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 10:53:00
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 0.076 0.799 0.643- 10 2.20 16 2.51
2 0.028 0.392 0.187-
3 0.406 0.621 0.716- 4 1.78 21 2.10 15 2.50
4 0.327 0.666 0.943- 15 0.84 21 0.97 3 1.78 17 2.63
5 0.712 0.276 0.187-
6 0.006 0.972 0.334- 13 1.85 24 1.89 34 1.98 32 1.99 19 2.30
7 0.059 0.711 0.212- 23 1.62 10 1.83 15 1.99 16 2.09 21 2.42
8 0.026 0.076 0.962-
9 0.336 0.469 0.767- 20 2.38
10 0.218 0.739 0.431- 7 1.83 29 2.03 1 2.20 23 2.56 16 2.61
11 0.102 0.585 0.319- 33 2.07 17 2.37 23 2.38
12 0.171 0.163 0.569- 25 2.08
13 0.829 0.021 0.315- 34 1.10 6 1.85
14 0.372 0.968 0.692-
15 0.239 0.684 0.980- 21 0.74 4 0.84 7 1.99 3 2.50 17 2.62
16 0.885 0.724 0.503- 23 1.64 7 2.09 1 2.51 10 2.61
17 0.080 0.595 0.885- 21 2.10 11 2.37 15 2.62 4 2.63
18 0.574 0.892 0.228-
19 0.015 0.928 0.963- 24 1.69 6 2.30
20 0.549 0.505 0.494- 35 1.16 42 1.63 9 2.38
21 0.209 0.668 0.876- 15 0.74 4 0.97 17 2.10 3 2.10 7 2.42
22 0.386 0.393 0.201-
23 0.976 0.669 0.404- 33 1.34 7 1.62 16 1.64 11 2.38 10 2.56
24 0.016 0.951 0.669- 19 1.69 6 1.89
25 0.330 0.133 0.290- 12 2.08
26 0.720 0.843 0.658- 39 1.02 36 1.19
27 0.380 0.761 0.779- 29 1.18
28 0.566 0.719 0.919-
29 0.445 0.765 0.582- 37 0.55 27 1.18 43 1.23 10 2.03
30 0.302 0.270 0.798-
31 0.836 0.299 0.813-
32 0.243 0.940 0.306- 6 1.99
33 0.876 0.626 0.406- 23 1.34 11 2.07
34 0.762 0.986 0.239- 13 1.10 6 1.98
35 0.533 0.463 0.576- 20 1.16
36 0.806 0.812 0.771- 26 1.19
37 0.509 0.755 0.588- 29 0.55
38 0.887 0.562 0.027-
39 0.734 0.804 0.622- 26 1.02
40 0.743 0.900 0.017-
41 0.706 0.615 0.740-
42 0.704 0.462 0.541- 20 1.63
43 0.431 0.793 0.400- 29 1.23
44 0.727 0.414 0.202-
-----------------------------------------------------------------------------
| |
| 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)
0.076027040 0.798751120 0.642809010
0.027751490 0.391521510 0.186538770
0.406384400 0.620996530 0.716118600
0.326749770 0.665814220 0.943401840
0.712381570 0.276007140 0.187496680
0.005921720 0.971520250 0.333904960
0.059135300 0.711141860 0.212061020
0.025958730 0.075848970 0.961699180
0.336395560 0.468979270 0.766563830
0.217826700 0.738619450 0.430652590
0.101753640 0.585004820 0.318752010
0.170630780 0.162718140 0.568648410
0.829155410 0.020904930 0.315034270
0.372048960 0.967896790 0.691535790
0.238926900 0.683936740 0.980458540
0.885355200 0.723719930 0.503421470
0.080073230 0.594603940 0.885392570
0.574051060 0.892153360 0.228319030
0.014961200 0.927874530 0.962547280
0.549075960 0.504860350 0.493534910
0.209215740 0.667546640 0.876008190
0.385794510 0.393047320 0.200978470
0.975886220 0.668999080 0.403544270
0.015662710 0.950978950 0.669312990
0.329654340 0.133299840 0.290064490
0.720321870 0.843171290 0.657890620
0.380138190 0.760882250 0.778722590
0.565865250 0.718537410 0.918602670
0.444794110 0.764811040 0.581835380
0.301832200 0.270393170 0.797520380
0.835679170 0.299425480 0.812928220
0.243021440 0.939988540 0.305833850
0.875582580 0.625687350 0.406430860
0.761858040 0.986265750 0.239226210
0.533364300 0.463013600 0.576099530
0.805640730 0.812242560 0.770677750
0.508508470 0.755069920 0.587519490
0.886985920 0.562268550 0.026514980
0.734469320 0.803775360 0.622385070
0.743313690 0.900414250 0.016811730
0.705632900 0.614736510 0.740433440
0.703998600 0.461858780 0.541351600
0.430739000 0.793380280 0.399597720
0.727213640 0.414303580 0.201579460
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)
0.07602704 0.79875112 0.64280901
0.02775149 0.39152151 0.18653877
0.40638440 0.62099653 0.71611860
0.32674977 0.66581422 0.94340184
0.71238157 0.27600714 0.18749668
0.00592172 0.97152025 0.33390496
0.05913530 0.71114186 0.21206102
0.02595873 0.07584897 0.96169918
0.33639556 0.46897927 0.76656383
0.21782670 0.73861945 0.43065259
0.10175364 0.58500482 0.31875201
0.17063078 0.16271814 0.56864841
0.82915541 0.02090493 0.31503427
0.37204896 0.96789679 0.69153579
0.23892690 0.68393674 0.98045854
0.88535520 0.72371993 0.50342147
0.08007323 0.59460394 0.88539257
0.57405106 0.89215336 0.22831903
0.01496120 0.92787453 0.96254728
0.54907596 0.50486035 0.49353491
0.20921574 0.66754664 0.87600819
0.38579451 0.39304732 0.20097847
0.97588622 0.66899908 0.40354427
0.01566271 0.95097895 0.66931299
0.32965434 0.13329984 0.29006449
0.72032187 0.84317129 0.65789062
0.38013819 0.76088225 0.77872259
0.56586525 0.71853741 0.91860267
0.44479411 0.76481104 0.58183538
0.30183220 0.27039317 0.79752038
0.83567917 0.29942548 0.81292822
0.24302144 0.93998854 0.30583385
0.87558258 0.62568735 0.40643086
0.76185804 0.98626575 0.23922621
0.53336430 0.46301360 0.57609953
0.80564073 0.81224256 0.77067775
0.50850847 0.75506992 0.58751949
0.88698592 0.56226855 0.02651498
0.73446932 0.80377536 0.62238507
0.74331369 0.90041425 0.01681173
0.70563290 0.61473651 0.74043344
0.70399860 0.46185878 0.54135160
0.43073900 0.79338028 0.39959772
0.72721364 0.41430358 0.20157946
position of ions in cartesian coordinates (Angst):
0.58260281 20.22933062 3.48314419
0.21266244 9.91575207 1.01078458
3.11416430 15.72748232 3.88038173
2.50391616 16.86254410 5.11194551
5.45905121 6.99021203 1.01597514
0.04537873 24.60491616 1.80930743
0.45315972 18.01052097 1.14908020
0.19892434 1.92096618 5.21109203
2.57783282 11.87746279 4.15372577
1.66922778 18.70642391 2.33354704
0.77974832 14.81594907 1.72719920
1.30756073 4.12103216 3.08129533
6.35390082 0.52944244 1.70705415
2.85104839 24.51314768 3.74717658
1.83092073 17.32151866 5.31274206
6.78456543 18.32907569 2.72785468
0.61360917 15.05905831 4.79761474
4.39901068 22.59485443 1.23717635
0.11464917 23.49953592 5.21568757
4.20762399 12.78619420 2.67428307
1.60324114 16.90641971 4.74676426
2.95638191 9.95439504 1.08902797
7.47831369 16.94320450 2.18665709
0.12002491 24.08468308 3.62675945
2.52617417 3.37597841 1.57175215
5.51989852 21.35432472 3.56486585
2.91303696 19.27025604 4.21960959
4.33628200 18.19782215 4.97756799
3.40850174 19.36975736 3.15275065
2.31297033 6.84803150 4.32146786
6.40389305 7.58330959 4.40495724
1.86229760 23.80633776 1.65720047
6.70967687 15.84628296 2.20229845
5.83819435 24.97836364 1.29627832
4.08722397 11.72637504 3.12167020
6.17370548 20.57101752 4.17601758
3.89675126 19.12305181 3.18355073
6.79706180 14.24012575 0.14367487
5.62831185 20.35657552 3.37247441
5.69608714 22.80407138 0.09109654
5.40733548 15.56893980 4.01213485
5.39481167 11.69712783 2.93338402
3.30079603 20.09330765 2.16527219
5.57271084 10.49273533 1.09228451
--------------------------------------------------------------------------------------------------------
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 107429. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4313. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 17
(NGX = 80 NGY =252 NGZ = 56)
gives a total of 35275 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 168.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1439
Maximum index for augmentation-charges 1109 (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) : 0.1268232E+04 (-0.5852861E+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 = 2829.16903310
-Hartree energ DENC = -8840.65572623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.91811067
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.02312560
eigenvalues EBANDS = -217.50162290
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1268.23238784 eV
energy without entropy = 1268.25551344 energy(sigma->0) = 1268.24009637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1001200E+04 (-0.9540912E+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 = 2829.16903310
-Hartree energ DENC = -8840.65572623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.91811067
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01582727
eigenvalues EBANDS = -1218.74064646
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 267.03231714 eV
energy without entropy = 267.01648988 energy(sigma->0) = 267.02704139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1977816E+03 (-0.1901657E+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 = 2829.16903310
-Hartree energ DENC = -8840.65572623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.91811067
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03530215
eigenvalues EBANDS = -1416.47114500
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.25068919 eV
energy without entropy = 69.28599134 energy(sigma->0) = 69.26245658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.1682843E+02 (-0.1634986E+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 = 2829.16903310
-Hartree energ DENC = -8840.65572623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.91811067
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03962384
eigenvalues EBANDS = -1433.29525131
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.42226119 eV
energy without entropy = 52.46188503 energy(sigma->0) = 52.43546913
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.7722970E+00 (-0.7590001E+00)
number of electron 167.9999926 magnetization
augmentation part 0.8913693 magnetization
Broyden mixing:
rms(total) = 0.16828E+03 rms(broyden)= 0.16828E+03
rms(prec ) = 0.16832E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8840.65572623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.91811067
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04387094
eigenvalues EBANDS = -1434.06330123
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 51.64996417 eV
energy without entropy = 51.69383511 energy(sigma->0) = 51.66458782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) :-0.1150695E+03 (-0.2638575E+03)
number of electron 167.9999938 magnetization
augmentation part -1.0491157 magnetization
Broyden mixing:
rms(total) = 0.52367E+02 rms(broyden)= 0.52366E+02
rms(prec ) = 0.53433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7637
0.7637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9599.39904076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.96708303
PAW double counting = 2838567.44016397 -2838155.91807290
entropy T*S EENTRO = -0.02187548
eigenvalues EBANDS = -802.29077917
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.41956443 eV
energy without entropy = -63.39768895 energy(sigma->0) = -63.41227260
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) :-0.6800405E+03 (-0.1500585E+04)
number of electron 167.9999938 magnetization
augmentation part -1.8193342 magnetization
Broyden mixing:
rms(total) = 0.92644E+02 rms(broyden)= 0.92644E+02
rms(prec ) = 0.94452E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
0.7556 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8424.39604877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.44208626
PAW double counting = 1648847.82215923 -1648434.39125489
entropy T*S EENTRO = 0.02411465
eigenvalues EBANDS = -2651.76408353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -743.46007018 eV
energy without entropy = -743.48418483 energy(sigma->0) = -743.46810840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.6805186E+03 (-0.2448333E+03)
number of electron 167.9999951 magnetization
augmentation part -0.4668109 magnetization
Broyden mixing:
rms(total) = 0.38811E+02 rms(broyden)= 0.38810E+02
rms(prec ) = 0.40575E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3701
0.7704 0.1700 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8647.33369150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.96617051
PAW double counting = 2090023.55552804 -2089608.77910433
entropy T*S EENTRO = 0.00696367
eigenvalues EBANDS = -1742.16028847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.94146521 eV
energy without entropy = -62.94842888 energy(sigma->0) = -62.94378643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1736375E+03 (-0.6177828E+02)
number of electron 167.9999932 magnetization
augmentation part -0.2203099 magnetization
Broyden mixing:
rms(total) = 0.18338E+02 rms(broyden)= 0.18338E+02
rms(prec ) = 0.19656E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3378
0.7755 0.2025 0.2025 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8846.85734675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.70232002
PAW double counting = 2141120.00223219 -2140706.00325679
entropy T*S EENTRO = -0.01506719
eigenvalues EBANDS = -1369.93581053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 110.69602781 eV
energy without entropy = 110.71109500 energy(sigma->0) = 110.70105021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.2514057E+02 (-0.2075232E+02)
number of electron 167.9999912 magnetization
augmentation part 0.2658791 magnetization
Broyden mixing:
rms(total) = 0.13487E+02 rms(broyden)= 0.13486E+02
rms(prec ) = 0.14639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3112
0.7844 0.2430 0.2374 0.2374 0.0539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8844.36785092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.59397538
PAW double counting = 2145501.04961105 -2145087.02345460
entropy T*S EENTRO = -0.03388897
eigenvalues EBANDS = -1397.46589356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.55545525 eV
energy without entropy = 85.58934422 energy(sigma->0) = 85.56675157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.4291938E+02 (-0.1983285E+02)
number of electron 167.9999963 magnetization
augmentation part -0.9501175 magnetization
Broyden mixing:
rms(total) = 0.15192E+02 rms(broyden)= 0.15192E+02
rms(prec ) = 0.16982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2923
0.7806 0.3065 0.2433 0.2433 0.0901 0.0901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8855.43564855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.89723576
PAW double counting = 2096242.93363288 -2095829.29945309
entropy T*S EENTRO = -0.01149512
eigenvalues EBANDS = -1431.25115001
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 42.63607874 eV
energy without entropy = 42.64757386 energy(sigma->0) = 42.63991045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.4387686E+01 (-0.5069321E+01)
number of electron 167.9999964 magnetization
augmentation part -0.9908000 magnetization
Broyden mixing:
rms(total) = 0.15733E+02 rms(broyden)= 0.15733E+02
rms(prec ) = 0.17393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
0.6719 0.7906 0.4108 0.4108 0.2498 0.2498 0.0977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8866.96610430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.22575165
PAW double counting = 2032693.57024465 -2032280.03294162
entropy T*S EENTRO = 0.03390792
eigenvalues EBANDS = -1415.61005070
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 47.02376449 eV
energy without entropy = 46.98985656 energy(sigma->0) = 47.01246185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.4858650E+02 (-0.5657008E+01)
number of electron 167.9999965 magnetization
augmentation part -0.8680883 magnetization
