E+02
rms(prec ) = 0.50884E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6025
1.3551 1.5372 1.5372 0.7778 0.7778 0.9555 0.9555 0.9895 0.4960 0.4960
0.4687 0.4687 0.5505 0.4779 0.4779 0.3560 0.3560 0.1293 0.1569 0.2444
0.2444 0.2808 0.2630 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11515.88513700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.99566401
PAW double counting = 5473718.50825016 -5473343.91801721
entropy T*S EENTRO = -0.02765953
eigenvalues EBANDS = -2058.04106017
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -258.35185395 eV
energy without entropy = -258.32419442 energy(sigma->0) = -258.34263411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.5289307E+02 (-0.1346224E+02)
number of electron 167.9999967 magnetization
augmentation part 2.5541220 magnetization
Broyden mixing:
rms(total) = 0.51824E+02 rms(broyden)= 0.51824E+02
rms(prec ) = 0.52430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5821
1.3566 1.5463 1.5463 0.7939 0.7939 0.9575 0.9575 0.9785 0.5017 0.5017
0.4686 0.4686 0.5449 0.4781 0.4781 0.3563 0.3563 0.1293 0.1569 0.2448
0.2448 0.2568 0.2568 0.1072 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11517.37518613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.65998478
PAW double counting = 5409882.52321554 -5409511.07505793
entropy T*S EENTRO = 0.00532181
eigenvalues EBANDS = -2002.21316828
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -205.45878441 eV
energy without entropy = -205.46410622 energy(sigma->0) = -205.46055835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1737824E+03 (-0.9554942E+01)
number of electron 167.9999962 magnetization
augmentation part 2.5936689 magnetization
Broyden mixing:
rms(total) = 0.51586E+02 rms(broyden)= 0.51586E+02
rms(prec ) = 0.52134E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5926
1.3664 1.4742 1.4742 0.8381 0.8381 1.1254 0.9715 0.9715 0.5038 0.5038
0.4689 0.4689 0.5163 0.4788 0.4788 0.3566 0.3566 0.3632 0.3632 0.3479
0.2445 0.2445 0.2597 0.1569 0.1293 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11495.45511866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 143.43916603
PAW double counting = 5351165.00085544 -5350793.07885797
entropy T*S EENTRO = -0.03676738
eigenvalues EBANDS = -1849.56171836
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -31.67633513 eV
energy without entropy = -31.63956775 energy(sigma->0) = -31.66407934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) : 0.2396540E+03 (-0.7761593E+02)
number of electron 167.9999933 magnetization
augmentation part 2.6854177 magnetization
Broyden mixing:
rms(total) = 0.52684E+02 rms(broyden)= 0.52682E+02
rms(prec ) = 0.53171E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
1.3614 1.4630 1.4630 1.1660 0.8369 0.8369 0.9804 0.9804 0.5259 0.5259
0.4698 0.4698 0.4830 0.4830 0.4808 0.3503 0.3503 0.3706 0.3706 0.3655
0.2445 0.2445 0.2607 0.1569 0.1293 0.2378 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11512.39148655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 146.02723173
PAW double counting = 5317285.00110318 -5316910.69531218
entropy T*S EENTRO = -0.01066949
eigenvalues EBANDS = -1597.96933413
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.97763835 eV
energy without entropy = 207.98830784 energy(sigma->0) = 207.98119484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.1152341E+03 (-0.4573077E+02)
number of electron 167.9999946 magnetization
augmentation part 2.3039001 magnetization
Broyden mixing:
rms(total) = 0.53829E+02 rms(broyden)= 0.53828E+02
rms(prec ) = 0.54316E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5673
1.3611 1.4411 1.4411 1.1967 0.9798 0.9798 0.8297 0.8297 0.5198 0.5198
0.4702 0.4702 0.4835 0.4835 0.4653 0.3448 0.3448 0.3750 0.3750 0.3727
0.2445 0.2445 0.2606 0.1569 0.1293 0.2288 0.2288 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11508.22931702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.94872754
PAW double counting = 5339846.98371019 -5339475.35096264
entropy T*S EENTRO = -0.01663117
eigenvalues EBANDS = -1713.60808679
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.74354591 eV
energy without entropy = 92.76017708 energy(sigma->0) = 92.74908963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.1285296E+02 (-0.4318729E+01)
number of electron 167.9999955 magnetization
augmentation part 2.4144256 magnetization
Broyden mixing:
rms(total) = 0.53502E+02 rms(broyden)= 0.53502E+02
rms(prec ) = 0.54029E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
1.8838 1.3652 1.1947 1.1947 0.8194 0.8194 0.9723 0.9723 0.5607 0.4765
0.4765 0.4906 0.4906 0.4656 0.4656 0.4620 0.4620 0.4694 0.4694 0.3928
0.3928 0.3746 0.3746 0.2445 0.2445 0.2608 0.1569 0.1293 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11512.91028998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 144.62689768
PAW double counting = 5340803.03642345 -5340431.79956562
entropy T*S EENTRO = -0.00841648
eigenvalues EBANDS = -1721.07057237
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.89058247 eV
energy without entropy = 79.89899896 energy(sigma->0) = 79.89338797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7190460E+02 (-0.5384263E+01)
number of electron 167.9999956 magnetization
augmentation part 2.6281576 magnetization
Broyden mixing:
rms(total) = 0.56300E+02 rms(broyden)= 0.56300E+02
rms(prec ) = 0.56860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
1.8799 1.3655 1.1990 1.1990 0.8187 0.8187 0.9668 0.9668 0.5992 0.4872
0.4872 0.4972 0.4972 0.4653 0.4653 0.4639 0.4639 0.4710 0.4710 0.3933
0.3933 0.3752 0.3752 0.2445 0.2445 0.2608 0.1569 0.1293 0.1072 0.0672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11571.53194192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.12947257
PAW double counting = 5323234.31193517 -5322858.98680323
entropy T*S EENTRO = 0.06166553
eigenvalues EBANDS = -1747.01445003
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7.98598388 eV
energy without entropy = 7.92431836 energy(sigma->0) = 7.96542871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.5093202E+02 (-0.1604701E+01)
number of electron 167.9999954 magnetization
augmentation part 2.6601936 magnetization
Broyden mixing:
rms(total) = 0.55476E+02 rms(broyden)= 0.55476E+02
rms(prec ) = 0.56034E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6076
2.1046 1.3807 1.1507 1.1507 0.8499 0.8282 0.8282 0.9365 0.9365 0.6230
0.6230 0.5743 0.5743 0.4817 0.4817 0.4443 0.4443 0.4647 0.4647 0.4099
0.4099 0.3915 0.3915 0.3952 0.3538 0.1293 0.1569 0.2445 0.2445 0.2607
0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11551.97064306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 150.67881596
PAW double counting = 5320423.44967601 -5320050.26737527
entropy T*S EENTRO = 0.04418747
eigenvalues EBANDS = -1711.03275845
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 58.91800844 eV
energy without entropy = 58.87382097 energy(sigma->0) = 58.90327928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.6677505E+01 (-0.1138407E+01)
number of electron 167.9999944 magnetization
augmentation part 2.5698556 magnetization
Broyden mixing:
rms(total) = 0.56374E+02 rms(broyden)= 0.56374E+02
rms(prec ) = 0.56926E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5989
2.0891 1.3844 0.9004 1.1372 1.1372 0.8306 0.8306 0.9510 0.9510 0.6674
0.6674 0.5803 0.5803 0.4713 0.4713 0.4418 0.4418 0.4668 0.4668 0.4412
0.4412 0.3909 0.3909 0.3695 0.3695 0.2445 0.2445 0.2607 0.1569 0.1293
0.1072 0.1513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11573.12261538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 153.90211584
PAW double counting = 5322018.62121496 -5321643.17710667
entropy T*S EENTRO = 0.03177898
eigenvalues EBANDS = -1702.03098960
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.24050392 eV
energy without entropy = 52.20872494 energy(sigma->0) = 52.22991093
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1735839E+02 (-0.6334787E+00)
number of electron 167.9999946 magnetization
augmentation part 2.5597818 magnetization
Broyden mixing:
rms(total) = 0.56411E+02 rms(broyden)= 0.56411E+02
rms(prec ) = 0.56965E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
2.1017 1.3825 1.1395 1.1395 0.8764 0.8259 0.8259 0.9466 0.9466 0.6541
0.6541 0.5881 0.5881 0.4705 0.4705 0.4527 0.4527 0.4722 0.4722 0.4418
0.4418 0.3916 0.3916 0.3691 0.3691 0.2445 0.2445 0.2608 0.1569 0.1293
0.1566 0.2068 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11576.24773940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.29780703
PAW double counting = 5327632.27076181 -5327255.16813428
entropy T*S EENTRO = 0.01055794
eigenvalues EBANDS = -1718.29724656
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 34.88211233 eV
energy without entropy = 34.87155439 energy(sigma->0) = 34.87859302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.5899016E+02 (-0.3910760E+01)
number of electron 167.9999954 magnetization
augmentation part 2.5672605 magnetization
Broyden mixing:
rms(total) = 0.56529E+02 rms(broyden)= 0.56529E+02
rms(prec ) = 0.57093E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6470
2.2723 1.2955 1.2639 1.2639 1.1083 1.1083 0.9502 0.9502 0.7550 0.7550
0.8560 0.8560 0.6009 0.6009 0.4847 0.4847 0.4633 0.4633 0.5288 0.5288
0.4722 0.4722 0.4944 0.3839 0.3839 0.3665 0.3665 0.1293 0.1569 0.3246
0.2445 0.2445 0.2605 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11578.51548779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 154.80918008
PAW double counting = 5343522.39609288 -5343139.88572888
entropy T*S EENTRO = 0.06784181
eigenvalues EBANDS = -1780.99604820
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24.10804431 eV
energy without entropy = -24.17588612 energy(sigma->0) = -24.13065825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.4620474E+03 (-0.2217782E+05)
number of electron 167.9999993 magnetization
augmentation part 3.3770135 magnetization
Broyden mixing:
rms(total) = 0.51929E+02 rms(broyden)= 0.51922E+02
rms(prec ) = 0.52336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
2.3016 1.3563 1.0239 1.0239 1.0955 1.0955 0.9855 0.9855 0.7534 0.7534
0.7411 0.7411 0.5918 0.5918 0.4674 0.4871 0.4871 0.4634 0.4634 0.5301
0.5301 0.5141 0.4714 0.4714 0.3872 0.3872 0.3673 0.3673 0.1293 0.1569
0.3223 0.2445 0.2445 0.2605 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11449.18726341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.23281248
PAW double counting = 5479875.76874143 -5479518.39392598
entropy T*S EENTRO = -0.03812320
eigenvalues EBANDS = -2328.55383701
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -486.15548990 eV
energy without entropy = -486.11736670 energy(sigma->0) = -486.14278217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.1210075E+07 (-0.1068130E+07)
number of electron 167.9959344 magnetization
augmentation part -3.8368403 magnetization
Broyden mixing:
rms(total) = 0.46819E+03 rms(broyden)= 0.46818E+03
rms(prec ) = 0.46837E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6089
2.4746 1.3624 0.9666 0.9666 0.9826 0.9826 1.0341 1.0341 0.7530 0.7530
0.5507 0.7396 0.7396 0.5914 0.5914 0.4873 0.4873 0.4635 0.4635 0.5296
0.5296 0.5228 0.4704 0.4704 0.3870 0.3870 0.3673 0.3673 0.3218 0.1293
0.1569 0.2445 0.2445 0.2605 0.0022 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11474.27472947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.23975410
PAW double counting = 5384889.38739687 -5384752.62444572
entropy T*S EENTRO = -0.00061538
eigenvalues EBANDS = -1212163.80666323
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1210561.06319704 eV
energy without entropy = -1210561.06258166 energy(sigma->0) = -1210561.06299191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3521213E+10 (-0.2533992E+10)
number of electron 168.0019439 magnetization
augmentation part -19.1463778 magnetization
Broyden mixing:
rms(total) = 0.28714E+04 rms(broyden)= 0.28714E+04
rms(prec ) = 0.28715E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5924
2.4849 1.3626 0.9637 0.9637 0.9806 0.9806 1.0315 1.0315 0.7532 0.7532
0.5507 0.7401 0.7401 0.5913 0.5913 0.4873 0.4873 0.4635 0.4635 0.5287
0.5287 0.5242 0.4702 0.4702 0.3868 0.3868 0.3673 0.3673 0.3217 0.2445
0.2445 0.2605 0.1569 0.1293 0.1072 0.0002 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11482.56576729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.33689005
PAW double counting = 5435699.89151288 -5434893.55996845
entropy T*S EENTRO = -0.02399503
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.3515409E+10 (-0.6362816E+07)
number of electron 167.9998871 magnetization
augmentation part -8.3808760 magnetization
Broyden mixing:
rms(total) = 0.14830E+04 rms(broyden)= 0.14830E+04
rms(prec ) = 0.14831E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
2.5177 1.3612 0.9693 0.9693 0.9657 0.9657 1.0204 1.0204 0.7545 0.7545
0.7550 0.7550 0.5918 0.5918 0.5119 0.4871 0.4871 0.4635 0.4635 0.5281
0.5281 0.5255 0.4700 0.4700 0.3869 0.3869 0.3673 0.3673 0.3218 0.2445
0.2445 0.2605 0.1569 0.1293 0.1072 0.0133 0.0096 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11431.28770846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 139.25728744