Broyden mixing:
rms(total) = 0.19455E+02 rms(broyden)= 0.19455E+02
rms(prec ) = 0.21083E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4081
0.7733 0.5404 0.5404 0.4068 0.4068 0.2492 0.2492 0.0985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8847.86994143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.57332845
PAW double counting = 1837350.34523118 -1836937.19500430
entropy T*S EENTRO = 0.00981409
eigenvalues EBANDS = -1484.22911931
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1.56273445 eV
energy without entropy = -1.57254854 energy(sigma->0) = -1.56600582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4299352E+02 (-0.1059993E+01)
number of electron 167.9999963 magnetization
augmentation part -0.8906164 magnetization
Broyden mixing:
rms(total) = 0.23737E+02 rms(broyden)= 0.23737E+02
rms(prec ) = 0.25162E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4385
0.7818 0.7787 0.4939 0.4939 0.4103 0.4103 0.2395 0.2395 0.0988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8837.86856541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.64206621
PAW double counting = 1732159.25816646 -1731746.41562615
entropy T*S EENTRO = -0.01906586
eigenvalues EBANDS = -1537.95618898
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.55625685 eV
energy without entropy = -44.53719099 energy(sigma->0) = -44.54990157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1177670E+03 (-0.1079593E+01)
number of electron 167.9999952 magnetization
augmentation part -0.4467477 magnetization
Broyden mixing:
rms(total) = 0.29325E+02 rms(broyden)= 0.29325E+02
rms(prec ) = 0.30840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4324
0.8961 0.7792 0.5484 0.5484 0.4250 0.4250 0.2420 0.2420 0.0990 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8807.46872908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.90235296
PAW double counting = 1654831.46548391 -1654419.29753686
entropy T*S EENTRO = -0.02746348
eigenvalues EBANDS = -1687.70037043
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -162.32330610 eV
energy without entropy = -162.29584263 energy(sigma->0) = -162.31415161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1484972E+02 (-0.2288356E+00)
number of electron 167.9999954 magnetization
augmentation part -0.4758695 magnetization
Broyden mixing:
rms(total) = 0.30140E+02 rms(broyden)= 0.30140E+02
rms(prec ) = 0.31556E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4116
0.7686 0.7847 0.5337 0.5337 0.4393 0.4393 0.2506 0.2506 0.0989 0.1931
0.2353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8812.02091060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.66516552
PAW double counting = 1656934.64351300 -1656522.24202941
entropy T*S EENTRO = -0.07396528
eigenvalues EBANDS = -1668.24831541
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.47358531 eV
energy without entropy = -147.39962003 energy(sigma->0) = -147.44893022
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4839828E+01 (-0.2678457E-01)
number of electron 167.9999954 magnetization
augmentation part -0.4732434 magnetization
Broyden mixing:
rms(total) = 0.30824E+02 rms(broyden)= 0.30824E+02
rms(prec ) = 0.32221E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
0.7843 0.7050 0.5331 0.5331 0.4424 0.4424 0.3686 0.2508 0.2508 0.1889
0.0989 0.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8813.58261390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.85230203
PAW double counting = 1642573.08724949 -1642160.74484295
entropy T*S EENTRO = -0.06245627
eigenvalues EBANDS = -1671.66600847
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -152.31341321 eV
energy without entropy = -152.25095694 energy(sigma->0) = -152.29259445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.3675859E+00 (-0.4416912E+00)
number of electron 167.9999954 magnetization
augmentation part -0.6080717 magnetization
Broyden mixing:
rms(total) = 0.31367E+02 rms(broyden)= 0.31367E+02
rms(prec ) = 0.32641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3802
0.7842 0.5869 0.5869 0.5337 0.5337 0.4409 0.4409 0.2502 0.2502 0.1945
0.0989 0.1207 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8819.02791126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.06188241
PAW double counting = 1616672.02441721 -1616259.99543212
entropy T*S EENTRO = 0.02995103
eigenvalues EBANDS = -1665.84169147
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.94582734 eV
energy without entropy = -151.97577836 energy(sigma->0) = -151.95581101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.2908437E+03 (-0.3467510E+02)
number of electron 167.9999970 magnetization
augmentation part -0.9938298 magnetization
Broyden mixing:
rms(total) = 0.17903E+02 rms(broyden)= 0.17903E+02
rms(prec ) = 0.18860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5743
2.0616 0.8646 0.8646 0.7551 0.4555 0.4555 0.5093 0.5093 0.3675 0.3675
0.0989 0.2363 0.2363 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8933.02480343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.24478412
PAW double counting = 2049579.01579085 -2049163.05450563
entropy T*S EENTRO = -0.00697595
eigenvalues EBANDS = -1259.07933153
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 138.89791530 eV
energy without entropy = 138.90489125 energy(sigma->0) = 138.90024062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.4068917E+03 (-0.4017634E+02)
number of electron 167.9999958 magnetization
augmentation part -0.2477422 magnetization
Broyden mixing:
rms(total) = 0.30389E+02 rms(broyden)= 0.30389E+02
rms(prec ) = 0.31975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
1.4489 1.4489 0.7272 0.7272 0.8057 0.4468 0.4468 0.5207 0.5207 0.4246
0.4246 0.0989 0.2756 0.2339 0.2339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8861.63161918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.28316992
PAW double counting = 1460269.93912440 -1459862.68709097
entropy T*S EENTRO = 0.00793641
eigenvalues EBANDS = -1738.70824193
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -267.99376449 eV
energy without entropy = -268.00170089 energy(sigma->0) = -267.99640996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.4059449E+03 (-0.2076869E+03)
number of electron 167.9999930 magnetization
augmentation part 1.0427118 magnetization
Broyden mixing:
rms(total) = 0.12675E+02 rms(broyden)= 0.12674E+02
rms(prec ) = 0.12941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5675
1.5089 1.5089 0.7313 0.7313 0.7989 0.4531 0.4531 0.5284 0.5284 0.4172
0.4172 0.2729 0.2344 0.2344 0.0989 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9041.91360756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.59369099
PAW double counting = 2554398.25380183 -2553979.23854205
entropy T*S EENTRO = -0.00690456
eigenvalues EBANDS = -1151.54030019
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 137.95109533 eV
energy without entropy = 137.95799989 energy(sigma->0) = 137.95339685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1409163E+03 (-0.8960158E+02)
number of electron 167.9999902 magnetization
augmentation part 1.5498599 magnetization
Broyden mixing:
rms(total) = 0.28235E+02 rms(broyden)= 0.28235E+02
rms(prec ) = 0.28654E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5727
1.5489 1.5489 0.7417 0.7417 0.7378 0.5654 0.5654 0.4668 0.4668 0.3844
0.3844 0.3731 0.3731 0.0989 0.2338 0.2338 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9091.67141582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.45030840
PAW double counting = 2793477.91954217 -2793058.29368799
entropy T*S EENTRO = -0.01448944
eigenvalues EBANDS = -1242.15839061
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2.96517641 eV
energy without entropy = -2.95068697 energy(sigma->0) = -2.96034660
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1138172E+03 (-0.1997893E+02)
number of electron 167.9999884 magnetization
augmentation part 1.5039744 magnetization
Broyden mixing:
rms(total) = 0.34596E+02 rms(broyden)= 0.34596E+02
rms(prec ) = 0.35566E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5599
1.5302 1.5302 0.7325 0.7325 0.7081 0.6032 0.6032 0.4530 0.4530 0.4114
0.4114 0.4036 0.4036 0.0989 0.2332 0.2332 0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9133.54626484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.34445882
PAW double counting = 2832823.26016002 -2832404.40638138
entropy T*S EENTRO = 0.02240075
eigenvalues EBANDS = -1312.25970518
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -116.78237493 eV
energy without entropy = -116.80477569 energy(sigma->0) = -116.78984185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2003124E+03 (-0.1579216E+02)
number of electron 167.9999858 magnetization
augmentation part 1.0334851 magnetization
Broyden mixing:
rms(total) = 0.44140E+02 rms(broyden)= 0.44140E+02
rms(prec ) = 0.45852E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5498
1.4708 1.4708 0.7078 0.7078 0.6512 0.5349 0.5349 0.5667 0.5667 0.4424
0.4424 0.4343 0.4343 0.0989 0.3234 0.3234 0.2687 0.2337 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9173.34391240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.43150218
PAW double counting = 3087179.71564542 -3086760.77068340
entropy T*S EENTRO = -0.00582349
eigenvalues EBANDS = -1470.92447724
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -317.09479205 eV
energy without entropy = -317.08896857 energy(sigma->0) = -317.09285089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.5234398E+02 (-0.7753766E+01)
number of electron 167.9999863 magnetization
augmentation part 1.0887482 magnetization
Broyden mixing:
rms(total) = 0.47598E+02 rms(broyden)= 0.47598E+02
rms(prec ) = 0.49572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
1.4409 1.4409 0.6740 0.6740 0.6405 0.5869 0.5869 0.4998 0.4998 0.4653
0.4653 0.4447 0.4447 0.0989 0.3174 0.3174 0.2336 0.2336 0.2707 0.2707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9168.10391347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.43804367
PAW double counting = 3187248.17196590 -3186828.84021251
entropy T*S EENTRO = -0.00265097
eigenvalues EBANDS = -1527.90496440
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.43877491 eV
energy without entropy = -369.43612394 energy(sigma->0) = -369.43789125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6117403E+02 (-0.2825990E+01)
number of electron 167.9999856 magnetization
augmentation part 1.2226217 magnetization
Broyden mixing:
rms(total) = 0.47976E+02 rms(broyden)= 0.47976E+02
rms(prec ) = 0.49516E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
1.3789 1.3789 0.6089 0.6089 0.6702 0.6702 0.6784 0.6040 0.6040 0.4538
0.4538 0.4232 0.4232 0.3879 0.3879 0.0989 0.3107 0.3107 0.2335 0.2335
0.2594
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9138.30359439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.85464415
PAW double counting = 3213191.28424504 -3212771.93946204
entropy T*S EENTRO = 0.00382246
eigenvalues EBANDS = -1495.96735325
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -308.26474117 eV
energy without entropy = -308.26856363 energy(sigma->0) = -308.26601532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) : 0.3026696E+03 (-0.4330365E+02)
number of electron 167.9999908 magnetization
augmentation part 1.7062995 magnetization
Broyden mixing:
rms(total) = 0.35069E+02 rms(broyden)= 0.35069E+02
rms(prec ) = 0.35404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5433
1.0955 1.0955 0.9499 0.9499 0.6587 0.6587 0.6905 0.6905 0.6595 0.4446
0.4446 0.4779 0.4779 0.4287 0.4287 0.0989 0.3577 0.3577 0.2336 0.2336
0.2723 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9030.07781126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.29154429
PAW double counting = 2753662.18790246 -2753244.41686166
entropy T*S EENTRO = 0.00466223
eigenvalues EBANDS = -1301.38752889
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5.59513597 eV
energy without entropy = -5.59979819 energy(sigma->0) = -5.59669004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.8075615E+02 (-0.2828441E+02)
number of electron 167.9999919 magnetization
augmentation part 1.7694656 magnetization
Broyden mixing:
rms(total) = 0.20843E+02 rms(broyden)= 0.20843E+02
rms(prec ) = 0.20956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5684
1.2266 1.2266 0.8881 0.8881 0.9026 0.9026 0.6646 0.6646 0.6733 0.5321
0.5321 0.4429 0.4429 0.4307 0.4307 0.3816 0.3816 0.0989 0.3374 0.2335
0.2335 0.3010 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8908.50628870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.39117389
PAW double counting = 2258575.87524214 -2258161.81119926
entropy T*S EENTRO = -0.05116947
eigenvalues EBANDS = -1338.53970082
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 75.16101466 eV
energy without entropy = 75.21218413 energy(sigma->0) = 75.17807115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5183394E+02 (-0.2815287E+02)
number of electron 167.9999899 magnetization
augmentation part 0.6155841 magnetization
Broyden mixing:
rms(total) = 0.12985E+02 rms(broyden)= 0.12984E+02
rms(prec ) = 0.13832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5829
1.0624 1.0624 1.1004 1.1004 0.9865 0.9865 0.7440 0.5757 0.5757 0.6007
0.6007 0.4437 0.4437 0.4948 0.4948 0.4577 0.4577 0.0989 0.3510 0.3510
0.2336 0.2336 0.2817 0.2513
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8747.45286099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.94185072
PAW double counting = 1844411.80471575 -1844002.79367919
entropy T*S EENTRO = -0.03715325
eigenvalues EBANDS = -1546.93875157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 23.32707833 eV
energy without entropy = 23.36423159 energy(sigma->0) = 23.33946275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1802850E+03 (-0.3525390E+02)
number of electron 167.9999921 magnetization
augmentation part 2.6335373 magnetization
Broyden mixing:
rms(total) = 0.29950E+02 rms(broyden)= 0.29949E+02
rms(prec ) = 0.30173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
1.1005 1.1005 1.1664 1.1664 0.9183 0.9183 0.8921 0.5899 0.5899 0.4444
0.4444 0.5400 0.5400 0.5388 0.5388 0.4871 0.4871 0.0989 0.3558 0.3558
0.2336 0.2336 0.2807 0.2807 0.2560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8794.54817165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.37892604
PAW double counting = 2985486.28487281 -2985069.83837117
entropy T*S EENTRO = 0.04423994
eigenvalues EBANDS = -1679.08233535
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -156.95788251 eV
energy without entropy = -157.00212245 energy(sigma->0) = -156.97262916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.3639043E+03 (-0.8387766E+02)
number of electron 167.9999911 magnetization
augmentation part 3.3228942 magnetization
Broyden mixing:
rms(total) = 0.37467E+02 rms(broyden)= 0.37467E+02
rms(prec ) = 0.37668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5665
1.1075 1.1075 1.1875 1.1875 0.9079 0.9079 0.9028 0.5958 0.5958 0.4445
0.4445 0.5402 0.5402 0.5398 0.5398 0.4893 0.4893 0.3619 0.3619 0.0989
0.2812 0.2335 0.2335 0.2484 0.1914 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8776.69977188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.98340231
PAW double counting = 3179149.31000612 -3178720.28582432
entropy T*S EENTRO = 0.00869860
eigenvalues EBANDS = -2072.98167395
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -520.86220624 eV
energy without entropy = -520.87090484 energy(sigma->0) = -520.86510577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.1631453E+04 (-0.4519753E+03)
number of electron 167.9999907 magnetization
augmentation part 3.3275910 magnetization
Broyden mixing:
rms(total) = 0.47116E+02 rms(broyden)= 0.47106E+02
rms(prec ) = 0.47284E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5580
1.1142 1.1142 1.1833 1.1833 0.8886 0.8886 0.9296 0.6081 0.6081 0.4443
0.4443 0.5545 0.5545 0.5388 0.5388 0.4978 0.4978 0.0989 0.3637 0.3637
0.3173 0.3173 0.2336 0.2336 0.2823 0.2518 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8766.83869856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.03167613
PAW double counting = 3163964.05154060 -3163549.41333827
entropy T*S EENTRO = 0.00048406
eigenvalues EBANDS = -3699.94999938
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2152.31537855 eV
energy without entropy = -2152.31586261 energy(sigma->0) = -2152.31553991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1100
total energy-change (2. order) :-0.1367648E+05 (-0.7013479E+05)
number of electron 168.0004327 magnetization
augmentation part 1.0563404 magnetization
Broyden mixing:
rms(total) = 0.34018E+02 rms(broyden)= 0.34012E+02
rms(prec ) = 0.34216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5382
1.1150 1.1150 1.1873 1.1873 0.8886 0.8886 0.9132 0.6082 0.6082 0.4443
0.4443 0.5561 0.5561 0.5412 0.5412 0.4989 0.4989 0.3644 0.3644 0.0989
0.3125 0.3125 0.2336 0.2336 0.2823 0.2518 0.0099 0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8781.87015915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.40247428
PAW double counting = 3219172.11962187 -3218749.11548356
entropy T*S EENTRO = 0.01711369
eigenvalues EBANDS = -17370.15365125
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -15828.79712725 eV
energy without entropy = -15828.81424095 energy(sigma->0) = -15828.80283182
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1584113E+05 (-0.4895373E+03)
number of electron 167.9998660 magnetization
augmentation part 3.4273872 magnetization
Broyden mixing:
rms(total) = 0.38679E+02 rms(broyden)= 0.38674E+02
rms(prec ) = 0.38918E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5198
1.1130 1.1130 1.1566 1.1566 0.8926 0.8926 0.9307 0.6054 0.6054 0.4444
0.4444 0.5610 0.5610 0.5379 0.5379 0.4999 0.4999 0.3657 0.3657 0.3052
0.3052 0.0989 0.2336 0.2336 0.2823 0.2518 0.0454 0.0148 0.0192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8771.34078982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 42.81442083
PAW double counting = 3181847.66173018 -3181432.36711069
entropy T*S EENTRO = 0.00147182
eigenvalues EBANDS = -1531.23888025
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 12.33379893 eV
energy without entropy = 12.33232712 energy(sigma->0) = 12.33330833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.2146644E+03 (-0.1479853E+03)
number of electron 167.9999744 magnetization
augmentation part 2.9082061 magnetization
Broyden mixing:
rms(total) = 0.39998E+02 rms(broyden)= 0.39998E+02
rms(prec ) = 0.40255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5311
1.1513 1.1513 1.4223 1.4223 0.8612 0.8612 0.6237 0.6237 0.7861 0.6188
0.6188 0.4429 0.4429 0.5127 0.5127 0.4449 0.4449 0.4215 0.4215 0.3425
0.3425 0.0989 0.2336 0.2336 0.2913 0.2913 0.2528 0.0247 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8771.11282763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.08457144
PAW double counting = 3183615.89543980 -3183200.79664312
entropy T*S EENTRO = -0.00354185
eigenvalues EBANDS = -1746.20054039
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -202.33058488 eV
energy without entropy = -202.32704303 energy(sigma->0) = -202.32940426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2973807E+03 (-0.7182412E+02)
number of electron 168.0000422 magnetization
augmentation part 2.4231871 magnetization
Broyden mixing:
rms(total) = 0.32958E+02 rms(broyden)= 0.32956E+02
rms(prec ) = 0.33117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5326
1.1732 1.1732 1.4870 1.4870 0.8623 0.8623 0.6247 0.6247 0.6628 0.6628
0.4418 0.4418 0.5964 0.5567 0.5567 0.4491 0.4491 0.4587 0.4587 0.3887
0.3887 0.0989 0.2336 0.2336 0.2833 0.2528 0.2708 0.2708 0.0238 0.0150
0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8648.58948713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.33011981
PAW double counting = 2897447.30797466 -2897033.82108627
entropy T*S EENTRO = -0.02419724
eigenvalues EBANDS = -1569.95617640
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.05010429 eV
energy without entropy = 95.07430154 energy(sigma->0) = 95.05817004
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1028
total energy-change (2. order) :-0.2938681E+03 (-0.5090810E+02)
number of electron 167.9999611 magnetization
augmentation part 3.1022429 magnetization
Broyden mixing:
rms(total) = 0.25976E+02 rms(broyden)= 0.25975E+02
rms(prec ) = 0.26237E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5265
1.5587 1.5587 1.1782 1.1782 0.8671 0.8671 0.6239 0.6239 0.6724 0.6724
0.6291 0.4412 0.4412 0.4600 0.4600 0.5241 0.5241 0.4683 0.4683 0.3903
0.3903 0.0989 0.2827 0.2336 0.2336 0.2532 0.2613 0.2613 0.1640 0.0237
0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8577.60646863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.69297299
PAW double counting = 2601536.38535496 -2601125.19849515
entropy T*S EENTRO = 0.00057262
eigenvalues EBANDS = -1932.89487532
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -198.81798165 eV
energy without entropy = -198.81855427 energy(sigma->0) = -198.81817252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.3119443E+03 (-0.9669216E+02)
number of electron 167.9999969 magnetization
augmentation part 1.3205773 magnetization
Broyden mixing:
rms(total) = 0.21198E+02 rms(broyden)= 0.21197E+02
rms(prec ) = 0.21673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5112
1.5525 1.5525 1.1777 1.1777 0.8671 0.8671 0.6239 0.6239 0.6699 0.6699
0.6323 0.4413 0.4413 0.4611 0.4611 0.5317 0.5317 0.4656 0.4656 0.3899
0.3899 0.0989 0.2828 0.2336 0.2336 0.2532 0.2629 0.2629 0.1683 0.0237
0.0199 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8530.83954577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.00014688
PAW double counting = 2522984.16372930 -2522573.24218716
entropy T*S EENTRO = 0.00331169
eigenvalues EBANDS = -1667.76210776
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 113.12630406 eV
energy without entropy = 113.12299237 energy(sigma->0) = 113.12520016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1340
total energy-change (2. order) :-0.2796749E+03 (-0.4831743E+02)
number of electron 167.9998679 magnetization
augmentation part 2.8366411 magnetization
Broyden mixing:
rms(total) = 0.22450E+02 rms(broyden)= 0.22449E+02
rms(prec ) = 0.22791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4981
1.5415 1.5415 1.1774 1.1774 0.8673 0.8673 0.6240 0.6240 0.6735 0.6735
0.6352 0.4413 0.4413 0.5383 0.5383 0.4622 0.4622 0.4613 0.4613 0.3882
0.3882 0.2828 0.2336 0.2336 0.2530 0.2653 0.2653 0.0989 0.1054 0.1054
0.0465 0.0237 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8539.00688559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.92678370
PAW double counting = 2543941.42245077 -2543530.97595566
entropy T*S EENTRO = 0.01922445
eigenvalues EBANDS = -1938.73712616
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -166.54855162 eV
energy without entropy = -166.56777607 energy(sigma->0) = -166.55495977
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1075937E+01 (-0.1680540E+02)
number of electron 168.0000409 magnetization
augmentation part 2.9807459 magnetization
Broyden mixing:
rms(total) = 0.22707E+02 rms(broyden)= 0.22706E+02
rms(prec ) = 0.23069E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
1.5471 1.5471 1.1782 1.1782 0.8668 0.8668 0.6240 0.6240 0.6764 0.6764
0.6287 0.4413 0.4413 0.5269 0.5269 0.4627 0.4627 0.4642 0.4642 0.3853
0.3853 0.2824 0.2336 0.2336 0.2533 0.2563 0.2563 0.0989 0.1838 0.0583
0.0659 0.0659 0.0237 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8538.61048141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.97748970
PAW double counting = 2538439.28484457 -2538028.84058181
entropy T*S EENTRO = -0.03374372
eigenvalues EBANDS = -1940.20497307
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -167.62448887 eV
energy without entropy = -167.59074515 energy(sigma->0) = -167.61324096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.2623982E+02 (-0.3498033E+01)
number of electron 167.9999765 magnetization
augmentation part 3.1193643 magnetization
Broyden mixing:
rms(total) = 0.21910E+02 rms(broyden)= 0.21910E+02
rms(prec ) = 0.22331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4793
1.5583 1.5583 1.1782 1.1782 0.8668 0.8668 0.6241 0.6241 0.6754 0.6754
0.6246 0.4413 0.4413 0.5237 0.5237 0.4644 0.4644 0.4663 0.4663 0.3825
0.3825 0.0989 0.2528 0.2528 0.2813 0.2336 0.2336 0.2554 0.2431 0.1110
0.1110 0.0673 0.0673 0.0237 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8528.68191423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.00870394
PAW double counting = 2491622.96272468 -2491212.88222268
entropy T*S EENTRO = 0.01931626
eigenvalues EBANDS = -1976.09387010
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.86430527 eV
energy without entropy = -193.88362153 energy(sigma->0) = -193.87074402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.8639729E+00 (-0.5199465E+00)
number of electron 167.9999922 magnetization
augmentation part 3.1416340 magnetization
Broyden mixing:
rms(total) = 0.21441E+02 rms(broyden)= 0.21441E+02
rms(prec ) = 0.21875E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4778
1.4890 1.4890 1.1730 1.1730 0.8675 0.8675 0.6230 0.6230 0.6298 0.6298
0.5753 0.5753 0.5623 0.4412 0.4412 0.4778 0.4778 0.4699 0.4699 0.3746
0.3746 0.3335 0.2837 0.2336 0.2336 0.2526 0.2697 0.2697 0.0989 0.2214
0.1980 0.1980 0.1114 0.1114 0.0237 0.0150 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8527.48229215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.99324147
PAW double counting = 2484530.43229757 -2484120.33902048
entropy T*S EENTRO = 0.02521981
eigenvalues EBANDS = -1976.43273544
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -193.00033234 eV
energy without entropy = -193.02555215 energy(sigma->0) = -193.00873894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1275356E+03 (-0.1092876E+03)
number of electron 168.0000377 magnetization
augmentation part 2.8978513 magnetization
Broyden mixing:
rms(total) = 0.11137E+03 rms(broyden)= 0.11137E+03
rms(prec ) = 0.11144E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
1.4870 1.4870 1.1729 1.1729 0.8676 0.8676 0.6229 0.6229 0.6292 0.6292
0.5797 0.5797 0.5626 0.4412 0.4412 0.4775 0.4775 0.4690 0.4690 0.3750
0.3750 0.3299 0.2836 0.2336 0.2336 0.2526 0.2685 0.2685 0.0989 0.2236
0.1999 0.1999 0.1116 0.1116 0.0217 0.0237 0.0003 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8536.74912798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.78271988
PAW double counting = 2484867.19365884 -2484464.54177691
entropy T*S EENTRO = -0.02673793
eigenvalues EBANDS = -2086.99762583
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -320.53593306 eV
energy without entropy = -320.50919513 energy(sigma->0) = -320.52702042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1999884E+04 (-0.6691701E+03)
number of electron 168.0008394 magnetization
augmentation part 3.7549118 magnetization
Broyden mixing:
rms(total) = 0.25629E+02 rms(broyden)= 0.25625E+02
rms(prec ) = 0.25957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4535
1.4867 1.4867 1.1727 1.1727 0.8675 0.8675 0.6230 0.6230 0.6284 0.6284
0.5797 0.5797 0.5617 0.4412 0.4412 0.4769 0.4769 0.4692 0.4692 0.3752
0.3752 0.3296 0.2836 0.2336 0.2336 0.2527 0.2688 0.2688 0.2226 0.0989
0.2007 0.2007 0.1117 0.1117 0.0217 0.0237 0.0150 0.0012 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8539.37324769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.00480268
PAW double counting = 2480327.09535115 -2479917.54166273
entropy T*S EENTRO = 0.00192840
eigenvalues EBANDS = -4091.41028192
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2320.42015323 eV
energy without entropy = -2320.42208164 energy(sigma->0) = -2320.42079604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) : 0.2141409E+04 (-0.2113152E+03)
number of electron 168.0003633 magnetization
augmentation part 3.1864178 magnetization
Broyden mixing:
rms(total) = 0.15013E+02 rms(broyden)= 0.15010E+02
rms(prec ) = 0.15788E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4577
1.4230 1.4230 1.1746 1.1746 0.8710 0.8710 0.6245 0.6245 0.6396 0.5596
0.5596 0.5647 0.5647 0.5491 0.5491 0.3986 0.4414 0.4414 0.4571 0.4571
0.3857 0.3857 0.2956 0.2956 0.2970 0.2857 0.2336 0.2336 0.2530 0.2478
0.2478 0.0989 0.2003 0.2003 0.1092 0.1092 0.0217 0.0237 0.0015 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8462.18574070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.45606529
PAW double counting = 2088847.63969222 -2088440.89438432
entropy T*S EENTRO = -0.03508295
eigenvalues EBANDS = -2025.79498560
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -179.01147920 eV
energy without entropy = -178.97639625 energy(sigma->0) = -178.99978488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.9681911E+01 (-0.6385242E+01)
number of electron 168.0001039 magnetization
augmentation part 3.0930076 magnetization
Broyden mixing:
rms(total) = 0.16447E+02 rms(broyden)= 0.16446E+02
rms(prec ) = 0.17065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
1.4217 1.4217 1.1746 1.1746 0.8719 0.8719 0.6253 0.6253 0.4717 0.6316
0.5890 0.5890 0.5448 0.5448 0.5288 0.5288 0.4413 0.4413 0.4607 0.4607
0.3863 0.3863 0.2899 0.2899 0.3077 0.2846 0.2336 0.2336 0.2528 0.2602
0.2602 0.0989 0.2132 0.2132 0.1093 0.1093 0.1198 0.0217 0.0237 0.0150
0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8495.23694809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.75226075
PAW double counting = 2260902.48719375 -2260494.54389588
entropy T*S EENTRO = 0.01142822
eigenvalues EBANDS = -1983.60256356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -169.32956793 eV