PAW double counting = 5707437.69287538 -5707043.33387357
entropy T*S EENTRO = -0.02763392
eigenvalues EBANDS = -7016387.37054786
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7014487.05349521 eV
energy without entropy = -7014487.02586129 energy(sigma->0) = -7014487.04428390
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1484
total energy-change (2. order) : 0.7012245E+07 (-0.4183890E+04)
number of electron 168.0000196 magnetization
augmentation part 4.5083059 magnetization
Broyden mixing:
rms(total) = 0.85066E+02 rms(broyden)= 0.85064E+02
rms(prec ) = 0.86711E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5774
2.5859 1.3182 1.1465 1.1465 0.7678 0.7678 0.9543 0.9543 0.8740 0.8740
0.7404 0.7404 0.5960 0.5960 0.6150 0.5519 0.5519 0.4870 0.4870 0.4637
0.4637 0.3846 0.3846 0.4742 0.4742 0.3886 0.3886 0.3660 0.3660 0.3197
0.2445 0.2445 0.2605 0.1569 0.1293 0.0009 0.0226 0.1072 0.1226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -12508.27313026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.49857424
PAW double counting = 6885235.65095432 -6884791.50408139
entropy T*S EENTRO = -0.02606089
eigenvalues EBANDS = -3214.37386664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2242.01150483 eV
energy without entropy = -2241.98544394 energy(sigma->0) = -2242.00281786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1348
total energy-change (2. order) : 0.2540052E+04 (-0.1500478E+04)
number of electron 168.0002713 magnetization
augmentation part 3.9092027 magnetization
Broyden mixing:
rms(total) = 0.53145E+02 rms(broyden)= 0.53135E+02
rms(prec ) = 0.53524E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.5349 1.4766 1.4766 1.1466 1.1153 1.1153 0.8919 0.8919 0.7557 0.7557
0.7668 0.7668 0.6516 0.6516 0.5778 0.5778 0.4923 0.4923 0.5808 0.4626
0.4626 0.4605 0.4605 0.4744 0.4744 0.3904 0.3904 0.3661 0.3661 0.3284
0.2445 0.2445 0.2606 0.1569 0.1293 0.2396 0.2396 0.0009 0.0224 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10805.23073349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.40967021
PAW double counting = 7488801.10444428 -7488397.26517985
entropy T*S EENTRO = -0.01426741
eigenvalues EBANDS = -2199.97923477
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.04080475 eV
energy without entropy = 298.05507217 energy(sigma->0) = 298.04556056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.1813416E+03 (-0.2821388E+03)
number of electron 168.0003315 magnetization
augmentation part 3.6324884 magnetization
Broyden mixing:
rms(total) = 0.26403E+02 rms(broyden)= 0.26402E+02
rms(prec ) = 0.26775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6035
2.4316 1.6190 1.6190 1.1174 1.0655 1.0655 0.9385 0.9385 0.7509 0.7509
0.8683 0.8683 0.6802 0.6802 0.5807 0.5807 0.4897 0.4897 0.4630 0.4630
0.5607 0.4826 0.4826 0.4566 0.4566 0.3118 0.3118 0.3677 0.3677 0.3635
0.3635 0.2445 0.2445 0.2955 0.2955 0.2608 0.1569 0.1293 0.0009 0.0224
0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10845.13231714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.28749872
PAW double counting = 7512591.78262006 -7512181.33403049
entropy T*S EENTRO = -0.00784607
eigenvalues EBANDS = -1953.22960262
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 479.38242824 eV
energy without entropy = 479.39027431 energy(sigma->0) = 479.38504360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1003998E+03 (-0.5933049E+02)
number of electron 167.9998887 magnetization
augmentation part 3.6883833 magnetization
Broyden mixing:
rms(total) = 0.35013E+02 rms(broyden)= 0.35013E+02
rms(prec ) = 0.35329E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.4502 1.6274 1.6274 1.1165 1.0566 1.0566 0.9386 0.9386 0.7508 0.7508
0.8702 0.8702 0.6823 0.6823 0.5808 0.5808 0.4897 0.4897 0.4630 0.4630
0.5550 0.4843 0.4843 0.4580 0.4580 0.3723 0.3723 0.3634 0.3634 0.3063
0.3063 0.3083 0.2445 0.2445 0.2617 0.2662 0.1569 0.1293 0.0009 0.0224
0.0394 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10974.88107041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.15520018
PAW double counting = 7103915.12342337 -7103512.98324883
entropy T*S EENTRO = -0.00635393
eigenvalues EBANDS = -1921.44141894
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.98263723 eV
energy without entropy = 378.98899116 energy(sigma->0) = 378.98475520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1227524E+02 (-0.7561927E+01)
number of electron 167.9999991 magnetization
augmentation part 3.3814305 magnetization
Broyden mixing:
rms(total) = 0.36527E+02 rms(broyden)= 0.36527E+02
rms(prec ) = 0.36846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
2.4742 1.6750 1.6750 1.1122 1.0665 1.0665 0.9452 0.9452 0.7505 0.7505
0.8701 0.8701 0.6677 0.6677 0.5820 0.5820 0.4903 0.4903 0.4629 0.4629
0.5427 0.3082 0.3082 0.4591 0.4591 0.4376 0.4376 0.3572 0.3572 0.3913
0.3913 0.3410 0.3410 0.3116 0.3116 0.2606 0.2445 0.2445 0.1569 0.1293
0.0009 0.0224 0.1072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10998.59113825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.05561654
PAW double counting = 7462095.22727151 -7461693.38279723
entropy T*S EENTRO = -0.00316700
eigenvalues EBANDS = -1911.61449458
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 366.70739678 eV
energy without entropy = 366.71056378 energy(sigma->0) = 366.70845245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.2302787E+02 (-0.5450262E+01)
number of electron 168.0001234 magnetization
augmentation part 2.8364798 magnetization
Broyden mixing:
rms(total) = 0.27814E+02 rms(broyden)= 0.27814E+02
rms(prec ) = 0.28177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
2.4182 1.6668 1.6668 1.1140 1.0630 1.0630 0.9340 0.9340 0.7508 0.7508
0.8796 0.8796 0.6649 0.6649 0.5821 0.5821 0.4905 0.4905 0.4629 0.4629
0.3532 0.3532 0.5292 0.4523 0.4523 0.4453 0.4453 0.3516 0.3516 0.3872
0.3872 0.3342 0.3342 0.3187 0.3187 0.2445 0.2445 0.2606 0.1569 0.1293
0.0009 0.0224 0.1072 0.1040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11025.64605751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.36720974
PAW double counting = 8297060.47869597 -8296654.67175520
entropy T*S EENTRO = 0.00170049
eigenvalues EBANDS = -1865.81063166
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 389.73526761 eV
energy without entropy = 389.73356712 energy(sigma->0) = 389.73470078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1162037E+02 (-0.9328937E+00)
number of electron 167.9999421 magnetization
augmentation part 2.9101471 magnetization
Broyden mixing:
rms(total) = 0.29335E+02 rms(broyden)= 0.29335E+02
rms(prec ) = 0.29689E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
1.8706 1.8706 0.9534 1.1934 1.1934 1.0033 1.0033 0.9509 0.9509 0.7697
0.7697 0.6534 0.6534 0.5583 0.5583 0.4451 0.4451 0.3685 0.3685 0.4743
0.4743 0.5109 0.5109 0.2025 0.2025 0.3856 0.3856 0.4418 0.3559 0.3468
0.3468 0.2446 0.2446 0.0008 0.0182 0.0861 0.1567 0.2056 0.1833 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11015.41963004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.82141105
PAW double counting = 8171647.91462338 -8171242.61226842
entropy T*S EENTRO = -0.01349945
eigenvalues EBANDS = -1886.59184708
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 378.11489523 eV
energy without entropy = 378.12839468 energy(sigma->0) = 378.11939504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1583497E+04 (-0.3730007E+03)
number of electron 168.0073249 magnetization
augmentation part 2.0107089 magnetization
Broyden mixing:
rms(total) = 0.47296E+02 rms(broyden)= 0.47294E+02
rms(prec ) = 0.48505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
1.9328 1.9328 0.9635 1.2109 1.2109 0.9282 0.9282 0.9289 0.9289 0.7700
0.7700 0.5576 0.5576 0.5244 0.5244 0.2564 0.2564 0.4382 0.4382 0.3646
0.3646 0.4090 0.4090 0.5415 0.5205 0.5205 0.4755 0.4755 0.0008 0.0173
0.0877 0.1356 0.1697 0.1697 0.2040 0.2040 0.3052 0.3052 0.2491 0.3529
0.3529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11645.43669967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.29693588
PAW double counting = 9131495.15975315 -9131085.41498572
entropy T*S EENTRO = -0.02699932
eigenvalues EBANDS = -2902.97629372
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1205.38218361 eV
energy without entropy = -1205.35518429 energy(sigma->0) = -1205.37318384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.7301490E+05 (-0.7038725E+05)
number of electron 167.9738715 magnetization
augmentation part -1.8700864 magnetization
Broyden mixing:
rms(total) = 0.18404E+03 rms(broyden)= 0.18401E+03
rms(prec ) = 0.18442E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5410
1.9307 1.9307 0.9684 1.2182 1.2182 0.9271 0.9271 0.9327 0.9327 0.7646
0.7646 0.5540 0.5540 0.5163 0.5163 0.4384 0.4384 0.3648 0.3648 0.2635
0.2635 0.5523 0.5216 0.5216 0.4147 0.4147 0.4702 0.4702 0.3537 0.3537
0.3095 0.3095 0.0087 0.0008 0.0176 0.0875 0.2449 0.1902 0.1902 0.1826
0.1826 0.1362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11689.17111507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.46901133
PAW double counting = 8908775.38080824 -8907064.91908097
entropy T*S EENTRO = 0.00049668
eigenvalues EBANDS = -77180.05458470
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74220.27835870 eV
energy without entropy = -74220.27885538 energy(sigma->0) = -74220.27852426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) : 0.5187143E+05 (-0.7487158E+05)
number of electron 168.0215529 magnetization
augmentation part -4.3699837 magnetization
Broyden mixing:
rms(total) = 0.41167E+03 rms(broyden)= 0.41167E+03
rms(prec ) = 0.41190E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5288
1.9039 1.9039 0.9507 1.2226 1.2226 0.9456 0.9456 0.9091 0.9091 0.7472
0.7472 0.5565 0.5565 0.5277 0.5277 0.4375 0.4375 0.3655 0.3655 0.2607
0.2607 0.5481 0.5275 0.5275 0.4157 0.4157 0.4715 0.4715 0.0521 0.3482
0.3482 0.3089 0.3089 0.0065 0.0008 0.0151 0.2021 0.2021 0.0919 0.2388
0.2104 0.1840 0.1379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11694.20651349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.53834973
PAW double counting = 8934122.36188665 -8933487.46816315
entropy T*S EENTRO = 0.00255222
eigenvalues EBANDS = -24233.08777143
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22348.84355369 eV
energy without entropy = -22348.84610590 energy(sigma->0) = -22348.84440443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2157196E+05 (-0.2517141E+04)
number of electron 168.0605651 magnetization
augmentation part -1.0116199 magnetization
Broyden mixing:
rms(total) = 0.76611E+02 rms(broyden)= 0.76610E+02
rms(prec ) = 0.77716E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5178
1.8955 1.8955 1.2799 1.2799 0.9563 0.8962 0.8962 0.9528 0.9528 0.7343
0.7343 0.5322 0.5322 0.6074 0.5140 0.5140 0.2790 0.2790 0.3640 0.3640
0.4286 0.4286 0.5156 0.5156 0.4314 0.4314 0.4597 0.4597 0.3518 0.3518
0.3009 0.3009 0.2577 0.1999 0.1999 0.1933 0.1933 0.1312 0.1030 0.0293
0.0161 0.0161 0.0066 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11688.91323657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.65917223
PAW double counting = 8944087.98237950 -8943296.16976806
entropy T*S EENTRO = 0.02848770
eigenvalues EBANDS = -2818.48660353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -776.88346294 eV
energy without entropy = -776.91195064 energy(sigma->0) = -776.89295884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) :-0.1833874E+04 (-0.1355895E+04)
number of electron 171.6341000 magnetization
augmentation part 2.4908720 magnetization
Broyden mixing:
rms(total) = 0.68242E+02 rms(broyden)= 0.68236E+02
rms(prec ) = 0.70149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4983
2.4509 1.5320 1.5320 1.1401 1.1401 0.6541 0.7039 0.7039 0.8187 0.8187
0.4043 0.4043 0.4881 0.4881 0.5237 0.5237 0.4038 0.4038 0.4608 0.4608
0.4712 0.4712 0.3758 0.3758 0.2935 0.2935 0.2594 0.2594 0.2037 0.2037
0.1420 0.1420 0.1162 0.1162 0.0539 0.0539 0.0306 0.0037 0.0037 0.0064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11602.43686254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.23048426
PAW double counting = 8522513.13661546 -8522102.79857459
entropy T*S EENTRO = -0.01269174
eigenvalues EBANDS = -4353.89218664
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2610.75711000 eV
energy without entropy = -2610.74441826 energy(sigma->0) = -2610.75287942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4302664E+06 (-0.3994244E+06)
number of electron 184.0660631 magnetization
augmentation part -1.1555799 magnetization
Broyden mixing:
rms(total) = 0.21450E+03 rms(broyden)= 0.21435E+03
rms(prec ) = 0.21517E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4870
2.4540 1.5312 1.5312 1.1397 1.1397 0.6512 0.7129 0.7129 0.8140 0.8140
0.4058 0.4058 0.4923 0.4923 0.5217 0.5217 0.3974 0.3974 0.4599 0.4599
0.4744 0.4744 0.3783 0.3783 0.2873 0.2873 0.2584 0.2584 0.2065 0.2065
0.1386 0.1386 0.1179 0.1179 0.0679 0.0679 0.0346 0.0060 0.0095 0.0052
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11352.88602365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.92083719