energy without entropy = -169.34099616 energy(sigma->0) = -169.33337734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1023178E+04 (-0.3405573E+03)
number of electron 167.9999298 magnetization
augmentation part 3.3756811 magnetization
Broyden mixing:
rms(total) = 0.26343E+02 rms(broyden)= 0.26335E+02
rms(prec ) = 0.26684E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4506
1.4184 1.4184 1.1733 1.1733 0.8720 0.8720 0.5667 0.6257 0.6257 0.6127
0.5943 0.5943 0.5242 0.5242 0.5478 0.5478 0.4407 0.4407 0.4584 0.4584
0.3848 0.3848 0.2874 0.2874 0.3003 0.2851 0.2336 0.2336 0.2531 0.2427
0.2427 0.0989 0.2349 0.2349 0.2256 0.2256 0.1095 0.1095 0.0217 0.0015
0.0237 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8517.67305986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.68288325
PAW double counting = 2333657.13214232 -2333249.25763569
entropy T*S EENTRO = 0.03369430
eigenvalues EBANDS = -2984.22888356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1192.50790238 eV
energy without entropy = -1192.54159667 energy(sigma->0) = -1192.51913381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.9433035E+03 (-0.1692406E+03)
number of electron 167.9999787 magnetization
augmentation part 3.1657582 magnetization
Broyden mixing:
rms(total) = 0.18505E+02 rms(broyden)= 0.18497E+02
rms(prec ) = 0.18972E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4667
1.4155 1.4155 1.1748 1.1748 0.9940 0.8743 0.8743 0.6247 0.6247 0.6703
0.5972 0.5972 0.5478 0.5478 0.5092 0.5092 0.4416 0.4416 0.4135 0.4135
0.4459 0.4459 0.3832 0.3832 0.3297 0.3297 0.2651 0.2651 0.2881 0.2881
0.2336 0.2336 0.2528 0.0989 0.2303 0.2303 0.2213 0.1096 0.1096 0.0237
0.0150 0.0015 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8534.56281933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.64782221
PAW double counting = 2368802.31660109 -2368393.63239135
entropy T*S EENTRO = -0.00041272
eigenvalues EBANDS = -2024.77617381
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -249.20441704 eV
energy without entropy = -249.20400432 energy(sigma->0) = -249.20427947
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.2659621E+03 (-0.2772789E+02)
number of electron 168.0000640 magnetization
augmentation part 2.9144756 magnetization
Broyden mixing:
rms(total) = 0.19161E+02 rms(broyden)= 0.19160E+02
rms(prec ) = 0.19570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4665
1.4456 1.4456 1.1746 1.1746 0.8727 0.8727 0.6220 0.6220 0.6293 0.6293
0.6876 0.6425 0.6425 0.5537 0.5537 0.4690 0.4690 0.4427 0.4427 0.4581
0.4581 0.4435 0.4435 0.3776 0.3776 0.3463 0.3463 0.2309 0.2309 0.2648
0.2648 0.0989 0.2336 0.2336 0.2794 0.2636 0.2560 0.2434 0.1096 0.1096
0.0237 0.0150 0.0015 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8563.16924387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.20157087
PAW double counting = 2400205.63602220 -2399796.29409359
entropy T*S EENTRO = -0.03894713
eigenvalues EBANDS = -1730.38059360
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 16.75767176 eV
energy without entropy = 16.79661889 energy(sigma->0) = 16.77065414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.9864271E+02 (-0.6414499E+01)
number of electron 167.9999916 magnetization
augmentation part 2.9570632 magnetization
Broyden mixing:
rms(total) = 0.19419E+02 rms(broyden)= 0.19419E+02
rms(prec ) = 0.19848E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4473
2.3088 1.9407 0.7205 0.7205 0.6187 0.6187 0.4789 0.4789 0.6646 0.6646
0.5961 0.5961 0.5353 0.5353 0.3570 0.3570 0.4246 0.4246 0.4719 0.4146
0.4146 0.4083 0.3851 0.3851 0.1714 0.1714 0.1358 0.2936 0.2936 0.0234
0.0234 0.0242 0.0153 0.0016 0.0636 0.1327 0.2861 0.2519 0.2519 0.2303
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8556.65444163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.24595356
PAW double counting = 2394180.68993891 -2393771.62286186
entropy T*S EENTRO = -0.02439420
eigenvalues EBANDS = -1835.32219450
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81.88504285 eV
energy without entropy = -81.86064865 energy(sigma->0) = -81.87691145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.5798255E+03 (-0.2283804E+03)
number of electron 168.0002589 magnetization
augmentation part -1.0244138 magnetization
Broyden mixing:
rms(total) = 0.20457E+02 rms(broyden)= 0.20454E+02
rms(prec ) = 0.22769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4428
2.2647 1.9497 0.7741 0.7741 0.5977 0.5977 0.4677 0.4677 0.6538 0.6538
0.6007 0.6007 0.5492 0.5492 0.3314 0.3314 0.4161 0.4161 0.5216 0.5216
0.1768 0.1768 0.1232 0.4009 0.4009 0.2890 0.2890 0.0501 0.0501 0.0240
0.0153 0.0016 0.0461 0.1250 0.3205 0.3205 0.2833 0.2808 0.2808 0.2310
0.2310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8226.42563294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.27074700
PAW double counting = 1280161.26131010 -1279769.35618971
entropy T*S EENTRO = -0.02239353
eigenvalues EBANDS = -2738.24132749
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -661.71052969 eV
energy without entropy = -661.68813617 energy(sigma->0) = -661.70306518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5574316E+02 (-0.1260709E+02)
number of electron 168.0001830 magnetization
augmentation part -0.1506679 magnetization
Broyden mixing:
rms(total) = 0.35721E+02 rms(broyden)= 0.35721E+02
rms(prec ) = 0.37002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4420
2.1000 1.9437 0.7553 0.7553 0.4864 0.4864 0.5900 0.5900 0.6779 0.6779
0.6680 0.6012 0.6012 0.5460 0.5460 0.3805 0.3805 0.4504 0.4504 0.4815
0.4017 0.4017 0.1895 0.1895 0.1211 0.2682 0.2682 0.3269 0.3269 0.2837
0.2837 0.0486 0.0486 0.0240 0.0153 0.0016 0.0454 0.1261 0.2850 0.2529
0.2529 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8195.93157818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.12598474
PAW double counting = 1231768.13139552 -1231373.63850491
entropy T*S EENTRO = -0.00951816
eigenvalues EBANDS = -2826.93442244
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -717.45368657 eV
energy without entropy = -717.44416841 energy(sigma->0) = -717.45051385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.3750819E+02 (-0.5012359E+01)
number of electron 167.9998565 magnetization
augmentation part -1.7112970 magnetization
Broyden mixing:
rms(total) = 0.48532E+02 rms(broyden)= 0.48531E+02
rms(prec ) = 0.49678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4380
2.0956 1.9550 0.7332 0.7332 0.7683 0.7683 0.5924 0.5924 0.4617 0.4617
0.6819 0.6819 0.3473 0.5418 0.5418 0.4865 0.4865 0.4053 0.4053 0.4666
0.4666 0.3891 0.3891 0.3503 0.3503 0.2345 0.2345 0.1397 0.1397 0.1690
0.1690 0.2862 0.2600 0.2600 0.2405 0.2405 0.1107 0.1107 0.0208 0.0208
0.0017 0.0156 0.0283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8296.33287678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.14285558
PAW double counting = 1159672.75328037 -1159280.14521632
entropy T*S EENTRO = 0.00429402
eigenvalues EBANDS = -2765.18716806
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -754.96187432 eV
energy without entropy = -754.96616834 energy(sigma->0) = -754.96330566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.2458231E+02 (-0.2600054E+01)
number of electron 167.9999702 magnetization
augmentation part -1.8312689 magnetization
Broyden mixing:
rms(total) = 0.53200E+02 rms(broyden)= 0.53200E+02
rms(prec ) = 0.54235E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4326
2.1251 1.9044 0.5997 0.7290 0.7290 0.5895 0.5895 0.6991 0.6991 0.7086
0.7086 0.3768 0.3768 0.5608 0.5608 0.2321 0.4773 0.4773 0.4036 0.4036
0.4677 0.4677 0.3924 0.3924 0.3582 0.3582 0.2523 0.2523 0.1951 0.1951
0.2885 0.2625 0.2625 0.2359 0.2359 0.1617 0.0727 0.0727 0.0476 0.0282
0.0335 0.0335 0.0016 0.0152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8319.33277823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.59210951
PAW double counting = 1160091.85202890 -1159699.01832985
entropy T*S EENTRO = -0.01104682
eigenvalues EBANDS = -2718.26450487
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -730.37956448 eV
energy without entropy = -730.36851766 energy(sigma->0) = -730.37588221
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1396
total energy-change (2. order) : 0.1908323E+02 (-0.6069607E+01)
number of electron 168.0000120 magnetization
augmentation part -1.4841036 magnetization
Broyden mixing:
rms(total) = 0.54900E+02 rms(broyden)= 0.54900E+02
rms(prec ) = 0.55994E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4248
2.0799 2.0272 0.8301 0.8301 0.8509 0.8509 0.5099 0.4732 0.4732 0.5365
0.5365 0.2537 0.5304 0.5304 0.4795 0.4795 0.3669 0.3669 0.4232 0.4232
0.2071 0.2071 0.3341 0.3341 0.2054 0.2054 0.2690 0.2690 0.2768 0.2201
0.2201 0.0998 0.0998 0.0809 0.0296 0.0232 0.0232 0.0190 0.0153 0.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8324.77779340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.57419781
PAW double counting = 1169769.12673307 -1169376.05310073
entropy T*S EENTRO = -0.00104474
eigenvalues EBANDS = -2693.96828013
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -711.29633125 eV
energy without entropy = -711.29528651 energy(sigma->0) = -711.29598300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1043988E+03 (-0.1511615E+01)
number of electron 168.0003118 magnetization
augmentation part -1.2044273 magnetization
Broyden mixing:
rms(total) = 0.47092E+02 rms(broyden)= 0.47091E+02
rms(prec ) = 0.48102E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4202
2.0769 2.0352 0.8477 0.8477 0.8460 0.8460 0.5261 0.5261 0.4581 0.4581
0.3862 0.3862 0.5377 0.5377 0.4887 0.4887 0.3669 0.3669 0.3983 0.3693
0.3693 0.3347 0.3347 0.2260 0.2260 0.2439 0.2439 0.2485 0.2485 0.2105
0.2105 0.1434 0.1434 0.0586 0.0586 0.0352 0.0352 0.0224 0.0018 0.0146
0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8360.49406184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.36487064
PAW double counting = 1256069.83576470 -1255676.58240615
entropy T*S EENTRO = 0.00878717
eigenvalues EBANDS = -2552.83347461
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -606.89756323 eV
energy without entropy = -606.90635040 energy(sigma->0) = -606.90049229
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.2789117E+02 (-0.7118993E+00)
number of electron 168.0000875 magnetization
augmentation part -1.7151568 magnetization
Broyden mixing:
rms(total) = 0.44288E+02 rms(broyden)= 0.44288E+02
rms(prec ) = 0.45401E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4251
2.1143 2.0640 0.8720 0.8720 0.8467 0.8467 0.4717 0.4717 0.5161 0.5161
0.4155 0.4155 0.5479 0.5479 0.4839 0.4839 0.2694 0.2694 0.3958 0.3958
0.4188 0.4188 0.3552 0.3552 0.2681 0.2681 0.2754 0.2754 0.1602 0.1602
0.2545 0.2193 0.2193 0.0983 0.0769 0.0769 0.0376 0.0376 0.0228 0.0239
0.0147 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8387.85638317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.85119351
PAW double counting = 1277368.69168254 -1276975.77830759
entropy T*S EENTRO = 0.01871774
eigenvalues EBANDS = -2497.73625597
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -579.00639607 eV
energy without entropy = -579.02511381 energy(sigma->0) = -579.01263532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) : 0.8191996E+01 (-0.1001188E+01)
number of electron 168.0000638 magnetization
augmentation part -1.2456812 magnetization
Broyden mixing:
rms(total) = 0.42366E+02 rms(broyden)= 0.42366E+02
rms(prec ) = 0.43457E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4480
2.2470 2.0691 0.9703 0.9703 0.8747 0.8747 0.5039 0.6595 0.6595 0.4337
0.4763 0.4763 0.5770 0.5770 0.2969 0.2969 0.3506 0.3506 0.3506 0.3506
0.4723 0.4723 0.4037 0.4037 0.4245 0.4245 0.1692 0.1692 0.2851 0.2851
0.2711 0.2711 0.2110 0.2110 0.1196 0.0864 0.0864 0.0335 0.0335 0.0235
0.0247 0.0145 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8401.57058512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.29607711
PAW double counting = 1296910.19306502 -1296517.50664242
entropy T*S EENTRO = 0.02972036
eigenvalues EBANDS = -2476.05899237
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.81440055 eV
energy without entropy = -570.84412091 energy(sigma->0) = -570.82430733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.1161427E+03 (-0.5417107E+01)
number of electron 168.0003729 magnetization
augmentation part -0.8491927 magnetization
Broyden mixing:
rms(total) = 0.32551E+02 rms(broyden)= 0.32550E+02
rms(prec ) = 0.33645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
2.1676 1.9436 1.2135 1.2135 0.5585 0.8783 0.8783 0.6240 0.6240 0.4257
0.5958 0.5958 0.4361 0.4361 0.4572 0.4572 0.2617 0.2617 0.4964 0.4964
0.3458 0.3458 0.4022 0.4022 0.4200 0.4200 0.1816 0.1816 0.2882 0.2882
0.2387 0.2387 0.2528 0.2528 0.1020 0.1020 0.0821 0.0330 0.0330 0.0227
0.0244 0.0146 0.0017 0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8484.40623119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.02621208
PAW double counting = 1443381.48049288 -1442987.40614995
entropy T*S EENTRO = 0.00408638
eigenvalues EBANDS = -2280.17304911
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.67168204 eV
energy without entropy = -454.67576842 energy(sigma->0) = -454.67304417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.9034197E+01 (-0.4232263E+01)
number of electron 168.0000148 magnetization
augmentation part -1.0253602 magnetization
Broyden mixing:
rms(total) = 0.30498E+02 rms(broyden)= 0.30498E+02
rms(prec ) = 0.31639E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4462
2.0859 2.0859 0.9204 0.9204 0.9969 0.9969 0.7270 0.7270 0.5163 0.5163
0.3693 0.3693 0.5552 0.4195 0.4195 0.4672 0.4196 0.4196 0.4177 0.4177
0.3277 0.3277 0.2122 0.2122 0.1654 0.1654 0.2922 0.2922 0.2261 0.2261
0.2162 0.1352 0.1352 0.0343 0.0343 0.0194 0.0194 0.0145 0.0019 0.0221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8559.48372396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.06950319
PAW double counting = 1510098.36724410 -1509703.27367178
entropy T*S EENTRO = -0.03323580
eigenvalues EBANDS = -2218.15495163
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.70587901 eV
energy without entropy = -463.67264321 energy(sigma->0) = -463.69480041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2895909E+03 (-0.1061738E+03)
number of electron 168.0093102 magnetization
augmentation part 0.0551872 magnetization
Broyden mixing:
rms(total) = 0.16317E+02 rms(broyden)= 0.16317E+02
rms(prec ) = 0.17381E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4598
2.1861 1.9763 1.2674 0.8998 0.8998 1.0014 1.0014 0.4962 0.4962 0.7183
0.7183 0.4052 0.4052 0.5315 0.5315 0.4137 0.4137 0.4790 0.4059 0.4059
0.3777 0.3777 0.2132 0.2132 0.1397 0.1397 0.2706 0.2706 0.2358 0.1543
0.1543 0.1707 0.1321 0.1321 0.0694 0.0436 0.0436 0.0253 0.0014 0.0104