PAW double counting = 7985348.61741139 -7984933.58474437
entropy T*S EENTRO = 0.00842268
eigenvalues EBANDS = -434857.21838460
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -432877.12637557 eV
energy without entropy = -432877.13479825 energy(sigma->0) = -432877.12918313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1983342E+06 (-0.7256403E+06)
number of electron 179.8893609 magnetization
augmentation part -1.6677055 magnetization
Broyden mixing:
rms(total) = 0.12069E+03 rms(broyden)= 0.12054E+03
rms(prec ) = 0.12088E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4780
2.4448 1.5806 1.5806 1.1247 1.1247 0.6655 0.7065 0.7065 0.7174 0.7174
0.4111 0.4111 0.5530 0.5530 0.4807 0.4807 0.3916 0.3916 0.5102 0.4577
0.4577 0.4646 0.3720 0.3720 0.3052 0.3052 0.2639 0.2639 0.2103 0.2103
0.0937 0.0807 0.1547 0.1547 0.1191 0.1191 0.0816 0.0175 0.0068 0.0013
0.0070 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11374.72670506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 176.27826861
PAW double counting = 8006787.03837103 -8006158.87308343
entropy T*S EENTRO = 0.00390091
eigenvalues EBANDS = -633439.09072630
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -631211.35386846 eV
energy without entropy = -631211.35776937 energy(sigma->0) = -631211.35516876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) : 0.6292688E+06 (-0.1480771E+04)
number of electron 186.9638442 magnetization
augmentation part 0.3635264 magnetization
Broyden mixing:
rms(total) = 0.44592E+02 rms(broyden)= 0.44560E+02
rms(prec ) = 0.47195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4741
2.4456 1.5146 1.5146 1.1997 1.1997 0.6662 0.7317 0.7317 0.7126 0.7126
0.3761 0.3761 0.5288 0.5288 0.5581 0.5581 0.4070 0.4070 0.5086 0.4679
0.4679 0.4679 0.3656 0.3656 0.2303 0.2303 0.3069 0.3069 0.2732 0.2732
0.1313 0.1313 0.1374 0.1374 0.1145 0.1145 0.0899 0.0555 0.0188 0.0064
0.0064 0.0035 0.0077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11337.77611910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.84883591
PAW double counting = 7419329.63519337 -7418924.53700397
entropy T*S EENTRO = -0.00582263
eigenvalues EBANDS = -3940.75789470
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1942.57670534 eV
energy without entropy = -1942.57088271 energy(sigma->0) = -1942.57476447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) : 0.1335567E+03 (-0.3199300E+03)
number of electron 186.7639017 magnetization
augmentation part -1.2617218 magnetization
Broyden mixing:
rms(total) = 0.33696E+02 rms(broyden)= 0.33694E+02
rms(prec ) = 0.34735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4753
2.4531 1.5634 1.5634 1.1985 1.1985 0.6345 0.7354 0.7354 0.6889 0.6889
0.4002 0.4002 0.5625 0.5625 0.4779 0.4779 0.5363 0.5363 0.4724 0.4724
0.4815 0.4815 0.4006 0.4006 0.2647 0.2647 0.3151 0.3151 0.2461 0.2461
0.1439 0.1439 0.0983 0.0983 0.1533 0.1533 0.1355 0.1099 0.0631 0.0112
0.0096 0.0096 0.0028 0.0076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11222.61745294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.63213188
PAW double counting = 7044357.20399614 -7043902.79938384
entropy T*S EENTRO = -0.02421348
eigenvalues EBANDS = -3979.43118462
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1809.02000107 eV
energy without entropy = -1808.99578759 energy(sigma->0) = -1809.01192991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1460
total energy-change (2. order) :-0.1371688E+05 (-0.2954829E+04)
number of electron 180.0313460 magnetization
augmentation part -2.7903433 magnetization
Broyden mixing:
rms(total) = 0.59683E+02 rms(broyden)= 0.59373E+02
rms(prec ) = 0.61935E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4477
2.2960 1.4846 1.4846 1.5169 0.6696 0.6725 0.6725 0.7387 0.7387 0.6247
0.5238 0.5238 0.3462 0.3462 0.4477 0.4477 0.4689 0.3166 0.3166 0.4309
0.3840 0.3840 0.2562 0.2562 0.1806 0.1806 0.2356 0.2356 0.0892 0.0892
0.1952 0.1224 0.0874 0.0410 0.0410 0.0456 0.0069 0.0043 0.0062 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11382.20720807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.96707314
PAW double counting = 6836414.52111985 -6836017.76041616
entropy T*S EENTRO = -0.01082276
eigenvalues EBANDS = -17479.42791312
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15525.90206133 eV
energy without entropy = -15525.89123858 energy(sigma->0) = -15525.89845375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.2958358E+07 (-0.2824188E+07)
number of electron 181.8500546 magnetization
augmentation part -2.2617098 magnetization
Broyden mixing:
rms(total) = 0.41541E+02 rms(broyden)= 0.41251E+02
rms(prec ) = 0.42892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4416
2.2857 1.5178 1.5178 1.5341 0.6233 0.6742 0.6742 0.7406 0.7406 0.6429
0.5240 0.5240 0.3549 0.3549 0.4445 0.4445 0.2234 0.4625 0.4356 0.3877
0.3877 0.3021 0.3021 0.2638 0.2638 0.1873 0.1873 0.2423 0.2204 0.1888
0.1216 0.0604 0.0604 0.0345 0.0849 0.0565 0.0171 0.0064 0.0028 0.0028
0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11336.88396709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 136.75855567
PAW double counting = 6816116.86784960 -6815719.70027848
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2975879.40971608
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2973884.35145059 eV
energy without entropy = -2973884.35145059 energy(sigma->0) = -2973884.35145059
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1476
total energy-change (2. order) : 0.2962933E+07 (-0.7169554E+04)
number of electron 185.0602929 magnetization
augmentation part -2.6919265 magnetization
Broyden mixing:
rms(total) = 0.60600E+02 rms(broyden)= 0.60528E+02
rms(prec ) = 0.62447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4322
2.3001 1.5368 1.5368 1.4914 0.6268 0.6677 0.6677 0.7400 0.7400 0.6259
0.5282 0.5282 0.3641 0.3641 0.5032 0.4446 0.4446 0.4142 0.3908 0.3908
0.1663 0.3001 0.3001 0.2650 0.2650 0.2522 0.1853 0.1853 0.2007 0.2007
0.1271 0.0509 0.0921 0.0670 0.0670 0.0326 0.0326 0.0384 0.0069 0.0006
0.0034 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11282.99635747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.50532566
PAW double counting = 6730164.55816464 -6729747.21783952
entropy T*S EENTRO = -0.00105498
eigenvalues EBANDS = -13004.04267831
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10951.17833419 eV
energy without entropy = -10951.17727921 energy(sigma->0) = -10951.17798253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.2957197E+06 (-0.1900998E+06)
number of electron 181.0537881 magnetization
augmentation part -6.7978117 magnetization
Broyden mixing:
rms(total) = 0.59325E+02 rms(broyden)= 0.59275E+02
rms(prec ) = 0.59856E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4226
2.3062 1.5319 1.5319 1.4251 0.6254 0.6700 0.6700 0.7461 0.7461 0.6573
0.5251 0.5251 0.3666 0.3666 0.5090 0.4494 0.4494 0.3975 0.3975 0.3974
0.2944 0.2944 0.2676 0.2676 0.1837 0.2551 0.1833 0.1833 0.2036 0.2036
0.1266 0.0921 0.0428 0.0428 0.0584 0.0584 0.0323 0.0323 0.0388 0.0068
0.0009 0.0024 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11289.93944466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.64734351
PAW double counting = 6768752.90918809 -6746288.38356157
entropy T*S EENTRO = -0.01880632
eigenvalues EBANDS = -330776.07238449
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -306670.84155965 eV
energy without entropy = -306670.82275333 energy(sigma->0) = -306670.83529088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.3028591E+06 (-0.1379099E+04)
number of electron 188.7532689 magnetization
augmentation part -10.0538665 magnetization
Broyden mixing:
rms(total) = 0.56016E+02 rms(broyden)= 0.56011E+02
rms(prec ) = 0.57783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4122
2.3137 1.5296 1.5296 1.3244 0.6296 0.6635 0.6635 0.7444 0.7444 0.6837
0.5607 0.5607 0.3638 0.3638 0.4854 0.4322 0.4322 0.4023 0.4023 0.3993
0.2877 0.2877 0.2704 0.2704 0.1900 0.2567 0.1863 0.1863 0.2074 0.2074
0.1292 0.0941 0.0509 0.0509 0.0562 0.0562 0.0330 0.0330 0.0358 0.0068
0.0069 0.0026 0.0010 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11287.95125231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.27969629
PAW double counting = 6768385.73408853 -6767992.26096088
entropy T*S EENTRO = 0.01025884
eigenvalues EBANDS = -5832.61832646
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3811.79039020 eV
energy without entropy = -3811.80064904 energy(sigma->0) = -3811.79380981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.4400131E+04 (-0.2577730E+04)
number of electron 183.0408160 magnetization
augmentation part -8.4563492 magnetization
Broyden mixing:
rms(total) = 0.42882E+02 rms(broyden)= 0.42880E+02
rms(prec ) = 0.44890E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3725
2.3316 1.8044 1.2107 1.2107 0.5493 0.5541 0.5541 0.5421 0.5421 0.4054
0.4054 0.4593 0.4593 0.3665 0.3665 0.3867 0.3867 0.2803 0.2803 0.2472
0.1142 0.1682 0.1682 0.1206 0.1206 0.1800 0.1800 0.1730 0.0921 0.0686
0.0686 0.0185 0.0185 0.0243 0.0221 0.0068 0.0002 0.0024 0.0063 0.0063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11278.95110338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.00652135
PAW double counting = 6706422.11942486 -6705973.42663493
entropy T*S EENTRO = 0.02019910
eigenvalues EBANDS = -10314.70584830
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8211.92133552 eV
energy without entropy = -8211.94153462 energy(sigma->0) = -8211.92806855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) : 0.2496326E+04 (-0.3743782E+03)
number of electron 177.8785965 magnetization
augmentation part -8.1317197 magnetization
Broyden mixing:
rms(total) = 0.40066E+02 rms(broyden)= 0.40063E+02
rms(prec ) = 0.41333E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3723
2.3340 1.8647 1.2866 1.1627 0.5552 0.5663 0.5663 0.4822 0.4822 0.4167
0.4167 0.4824 0.4824 0.4071 0.4071 0.3845 0.3845 0.3042 0.3042 0.2562
0.2562 0.2061 0.2061 0.1246 0.1427 0.1427 0.1209 0.1209 0.0854 0.0854
0.0701 0.0701 0.0242 0.0157 0.0165 0.0091 0.0067 0.0053 0.0053 0.0018
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11149.48061083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.73687515
PAW double counting = 6243897.66043527 -6243511.13862733
entropy T*S EENTRO = -0.01360019
eigenvalues EBANDS = -7865.37622681
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5715.59564896 eV
energy without entropy = -5715.58204877 energy(sigma->0) = -5715.59111557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.5206747E+04 (-0.1455534E+04)
number of electron 171.1208625 magnetization
augmentation part -5.9133752 magnetization
Broyden mixing:
rms(total) = 0.37748E+02 rms(broyden)= 0.37744E+02
rms(prec ) = 0.39000E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3666
2.3298 1.9090 1.2008 1.2008 0.5448 0.5733 0.5733 0.4310 0.4310 0.4086
0.4086 0.5138 0.5138 0.4185 0.4185 0.3324 0.3324 0.3738 0.3559 0.2452
0.2452 0.2312 0.2312 0.1700 0.1363 0.1363 0.1074 0.1098 0.1098 0.0984
0.0737 0.0737 0.0570 0.0276 0.0242 0.0164 0.0075 0.0076 0.0076 0.0089
0.0029 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11191.87894483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.32057317
PAW double counting = 6053598.19691980 -6053216.23802166
entropy T*S EENTRO = 0.01944394
eigenvalues EBANDS = -13018.77881034
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10922.34273413 eV
energy without entropy = -10922.36217807 energy(sigma->0) = -10922.34921544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.4734073E+05 (-0.4776737E+03)
number of electron 167.3326708 magnetization
augmentation part -6.1747807 magnetization
Broyden mixing:
rms(total) = 0.35880E+02 rms(broyden)= 0.35874E+02
rms(prec ) = 0.37667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3674
2.3316 1.8943 1.3289 1.0711 0.5152 0.6003 0.6003 0.4576 0.4576 0.5188
0.5188 0.3708 0.3708 0.4124 0.4124 0.3419 0.3419 0.3761 0.3761 0.1841
0.2518 0.2518 0.2317 0.2317 0.1850 0.1850 0.1619 0.1619 0.1078 0.1078
0.1119 0.1119 0.0705 0.0396 0.0396 0.0187 0.0126 0.0094 0.0070 0.0070
0.0073 0.0028 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11190.03932268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 94.87846316
PAW double counting = 5971990.72817337 -5971613.57035390
entropy T*S EENTRO = -0.00260228
eigenvalues EBANDS = -60343.08758653
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58263.07712307 eV
energy without entropy = -58263.07452079 energy(sigma->0) = -58263.07625564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.5505455E+05 (-0.1122329E+04)
number of electron 185.7014380 magnetization
augmentation part -14.8431656 magnetization
Broyden mixing:
rms(total) = 0.74779E+02 rms(broyden)= 0.74770E+02
rms(prec ) = 0.75028E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3657
2.3214 1.9777 1.3678 0.9988 0.5765 0.5878 0.5878 0.4915 0.4915 0.3970
0.3970 0.5346 0.5346 0.3569 0.3569 0.3993 0.3993 0.3758 0.3758 0.2651
0.2651 0.2427 0.2427 0.2035 0.2035 0.1198 0.1198 0.1490 0.1490 0.0710
0.0710 0.0987 0.0661 0.0661 0.0727 0.0727 0.0232 0.0228 0.0069 0.0109