0.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8676.26776783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.17441629
PAW double counting = 1937200.59321281 -1936795.45820376
entropy T*S EENTRO = 0.00924334
eigenvalues EBANDS = -1814.96884129
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -174.11498358 eV
energy without entropy = -174.12422692 energy(sigma->0) = -174.11806470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.6010043E+02 (-0.4942037E+02)
number of electron 168.0008111 magnetization
augmentation part 0.4200695 magnetization
Broyden mixing:
rms(total) = 0.13720E+02 rms(broyden)= 0.13719E+02
rms(prec ) = 0.14721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4744
2.2489 1.8163 1.6949 1.0321 1.0321 0.8998 0.8998 0.4753 0.4753 0.7414
0.7414 0.3936 0.3936 0.5445 0.5445 0.4273 0.4273 0.4783 0.4783 0.3993
0.3993 0.1724 0.1724 0.3943 0.3943 0.2050 0.2050 0.2189 0.2189 0.2546
0.2546 0.2479 0.2040 0.1282 0.1282 0.0427 0.0427 0.0321 0.0321 0.0014
0.0096 0.0228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8754.66030548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.87057657
PAW double counting = 2156427.03594071 -2156019.99719966
entropy T*S EENTRO = -0.03312053
eigenvalues EBANDS = -1801.23426124
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -234.21541277 eV
energy without entropy = -234.18229224 energy(sigma->0) = -234.20437259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1128706E+03 (-0.1894357E+02)
number of electron 168.0017935 magnetization
augmentation part 0.1807895 magnetization
Broyden mixing:
rms(total) = 0.14036E+02 rms(broyden)= 0.14035E+02
rms(prec ) = 0.15429E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4840
2.2409 2.1768 1.7099 1.0764 1.0764 0.8190 0.8190 0.4413 0.8397 0.8397
0.3402 0.4144 0.4144 0.2162 0.2162 0.4438 0.4438 0.5063 0.5063 0.5105
0.5105 0.4581 0.4581 0.3949 0.3949 0.2556 0.2556 0.1507 0.1507 0.0365
0.0365 0.0229 0.0102 0.0014 0.0324 0.0324 0.2734 0.2734 0.1684 0.1684
0.2394 0.2394 0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8607.83683367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.53693454
PAW double counting = 2147722.28610507 -2147314.38539696
entropy T*S EENTRO = -0.01376742
eigenvalues EBANDS = -2057.47598869
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -347.08599025 eV
energy without entropy = -347.07222284 energy(sigma->0) = -347.08140112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.1145092E+05 (-0.4851374E+04)
number of electron 168.0027086 magnetization
augmentation part 0.4787639 magnetization
Broyden mixing:
rms(total) = 0.30352E+02 rms(broyden)= 0.30331E+02
rms(prec ) = 0.31038E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4756
2.2284 2.2284 1.7094 1.0387 1.0387 0.7808 0.7808 0.8629 0.8629 0.4895
0.3253 0.4159 0.4159 0.4748 0.4748 0.5206 0.5206 0.2311 0.2311 0.4830
0.4830 0.4547 0.4547 0.3939 0.3939 0.2639 0.2639 0.1510 0.1510 0.2700
0.2700 0.2728 0.2019 0.2019 0.2198 0.1653 0.0345 0.0345 0.0388 0.0388
0.0220 0.0227 0.0103 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8570.88773821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.39486230
PAW double counting = 2219918.06415870 -2219499.10386053
entropy T*S EENTRO = 0.00500373
eigenvalues EBANDS = -13559.28459801
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11798.00921514 eV
energy without entropy = -11798.01421886 energy(sigma->0) = -11798.01088305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.1160523E+05 (-0.8028617E+03)
number of electron 168.0000524 magnetization
augmentation part -0.8363353 magnetization
Broyden mixing:
rms(total) = 0.14600E+02 rms(broyden)= 0.14581E+02
rms(prec ) = 0.15939E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4784
2.4032 2.4032 1.7458 1.5189 0.7668 0.7668 0.7967 0.7967 0.6948 0.6948
0.6191 0.2830 0.2830 0.4875 0.4875 0.3906 0.3906 0.3517 0.3517 0.2956
0.2956 0.2894 0.2894 0.1982 0.1982 0.1490 0.1490 0.2255 0.1841 0.1841
0.1321 0.1321 0.0398 0.0318 0.0318 0.0266 0.0156 0.0079 0.0011 0.0279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8563.20034640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.64417572
PAW double counting = 2221698.37613835 -2221197.26754985
entropy T*S EENTRO = -0.02446426
eigenvalues EBANDS = -2046.10694980
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -192.77603937 eV
energy without entropy = -192.75157511 energy(sigma->0) = -192.76788462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1532
total energy-change (2. order) :-0.4258607E+05 (-0.1768574E+05)
number of electron 170.5484056 magnetization
augmentation part 1.2064984 magnetization
Broyden mixing:
rms(total) = 0.37435E+02 rms(broyden)= 0.37421E+02
rms(prec ) = 0.37975E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4660
2.3671 2.3671 1.7539 1.5041 0.7709 0.7709 0.8053 0.8053 0.6948 0.6948
0.3053 0.5892 0.2621 0.4899 0.4899 0.3946 0.3946 0.3531 0.3531 0.2941
0.2941 0.2954 0.2954 0.2034 0.2034 0.1507 0.1507 0.2241 0.1887 0.1887
0.1175 0.1175 0.0314 0.0314 0.0368 0.0368 0.0146 0.0142 0.0012 0.0248
0.0248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8473.12077150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.32757277
PAW double counting = 2035803.00156833 -2035390.00350558
entropy T*S EENTRO = 0.00677818
eigenvalues EBANDS = -44629.86415654
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42778.84955747 eV
energy without entropy = -42778.85633565 energy(sigma->0) = -42778.85181686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.4134766E+05 (-0.1723026E+04)
number of electron 173.0530271 magnetization
augmentation part -0.6005589 magnetization
Broyden mixing:
rms(total) = 0.11990E+02 rms(broyden)= 0.11957E+02
rms(prec ) = 0.13393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
2.3621 2.2693 1.7506 1.4866 0.7541 0.7541 0.8988 0.6829 0.6829 0.7028
0.7028 0.2847 0.2847 0.4646 0.4646 0.4210 0.4210 0.3523 0.3523 0.4066
0.3329 0.2903 0.2903 0.1986 0.1986 0.1583 0.1583 0.2196 0.2003 0.2003
0.1645 0.1645 0.1097 0.0317 0.0317 0.0319 0.0319 0.0154 0.0103 0.0011
0.0280 0.0280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8467.80703222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.33604126
PAW double counting = 2050180.06996747 -2049706.33971295
entropy T*S EENTRO = 0.01383538
eigenvalues EBANDS = -3355.26298238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1431.18692657 eV
energy without entropy = -1431.20076195 energy(sigma->0) = -1431.19153836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.4177756E+03 (-0.3252414E+03)
number of electron 176.8271744 magnetization
augmentation part 3.0678000 magnetization
Broyden mixing:
rms(total) = 0.16735E+02 rms(broyden)= 0.16719E+02
rms(prec ) = 0.18201E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4541
2.4402 2.1329 1.7524 1.4102 0.7769 0.7769 0.8677 0.6657 0.6657 0.6838
0.6838 0.2892 0.2892 0.4554 0.4554 0.4774 0.4774 0.4342 0.3473 0.3473
0.3325 0.2925 0.2925 0.2034 0.2034 0.1538 0.1538 0.2299 0.2299 0.2305
0.1518 0.1518 0.1624 0.0912 0.0312 0.0312 0.0336 0.0336 0.0154 0.0121
0.0012 0.0291 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8473.73901346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.70361791
PAW double counting = 1954705.41065390 -1954298.11185673
entropy T*S EENTRO = -0.01789954
eigenvalues EBANDS = -2867.45977168
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1013.41131272 eV
energy without entropy = -1013.39341318 energy(sigma->0) = -1013.40534621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1244
total energy-change (2. order) :-0.7377995E+03 ( 0.1953455E+03)
number of electron 172.3833870 magnetization
augmentation part 1.4642418 magnetization
Broyden mixing:
rms(total) = 0.14114E+02 rms(broyden)= 0.14113E+02
rms(prec ) = 0.15486E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
2.4201 2.1363 1.8094 1.4362 0.7578 0.7578 0.8670 0.6955 0.6955 0.7105
0.7105 0.2766 0.2766 0.4583 0.4583 0.4094 0.4094 0.3849 0.3849 0.4034
0.3304 0.3304 0.3356 0.2790 0.2790 0.1636 0.1636 0.1812 0.1812 0.1799
0.1799 0.2020 0.1497 0.1303 0.1303 0.0365 0.0298 0.0331 0.0331 0.0120
0.0120 0.0011 0.0287 0.0287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8502.17792492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.99381052
PAW double counting = 2011893.77669490 -2011486.47914392
entropy T*S EENTRO = -0.01341298
eigenvalues EBANDS = -3586.11374738
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1751.21076690 eV
energy without entropy = -1751.19735392 energy(sigma->0) = -1751.20629591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1779633E+04 (-0.1192415E+03)
number of electron 168.1756777 magnetization
augmentation part 1.5038589 magnetization
Broyden mixing:
rms(total) = 0.13032E+02 rms(broyden)= 0.13032E+02
rms(prec ) = 0.14431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4058
2.1027 1.6770 1.2543 0.9419 0.9419 0.7045 0.7045 0.7602 0.7602 0.5544
0.5544 0.4659 0.4659 0.4102 0.4102 0.2325 0.2325 0.2999 0.2999 0.2906
0.2906 0.1786 0.1786 0.2615 0.1125 0.1125 0.0714 0.2156 0.1523 0.1523
0.1341 0.1341 0.0321 0.0415 0.0308 0.0240 0.0240 0.0152 0.0005 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8490.59518656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.14492632
PAW double counting = 2002326.71314901 -2001919.01938083
entropy T*S EENTRO = -0.02076878
eigenvalues EBANDS = -5366.86989817
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3530.84420212 eV
energy without entropy = -3530.82343334 energy(sigma->0) = -3530.83727919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.3669557E+03 (-0.2776932E+03)
number of electron 166.2323798 magnetization
augmentation part 0.5182426 magnetization
Broyden mixing:
rms(total) = 0.18327E+02 rms(broyden)= 0.18326E+02
rms(prec ) = 0.18906E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3979
2.0994 1.6896 1.2523 0.9026 0.9026 0.7098 0.7098 0.7894 0.7894 0.5307
0.5307 0.4197 0.4197 0.4241 0.4241 0.2260 0.2260 0.3340 0.2925 0.2925
0.1582 0.1582 0.1786 0.1786 0.2740 0.2740 0.2457 0.0725 0.1419 0.1419
0.1403 0.1403 0.0446 0.0310 0.0503 0.0503 0.0311 0.0158 0.0146 0.0021
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8833.54464416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.29623303
PAW double counting = 2251323.70327799 -2250914.78103343
entropy T*S EENTRO = -0.00290883
eigenvalues EBANDS = -5386.27377719
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3897.79989570 eV
energy without entropy = -3897.79698688 energy(sigma->0) = -3897.79892609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.1772103E+06 (-0.2707317E+03)
number of electron 167.9133551 magnetization
augmentation part 1.5046174 magnetization
Broyden mixing:
rms(total) = 0.18432E+02 rms(broyden)= 0.18431E+02
rms(prec ) = 0.19049E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3964
2.1049 1.7024 1.2484 0.8932 0.8932 0.7434 0.7434 0.7860 0.7860 0.5844
0.2836 0.2836 0.4196 0.4196 0.4252 0.4252 0.3956 0.3696 0.2041 0.2041
0.2991 0.2991 0.1804 0.1804 0.2589 0.2589 0.0719 0.2496 0.0992 0.0992
0.1394 0.1394 0.1455 0.1455 0.0312 0.0405 0.0306 0.0205 0.0205 0.0007
0.0134 0.0092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8826.81412476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.68606004
PAW double counting = 2270556.89777843 -2270147.80151696
entropy T*S EENTRO = -0.00725304
eigenvalues EBANDS = -182598.85742259
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -181108.09352200 eV
energy without entropy = -181108.08626897 energy(sigma->0) = -181108.09110433
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1598218E+06 (-0.1317833E+03)
number of electron 168.3353871 magnetization
augmentation part 1.9244702 magnetization
Broyden mixing:
rms(total) = 0.18502E+02 rms(broyden)= 0.18492E+02
rms(prec ) = 0.19173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3953
2.1055 1.7022 1.2438 0.8930 0.8930 0.7361 0.7361 0.7874 0.7874 0.5962
0.2837 0.2837 0.4229 0.4229 0.4275 0.4275 0.3822 0.3822 0.2160 0.2160
0.2219 0.2219 0.2995 0.2995 0.2646 0.2646 0.2607 0.1581 0.1581 0.0716
0.1593 0.1473 0.1473 0.0976 0.0976 0.0381 0.0512 0.0314 0.0259 0.0146
0.0141 0.0028 0.0066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8848.74391067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.33172262
PAW double counting = 2231801.84475242 -2231392.90528785
entropy T*S EENTRO = -0.03186464
eigenvalues EBANDS = -22759.59720538
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -21286.29883663 eV
energy without entropy = -21286.26697199 energy(sigma->0) = -21286.28821509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.1885346E+05 (-0.1409754E+03)
number of electron 170.1761206 magnetization
augmentation part 0.9741548 magnetization
Broyden mixing:
rms(total) = 0.18839E+02 rms(broyden)= 0.18836E+02
rms(prec ) = 0.19426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3916
2.1116 1.7100 1.2241 0.8835 0.8835 0.7405 0.7405 0.7448 0.7448 0.6424
0.2626 0.2626 0.4350 0.4350 0.3908 0.3908 0.3906 0.3906 0.2225 0.2225
0.2896 0.2896 0.3094 0.3094 0.2581 0.2581 0.2603 0.1696 0.1696 0.1715
0.1715 0.1430 0.1430 0.0720 0.0720 0.0827 0.0646 0.0646 0.0325 0.0314
0.0172 0.0016 0.0137 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8841.19479842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.22694557
PAW double counting = 2224651.92188649 -2224242.94562765
entropy T*S EENTRO = 0.03380294
eigenvalues EBANDS = -3915.68640772
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2432.84124192 eV
energy without entropy = -2432.87504485 energy(sigma->0) = -2432.85250956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.2014012E+04 (-0.1727578E+03)
number of electron 163.9810980 magnetization
augmentation part 0.9880901 magnetization
Broyden mixing:
rms(total) = 0.19832E+02 rms(broyden)= 0.19830E+02
rms(prec ) = 0.20410E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4114
2.1081 1.7382 1.2152 1.2152 1.0224 1.0224 0.6355 0.6355 0.4026 0.4026
0.5530 0.5105 0.5105 0.3999 0.3999 0.4670 0.1847 0.1847 0.2733 0.2733
0.2703 0.2703 0.1877 0.1877 0.2338 0.1522 0.1522 0.0718 0.1948 0.1631
0.0828 0.0828 0.0999 0.0728 0.0131 0.0131 0.0072 0.0012 0.0217 0.0217
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8851.98608569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.40842606
PAW double counting = 2209278.49596146 -2208869.00582944
entropy T*S EENTRO = 0.00412339
eigenvalues EBANDS = -5923.57328455
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4446.85373190 eV
energy without entropy = -4446.85785529 energy(sigma->0) = -4446.85510636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) :-0.5963860E+03 (-0.2657549E+03)
number of electron 171.0899711 magnetization
augmentation part 1.6504190 magnetization
Broyden mixing:
rms(total) = 0.20023E+02 rms(broyden)= 0.20018E+02
rms(prec ) = 0.20829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
2.1010 1.7544 1.2722 1.2722 0.9930 0.9930 0.6342 0.6342 0.5964 0.3719
0.3719 0.5111 0.5111 0.4008 0.4008 0.4265 0.3028 0.3028 0.1849 0.1849
0.1239 0.1239 0.0798 0.2732 0.2732 0.1525 0.1525 0.2262 0.1930 0.1930
0.1955 0.1634 0.0399 0.1029 0.0920 0.0702 0.0121 0.0050 0.0013 0.0176
0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8841.31496790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.10023040
PAW double counting = 2185512.49374644 -2185102.19585667
entropy T*S EENTRO = -0.00210107
eigenvalues EBANDS = -6516.12370944
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5043.23970136 eV
energy without entropy = -5043.23760029 energy(sigma->0) = -5043.23900101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.1528164E+04 (-0.4654986E+04)
number of electron 165.0748023 magnetization
augmentation part 0.0870783 magnetization
Broyden mixing:
rms(total) = 0.19142E+02 rms(broyden)= 0.19137E+02
rms(prec ) = 0.19623E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3994
2.1043 1.7523 1.2724 1.2724 0.9830 0.9830 0.6343 0.6343 0.6068 0.5131
0.5131 0.3596 0.3596 0.3991 0.3991 0.4368 0.2801 0.2801 0.1991 0.1991
0.2701 0.2701 0.2404 0.2122 0.2122 0.0858 0.1292 0.1292 0.1511 0.1511
0.1706 0.1706 0.1120 0.0840 0.0840 0.0269 0.0269 0.0289 0.0206 0.0142
0.0034 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8854.26394754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.66787045
PAW double counting = 2184670.87588399 -2184260.24510182
entropy T*S EENTRO = -0.00397437
eigenvalues EBANDS = -8048.23747573
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6571.40378815 eV
energy without entropy = -6571.39981378 energy(sigma->0) = -6571.40246336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.3011542E+04 (-0.3710768E+03)
number of electron 160.8959240 magnetization
augmentation part -0.7887672 magnetization
Broyden mixing:
rms(total) = 0.19857E+02 rms(broyden)= 0.19856E+02
rms(prec ) = 0.20331E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
2.1509 1.7509 1.2553 1.2553 1.0150 1.0150 0.6236 0.6236 0.5920 0.4152
0.4152 0.5088 0.5088 0.3883 0.3883 0.4502 0.2336 0.2336 0.2787 0.2787
0.2665 0.2665 0.2464 0.2237 0.2237 0.1427 0.1427 0.1788 0.1614 0.1614
0.0694 0.1077 0.1077 0.0751 0.0751 0.0921 0.0641 0.0084 0.0101 0.0101
0.0214 0.0214 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8850.36701713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.67517000
PAW double counting = 2186448.62835637 -2186037.91394586
entropy T*S EENTRO = -0.03514191
eigenvalues EBANDS = -5026.65212784
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3559.86174951 eV
energy without entropy = -3559.82660760 energy(sigma->0) = -3559.85003554
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1561654E+06 (-0.6156538E+03)
number of electron 165.7618956 magnetization
augmentation part 0.7422533 magnetization
Broyden mixing:
rms(total) = 0.21909E+02 rms(broyden)= 0.21906E+02
rms(prec ) = 0.22783E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3914
2.1498 1.7263 1.2607 1.2607 1.0147 1.0147 0.6219 0.6219 0.4108 0.4108
0.5706 0.5049 0.5049 0.4178 0.4178 0.4681 0.2831 0.2831 0.2344 0.2344
0.2743 0.2743 0.1634 0.1634 0.2251 0.2251 0.1983 0.1983 0.1752 0.1752
0.0696 0.1171 0.1171 0.0464 0.0464 0.0909 0.0634 0.0634 0.0670 0.0094
0.0047 0.0013 0.0212 0.0212
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8830.63306627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.04975903
PAW double counting = 2106927.94360631 -2106514.44708937
entropy T*S EENTRO = 0.00426501
eigenvalues EBANDS = -161205.96765341
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -159725.24722182 eV
energy without entropy = -159725.25148683 energy(sigma->0) = -159725.24864349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1556613E+06 (-0.1898212E+03)
number of electron 161.0154529 magnetization
augmentation part -2.9397359 magnetization
Broyden mixing:
rms(total) = 0.19116E+02 rms(broyden)= 0.19104E+02
rms(prec ) = 0.19811E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4018
2.2617 1.8746 1.6311 1.1373 0.7866 0.7866 0.6958 0.5610 0.5610 0.5012
0.5012 0.3334 0.3334 0.3543 0.3543 0.4499 0.1694 0.1694 0.3080 0.1809
0.1809 0.2284 0.2284 0.2388 0.2388 0.1427 0.1427 0.1627 0.1627 0.0653
0.0653 0.0757 0.0757 0.0283 0.0392 0.0081 0.0047 0.0008 0.0091 0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8831.03471697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.83845922
PAW double counting = 2105796.70578513 -2105383.25683371
entropy T*S EENTRO = -0.00248780
eigenvalues EBANDS = -5555.01217259
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4063.95900984 eV
energy without entropy = -4063.95652204 energy(sigma->0) = -4063.95818057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) :-0.1853682E+05 (-0.1632222E+04)
number of electron 157.5986716 magnetization
augmentation part -2.9719929 magnetization
Broyden mixing:
rms(total) = 0.12654E+02 rms(broyden)= 0.12651E+02
rms(prec ) = 0.13167E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4069
2.2421 1.8739 1.5661 1.1413 0.7743 0.7743 0.6747 0.6747 0.6011 0.6011
0.4840 0.4840 0.3612 0.3612 0.2988 0.2988 0.3545 0.3545 0.1771 0.1771
0.2696 0.2696 0.2628 0.1441 0.1441 0.2064 0.2064 0.1805 0.1805 0.1466
0.0665 0.0665 0.0769 0.0769 0.0293 0.0388 0.0094 0.0052 0.0008 0.0080
0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8963.59498305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.31607320
PAW double counting = 1848876.15102059 -1848468.88689234
entropy T*S EENTRO = -0.01910083
eigenvalues EBANDS = -23944.54616366
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22600.77708921 eV
energy without entropy = -22600.75798839 energy(sigma->0) = -22600.77072227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.9031847E+04 (-0.7097953E+04)
number of electron 167.2457230 magnetization
augmentation part -5.1699462 magnetization
Broyden mixing:
rms(total) = 0.14088E+02 rms(broyden)= 0.14084E+02
rms(prec ) = 0.14840E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4079
2.2906 1.8757 1.5815 1.1915 0.8878 0.6722 0.6722 0.6128 0.5886 0.5886
0.4903 0.4903 0.3884 0.3884 0.4502 0.4502 0.2769 0.2769 0.3243 0.1764
0.1764 0.2573 0.2573 0.2293 0.2293 0.1534 0.1534 0.1689 0.1689 0.1459
0.1459 0.0653 0.0653 0.0680 0.0680 0.0263 0.0396 0.0077 0.0051 0.0011
0.0040 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9009.65908083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.95732583
PAW double counting = 1751086.99535263 -1750674.51126805
entropy T*S EENTRO = -0.02171115
eigenvalues EBANDS = -14864.49374697
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13568.93017165 eV
energy without entropy = -13568.90846050 energy(sigma->0) = -13568.92293460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1028549E+05 (-0.8007574E+02)
number of electron 160.5559820 magnetization
augmentation part -5.5391652 magnetization
Broyden mixing:
rms(total) = 0.11790E+02 rms(broyden)= 0.11787E+02
rms(prec ) = 0.12259E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4034
2.2783 1.8806 1.5693 1.1929 0.9004 0.6887 0.6887 0.7426 0.5669 0.5669
0.4790 0.4790 0.3824 0.3824 0.4222 0.4222 0.2760 0.2760 0.2972 0.2573
0.2573 0.2237 0.2237 0.1593 0.1593 0.2209 0.2209 0.1660 0.1660 0.1376
0.1376 0.1395 0.0640 0.0640 0.0771 0.0771 0.0240 0.0391 0.0080 0.0044
0.0009 0.0052 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9042.85249878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.51012139
PAW double counting = 1729740.24215803 -1729325.14021002
entropy T*S EENTRO = -0.02752234
eigenvalues EBANDS = -4570.97540164
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3283.44039648 eV
energy without entropy = -3283.41287415 energy(sigma->0) = -3283.43122237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4741170E+05 (-0.4361258E+05)
number of electron 163.3985629 magnetization
augmentation part -5.5705168 magnetization
Broyden mixing:
rms(total) = 0.11972E+02 rms(broyden)= 0.11971E+02
rms(prec ) = 0.12489E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3991
2.2797 1.8719 1.5862 1.2018 0.8997 0.7166 0.7166 0.6963 0.5263 0.5263
0.4745 0.4745 0.3677 0.3677 0.4617 0.4617 0.2959 0.2959 0.2788 0.2788
0.3220 0.2469 0.2469 0.1415 0.1415 0.2178 0.2178 0.1537 0.1537 0.1626
0.1626 0.1201 0.1201 0.0627 0.0627 0.0962 0.0276 0.0434 0.0434 0.0066
0.0066 0.0010 0.0023 0.0202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9047.27581069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.96207507
PAW double counting = 1726330.19720869 -1725914.00165958
entropy T*S EENTRO = 0.00111192
eigenvalues EBANDS = -51964.82879861
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50695.14291633 eV
energy without entropy = -50695.14402824 energy(sigma->0) = -50695.14328696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3885738E+05 (-0.7158464E+04)
number of electron 155.8514688 magnetization
augmentation part -4.8800360 magnetization
Broyden mixing:
rms(total) = 0.11835E+02 rms(broyden)= 0.11833E+02
rms(prec ) = 0.12188E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3967
2.2627 1.7534 1.5243 1.2205 0.7423 0.7423 0.5459 0.5459 0.5193 0.4873
0.4873 0.3134 0.3134 0.3346 0.3346 0.3734 0.3734 0.2115 0.2115 0.2371
0.2371 0.2482 0.2482 0.2156 0.2156 0.1751 0.1751 0.1545 0.1496 0.1158
0.1158 0.0374 0.0703 0.0703 0.0078 0.0044 0.0211 0.0211 0.0296 0.0218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9048.35569978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.94938413
PAW double counting = 1726004.38436056 -1725587.46950476
entropy T*S EENTRO = 0.01674497
eigenvalues EBANDS = -13113.09400492
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11837.76576292 eV
energy without entropy = -11837.78250790 energy(sigma->0) = -11837.77134458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.2507905E+05 (-0.3083375E+05)
number of electron 150.9087125 magnetization
augmentation part -4.4118240 magnetization
Broyden mixing:
rms(total) = 0.11778E+02 rms(broyden)= 0.11777E+02
rms(prec ) = 0.12077E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4037
2.2651 1.6886 1.6886 1.2231 0.7238 0.7238 0.6660 0.6660 0.5155 0.5155
0.5096 0.3285 0.3285 0.3499 0.3499 0.3435 0.3435 0.2011 0.2011 0.3296
0.2935 0.2935 0.2319 0.2319 0.1999 0.1999 0.1599 0.1599 0.1629 0.1165
0.1165 0.0376 0.1413 0.0067 0.0048 0.0205 0.0205 0.0237 0.0279 0.0704
0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9013.66634185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.98279402
PAW double counting = 1601826.70571956 -1601407.83351374
entropy T*S EENTRO = 0.02864541
eigenvalues EBANDS = -38211.83449592
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -36916.81423565 eV
energy without entropy = -36916.84288106 energy(sigma->0) = -36916.82378412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1018608E+05 (-0.4480163E+03)
number of electron 155.1888619 magnetization
augmentation part -5.2475590 magnetization
Broyden mixing:
rms(total) = 0.12026E+02 rms(broyden)= 0.12024E+02
rms(prec ) = 0.12494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4000
2.2694 1.6749 1.6749 1.2161 0.7466 0.7466 0.6955 0.6955 0.5058 0.4916
0.4916 0.3374 0.3374 0.3907 0.3907 0.3476 0.3476 0.1893 0.1893 0.2965
0.2229 0.2229 0.2612 0.2612 0.2366 0.2366 0.1811 0.1811 0.1904 0.1371
0.1371 0.1179 0.1179 0.0380 0.0631 0.0631 0.0067 0.0047 0.0153 0.0153
0.0299 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8956.88957684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 21.77987407
PAW double counting = 1482266.20061614 -1481844.67802061
entropy T*S EENTRO = 0.01416669
eigenvalues EBANDS = -48446.12025580
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47102.89023948 eV
energy without entropy = -47102.90440617 energy(sigma->0) = -47102.89496171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.2115595E+05 (-0.9614265E+04)
number of electron 154.2118406 magnetization
augmentation part -4.9480685 magnetization
Broyden mixing:
rms(total) = 0.12806E+02 rms(broyden)= 0.12806E+02
rms(prec ) = 0.13076E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4071
2.2678 1.7406 1.7406 1.3937 0.8420 0.8420 0.6569 0.6569 0.4677 0.4677
0.5181 0.4574 0.4574 0.3215 0.3215 0.3934 0.3934 0.1885 0.1885 0.2358
0.2358 0.2474 0.2474 0.2607 0.2607 0.2120 0.2120 0.1882 0.1882 0.1560
0.1560 0.0385 0.0968 0.0968 0.1064 0.0064 0.0046 0.0363 0.0363 0.0203
0.0203 0.0564 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8958.12808258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 29.71462806
PAW double counting = 1463222.00416477 -1462800.04317635
entropy T*S EENTRO = 0.02593065
eigenvalues EBANDS = -27297.31343159
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25946.93701017 eV
energy without entropy = -25946.96294083 energy(sigma->0) = -25946.94565372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1364
total energy-change (2. order) :-0.1732814E+06 (-0.1219048E+06)
number of electron 160.1857379 magnetization
augmentation part -4.3811804 magnetization
Broyden mixing:
rms(total) = 0.14363E+02 rms(broyden)= 0.14361E+02
rms(prec ) = 0.14726E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4020
2.2653 1.7421 1.7421 1.4030 0.8374 0.8374 0.6926 0.6926 0.4593 0.4593
0.5206 0.4647 0.4647 0.3074 0.3074 0.3506 0.3506 0.3478 0.2041 0.2041
0.2430 0.2430 0.2253 0.2253 0.2104 0.2104 0.2229 0.2229 0.2159 0.1521
0.1521 0.1089 0.1089 0.1114 0.1114 0.0380 0.0597 0.0597 0.0059 0.0047
0.0318 0.0318 0.0199 0.0199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8958.45002906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.40876192
PAW double counting = 1434090.74749267 -1433666.93590726
entropy T*S EENTRO = -0.04445431
eigenvalues EBANDS = -200577.87608093
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -199228.34726010 eV
energy without entropy = -199228.30280579 energy(sigma->0) = -199228.33244200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1106527E+06 (-0.1814334E+04)
number of electron 154.8492070 magnetization
augmentation part -4.5210335 magnetization
Broyden mixing:
rms(total) = 0.19088E+02 rms(broyden)= 0.19087E+02
rms(prec ) = 0.19247E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3904
2.2307 1.6669 1.5212 1.5212 0.9066 0.5535 0.5535 0.4164 0.4164 0.4651
0.4651 0.2953 0.2953 0.3989 0.3989 0.3625 0.3625 0.2367 0.2367 0.2697
0.2697 0.1924 0.1924 0.1981 0.1609 0.1609 0.1486 0.1439 0.0665 0.0665
0.0973 0.0973 0.0189 0.0189 0.0031 0.0138 0.0138 0.0423 0.0560 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8925.43942718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.64767133
PAW double counting = 1422619.26998565 -1422195.26461518
entropy T*S EENTRO = 0.01469694
eigenvalues EBANDS = -89969.66130314
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88575.63003471 eV