0.0083 0.0083 0.0021 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11145.01025625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.93572185
PAW double counting = 5736529.89525611 -5736156.11016918
entropy T*S EENTRO = -0.00970202
eigenvalues EBANDS = -5323.23960698
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3208.52265069 eV
energy without entropy = -3208.51294866 energy(sigma->0) = -3208.51941668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.1444610E+09 (-0.1444413E+09)
number of electron 182.4491389 magnetization
augmentation part -11.9435996 magnetization
Broyden mixing:
rms(total) = 0.12191E+03 rms(broyden)= 0.12191E+03
rms(prec ) = 0.12199E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3398
2.2534 1.9855 0.9632 0.8448 0.8448 0.5766 0.5172 0.5172 0.3957 0.3957
0.4076 0.4076 0.4301 0.2361 0.3177 0.3177 0.1693 0.1693 0.2427 0.1051
0.1051 0.1927 0.1927 0.1424 0.1424 0.1525 0.1525 0.0896 0.0896 0.0867
0.0867 0.0174 0.0095 0.0095 0.0091 0.0023 0.0016 0.0016 0.0059 0.0047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11155.83238832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.84901426
PAW double counting = 5729314.08346323 -5728920.40834987
entropy T*S EENTRO = 0.00690811
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) : 0.1444602E+09 (-0.1154017E+04)
number of electron 175.1075088 magnetization
augmentation part -11.4104600 magnetization
Broyden mixing:
rms(total) = 0.73667E+02 rms(broyden)= 0.73665E+02
rms(prec ) = 0.73860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3403
2.2502 1.9580 0.9841 0.9841 0.7085 0.7085 0.5154 0.5154 0.3897 0.3897
0.4592 0.4121 0.3471 0.3471 0.3325 0.3325 0.2095 0.1489 0.1489 0.1281
0.0928 0.2041 0.1792 0.1792 0.1032 0.1032 0.1449 0.1449 0.1264 0.1264
0.1055 0.1055 0.0180 0.0102 0.0078 0.0084 0.0084 0.0006 0.0056 0.0056
0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11101.35114236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.85657509
PAW double counting = 6027271.27589853 -6026873.79598137
entropy T*S EENTRO = 0.00696842
eigenvalues EBANDS = -6242.09415774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4042.08573364 eV
energy without entropy = -4042.09270206 energy(sigma->0) = -4042.08805645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1284
total energy-change (2. order) :-0.1753595E+05 (-0.6439939E+04)
number of electron 169.1821364 magnetization
augmentation part -9.8874722 magnetization
Broyden mixing:
rms(total) = 0.43818E+02 rms(broyden)= 0.43817E+02
rms(prec ) = 0.44222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3487
2.2414 1.9796 1.0047 1.0047 0.7441 0.7441 0.5816 0.5816 0.5223 0.3998
0.3998 0.2408 0.3421 0.3421 0.3085 0.3085 0.3273 0.3003 0.3003 0.1591
0.1591 0.1960 0.1960 0.1791 0.1791 0.1391 0.1391 0.1016 0.0857 0.0976
0.0976 0.0890 0.0890 0.0162 0.0101 0.0079 0.0110 0.0081 0.0033 0.0033
0.0038 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11020.41493473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 86.10516535
PAW double counting = 6204745.24303568 -6204340.29914348
entropy T*S EENTRO = -0.02363650
eigenvalues EBANDS = -23846.66198728
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21578.03539518 eV
energy without entropy = -21578.01175868 energy(sigma->0) = -21578.02751635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1276
total energy-change (2. order) :-0.1356166E+05 (-0.1682133E+05)
number of electron 155.5778056 magnetization
augmentation part -11.0476220 magnetization
Broyden mixing:
rms(total) = 0.41372E+02 rms(broyden)= 0.41369E+02
rms(prec ) = 0.41755E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3501
2.2403 1.9989 1.0570 0.9446 0.7756 0.7756 0.6189 0.6189 0.5138 0.3556
0.3556 0.3569 0.3569 0.2169 0.3832 0.3832 0.3876 0.1563 0.1563 0.2738
0.2738 0.0960 0.0960 0.1600 0.1600 0.1855 0.1855 0.1801 0.1801 0.1770
0.0902 0.0902 0.0939 0.0939 0.0190 0.0133 0.0081 0.0042 0.0042 0.0017
0.0057 0.0057 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11012.53584990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.90257039
PAW double counting = 6237166.60001702 -6236754.92808514
entropy T*S EENTRO = -0.02273005
eigenvalues EBANDS = -37410.72949421
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -35139.69746610 eV
energy without entropy = -35139.67473605 energy(sigma->0) = -35139.68988941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1212
total energy-change (2. order) :-0.1192337E+06 (-0.3005192E+05)
number of electron 149.6956812 magnetization
augmentation part -11.9787080 magnetization
Broyden mixing:
rms(total) = 0.37637E+02 rms(broyden)= 0.37635E+02
rms(prec ) = 0.38106E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3434
2.2361 1.9589 1.0462 0.9692 0.7625 0.7625 0.6384 0.6384 0.5020 0.3655
0.3655 0.3944 0.3816 0.3816 0.3419 0.3419 0.2132 0.2700 0.2700 0.1571
0.1571 0.2184 0.2184 0.1940 0.1940 0.1507 0.1507 0.1068 0.1210 0.1210
0.0897 0.0897 0.0678 0.0678 0.0839 0.0168 0.0185 0.0078 0.0082 0.0082
0.0090 0.0090 0.0028 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10974.31662612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.08859612
PAW double counting = 6247365.65651856 -6246951.80554458
entropy T*S EENTRO = 0.00827997
eigenvalues EBANDS = -156657.04468919
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154373.39735945 eV
energy without entropy = -154373.40563943 energy(sigma->0) = -154373.40011944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.9509511E+05 (-0.2773022E+05)
number of electron 134.5540259 magnetization
augmentation part -11.7051174 magnetization
Broyden mixing:
rms(total) = 0.36803E+02 rms(broyden)= 0.36799E+02
rms(prec ) = 0.37185E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3313
2.0620 2.0620 1.6784 0.8506 0.6942 0.6942 0.3710 0.3710 0.3908 0.3908
0.3781 0.3781 0.3724 0.3724 0.2161 0.2161 0.1830 0.1830 0.1337 0.1567
0.1567 0.1391 0.0952 0.0952 0.0934 0.0934 0.0893 0.0650 0.0650 0.0393
0.0502 0.0372 0.0372 0.0144 0.0054 0.0092 0.0014 0.0014 0.0021 0.0067
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10982.90454329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.06833747
PAW double counting = 6241564.27765597 -6241150.54934387
entropy T*S EENTRO = -0.00378113
eigenvalues EBANDS = -61543.19381782
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59278.28938688 eV
energy without entropy = -59278.28560575 energy(sigma->0) = -59278.28812650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.3039807E+06 (-0.2707471E+06)
number of electron 127.7800644 magnetization
augmentation part -11.6610309 magnetization
Broyden mixing:
rms(total) = 0.52917E+02 rms(broyden)= 0.52916E+02
rms(prec ) = 0.53197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3312
2.0684 2.0684 1.6980 0.8522 0.6821 0.6821 0.3459 0.3459 0.3954 0.3954
0.3881 0.3881 0.3957 0.3957 0.2163 0.2163 0.2081 0.2081 0.1677 0.1677
0.1249 0.1124 0.1124 0.1437 0.1437 0.1224 0.1224 0.0788 0.0788 0.0585
0.0585 0.0337 0.0338 0.0338 0.0110 0.0050 0.0087 0.0012 0.0012 0.0030
0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10997.37013792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 9.62509704
PAW double counting = 6179140.49736464 -6178724.31502053
entropy T*S EENTRO = -0.00555829
eigenvalues EBANDS = -365485.48118287
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363259.03333215 eV
energy without entropy = -363259.02777386 energy(sigma->0) = -363259.03147939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1224376E+06 (-0.1609218E+06)
number of electron 124.4567424 magnetization
augmentation part -12.8595397 magnetization
Broyden mixing:
rms(total) = 0.89302E+02 rms(broyden)= 0.89301E+02
rms(prec ) = 0.89475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3266
2.0733 2.0733 1.6981 0.8665 0.6536 0.6536 0.4052 0.4052 0.4023 0.4023
0.3833 0.3833 0.3372 0.3372 0.2385 0.2385 0.1428 0.1428 0.2037 0.2037
0.1607 0.1607 0.1455 0.1455 0.1377 0.1377 0.0993 0.0993 0.0842 0.0560
0.0530 0.0530 0.0380 0.0253 0.0263 0.0263 0.0063 0.0087 0.0067 0.0015
0.0015 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10963.75308298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -2.14197390
PAW double counting = 6103646.77854660 -6103229.79059105
entropy T*S EENTRO = -0.01878058
eigenvalues EBANDS = -243070.56048940
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240821.47026552 eV
energy without entropy = -240821.45148495 energy(sigma->0) = -240821.46400533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.9524651E+05 (-0.3121392E+06)
number of electron 127.3725618 magnetization
augmentation part -14.1097523 magnetization
Broyden mixing:
rms(total) = 0.83263E+02 rms(broyden)= 0.83263E+02
rms(prec ) = 0.83473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3202
2.1290 2.0276 1.7116 0.8621 0.6552 0.6552 0.3918 0.3918 0.4057 0.4057
0.3960 0.3960 0.3206 0.3206 0.2374 0.2374 0.1420 0.1420 0.1878 0.1878
0.1466 0.1466 0.1272 0.1272 0.1459 0.1459 0.1251 0.1251 0.0575 0.0769
0.0769 0.0846 0.0582 0.0255 0.0266 0.0266 0.0177 0.0062 0.0085 0.0067
0.0014 0.0014 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10965.88965394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -6.17478164
PAW double counting = 6114559.99705012 -6114143.12826727
entropy T*S EENTRO = -0.02302063
eigenvalues EBANDS = -338310.78056462
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -336067.98313220 eV
energy without entropy = -336067.96011157 energy(sigma->0) = -336067.97545866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.6475437E+05 (-0.8882809E+05)
number of electron 129.1283094 magnetization
augmentation part -14.6739498 magnetization
Broyden mixing:
rms(total) = 0.10145E+03 rms(broyden)= 0.10145E+03
rms(prec ) = 0.10166E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3165
2.1266 2.0243 1.7105 0.8595 0.6543 0.6543 0.4415 0.4415 0.3930 0.3930
0.3922 0.3922 0.3187 0.3187 0.2447 0.2447 0.1316 0.1316 0.1907 0.1907
0.1545 0.1545 0.1351 0.1351 0.1478 0.1478 0.1207 0.1207 0.0731 0.0734
0.0734 0.0845 0.0685 0.0466 0.0466 0.0350 0.0151 0.0151 0.0093 0.0055
0.0067 0.0021 0.0013 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10975.16530741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -1.81329624
PAW double counting = 6094133.92244663 -6093716.76652909
entropy T*S EENTRO = 0.01161639
eigenvalues EBANDS = -273551.81368906
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -271313.60865299 eV
energy without entropy = -271313.62026938 energy(sigma->0) = -271313.61252512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.1085738E+06 (-0.1098857E+06)
number of electron 124.1961487 magnetization
augmentation part -14.6884791 magnetization
Broyden mixing:
rms(total) = 0.86555E+02 rms(broyden)= 0.86554E+02
rms(prec ) = 0.86737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2994
2.2590 1.9542 1.5378 0.6899 0.6899 0.4551 0.4551 0.3153 0.3153 0.3316
0.2986 0.2986 0.2349 0.2349 0.1197 0.1197 0.1431 0.1431 0.1780 0.1440
0.1440 0.1281 0.1164 0.1164 0.1061 0.1061 0.0657 0.0657 0.0674 0.0432
0.0255 0.0255 0.0111 0.0101 0.0101 0.0073 0.0033 0.0018 0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10954.82314434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -0.15220770
PAW double counting = 6046433.11882566 -6046014.11343851
entropy T*S EENTRO = 0.00995153
eigenvalues EBANDS = -165001.88248420
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162739.82639176 eV
energy without entropy = -162739.83634330 energy(sigma->0) = -162739.82970894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.2822054E+06 (-0.1246799E+06)
number of electron 123.5222996 magnetization
augmentation part -14.6240763 magnetization
Broyden mixing:
rms(total) = 0.10712E+03 rms(broyden)= 0.10712E+03
rms(prec ) = 0.10725E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2947
2.2586 1.9660 1.5397 0.6899 0.6899 0.4481 0.4481 0.3184 0.3184 0.3302
0.2967 0.2967 0.2389 0.2389 0.1439 0.1439 0.1423 0.1423 0.1683 0.1438
0.1400 0.1400 0.1219 0.1219 0.1081 0.1081 0.0586 0.0586 0.0473 0.0606
0.0455 0.0455 0.0125 0.0125 0.0112 0.0074 0.0056 0.0056 0.0060 0.0002
0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10885.38102312
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -9.81622384
PAW double counting = 6262964.40461418 -6262548.06131655
entropy T*S EENTRO = -0.02525436
eigenvalues EBANDS = -447264.31543314
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444945.17853105 eV
energy without entropy = -444945.15327669 energy(sigma->0) = -444945.17011293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.7111037E+06 (-0.1136350E+07)
number of electron 116.1125107 magnetization
augmentation part -14.0626174 magnetization
Broyden mixing:
rms(total) = 0.14314E+03 rms(broyden)= 0.14314E+03
rms(prec ) = 0.14323E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2906
2.2591 2.0136 1.5388 0.6855 0.6855 0.4417 0.4417 0.3131 0.3131 0.3267
0.3074 0.3074 0.2257 0.2257 0.1656 0.1656 0.2177 0.1449 0.1434 0.1434
0.1176 0.1176 0.1052 0.1052 0.1033 0.1033 0.0864 0.0864 0.0638 0.0638
0.0361 0.0361 0.0311 0.0245 0.0245 0.0078 0.0078 0.0053 0.0079 0.0017
0.0017 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10882.94667478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -11.02538196
PAW double counting = 6248898.16494103 -6248481.64352139
entropy T*S EENTRO = -0.01516229
eigenvalues EBANDS = -1158369.43701020
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1156048.88670380 eV
energy without entropy = -1156048.87154151 energy(sigma->0) = -1156048.88164970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.7249836E+05 (-0.7270615E+06)
number of electron 115.7248845 magnetization
augmentation part -12.6738382 magnetization
Broyden mixing:
rms(total) = 0.17612E+03 rms(broyden)= 0.17612E+03
rms(prec ) = 0.17619E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
2.2584 2.0141 1.5485 0.7211 0.6663 0.4267 0.4267 0.3383 0.3383 0.3109
0.3109 0.3151 0.1716 0.1716 0.2037 0.2037 0.2203 0.1292 0.1292 0.1469
0.1469 0.1283 0.1283 0.1378 0.1269 0.1269 0.0551 0.0551 0.0677 0.0677
0.0614 0.0614 0.0268 0.0189 0.0189 0.0131 0.0075 0.0075 0.0051 0.0077
0.0016 0.0016 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10880.17286095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.82527239
PAW double counting = 6232497.19364392 -6232080.76187993
entropy T*S EENTRO = 0.00956252
eigenvalues EBANDS = -1085863.98818673
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1083550.52888778 eV
energy without entropy = -1083550.53845030 energy(sigma->0) = -1083550.53207529
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.9292945E+06 (-0.1084117E+06)
number of electron 112.7026646 magnetization
augmentation part -13.1379291 magnetization
Broyden mixing:
rms(total) = 0.15836E+03 rms(broyden)= 0.15836E+03
rms(prec ) = 0.15844E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
2.2601 2.0073 1.5488 0.7220 0.6543 0.4453 0.4453 0.3458 0.3458 0.3087
0.3087 0.3142 0.2010 0.2010 0.2272 0.1572 0.1572 0.1434 0.1434 0.1478
0.1478 0.1456 0.1456 0.1227 0.1227 0.1130 0.0693 0.0695 0.0695 0.0683
0.0683 0.0469 0.0469 0.0324 0.0211 0.0211 0.0097 0.0065 0.0065 0.0071
0.0041 0.0041 0.0005 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10880.82924445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.31126085
PAW double counting = 6243945.79692942 -6243528.89145594
entropy T*S EENTRO = -0.01426867
eigenvalues EBANDS = -156568.79347699
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -154256.02667167 eV
energy without entropy = -154256.01240300 energy(sigma->0) = -154256.02191545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1309018E+07 (-0.1149628E+07)
number of electron 125.9478706 magnetization
augmentation part -13.6072144 magnetization
Broyden mixing:
rms(total) = 0.19857E+03 rms(broyden)= 0.19857E+03
rms(prec ) = 0.19863E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2655
2.1721 2.0448 1.2004 0.5150 0.4763 0.3378 0.3378 0.2399 0.3175 0.3175
0.2254 0.2254 0.2288 0.2288 0.1619 0.1619 0.1702 0.1702 0.1594 0.0942
0.1129 0.1038 0.1038 0.0769 0.0769 0.0520 0.0520 0.0414 0.0414 0.0554
0.0388 0.0208 0.0139 0.0139 0.0110 0.0060 0.0065 0.0021 0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10880.12771770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -24.66052166
PAW double counting = 6225996.40962596 -6225579.66730227
entropy T*S EENTRO = 0.00168918
eigenvalues EBANDS = -1465584.47964938
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1463274.50777008 eV
energy without entropy = -1463274.50945926 energy(sigma->0) = -1463274.50833314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.4288516E+06 (-0.9616137E+06)
number of electron 129.0046376 magnetization
augmentation part -14.3531025 magnetization
Broyden mixing:
rms(total) = 0.19118E+03 rms(broyden)= 0.19118E+03
rms(prec ) = 0.19126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
2.1830 2.0435 1.2669 0.5221 0.5221 0.3276 0.3276 0.2429 0.2987 0.2987
0.2132 0.2132 0.2409 0.2409 0.1770 0.1770 0.1846 0.1846 0.1632 0.0794
0.1152 0.1033 0.1033 0.0727 0.0727 0.0544 0.0544 0.0402 0.0402 0.0610
0.0569 0.0364 0.0364 0.0145 0.0127 0.0127 0.0061 0.0047 0.0047 0.0004
0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10830.84246695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -7.77972606
PAW double counting = 6162322.12374216 -6161905.54621525
entropy T*S EENTRO = 0.00386527
eigenvalues EBANDS = -1036798.91896832
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1034422.94366337 eV
energy without entropy = -1034422.94752864 energy(sigma->0) = -1034422.94495179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.7746845E+06 (-0.2205315E+06)
number of electron 114.7343345 magnetization
augmentation part -14.6160544 magnetization
Broyden mixing:
rms(total) = 0.17046E+03 rms(broyden)= 0.17046E+03
rms(prec ) = 0.17054E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2614
2.1836 2.0362 1.2737 0.5186 0.5186 0.2534 0.3319 0.3319 0.3119 0.3119
0.2094 0.2094 0.2350 0.2350 0.1037 0.1556 0.1556 0.1897 0.1897 0.1169
0.1169 0.1645 0.1258 0.1180 0.1180 0.0471 0.0561 0.0561 0.0594 0.0534
0.0534 0.0273 0.0273 0.0200 0.0200 0.0145 0.0086 0.0086 0.0055 0.0060
0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10827.37486001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -4.17295798
PAW double counting = 6160024.81733725 -6159608.41291192
entropy T*S EENTRO = 0.00594674
eigenvalues EBANDS = -262121.28053116
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259738.40187130 eV
energy without entropy = -259738.40781804 energy(sigma->0) = -259738.40385354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.5977915E+06 (-0.5295372E+06)
number of electron 115.6316616 magnetization
augmentation part -15.7034895 magnetization
Broyden mixing:
rms(total) = 0.23311E+03 rms(broyden)= 0.23311E+03
rms(prec ) = 0.23319E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2590
2.1920 2.0364 1.2730 0.5252 0.5252 0.2524 0.3299 0.3299 0.3177 0.3177
0.2419 0.2419 0.2295 0.2295 0.1958 0.1958 0.1536 0.1536 0.1061 0.1093
0.1093 0.1560 0.1271 0.1271 0.1220 0.0540 0.0693 0.0693 0.0668 0.0668
0.0566 0.0290 0.0290 0.0186 0.0182 0.0182 0.0132 0.0132 0.0058 0.0040
0.0032 0.0032 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10839.70987872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -22.57763751
PAW double counting = 6172777.27917677 -6172361.46869102
entropy T*S EENTRO = -0.00624658
eigenvalues EBANDS = -859881.48169610
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -857529.94886737 eV
energy without entropy = -857529.94262079 energy(sigma->0) = -857529.94678518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4503101E+06 (-0.1196785E+07)
number of electron 119.2450345 magnetization
augmentation part -13.1654394 magnetization
Broyden mixing:
rms(total) = 0.15818E+03 rms(broyden)= 0.15818E+03
rms(prec ) = 0.15829E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
2.1871 2.0403 1.2764 0.5238 0.5238 0.2537 0.3230 0.3230 0.3234 0.3234
0.2411 0.2411 0.2140 0.2187 0.2187 0.1838 0.1838 0.1581 0.1581 0.1061
0.1300 0.1052 0.1052 0.0904 0.0904 0.0879 0.0879 0.0649 0.0528 0.0515
0.0515 0.0344 0.0344 0.0191 0.0220 0.0220 0.0211 0.0211 0.0072 0.0060
0.0045 0.0045 0.0021 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10836.03887757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.80842910
PAW double counting = 6166707.72870240 -6166291.63029164
entropy T*S EENTRO = -0.01939962
eigenvalues EBANDS = -1310196.24836212
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1307840.00055187 eV
energy without entropy = -1307839.98115225 energy(sigma->0) = -1307839.99408533
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.9322183E+05 (-0.1169491E+07)
number of electron 119.8562651 magnetization
augmentation part -14.4186884 magnetization
Broyden mixing:
rms(total) = 0.16542E+03 rms(broyden)= 0.16542E+03
rms(prec ) = 0.16551E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2112
2.0411 1.3903 0.8637 0.6355 0.3433 0.3433 0.2742 0.2742 0.2220 0.2220
0.2184 0.1162 0.1254 0.1254 0.1105 0.1105 0.0885 0.1152 0.0827 0.0827
0.0905 0.0905 0.0624 0.0624 0.0536 0.0644 0.0644 0.0262 0.0262 0.0205
0.0205 0.0152 0.0152 0.0131 0.0131 0.0119 0.0057 0.0059 0.0016 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10834.82828990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -17.21346378
PAW double counting = 6174164.34164104 -6173748.30881469
entropy T*S EENTRO = 0.00193264
eigenvalues EBANDS = -1216980.17783933
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1214618.16872824 eV
energy without entropy = -1214618.17066087 energy(sigma->0) = -1214618.16937245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.4667589E+06 (-0.4659258E+06)
number of electron 117.5546923 magnetization
augmentation part -16.2767440 magnetization
Broyden mixing:
rms(total) = 0.12720E+03 rms(broyden)= 0.12720E+03
rms(prec ) = 0.12735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2138
2.0320 1.3772 0.9399 0.6355 0.3733 0.3733 0.2874 0.2874 0.2563 0.1992
0.1992 0.1065 0.1065 0.1168 0.1168 0.1197 0.1197 0.1279 0.1279 0.1132
0.1132 0.0737 0.0737 0.0633 0.0633 0.0608 0.0628 0.0628 0.0257 0.0257
0.0211 0.0211 0.0150 0.0150 0.0132 0.0132 0.0110 0.0057 0.0053 0.0017
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10728.58179618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.73306313
PAW double counting = 6170176.56222432 -6169758.67718557
entropy T*S EENTRO = 0.00454044
eigenvalues EBANDS = -750325.88066481
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -747859.28983915 eV
energy without entropy = -747859.29437959 energy(sigma->0) = -747859.29135263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.2905162E+07 (-0.3404654E+07)
number of electron 126.1092317 magnetization
augmentation part -13.7167483 magnetization
Broyden mixing:
rms(total) = 0.14481E+03 rms(broyden)= 0.14481E+03
rms(prec ) = 0.14490E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2137
2.0466 1.4051 0.9345 0.6356 0.3905 0.3905 0.2966 0.2966 0.2367 0.1875
0.1875 0.1887 0.1887 0.1158 0.1158 0.1016 0.1016 0.1163 0.1163 0.1108
0.1108 0.0967 0.0967 0.0800 0.0619 0.0556 0.0556 0.0619 0.0356 0.0298
0.0298 0.0155 0.0155 0.0149 0.0149 0.0081 0.0105 0.0066 0.0066 0.0064
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10676.81685221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -25.31707695
PAW double counting = 6167972.85414458 -6167554.06229465
entropy T*S EENTRO = -0.01870491
eigenvalues EBANDS = -3655535.51925665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3653020.86393501 eV
energy without entropy = -3653020.84523010 energy(sigma->0) = -3653020.85770004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.1965058E+07 (-0.9864672E+06)
number of electron 124.6062223 magnetization
augmentation part -13.8084848 magnetization
Broyden mixing:
rms(total) = 0.13348E+03 rms(broyden)= 0.13348E+03
rms(prec ) = 0.13356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2092
2.0187 1.4065 0.9246 0.6435 0.4157 0.4157 0.2763 0.2763 0.2391 0.2328
0.1713 0.1713 0.0997 0.0997 0.1138 0.1138 0.1175 0.1175 0.1379 0.1258
0.1258 0.0806 0.0982 0.0982 0.0561 0.0561 0.0610 0.0379 0.0379 0.0398
0.0398 0.0330 0.0330 0.0139 0.0139 0.0129 0.0129 0.0110 0.0072 0.0047
0.0023 0.0023 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10671.53256471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -13.97610463
PAW double counting = 6188070.26992134 -6187651.21043979
entropy T*S EENTRO = -0.01880632
eigenvalues EBANDS = -1690494.17472334
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1687962.62661167 eV
energy without entropy = -1687962.60780535 energy(sigma->0) = -1687962.62034290
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1021881E+07 (-0.5876761E+06)
number of electron 128.5366072 magnetization
augmentation part -15.5221090 magnetization
Broyden mixing:
rms(total) = 0.13074E+03 rms(broyden)= 0.13073E+03
rms(prec ) = 0.13085E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2103
2.0158 1.4008 0.9277 0.7003 0.4117 0.4117 0.3408 0.3023 0.3023 0.2576
0.1822 0.1822 0.1037 0.1037 0.1331 0.1331 0.1283 0.1283 0.1089 0.1089
0.0868 0.0868 0.0742 0.0592 0.0592 0.0692 0.0692 0.0461 0.0461 0.0437
0.0437 0.0298 0.0298 0.0252 0.0252 0.0138 0.0138 0.0124 0.0124 0.0089
0.0056 0.0064 0.0017 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10656.14352731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -16.94663372
PAW double counting = 6193861.09301004 -6193441.50219543
entropy T*S EENTRO = 0.02019375
eigenvalues EBANDS = -668626.05945226
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -666081.52249914 eV
energy without entropy = -666081.54269289 energy(sigma->0) = -666081.52923039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.2622994E+06 (-0.3823123E+06)
number of electron 126.8745968 magnetization
augmentation part -17.0587712 magnetization
Broyden mixing:
rms(total) = 0.14596E+03 rms(broyden)= 0.14596E+03
rms(prec ) = 0.14609E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1779
1.8582 0.6576 0.6576 0.4536 0.4536 0.3636 0.3636 0.2482 0.1872 0.1872
0.1060 0.1332 0.1332 0.1332 0.1332 0.1216 0.0955 0.0955 0.0998 0.0998