energy without entropy = -88575.64473166 energy(sigma->0) = -88575.63493369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) :-0.1392542E+06 (-0.1915431E+06)
number of electron 160.5048827 magnetization
augmentation part -5.1632381 magnetization
Broyden mixing:
rms(total) = 0.18232E+02 rms(broyden)= 0.18231E+02
rms(prec ) = 0.18563E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4003
2.2382 1.7680 1.5726 1.5726 0.9957 0.9483 0.4368 0.4368 0.5034 0.4172
0.4172 0.2862 0.2862 0.4008 0.4008 0.3092 0.3092 0.3086 0.3086 0.2184
0.2184 0.2370 0.2370 0.1605 0.1605 0.1818 0.1818 0.1779 0.0740 0.0740
0.1271 0.0966 0.0966 0.0207 0.0207 0.0033 0.0103 0.0120 0.0372 0.0750
0.0750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8872.90328452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 27.49813950
PAW double counting = 1362823.94069774 -1362393.70756092
entropy T*S EENTRO = 0.02625227
eigenvalues EBANDS = -229271.52929667
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227829.87209573 eV
energy without entropy = -227829.89834800 energy(sigma->0) = -227829.88084648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) : 0.1456573E+06 (-0.3705950E+05)
number of electron 160.4900224 magnetization
augmentation part -5.2640651 magnetization
Broyden mixing:
rms(total) = 0.15379E+02 rms(broyden)= 0.15378E+02
rms(prec ) = 0.15703E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3944
2.2351 1.7954 1.5318 1.5318 1.0135 0.8978 0.4287 0.4287 0.4952 0.4392
0.4392 0.4109 0.4109 0.3618 0.3618 0.2745 0.2745 0.3097 0.3097 0.2758
0.2758 0.1830 0.1830 0.1716 0.1716 0.1745 0.1745 0.1859 0.1499 0.0686
0.0686 0.1249 0.0220 0.0220 0.0878 0.0878 0.0034 0.0115 0.0115 0.0727
0.0424 0.0453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8904.69527511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.96722378
PAW double counting = 1430402.46630348 -1429972.55392567
entropy T*S EENTRO = -0.03691860
eigenvalues EBANDS = -83592.57119620
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82172.62083145 eV
energy without entropy = -82172.58391285 energy(sigma->0) = -82172.60852525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1771180E+06 (-0.6728354E+05)
number of electron 157.8419896 magnetization
augmentation part -4.4702744 magnetization
Broyden mixing:
rms(total) = 0.15568E+02 rms(broyden)= 0.15567E+02
rms(prec ) = 0.15802E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3887
2.2508 1.7923 1.5217 1.5217 1.0079 0.9034 0.4402 0.4402 0.4825 0.4365
0.4365 0.4510 0.4510 0.2998 0.2998 0.3024 0.3024 0.3305 0.3305 0.2702
0.2702 0.1906 0.1906 0.1871 0.1760 0.1760 0.1618 0.1618 0.1640 0.0540
0.0805 0.0805 0.0251 0.0251 0.1246 0.0883 0.0883 0.0034 0.0067 0.0156
0.0360 0.0686 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8901.64806555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.82152093
PAW double counting = 1418274.56125777 -1417844.77906111
entropy T*S EENTRO = -0.04743499
eigenvalues EBANDS = -260713.34199157
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -259290.63081766 eV
energy without entropy = -259290.58338267 energy(sigma->0) = -259290.61500599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.2497304E+06 (-0.2089925E+04)
number of electron 161.5150652 magnetization
augmentation part -5.8677243 magnetization
Broyden mixing:
rms(total) = 0.16969E+02 rms(broyden)= 0.16969E+02
rms(prec ) = 0.17399E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3821
2.2499 1.8370 1.5041 1.5041 1.0239 0.8558 0.4516 0.4516 0.4810 0.4745
0.4745 0.4389 0.4389 0.2833 0.2833 0.3137 0.3137 0.2894 0.2894 0.2770
0.2770 0.2154 0.2154 0.1994 0.1581 0.1581 0.1737 0.1737 0.0872 0.0872
0.1669 0.1118 0.1118 0.0817 0.0817 0.0352 0.0917 0.0100 0.0100 0.0033
0.0246 0.0246 0.0389 0.0389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8899.55139388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 32.12092693
PAW double counting = 1419639.75593582 -1419209.99537401
entropy T*S EENTRO = -0.04161116
eigenvalues EBANDS = -10979.29529684
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9560.20385627 eV
energy without entropy = -9560.16224510 energy(sigma->0) = -9560.18998588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.9893592E+05 (-0.8687998E+05)
number of electron 162.5306220 magnetization
augmentation part -5.4714530 magnetization
Broyden mixing:
rms(total) = 0.43361E+02 rms(broyden)= 0.43360E+02
rms(prec ) = 0.43505E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3316
1.8964 1.7269 1.2265 1.2265 0.6079 0.4573 0.4573 0.3701 0.3701 0.3919
0.3730 0.3730 0.2697 0.2697 0.2279 0.2279 0.2779 0.2563 0.2563 0.2340
0.2340 0.1845 0.1845 0.1083 0.1083 0.1495 0.1495 0.1246 0.1246 0.0397
0.0744 0.0744 0.0577 0.0577 0.0553 0.0081 0.0081 0.0033 0.0045 0.0145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8904.75804380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 40.12328310
PAW double counting = 1436740.51531905 -1436311.06729483
entropy T*S EENTRO = 0.00270845
eigenvalues EBANDS = -109917.74679629
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108496.12786746 eV
energy without entropy = -108496.13057591 energy(sigma->0) = -108496.12877028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.9642515E+05 (-0.6401281E+03)
number of electron 159.7701395 magnetization
augmentation part -5.4073369 magnetization
Broyden mixing:
rms(total) = 0.23051E+02 rms(broyden)= 0.23050E+02
rms(prec ) = 0.23587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3354
1.9418 1.7726 1.2562 1.2562 0.6232 0.5148 0.5148 0.4095 0.4095 0.3406
0.3406 0.3779 0.2346 0.2346 0.3086 0.3086 0.2828 0.2212 0.2212 0.2180
0.2180 0.1919 0.1919 0.1094 0.1094 0.1856 0.1474 0.1474 0.1345 0.1122
0.1122 0.0397 0.0533 0.0533 0.0595 0.0595 0.0084 0.0084 0.0038 0.0048
0.0149
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8753.44964861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 39.79854845
PAW double counting = 1400705.34614067 -1400271.48422785
entropy T*S EENTRO = -0.02956878
eigenvalues EBANDS = -13647.95754565
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -12070.97334490 eV
energy without entropy = -12070.94377612 energy(sigma->0) = -12070.96348864
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.3340416E+07 (-0.3315085E+07)
number of electron 165.9103699 magnetization
augmentation part -4.1445674 magnetization
Broyden mixing:
rms(total) = 0.27439E+02 rms(broyden)= 0.27437E+02
rms(prec ) = 0.27776E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3388
1.9941 1.6004 1.6004 1.1308 0.6138 0.5239 0.5239 0.4656 0.3586 0.3586
0.3881 0.3881 0.2811 0.2811 0.3043 0.3043 0.2256 0.2256 0.2734 0.2316
0.2316 0.2125 0.2125 0.1687 0.1687 0.1879 0.1073 0.1073 0.1236 0.1236
0.1335 0.0391 0.0788 0.0788 0.0502 0.0502 0.0402 0.0081 0.0081 0.0038
0.0045 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8790.01307132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 33.72786180
PAW double counting = 1443974.97913973 -1443541.08848658
entropy T*S EENTRO = 0.01870905
eigenvalues EBANDS = -3354021.68668158
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3352487.25957203 eV
energy without entropy = -3352487.27828108 energy(sigma->0) = -3352487.26580838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) : 0.3208128E+07 (-0.1382564E+06)
number of electron 157.8621484 magnetization
augmentation part -3.4538915 magnetization
Broyden mixing:
rms(total) = 0.26971E+02 rms(broyden)= 0.26970E+02
rms(prec ) = 0.27370E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
1.9950 1.6298 1.6298 1.1309 0.5489 0.5489 0.5624 0.4636 0.4003 0.4003
0.3089 0.3089 0.3359 0.3359 0.3108 0.3108 0.2429 0.2429 0.2739 0.2138
0.2138 0.2191 0.2191 0.2247 0.2247 0.1880 0.1096 0.1096 0.1252 0.1252
0.1198 0.1040 0.1040 0.0401 0.0602 0.0602 0.0483 0.0483 0.0084 0.0084
0.0038 0.0045 0.0168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8794.49601653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.43572422
PAW double counting = 1492069.87864264 -1491636.58459584
entropy T*S EENTRO = 0.00898349
eigenvalues EBANDS = -145901.88023471
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144358.83453986 eV
energy without entropy = -144358.84352335 energy(sigma->0) = -144358.83753436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.6115256E+05 (-0.7893350E+05)
number of electron 155.4153348 magnetization
augmentation part -2.6260238 magnetization
Broyden mixing:
rms(total) = 0.25105E+02 rms(broyden)= 0.25104E+02
rms(prec ) = 0.25589E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3344
2.0005 1.6301 1.6301 1.0934 0.5496 0.5496 0.5630 0.3726 0.3726 0.4437
0.3660 0.3660 0.3813 0.3813 0.2297 0.2297 0.3112 0.3112 0.3042 0.2196
0.2196 0.1519 0.1519 0.2142 0.2142 0.1505 0.1505 0.1778 0.1541 0.1541
0.0715 0.0715 0.1403 0.0976 0.0976 0.0312 0.0221 0.0469 0.0323 0.0323
0.0084 0.0084 0.0039 0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8780.91840443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.92753725
PAW double counting = 1519613.07519726 -1519178.98565798
entropy T*S EENTRO = -0.02631274
eigenvalues EBANDS = -84745.15302458
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83206.27770835 eV
energy without entropy = -83206.25139561 energy(sigma->0) = -83206.26893743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3482789E+07 (-0.2360247E+07)
number of electron 162.0625009 magnetization
augmentation part -1.9345379 magnetization
Broyden mixing:
rms(total) = 0.39344E+02 rms(broyden)= 0.39342E+02
rms(prec ) = 0.39653E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3028
1.6445 1.4774 1.1335 1.1335 0.5716 0.5716 0.3900 0.3900 0.4135 0.4135
0.2991 0.2991 0.3649 0.2403 0.2403 0.2587 0.2587 0.2068 0.2068 0.1389
0.1389 0.1732 0.1732 0.1466 0.1466 0.1090 0.1090 0.0728 0.0728 0.0417
0.0810 0.0553 0.0425 0.0295 0.0295 0.0052 0.0052 0.0044 0.0044 0.0177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8781.22518806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 23.95787131
PAW double counting = 1519455.43529402 -1519021.32799400
entropy T*S EENTRO = -0.01595918
eigenvalues EBANDS = -3567529.37504222
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3565995.74806125 eV
energy without entropy = -3565995.73210207 energy(sigma->0) = -3565995.74274153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1572886E+07 (-0.4997844E+07)
number of electron 161.5621161 magnetization
augmentation part -2.3815105 magnetization
Broyden mixing:
rms(total) = 0.25093E+02 rms(broyden)= 0.25088E+02
rms(prec ) = 0.25441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3035
1.6908 1.4702 1.1312 1.1312 0.6160 0.6160 0.4228 0.4228 0.3411 0.3411
0.4089 0.4089 0.1860 0.1860 0.2206 0.2206 0.2703 0.2703 0.2169 0.2169
0.2215 0.1856 0.1856 0.1680 0.1680 0.0712 0.1009 0.1009 0.0549 0.0549
0.0718 0.0718 0.0599 0.0438 0.0271 0.0271 0.0227 0.0022 0.0028 0.0069
0.0069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8799.77250842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 37.37274531
PAW double counting = 1486722.76648384 -1486291.19997760
entropy T*S EENTRO = -0.03006155
eigenvalues EBANDS = -5140407.92411055
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5138881.98447210 eV
energy without entropy = -5138881.95441055 energy(sigma->0) = -5138881.97445158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) : 0.5072467E+07 (-0.1396549E+05)
number of electron 159.1558359 magnetization
augmentation part -2.4294806 magnetization
Broyden mixing:
rms(total) = 0.26451E+02 rms(broyden)= 0.26448E+02
rms(prec ) = 0.26977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2991
1.6601 1.5353 1.1156 1.1156 0.6713 0.5070 0.5070 0.4229 0.4229 0.3317
0.3317 0.2829 0.2829 0.2598 0.2598 0.1980 0.1980 0.2437 0.2437 0.2309
0.2309 0.1808 0.1808 0.1552 0.1552 0.1245 0.1245 0.0686 0.0686 0.0351
0.0554 0.0554 0.0769 0.0453 0.0453 0.0641 0.0446 0.0142 0.0028 0.0007
0.0081 0.0061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8796.10064583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.03215708
PAW double counting = 1494556.32096025 -1494124.74907879
entropy T*S EENTRO = -0.00177730
eigenvalues EBANDS = -67943.18789856
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66414.88332627 eV
energy without entropy = -66414.88154897 energy(sigma->0) = -66414.88273384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) : 0.6252675E+05 (-0.3909278E+03)
number of electron 161.2525297 magnetization
augmentation part -2.9960542 magnetization
Broyden mixing:
rms(total) = 0.30211E+02 rms(broyden)= 0.30207E+02
rms(prec ) = 0.30759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2967
1.6658 1.5300 1.1159 1.1159 0.6830 0.5087 0.5087 0.4256 0.4256 0.2753
0.2753 0.2981 0.2981 0.3276 0.3276 0.1767 0.1767 0.2422 0.2422 0.2431
0.2431 0.1330 0.1330 0.1787 0.1787 0.1644 0.1325 0.1149 0.1149 0.0557
0.0557 0.0263 0.0784 0.0784 0.0427 0.0427 0.0500 0.0052 0.0052 0.0055
0.0055 0.0145 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8794.94830863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 31.04521569
PAW double counting = 1491174.09173843 -1490742.92118398
entropy T*S EENTRO = -0.02886594
eigenvalues EBANDS = -5412.17475987
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3888.13320743 eV
energy without entropy = -3888.10434149 energy(sigma->0) = -3888.12358545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.7560465E+06 (-0.6407904E+06)
number of electron 157.8801910 magnetization
augmentation part -1.3581584 magnetization
Broyden mixing:
rms(total) = 0.45091E+02 rms(broyden)= 0.45089E+02
rms(prec ) = 0.45368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2907
1.6638 1.5319 1.1266 1.1266 0.7002 0.4871 0.4871 0.4170 0.4170 0.3549
0.3549 0.2797 0.2797 0.2875 0.2875 0.2534 0.2534 0.2336 0.2336 0.1773
0.1773 0.1815 0.1815 0.1319 0.1319 0.1643 0.1288 0.1089 0.1089 0.0812
0.0812 0.0304 0.0444 0.0444 0.0541 0.0450 0.0450 0.0218 0.0368 0.0043
0.0043 0.0095 0.0095 0.0137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8809.80992599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.52042338
PAW double counting = 1489393.67623825 -1488961.71376078
entropy T*S EENTRO = 0.03743235
eigenvalues EBANDS = -761449.17687594
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759934.66351186 eV
energy without entropy = -759934.70094421 energy(sigma->0) = -759934.67598931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.7083190E+06 (-0.1229553E+04)
number of electron 160.8839022 magnetization
augmentation part -2.4524392 magnetization
Broyden mixing:
rms(total) = 0.25889E+02 rms(broyden)= 0.25885E+02
rms(prec ) = 0.26332E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
1.6601 1.0674 0.7231 0.5106 0.5106 0.4234 0.3278 0.3278 0.3571 0.3062
0.3062 0.2531 0.2531 0.2123 0.2123 0.1123 0.1944 0.1944 0.1192 0.1192
0.1461 0.1461 0.1547 0.1547 0.1251 0.1046 0.1046 0.1003 0.1000 0.0347