0.0604 0.0604 0.0436 0.0436 0.0479 0.0369 0.0363 0.0363 0.0373 0.0291
0.0291 0.0141 0.0141 0.0118 0.0118 0.0070 0.0060 0.0060 0.0014 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10585.84880402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -11.51584792
PAW double counting = 6192700.63916603 -6192277.59647930
entropy T*S EENTRO = 0.00850961
eigenvalues EBANDS = -406405.80512748
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403782.10247728 eV
energy without entropy = -403782.11098690 energy(sigma->0) = -403782.10531382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2329357E+06 (-0.2011294E+06)
number of electron 127.1398104 magnetization
augmentation part -13.5770320 magnetization
Broyden mixing:
rms(total) = 0.15675E+03 rms(broyden)= 0.15675E+03
rms(prec ) = 0.15684E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1752
1.8616 0.6612 0.6612 0.4578 0.4578 0.3618 0.3618 0.2462 0.1911 0.1911
0.1469 0.1469 0.1026 0.1227 0.1168 0.1168 0.1035 0.1035 0.0915 0.0915
0.0621 0.0621 0.0578 0.0502 0.0502 0.0405 0.0402 0.0402 0.0401 0.0282
0.0282 0.0192 0.0192 0.0133 0.0133 0.0069 0.0067 0.0067 0.0004 0.0019
0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10476.96218162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.74639589
PAW double counting = 6269546.48837413 -6269121.38058179
entropy T*S EENTRO = 0.00386530
eigenvalues EBANDS = -639449.20598203
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -636717.78679613 eV
energy without entropy = -636717.79066142 energy(sigma->0) = -636717.78808456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2808826E+06 (-0.8570053E+06)
number of electron 126.9027419 magnetization
augmentation part -13.7787675 magnetization
Broyden mixing:
rms(total) = 0.12287E+03 rms(broyden)= 0.12287E+03
rms(prec ) = 0.12297E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1753
1.8528 0.6555 0.6555 0.4859 0.4859 0.3619 0.3619 0.2865 0.1863 0.1863
0.1479 0.1479 0.1373 0.1373 0.1028 0.1247 0.1111 0.1111 0.0961 0.0961
0.0596 0.0596 0.0505 0.0505 0.0514 0.0444 0.0444 0.0403 0.0403 0.0331
0.0331 0.0254 0.0254 0.0193 0.0142 0.0108 0.0108 0.0057 0.0057 0.0054
0.0001 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10481.35355440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.80998108
PAW double counting = 6267389.78597123 -6266964.54687467
entropy T*S EENTRO = -0.01096883
eigenvalues EBANDS = -920327.50639574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -917600.42569770 eV
energy without entropy = -917600.41472887 energy(sigma->0) = -917600.42204143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.3020530E+06 (-0.9630744E+06)
number of electron 130.7989063 magnetization
augmentation part -13.4589237 magnetization
Broyden mixing:
rms(total) = 0.14490E+03 rms(broyden)= 0.14490E+03
rms(prec ) = 0.14500E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1765
1.8534 0.6691 0.6339 0.4934 0.4934 0.3534 0.3534 0.2279 0.2047 0.1788
0.1788 0.1653 0.1653 0.1417 0.1417 0.1286 0.1286 0.1237 0.0981 0.0981
0.0812 0.0649 0.0649 0.0589 0.0589 0.0473 0.0473 0.0481 0.0470 0.0439
0.0439 0.0316 0.0254 0.0254 0.0136 0.0136 0.0127 0.0127 0.0056 0.0044
0.0044 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10481.10838965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -16.16673432
PAW double counting = 6233851.10975761 -6233424.78195387
entropy T*S EENTRO = -0.02462269
eigenvalues EBANDS = -1222380.45833762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1219653.41417476 eV
energy without entropy = -1219653.38955207 energy(sigma->0) = -1219653.40596719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2150803E+07 (-0.3195471E+07)
number of electron 123.0305842 magnetization
augmentation part -13.7452838 magnetization
Broyden mixing:
rms(total) = 0.17161E+03 rms(broyden)= 0.17161E+03
rms(prec ) = 0.17169E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1776
1.8884 0.6875 0.5854 0.5854 0.5008 0.3467 0.3467 0.2505 0.2132 0.2132
0.1808 0.1808 0.1571 0.1571 0.1593 0.1185 0.1185 0.1217 0.1032 0.1032
0.0843 0.0843 0.0595 0.0595 0.0566 0.0566 0.0509 0.0509 0.0464 0.0470
0.0373 0.0321 0.0238 0.0238 0.0143 0.0143 0.0147 0.0142 0.0072 0.0072
0.0084 0.0001 0.0004 0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10481.16435574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -10.85186474
PAW double counting = 6234921.87478772 -6234495.53251822
entropy T*S EENTRO = 0.00394490
eigenvalues EBANDS = -3373188.46986047
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3370456.12376077 eV
energy without entropy = -3370456.12770567 energy(sigma->0) = -3370456.12507573
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.9721639E+06 (-0.3933411E+07)
number of electron 134.1266640 magnetization
augmentation part -11.2785548 magnetization
Broyden mixing:
rms(total) = 0.22640E+03 rms(broyden)= 0.22640E+03
rms(prec ) = 0.22646E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1535
1.4562 0.6916 0.4510 0.4510 0.4188 0.4188 0.2411 0.2411 0.1733 0.1733
0.1307 0.1307 0.0959 0.0959 0.1022 0.0840 0.0840 0.0528 0.0712 0.0652
0.0652 0.0497 0.0497 0.0381 0.0381 0.0450 0.0450 0.0298 0.0298 0.0263
0.0192 0.0192 0.0152 0.0152 0.0120 0.0061 0.0035 0.0035 0.0005 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10482.39871801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -21.67963899
PAW double counting = 6233427.14569545 -6233000.76573832
entropy T*S EENTRO = 0.00198155
eigenvalues EBANDS = -4345340.32862416
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4342620.00893669 eV
energy without entropy = -4342620.01091824 energy(sigma->0) = -4342620.00959721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.4127356E+07 (-0.1071800E+06)
number of electron 126.7638215 magnetization
augmentation part -15.8862025 magnetization
Broyden mixing:
rms(total) = 0.18017E+03 rms(broyden)= 0.18017E+03
rms(prec ) = 0.18035E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1532
1.4141 0.6693 0.4439 0.4439 0.4266 0.4266 0.2881 0.2881 0.1647 0.1647
0.1348 0.1348 0.1153 0.1153 0.0961 0.0961 0.0968 0.0898 0.0564 0.0716
0.0606 0.0606 0.0470 0.0470 0.0362 0.0362 0.0378 0.0378 0.0280 0.0280
0.0313 0.0257 0.0156 0.0156 0.0094 0.0094 0.0060 0.0060 0.0039 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10360.41743590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.93708835
PAW double counting = 6131382.76402676 -6130951.27262242
entropy T*S EENTRO = 0.00553239
eigenvalues EBANDS = -218124.44160354
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -215264.28308527 eV
energy without entropy = -215264.28861767 energy(sigma->0) = -215264.28492940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.5425786E+06 (-0.5036166E+06)
number of electron 129.7641117 magnetization
augmentation part -12.7541926 magnetization
Broyden mixing:
rms(total) = 0.20512E+03 rms(broyden)= 0.20512E+03
rms(prec ) = 0.20524E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1507
1.4586 0.6698 0.4463 0.4463 0.4108 0.4108 0.2778 0.2778 0.1541 0.1541
0.1341 0.1341 0.1378 0.1378 0.1082 0.1008 0.0873 0.0748 0.0748 0.0559
0.0592 0.0592 0.0483 0.0483 0.0398 0.0398 0.0399 0.0399 0.0279 0.0279
0.0200 0.0200 0.0183 0.0183 0.0229 0.0229 0.0081 0.0096 0.0050 0.0028
0.0009 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10342.36713526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -19.73472009
PAW double counting = 6135083.14262796 -6134651.82482775
entropy T*S EENTRO = 0.01857747
eigenvalues EBANDS = -760710.09219762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -757842.84156952 eV
energy without entropy = -757842.86014699 energy(sigma->0) = -757842.84776201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9889009E+07 (-0.1037626E+08)
number of electron 128.8763228 magnetization
augmentation part -13.0710043 magnetization
Broyden mixing:
rms(total) = 0.21476E+03 rms(broyden)= 0.21476E+03
rms(prec ) = 0.21491E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1499
1.4326 0.6557 0.4519 0.4519 0.4359 0.4359 0.2763 0.2763 0.1624 0.1624
0.1444 0.1444 0.1354 0.1354 0.1063 0.1063 0.0937 0.0772 0.0772 0.0572
0.0656 0.0656 0.0552 0.0552 0.0504 0.0504 0.0407 0.0302 0.0302 0.0322
0.0202 0.0202 0.0190 0.0226 0.0226 0.0147 0.0089 0.0089 0.0062 0.0062
0.0015 0.0015 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10341.56247159
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -15.73638428
PAW double counting = 6138634.16616840 -6138202.64619944
entropy T*S EENTRO = -0.00676800
eigenvalues EBANDS = -10649723.72768721
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10646851.49723634 eV
energy without entropy =-10646851.49046833 energy(sigma->0) =-10646851.49498034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.9815329E+07 (-0.5247543E+06)
number of electron 124.9063614 magnetization
augmentation part -11.7927738 magnetization
Broyden mixing:
rms(total) = 0.16411E+03 rms(broyden)= 0.16411E+03
rms(prec ) = 0.16426E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1506
1.3865 0.6207 0.6207 0.4358 0.4358 0.3870 0.2767 0.2767 0.1960 0.1960
0.1184 0.1373 0.1373 0.1217 0.1217 0.0825 0.0825 0.0974 0.0928 0.0596
0.0680 0.0680 0.0456 0.0498 0.0498 0.0624 0.0535 0.0535 0.0494 0.0315
0.0315 0.0227 0.0227 0.0194 0.0194 0.0268 0.0268 0.0188 0.0071 0.0093
0.0031 0.0006 0.0000 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10335.04713771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -18.58716668
PAW double counting = 6134848.53383986 -6134417.97521829
entropy T*S EENTRO = -0.02281378
eigenvalues EBANDS = -834397.43314269
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -831522.51553351 eV
energy without entropy = -831522.49271973 energy(sigma->0) = -831522.50792892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.4842371E+06 (-0.1071121E+07)
number of electron 124.7702251 magnetization
augmentation part -13.2270622 magnetization
Broyden mixing:
rms(total) = 0.20737E+03 rms(broyden)= 0.20737E+03
rms(prec ) = 0.20754E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1554
1.3125 0.6698 0.5237 0.4530 0.4530 0.3713 0.2765 0.2123 0.1676 0.1676
0.1586 0.1114 0.1234 0.1234 0.1046 0.1046 0.0750 0.0750 0.0680 0.0680
0.0606 0.0610 0.0610 0.0608 0.0508 0.0481 0.0383 0.0383 0.0255 0.0255
0.0250 0.0191 0.0191 0.0169 0.0169 0.0109 0.0109 0.0062 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10352.29074103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -23.46993776
PAW double counting = 6146009.19646708 -6145579.09514643
entropy T*S EENTRO = -0.01538225
eigenvalues EBANDS = -1318611.93646219
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1315759.59509680 eV
energy without entropy = -1315759.57971455 energy(sigma->0) = -1315759.58996938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1586219E+07 (-0.2587910E+07)
number of electron 135.2936484 magnetization
augmentation part -12.2847334 magnetization
Broyden mixing:
rms(total) = 0.24939E+03 rms(broyden)= 0.24939E+03
rms(prec ) = 0.24951E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1594
1.3126 0.6728 0.5143 0.4606 0.4606 0.4323 0.3314 0.2108 0.2108 0.1621
0.1621 0.1300 0.1263 0.1263 0.1272 0.1027 0.1027 0.0771 0.0771 0.0861
0.0676 0.0676 0.0564 0.0566 0.0566 0.0558 0.0444 0.0337 0.0337 0.0271
0.0253 0.0253 0.0206 0.0206 0.0149 0.0149 0.0103 0.0103 0.0052 0.0015
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10352.87731896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -20.69350015
PAW double counting = 6059321.74789183 -6058887.89684120
entropy T*S EENTRO = 0.00386543
eigenvalues EBANDS = -2904837.35273022
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2901979.05252748 eV
energy without entropy = -2901979.05639291 energy(sigma->0) = -2901979.05381596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1153171E+05 (-0.2748536E+07)
number of electron 133.8443633 magnetization
augmentation part -15.1796228 magnetization
Broyden mixing:
rms(total) = 0.37497E+03 rms(broyden)= 0.37497E+03
rms(prec ) = 0.37516E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1606
1.3130 0.6793 0.5671 0.4638 0.4638 0.4591 0.2645 0.2162 0.2162 0.1699
0.1699 0.1153 0.1153 0.1369 0.1369 0.1225 0.1225 0.1066 0.1066 0.0836
0.0836 0.0600 0.0600 0.0467 0.0467 0.0397 0.0397 0.0530 0.0448 0.0448
0.0368 0.0368 0.0293 0.0202 0.0202 0.0156 0.0156 0.0080 0.0080 0.0028
0.0022 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10339.63789071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -4.86845312
PAW double counting = 6051565.51293873 -6051130.25354111
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -2893336.11651707
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2890447.34735749 eV
energy without entropy = -2890447.34735749 energy(sigma->0) = -2890447.34735749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.1121567E+07 (-0.1511072E+07)
number of electron 131.3100387 magnetization
augmentation part -13.4970682 magnetization
Broyden mixing:
rms(total) = 0.36145E+03 rms(broyden)= 0.36145E+03
rms(prec ) = 0.36161E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1620
1.2994 0.6800 0.5775 0.4799 0.4799 0.4591 0.2706 0.2057 0.2057 0.2198
0.2198 0.1813 0.1376 0.1376 0.1105 0.1105 0.1147 0.0972 0.0867 0.0867
0.0699 0.0699 0.0725 0.0687 0.0595 0.0595 0.0500 0.0500 0.0513 0.0441
0.0325 0.0325 0.0293 0.0200 0.0200 0.0164 0.0164 0.0125 0.0125 0.0078
0.0078 0.0024 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10424.52397563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -4.33347622
PAW double counting = 6089050.88235199 -6088614.92429634
entropy T*S EENTRO = 0.00386527
eigenvalues EBANDS = -1771685.40021675
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1768880.27964191 eV
energy without entropy = -1768880.28350718 energy(sigma->0) = -1768880.28093033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1201250E+07 (-0.4489481E+06)
number of electron 126.5625491 magnetization
augmentation part -13.6993903 magnetization
Broyden mixing:
rms(total) = 0.41940E+03 rms(broyden)= 0.41940E+03
rms(prec ) = 0.41954E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1631
1.2898 0.6715 0.5724 0.5724 0.4834 0.4834 0.2741 0.2118 0.2118 0.2183
0.2183 0.1769 0.1782 0.1301 0.1301 0.1108 0.1108 0.1186 0.0942 0.0942
0.0699 0.0699 0.0652 0.0652 0.0619 0.0619 0.0515 0.0515 0.0499 0.0349
0.0349 0.0324 0.0324 0.0273 0.0273 0.0254 0.0123 0.0123 0.0084 0.0084
0.0090 0.0090 0.0007 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10422.99685520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -8.41608109
PAW double counting = 6085721.95985650 -6085286.12265112
entropy T*S EENTRO = 0.00000000
eigenvalues EBANDS = -570432.26262093
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -567629.82224605 eV
energy without entropy = -567629.82224605 energy(sigma->0) = -567629.82224605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5551871E+08 (-0.5589432E+08)
number of electron 132.3362832 magnetization
augmentation part -12.0585291 magnetization
Broyden mixing:
rms(total) = 0.28767E+03 rms(broyden)= 0.28767E+03
rms(prec ) = 0.28787E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1370
0.7035 0.7035 0.6969 0.3116 0.3116 0.2800 0.2199 0.2199 0.1998 0.1998
0.1428 0.1428 0.1086 0.1170 0.1170 0.1038 0.1038 0.0865 0.0697 0.0620
0.0620 0.0638 0.0638 0.0504 0.0504 0.0377 0.0331 0.0331 0.0308 0.0308
0.0271 0.0271 0.0180 0.0115 0.0115 0.0099 0.0092 0.0054 0.0003 0.0052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10453.12888124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.42814573
PAW double counting = 6109909.25149195 -6109474.24244424
entropy T*S EENTRO = -0.00972522
eigenvalues EBANDS = -56089103.85178348
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56086338.39338218 eV
energy without entropy =-56086338.38365696 energy(sigma->0) =-56086338.39014044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.4667534E+08 (-0.9022704E+07)
number of electron 143.7480155 magnetization
augmentation part -10.8163758 magnetization
Broyden mixing:
rms(total) = 0.37971E+03 rms(broyden)= 0.37971E+03
rms(prec ) = 0.37983E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1404
0.7378 0.7007 0.7007 0.3468 0.3146 0.3146 0.2199 0.2199 0.2088 0.2088
0.1616 0.1616 0.1233 0.1233 0.1179 0.1179 0.0861 0.0810 0.0779 0.0779
0.0651 0.0651 0.0610 0.0610 0.0482 0.0482 0.0340 0.0340 0.0285 0.0285
0.0395 0.0320 0.0320 0.0237 0.0237 0.0103 0.0064 0.0064 0.0036 0.0003
0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10355.26478401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -14.08068026
PAW double counting = 6056194.71202743 -6055754.85830980
entropy T*S EENTRO = -0.01880617
eigenvalues EBANDS = -9413867.46446916
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9410998.95891618 eV
energy without entropy = -9410998.94011001 energy(sigma->0) = -9410998.95264746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.6792788E+07 (-0.2280863E+07)
number of electron 141.8277897 magnetization
augmentation part -17.2339397 magnetization
Broyden mixing:
rms(total) = 0.67001E+03 rms(broyden)= 0.67001E+03
rms(prec ) = 0.67013E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1413
0.7424 0.7283 0.7283 0.3199 0.3199 0.3073 0.3073 0.2237 0.2237 0.1938
0.1603 0.1603 0.1192 0.1192 0.1160 0.1160 0.0819 0.0819 0.0761 0.0761
0.0947 0.0947 0.0577 0.0577 0.0483 0.0483 0.0376 0.0376 0.0459 0.0459
0.0405 0.0203 0.0203 0.0156 0.0156 0.0141 0.0141 0.0099 0.0099 0.0047
0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10342.52386964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4.65534436
PAW double counting = 6048823.06322446 -6048382.63633604
entropy T*S EENTRO = 0.00987135
eigenvalues EBANDS = -2621111.66490762
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2618211.08056734 eV
energy without entropy = -2618211.09043869 energy(sigma->0) = -2618211.08385779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.1059172E+07 (-0.1385640E+07)
number of electron 137.1286570 magnetization
augmentation part -13.1401120 magnetization
Broyden mixing:
rms(total) = 0.35609E+03 rms(broyden)= 0.35609E+03
rms(prec ) = 0.35627E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1414
0.7570 0.7209 0.7209 0.3388 0.3388 0.2777 0.2777 0.2313 0.2313 0.1759
0.1759 0.1600 0.1600 0.1118 0.1118 0.1191 0.1076 0.1076 0.0853 0.0853
0.0683 0.0683 0.0633 0.0633 0.0533 0.0533 0.0371 0.0371 0.0379 0.0598
0.0433 0.0433 0.0404 0.0256 0.0256 0.0186 0.0186 0.0097 0.0097 0.0049
0.0049 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10369.95696644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1.08520055
PAW double counting = 5995438.99131123 -5994999.73651783
entropy T*S EENTRO = -0.01844515
eigenvalues EBANDS = -1561907.47870814
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1559039.09802000 eV
energy without entropy = -1559039.07957485 energy(sigma->0) = -1559039.09187161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.6458296E+07 (-0.7810265E+07)
number of electron 144.2221516 magnetization
augmentation part -13.6921678 magnetization
Broyden mixing:
rms(total) = 0.49611E+03 rms(broyden)= 0.49611E+03
rms(prec ) = 0.49621E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1449
0.7432 0.7314 0.7314 0.3411 0.3411 0.2861 0.2861 0.2208 0.2208 0.1773
0.1773 0.1933 0.1703 0.1703 0.1396 0.1376 0.1376 0.1079 0.1079 0.0869
0.0869 0.0772 0.0568 0.0568 0.0545 0.0545 0.0573 0.0573 0.0430 0.0369
0.0369 0.0424 0.0424 0.0410 0.0278 0.0278 0.0181 0.0181 0.0084 0.0084
0.0057 0.0057 0.0003 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10385.63237833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -7.74834232
PAW double counting = 5904440.88170149 -5904000.65340388
entropy T*S EENTRO = 0.00610958
eigenvalues EBANDS = -8020180.19872858
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8017335.32893624 eV
energy without entropy = -8017335.33504582 energy(sigma->0) = -8017335.33097277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.6395552E+07 (-0.1386923E+07)
number of electron 144.9827936 magnetization
augmentation part -14.0070462 magnetization
Broyden mixing:
rms(total) = 0.55382E+03 rms(broyden)= 0.55382E+03
rms(prec ) = 0.55392E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1273
0.5844 0.5844 0.3645 0.3645 0.2991 0.2991 0.2047 0.2047 0.2397 0.1980
0.1980 0.1917 0.1917 0.1393 0.1393 0.0730 0.0730 0.0710 0.0683 0.0683
0.0587 0.0587 0.0488 0.0488 0.0399 0.0399 0.0295 0.0295 0.0405 0.0287
0.0287 0.0167 0.0167 0.0119 0.0119 0.0113 0.0076 0.0076 0.0000 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10474.49626788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 6.78842430
PAW double counting = 5957931.44915444 -5957490.93980572
entropy T*S EENTRO = 0.00846484
eigenvalues EBANDS = -1624554.04411681
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1621783.21804104 eV
energy without entropy = -1621783.22650588 energy(sigma->0) = -1621783.22086265
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3370720E+07 (-0.4770085E+07)
number of electron 147.8375479 magnetization
augmentation part -14.2545737 magnetization
Broyden mixing:
rms(total) = 0.30392E+03 rms(broyden)= 0.30392E+03
rms(prec ) = 0.30414E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1407
0.5881 0.5881 0.4396 0.4396 0.4260 0.3136 0.3136 0.3026 0.2054 0.2054
0.1977 0.1977 0.1881 0.1881 0.1406 0.1406 0.0738 0.0738 0.0816 0.0621
0.0621 0.0635 0.0635 0.0497 0.0497 0.0394 0.0394 0.0407 0.0304 0.0304
0.0250 0.0250 0.0156 0.0156 0.0129 0.0129 0.0113 0.0064 0.0064 0.0004
0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10712.35606796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 15.29851045
PAW double counting = 6188680.61056687 -6188248.83314429
entropy T*S EENTRO = -0.01561576
eigenvalues EBANDS = -4995035.74236521
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4992503.02201012 eV
energy without entropy = -4992503.00639436 energy(sigma->0) = -4992503.01680486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) : 0.2160791E+07 (-0.1982526E+07)
number of electron 166.3611086 magnetization
augmentation part -14.1802131 magnetization
Broyden mixing:
rms(total) = 0.51749E+03 rms(broyden)= 0.51749E+03
rms(prec ) = 0.51753E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1431
0.5891 0.5891 0.4907 0.4907 0.3624 0.3624 0.2878 0.2878 0.2186 0.2186
0.1892 0.1892 0.1955 0.1955 0.1575 0.1575 0.1197 0.0743 0.0743 0.0816
0.0717 0.0717 0.0570 0.0570 0.0504 0.0504 0.0441 0.0441 0.0396 0.0293
0.0293 0.0249 0.0249 0.0159 0.0159 0.0128 0.0128 0.0114 0.0064 0.0064
0.0003 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11103.73617725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.47502824
PAW double counting = 6307618.83303624 -6307192.71503568
entropy T*S EENTRO = 0.00045585
eigenvalues EBANDS = -2833860.76342878
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2831711.89001559 eV
energy without entropy = -2831711.89047144 energy(sigma->0) = -2831711.89016754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.2173229E+06 (-0.1364003E+07)
number of electron 164.0423081 magnetization
augmentation part -14.4163274 magnetization
Broyden mixing:
rms(total) = 0.50071E+03 rms(broyden)= 0.50071E+03
rms(prec ) = 0.50075E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1476
0.6030 0.6030 0.4704 0.4704 0.3558 0.3558 0.2889 0.2889 0.2688 0.2688
0.2206 0.2206 0.1817 0.1817 0.1936 0.1936 0.1411 0.1411 0.0696 0.0696
0.0820 0.0683 0.0683 0.0517 0.0517 0.0550 0.0550 0.0484 0.0484 0.0401
0.0275 0.0275 0.0259 0.0259 0.0150 0.0150 0.0140 0.0140 0.0111 0.0073
0.0073 0.0003 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11124.63188807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.31370757
PAW double counting = 6308156.99208891 -6307730.95347239
entropy T*S EENTRO = 0.00879431
eigenvalues EBANDS = -2616555.73769613
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2614388.99236001 eV
energy without entropy = -2614389.00115432 energy(sigma->0) = -2614388.99529145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.3045409E+07 (-0.1661015E+07)
number of electron 167.9184213 magnetization
augmentation part -16.8073990 magnetization
Broyden mixing:
rms(total) = 0.88748E+03 rms(broyden)= 0.88748E+03
rms(prec ) = 0.88750E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1465
0.6129 0.6129 0.4638 0.4638 0.3498 0.3498 0.2901 0.2901 0.2596 0.2596
0.2414 0.2414 0.1768 0.1768 0.1810 0.1810 0.1594 0.1594 0.0780 0.0780
0.0572 0.0572 0.0612 0.0612 0.0813 0.0700 0.0700 0.0357 0.0357 0.0401
0.0401 0.0367 0.0367 0.0223 0.0223 0.0253 0.0218 0.0140 0.0114 0.0114
0.0041 0.0022 0.0022 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11030.66650693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.92078442
PAW double counting = 6306868.92223060 -6306441.39179901
entropy T*S EENTRO = -0.02379682
eigenvalues EBANDS = -5662054.00875133
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5659798.23173329 eV
energy without entropy = -5659798.20793647 energy(sigma->0) = -5659798.22380102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1177948E+07 (-0.3011039E+07)
number of electron 170.9009063 magnetization
augmentation part -18.7768537 magnetization
Broyden mixing:
rms(total) = 0.99939E+03 rms(broyden)= 0.99939E+03
rms(prec ) = 0.99940E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1326
0.6174 0.6174 0.4076 0.4076 0.3389 0.2600 0.2600 0.2165 0.2165 0.1792
0.1792 0.1610 0.1610 0.1494 0.1062 0.1056 0.1056 0.0867 0.0867 0.0843
0.0629 0.0629 0.0424 0.0424 0.0483 0.0483 0.0449 0.0449 0.0353 0.0280
0.0232 0.0232 0.0144 0.0109 0.0058 0.0058 0.0040 0.0040 0.0047 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -11009.13539921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.08507861
PAW double counting = 6326419.54954259 -6325991.11819979
entropy T*S EENTRO = -0.01343757
eigenvalues EBANDS = -4484136.80432803
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4481850.42063762 eV
energy without entropy = -4481850.40720005 energy(sigma->0) = -4481850.41615843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.4896310E+06 (-0.3945696E+07)
number of electron 169.1558286 magnetization
augmentation part -15.6880914 magnetization
Broyden mixing:
rms(total) = 0.10814E+04 rms(broyden)= 0.10814E+04
rms(prec ) = 0.10814E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1340
0.6268 0.6268 0.3715 0.3715 0.3119 0.3119 0.3039 0.2678 0.2678 0.1669
0.1669 0.1486 0.1486 0.1504 0.1504 0.1593 0.0917 0.0688 0.0688 0.0819
0.0760 0.0760 0.0471 0.0471 0.0513 0.0513 0.0422 0.0422 0.0310 0.0310
0.0287 0.0287 0.0209 0.0209 0.0110 0.0075 0.0062 0.0042 0.0033 0.0033
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10834.26331867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.68516274
PAW double counting = 5986731.24572482 -5986288.54375368
entropy T*S EENTRO = 0.00789774
eigenvalues EBANDS = -4973961.61770883
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4971481.46989009 eV
energy without entropy = -4971481.47778783 energy(sigma->0) = -4971481.47252267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.6643438E+06 (-0.2165144E+07)
number of electron 170.7157670 magnetization
augmentation part -15.6713125 magnetization
Broyden mixing:
rms(total) = 0.11581E+04 rms(broyden)= 0.11581E+04
rms(prec ) = 0.11581E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1341
0.6432 0.6432 0.3433 0.3433 0.3182 0.3182 0.3171 0.2563 0.2563 0.2018
0.2018 0.1934 0.1593 0.1593 0.1440 0.1440 0.0896 0.0828 0.0782 0.0782
0.0566 0.0566 0.0571 0.0571 0.0528 0.0528 0.0395 0.0395 0.0397 0.0397
0.0379 0.0287 0.0287 0.0214 0.0214 0.0101 0.0080 0.0065 0.0029 0.0027
0.0027 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10861.69772981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.64661996
PAW double counting = 6013421.24526926 -6012978.57994608
entropy T*S EENTRO = -0.02132035
eigenvalues EBANDS = -5638274.85652813
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5635825.24752936 eV
energy without entropy = -5635825.22620901 energy(sigma->0) = -5635825.24042258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.3500837E+07 (-0.6089092E+07)
number of electron 170.2925572 magnetization
augmentation part -16.8713531 magnetization
Broyden mixing:
rms(total) = 0.13948E+04 rms(broyden)= 0.13948E+04
rms(prec ) = 0.13949E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1348
0.6403 0.6403 0.3757 0.3757 0.3085 0.3085 0.3245 0.2630 0.2630 0.2033
0.2033 0.2278 0.1687 0.1687 0.1464 0.1464 0.0935 0.0912 0.0711 0.0711
0.0794 0.0723 0.0723 0.0596 0.0496 0.0496 0.0377 0.0359 0.0359 0.0269
0.0269 0.0299 0.0299 0.0252 0.0252 0.0156 0.0087 0.0087 0.0053 0.0034
0.0034 0.0041 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10856.54956268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.00793263
PAW double counting = 6011202.64964690 -6010759.94292393
entropy T*S EENTRO = -0.02605849
eigenvalues EBANDS = -9139120.43150155
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9136662.27636132 eV
energy without entropy = -9136662.25030283 energy(sigma->0) = -9136662.26767516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.3700962E+07 (-0.6765867E+07)
number of electron 167.7387360 magnetization
augmentation part -13.9266951 magnetization
Broyden mixing:
rms(total) = 0.11580E+04 rms(broyden)= 0.11580E+04
rms(prec ) = 0.11581E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1355
0.6338 0.6338 0.3856 0.3856 0.3680 0.3119 0.3119 0.2517 0.2517 0.2083
0.2083 0.2028 0.1757 0.1757 0.1535 0.1535 0.1059 0.0849 0.0867 0.0867
0.0752 0.0752 0.0795 0.0737 0.0737 0.0458 0.0458 0.0395 0.0395 0.0415
0.0270 0.0270 0.0236 0.0236 0.0295 0.0148 0.0148 0.0127 0.0098 0.0083
0.0035 0.0006 0.0004 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10848.14444938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.82381699
PAW double counting = 6024496.72193059 -6024054.56751478
entropy T*S EENTRO = 0.01617803
eigenvalues EBANDS = -12840087.82877005
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12837623.96270281 eV
energy without entropy =-12837623.97888084 energy(sigma->0) =-12837623.96809549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1117346E+07 (-0.5023334E+07)
number of electron 167.1037060 magnetization
augmentation part -14.6187677 magnetization
Broyden mixing:
rms(total) = 0.12650E+04 rms(broyden)= 0.12650E+04
rms(prec ) = 0.12650E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1157
0.4617 0.3233 0.3233 0.3758 0.2937 0.2937 0.2520 0.2520 0.1811 0.1461
0.1461 0.1031 0.1031 0.1332 0.1332 0.1502 0.1502 0.1245 0.1245 0.0469
0.0469 0.0566 0.0566 0.0555 0.0459 0.0459 0.0383 0.0292 0.0292 0.0254
0.0135 0.0135 0.0122 0.0114 0.0114 0.0068 0.0061 0.0007 0.0019 0.0019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10880.25372150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.58243443
PAW double counting = 6028051.83971244 -6027609.99735249
entropy T*S EENTRO = -0.00409513
eigenvalues EBANDS = -13957395.79702729
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13954969.61394376 eV
energy without entropy =-13954969.60984862 energy(sigma->0) =-13954969.61257871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.8452643E+07 (-0.2435730E+07)
number of electron 169.6491851 magnetization
augmentation part -12.3547757 magnetization
Broyden mixing:
rms(total) = 0.99235E+03 rms(broyden)= 0.99235E+03
rms(prec ) = 0.99238E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1252
0.4979 0.4979 0.3116 0.3116 0.3533 0.2264 0.2916 0.2916 0.2582 0.2582
0.1620 0.1620 0.1027 0.1027 0.1211 0.1211 0.1305 0.1305 0.1159 0.1159
0.0509 0.0509 0.0644 0.0549 0.0549 0.0471 0.0471 0.0385 0.0303 0.0303
0.0210 0.0134 0.0125 0.0125 0.0124 0.0124 0.0069 0.0062 0.0009 0.0014
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10390.54144134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.64321879
PAW double counting = 6024240.35865203 -6023805.98930491
entropy T*S EENTRO = -0.02174082
eigenvalues EBANDS = -5505213.84415206
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5502326.37866254 eV
energy without entropy = -5502326.35692172 energy(sigma->0) = -5502326.37141560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1513093E+07 (-0.2569239E+07)
number of electron 172.4062416 magnetization
augmentation part -14.6892971 magnetization
Broyden mixing:
rms(total) = 0.12840E+04 rms(broyden)= 0.12840E+04
rms(prec ) = 0.12840E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1252
0.5003 0.5003 0.3129 0.3129 0.3387 0.2991 0.2991 0.2521 0.2521 0.2129
0.1773 0.1773 0.1447 0.1447 0.1043 0.1043 0.1185 0.1185 0.1201 0.1026
0.1026 0.0714 0.0432 0.0432 0.0548 0.0548 0.0516 0.0516 0.0436 0.0222
0.0224 0.0224 0.0131 0.0133 0.0130 0.0130 0.0095 0.0095 0.0065 0.0008
0.0031 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10316.12649483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.77154392
PAW double counting = 6131321.86456933 -6130884.33508425
entropy T*S EENTRO = 0.01874037
eigenvalues EBANDS = -7018385.81680258
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7015419.60742225 eV
energy without entropy = -7015419.62616262 energy(sigma->0) = -7015419.61366904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.4059680E+07 (-0.5380893E+07)
number of electron 172.7801266 magnetization
augmentation part -13.1846772 magnetization
Broyden mixing:
rms(total) = 0.14028E+04 rms(broyden)= 0.14028E+04
rms(prec ) = 0.14028E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1280
0.4890 0.4890 0.3505 0.3505 0.3238 0.2626 0.2626 0.2623 0.2623 0.1900
0.1900 0.2092 0.2092 0.1483 0.1483 0.1241 0.1241 0.0807 0.0981 0.0981
0.1104 0.0892 0.0892 0.0737 0.0737 0.0565 0.0565 0.0438 0.0387 0.0387
0.0299 0.0299 0.0261 0.0130 0.0130 0.0085 0.0085 0.0092 0.0092 0.0096
0.0006 0.0012 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10314.55752272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.81723968
PAW double counting = 6186621.06566642 -6186183.59100726
entropy T*S EENTRO = -0.02386560
eigenvalues EBANDS = -11078074.28704909
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11075099.56043279 eV
energy without entropy =-11075099.53656719 energy(sigma->0) =-11075099.55247759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1481202E+08 (-0.2197161E+08)
number of electron 171.5890316 magnetization
augmentation part -14.6967011 magnetization
Broyden mixing:
rms(total) = 0.15958E+04 rms(broyden)= 0.15958E+04
rms(prec ) = 0.15958E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1294
0.4693 0.4693 0.3831 0.3831 0.2777 0.2777 0.2680 0.2680 0.1883 0.1883
0.2767 0.2001 0.2001 0.1295 0.1295 0.1458 0.1458 0.1122 0.1122 0.1344
0.1344 0.1187 0.1187 0.0643 0.0643 0.0688 0.0556 0.0556 0.0390 0.0390
0.0335 0.0221 0.0221 0.0215 0.0215 0.0115 0.0115 0.0076 0.0076 0.0070
0.0052 0.0018 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10186.12764147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 52.09656560
PAW double counting = 6201699.72824001 -6201262.49375694
entropy T*S EENTRO = -0.00561573
eigenvalues EBANDS = -25890217.65900309
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25887116.44510582 eV
energy without entropy =-25887116.43949009 energy(sigma->0) =-25887116.44323391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1264660E+07 (-0.1446602E+08)
number of electron 173.9645189 magnetization
augmentation part -15.6003493 magnetization
Broyden mixing:
rms(total) = 0.18261E+04 rms(broyden)= 0.18261E+04
rms(prec ) = 0.18262E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1186
0.4493 0.3880 0.3880 0.2910 0.2910 0.2786 0.2786 0.1994 0.1994 0.1676
0.1676 0.1539 0.1539 0.1511 0.1123 0.1051 0.1051 0.0992 0.0992 0.1001
0.0833 0.0833 0.0666 0.0483 0.0483 0.0486 0.0412 0.0235 0.0197 0.0197
0.0149 0.0149 0.0126 0.0125 0.0125 0.0064 0.0042 0.0020 0.0003 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10180.71969219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 48.90991100
PAW double counting = 6185919.97920877 -6185482.51705985
entropy T*S EENTRO = -0.00404013
eigenvalues EBANDS = -24625559.95067318
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -24622456.28623979 eV
energy without entropy =-24622456.28219966 energy(sigma->0) =-24622456.28489308
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.5389418E+07 (-0.1945922E+08)
number of electron 171.0915941 magnetization
augmentation part -13.8060630 magnetization
Broyden mixing:
rms(total) = 0.16761E+04 rms(broyden)= 0.16761E+04
rms(prec ) = 0.16761E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
0.4827 0.4302 0.4302 0.3222 0.3222 0.2976 0.2564 0.2564 0.1330 0.1612
0.1612 0.1695 0.1717 0.1717 0.1107 0.1107 0.1271 0.1271 0.1210 0.1074
0.0872 0.0872 0.0673 0.0673 0.0485 0.0485 0.0422 0.0422 0.0202 0.0202
0.0229 0.0175 0.0175 0.0114 0.0114 0.0109 0.0081 0.0036 0.0018 0.0003
0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10194.97018962
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.98122881
PAW double counting = 6132989.84198482 -6132546.35015886
entropy T*S EENTRO = -0.01947889
eigenvalues EBANDS = -30014975.92383415
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30011874.42434210 eV
energy without entropy =-30011874.40486322 energy(sigma->0) =-30011874.41784914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2218425E+08 (-0.6610730E+07)
number of electron 170.4765504 magnetization
augmentation part -12.5227163 magnetization
Broyden mixing:
rms(total) = 0.16880E+04 rms(broyden)= 0.16880E+04
rms(prec ) = 0.16880E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1232
0.4864 0.4251 0.4251 0.3190 0.3190 0.3017 0.2576 0.2576 0.1947 0.1659
0.1659 0.1536 0.1536 0.1424 0.1424 0.1376 0.1376 0.1114 0.1114 0.0936
0.0936 0.0884 0.0884 0.0757 0.0461 0.0461 0.0424 0.0424 0.0314 0.0246
0.0167 0.0161 0.0161 0.0098 0.0098 0.0063 0.0063 0.0043 0.0043 0.0027
0.0001 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10163.63730646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.80082006
PAW double counting = 6159634.00163096 -6159191.42784912
entropy T*S EENTRO = 0.01494573
eigenvalues EBANDS = -7830747.20154574
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7827622.43319879 eV
energy without entropy = -7827622.44814452 energy(sigma->0) = -7827622.43818070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1668526E+07 (-0.7928754E+07)
number of electron 170.3898106 magnetization
augmentation part -18.2137506 magnetization
Broyden mixing:
rms(total) = 0.20487E+04 rms(broyden)= 0.20487E+04
rms(prec ) = 0.20488E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1227
0.4937 0.4242 0.4242 0.3298 0.3298 0.3109 0.2536 0.2536 0.1963 0.1648
0.1648 0.1578 0.1578 0.1419 0.1419 0.1386 0.1386 0.1088 0.1052 0.1052
0.0968 0.0968 0.0715 0.0715 0.0788 0.0467 0.0467 0.0289 0.0289 0.0259
0.0233 0.0233 0.0183 0.0181 0.0181 0.0104 0.0104 0.0061 0.0032 0.0055
0.0001 0.0020 0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 5770.38218202
-Hartree energ DENC = -10146.08080139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.44623035
PAW double counting = 6155648.62422000 -6155205.99307546
entropy T*S EENTRO = 0.00257360
eigenvalues EBANDS = -9499289.42963704
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9496148.41438415 eV
energy without entropy = -9496148.41695775 energy(sigma->0) = -9496148.41524202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 10 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------