0.0561 0.0561 0.0384 0.0384 0.0347 0.0097 0.0097 0.0063 0.0063 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8810.17353782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 28.51856969
PAW double counting = 1487968.36594049 -1487536.24885951
entropy T*S EENTRO = -0.03202572
eigenvalues EBANDS = -53122.90353441
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51615.67049041 eV
energy without entropy = -51615.63846468 energy(sigma->0) = -51615.65981517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.4586363E+05 (-0.7418873E+03)
number of electron 161.8407832 magnetization
augmentation part -3.4302157 magnetization
Broyden mixing:
rms(total) = 0.27832E+02 rms(broyden)= 0.27831E+02
rms(prec ) = 0.28547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2461
1.6572 1.0638 0.7773 0.5175 0.5175 0.3935 0.3935 0.4561 0.3299 0.3299
0.2882 0.2813 0.2813 0.2289 0.2289 0.1986 0.1986 0.1343 0.1343 0.0967
0.1824 0.1301 0.1301 0.1421 0.1421 0.0927 0.0927 0.1253 0.1043 0.0989
0.0841 0.0841 0.0355 0.0376 0.0376 0.0332 0.0076 0.0076 0.0053 0.0053
0.0029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8886.40646054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 36.60375883
PAW double counting = 1614224.34374165 -1613798.33731525
entropy T*S EENTRO = -0.02662324
eigenvalues EBANDS = -7185.02042744
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5752.04036913 eV
energy without entropy = -5752.01374589 energy(sigma->0) = -5752.03149471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1173981E+08 (-0.8130970E+07)
number of electron 160.7183941 magnetization
augmentation part -2.3514352 magnetization
Broyden mixing:
rms(total) = 0.31101E+02 rms(broyden)= 0.31098E+02
rms(prec ) = 0.31525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
1.6565 1.0339 0.7431 0.5709 0.5709 0.4073 0.4073 0.4572 0.3373 0.3373
0.2883 0.2719 0.2719 0.1387 0.1387 0.2168 0.2168 0.1857 0.1857 0.0839
0.1829 0.1829 0.1531 0.1531 0.1400 0.1400 0.1011 0.1011 0.1285 0.0999
0.0999 0.0339 0.0595 0.0595 0.0389 0.0389 0.0328 0.0103 0.0103 0.0049
0.0049 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8884.80881445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 38.52735647
PAW double counting = 1651734.06924244 -1651305.08667037
entropy T*S EENTRO = -0.01541411
eigenvalues EBANDS = -11747005.69766596
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -11745566.20900910 eV
energy without entropy =-11745566.19359499 energy(sigma->0) =-11745566.20387106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.1148395E+08 (-0.5955690E+05)
number of electron 165.1071709 magnetization
augmentation part -2.0529836 magnetization
Broyden mixing:
rms(total) = 0.39073E+02 rms(broyden)= 0.39072E+02
rms(prec ) = 0.39476E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2404
1.6539 1.0339 0.6984 0.6049 0.6049 0.4148 0.4148 0.4020 0.2889 0.2889
0.2366 0.2366 0.2468 0.2468 0.2654 0.1317 0.1317 0.2042 0.2042 0.0850
0.1726 0.1726 0.1844 0.1844 0.1637 0.1637 0.1002 0.1002 0.1284 0.1032
0.0967 0.0652 0.0652 0.0673 0.0340 0.0374 0.0374 0.0328 0.0098 0.0098
0.0047 0.0047 0.0041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8880.35401041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 35.61389575
PAW double counting = 1649511.42095955 -1649082.45803534
entropy T*S EENTRO = -0.01075451
eigenvalues EBANDS = -263058.79280974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -261617.77779784 eV
energy without entropy = -261617.76704333 energy(sigma->0) = -261617.77421300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5012482E+05 (-0.2215560E+05)
number of electron 163.5576475 magnetization
augmentation part -2.4079935 magnetization
Broyden mixing:
rms(total) = 0.26642E+02 rms(broyden)= 0.26642E+02
rms(prec ) = 0.27217E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2353
1.6446 1.0362 0.7027 0.6279 0.6279 0.3862 0.3862 0.3581 0.3019 0.3019
0.2485 0.2485 0.2732 0.1634 0.1634 0.2371 0.2371 0.1930 0.1930 0.0878
0.1846 0.1846 0.1620 0.1620 0.1591 0.1591 0.0910 0.0910 0.0867 0.0867
0.1092 0.1036 0.0927 0.0322 0.0595 0.0396 0.0396 0.0382 0.0180 0.0086
0.0086 0.0078 0.0078 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8883.49977192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.32302425
PAW double counting = 1648260.66111395 -1647831.63927165
entropy T*S EENTRO = 0.00687792
eigenvalues EBANDS = -313190.25760070
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -311742.60267128 eV
energy without entropy = -311742.60954920 energy(sigma->0) = -311742.60496392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.5999024E+05 (-0.3589421E+05)
number of electron 162.8142332 magnetization
augmentation part -2.5796757 magnetization
Broyden mixing:
rms(total) = 0.25875E+02 rms(broyden)= 0.25874E+02
rms(prec ) = 0.26540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2442
1.5593 1.0201 1.0201 0.6478 0.3824 0.3824 0.2915 0.2915 0.3494 0.3494
0.2718 0.2718 0.2641 0.2641 0.1670 0.1670 0.1967 0.1967 0.1814 0.1814
0.0961 0.0961 0.0580 0.1477 0.1363 0.1119 0.1119 0.0886 0.0886 0.0856
0.0856 0.0295 0.0606 0.0122 0.0122 0.0056 0.0100 0.0100 0.0249 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8884.42650238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 41.66737572
PAW double counting = 1666843.63677720 -1666414.22289872
entropy T*S EENTRO = -0.00847954
eigenvalues EBANDS = -253195.81439755
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -251752.36516839 eV
energy without entropy = -251752.35668886 energy(sigma->0) = -251752.36234188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1666215E+07 (-0.3840750E+06)
number of electron 165.0306669 magnetization
augmentation part -3.0526774 magnetization
Broyden mixing:
rms(total) = 0.33544E+02 rms(broyden)= 0.33543E+02
rms(prec ) = 0.34165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2508
1.3723 1.3723 0.8938 0.5621 0.5621 0.3846 0.3846 0.3267 0.3267 0.3033
0.3033 0.2977 0.2977 0.2507 0.2507 0.1811 0.1811 0.1956 0.1956 0.1804
0.1804 0.0978 0.0978 0.0544 0.1484 0.1161 0.1161 0.1233 0.0837 0.0837
0.0901 0.0746 0.0264 0.0477 0.0477 0.0247 0.0112 0.0112 0.0100 0.0100
0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -9028.84923247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.35153993
PAW double counting = 1737106.90509951 -1736677.64312728
entropy T*S EENTRO = -0.03096891
eigenvalues EBANDS = -1919267.86546842
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1917967.32920077 eV
energy without entropy = -1917967.29823186 energy(sigma->0) = -1917967.31887780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.1166759E+07 (-0.1932370E+07)
number of electron 168.4779406 magnetization
augmentation part -3.3385468 magnetization
Broyden mixing:
rms(total) = 0.80704E+02 rms(broyden)= 0.80703E+02
rms(prec ) = 0.81067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2496
1.3883 1.3883 0.8932 0.5515 0.5515 0.4110 0.4110 0.3556 0.3556 0.2481
0.2481 0.3085 0.3085 0.2843 0.2843 0.2495 0.2495 0.1772 0.1772 0.1161
0.1161 0.1352 0.1352 0.1502 0.1298 0.1298 0.0523 0.1179 0.0839 0.0839
0.0910 0.0676 0.0426 0.0426 0.0259 0.0345 0.0345 0.0128 0.0128 0.0063
0.0100 0.0100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8979.08416718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.86006025
PAW double counting = 1702947.75790184 -1702518.08758023
entropy T*S EENTRO = -0.05049175
eigenvalues EBANDS = -3086079.93111577
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3084726.73243596 eV
energy without entropy = -3084726.68194421 energy(sigma->0) = -3084726.71560538
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.6450757E+06 (-0.2159394E+07)
number of electron 171.2099279 magnetization
augmentation part -2.2243846 magnetization
Broyden mixing:
rms(total) = 0.66619E+02 rms(broyden)= 0.66618E+02
rms(prec ) = 0.67118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2464
1.3880 1.3880 0.9093 0.5552 0.5175 0.5175 0.4069 0.4069 0.3499 0.3499
0.2453 0.2453 0.2834 0.2834 0.2333 0.2333 0.2633 0.1183 0.1183 0.1622
0.1622 0.0652 0.1309 0.1309 0.1407 0.1407 0.1502 0.1171 0.0898 0.0898
0.0953 0.0772 0.0295 0.0158 0.0158 0.0078 0.0078 0.0386 0.0386 0.0250
0.0250 0.0124 0.0124
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8962.35554110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.31957052
PAW double counting = 1704573.81459032 -1704144.29511801
entropy T*S EENTRO = -0.00581421
eigenvalues EBANDS = -2441028.27480897
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2439650.99416457 eV
energy without entropy = -2439650.98835036 energy(sigma->0) = -2439650.99222650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1994145E+07 (-0.2982349E+06)
number of electron 172.0596317 magnetization
augmentation part -1.9141723 magnetization
Broyden mixing:
rms(total) = 0.51029E+02 rms(broyden)= 0.51028E+02
rms(prec ) = 0.51771E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2452
1.3959 1.3959 0.9432 0.5862 0.5123 0.5123 0.4210 0.4210 0.3259 0.3259
0.2654 0.2654 0.3045 0.3045 0.2326 0.2326 0.2465 0.1177 0.1177 0.1709
0.1539 0.1539 0.1477 0.1477 0.0684 0.1219 0.1219 0.1030 0.1030 0.1239
0.1120 0.0883 0.0315 0.0285 0.0482 0.0124 0.0124 0.0044 0.0044 0.0115
0.0115 0.0240 0.0240 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8962.52120373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 59.58014157
PAW double counting = 1704627.26006255 -1704197.73125219
entropy T*S EENTRO = -0.02204592
eigenvalues EBANDS = -446889.55862168
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445506.18996253 eV
energy without entropy = -445506.16791661 energy(sigma->0) = -445506.18261389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2242138E+07 (-0.1140116E+07)
number of electron 170.3129581 magnetization
augmentation part -1.7352974 magnetization
Broyden mixing:
rms(total) = 0.69287E+02 rms(broyden)= 0.69287E+02
rms(prec ) = 0.69774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2162
1.3144 1.3144 0.5691 0.4907 0.4907 0.4140 0.4140 0.3312 0.3312 0.2525
0.2525 0.2632 0.2632 0.1370 0.1370 0.1334 0.1334 0.1519 0.0971 0.0971
0.1206 0.1206 0.1126 0.1126 0.0497 0.0880 0.0880 0.0561 0.0561 0.0609
0.0512 0.0512 0.0306 0.0234 0.0103 0.0103 0.0084 0.0084 0.0014 0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8976.16754491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.68547295
PAW double counting = 1748818.08922225 -1748388.96303912
entropy T*S EENTRO = 0.01381899
eigenvalues EBANDS = -2689015.68159013
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2687644.22070309 eV
energy without entropy = -2687644.23452208 energy(sigma->0) = -2687644.22530942
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1738441E+07 (-0.7173854E+06)
number of electron 171.5958720 magnetization
augmentation part -2.6810090 magnetization
Broyden mixing:
rms(total) = 0.86087E+02 rms(broyden)= 0.86087E+02
rms(prec ) = 0.86445E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2144
1.3388 1.3388 0.5686 0.4295 0.4295 0.4512 0.4512 0.3158 0.3158 0.2718
0.2718 0.2349 0.2349 0.1447 0.1447 0.1055 0.1055 0.1544 0.1544 0.1662
0.0765 0.0765 0.1207 0.1207 0.1123 0.1123 0.0960 0.0960 0.0461 0.0797
0.0299 0.0518 0.0426 0.0298 0.0298 0.0106 0.0106 0.0084 0.0084 0.0021
0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8911.68051736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.92780705
PAW double counting = 1703291.99956309 -1702861.40502008
entropy T*S EENTRO = -0.00642002
eigenvalues EBANDS = -950635.49226106
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -949202.85389151 eV
energy without entropy = -949202.84747149 energy(sigma->0) = -949202.85175150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.2975983E+07 (-0.2674081E+07)
number of electron 171.6326116 magnetization
augmentation part -2.6003538 magnetization
Broyden mixing:
rms(total) = 0.98781E+02 rms(broyden)= 0.98781E+02
rms(prec ) = 0.99108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2116
1.3443 1.3443 0.5846 0.4304 0.4304 0.4614 0.4614 0.3052 0.3052 0.2697
0.2697 0.2249 0.2249 0.1447 0.1447 0.1976 0.1568 0.1568 0.0877 0.0877
0.0539 0.0657 0.0657 0.0764 0.0764 0.1208 0.1208 0.0981 0.0981 0.1036
0.1036 0.1066 0.0320 0.0568 0.0229 0.0229 0.0092 0.0092 0.0044 0.0044
0.0006 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8917.65422508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.17549729
PAW double counting = 1662398.60655478 -1661966.74051012
entropy T*S EENTRO = 0.00940174
eigenvalues EBANDS = -3926616.95302435
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3925185.75334886 eV
energy without entropy = -3925185.76275060 energy(sigma->0) = -3925185.75648277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) : 0.2179473E+07 (-0.1431912E+07)
number of electron 174.0857581 magnetization
augmentation part -2.0691164 magnetization
Broyden mixing:
rms(total) = 0.11381E+03 rms(broyden)= 0.11381E+03
rms(prec ) = 0.11414E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2069
1.3314 1.3314 0.5865 0.4276 0.4276 0.4409 0.4409 0.3107 0.3107 0.2713
0.2713 0.2417 0.2417 0.1456 0.1456 0.1863 0.1524 0.1524 0.1293 0.1293
0.0927 0.0927 0.1089 0.1089 0.1168 0.0630 0.0630 0.0730 0.0730 0.0432
0.0850 0.0780 0.0643 0.0265 0.0265 0.0277 0.0277 0.0361 0.0037 0.0037
0.0027 0.0018 0.0018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8917.59032564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.30325616
PAW double counting = 1662372.74521018 -1661940.87936663
entropy T*S EENTRO = 0.00197899
eigenvalues EBANDS = -1747143.92202849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1745712.53831855 eV
energy without entropy = -1745712.54029754 energy(sigma->0) = -1745712.53897821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.2870536E+07 (-0.1431775E+07)
number of electron 169.3326581 magnetization
augmentation part -2.4165678 magnetization
Broyden mixing:
rms(total) = 0.11670E+03 rms(broyden)= 0.11669E+03
rms(prec ) = 0.11693E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2038
1.3420 1.3420 0.5866 0.4533 0.4533 0.4293 0.4293 0.2876 0.2876 0.2750
0.2750 0.2444 0.2444 0.1897 0.1344 0.1344 0.1430 0.1430 0.1362 0.1362
0.1045 0.1045 0.0909 0.0909 0.0623 0.0623 0.1107 0.1107 0.0792 0.0792
0.0844 0.0730 0.0469 0.0469 0.0359 0.0391 0.0223 0.0223 0.0171 0.0048
0.0048 0.0024 0.0021 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8891.82279693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.07467558
PAW double counting = 1669335.89572081 -1668904.97346720
entropy T*S EENTRO = 0.00064681
eigenvalues EBANDS = -4617709.38993146
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4616248.41219552 eV
energy without entropy = -4616248.41284233 energy(sigma->0) = -4616248.41241112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.3110064E+07 (-0.3931291E+06)
number of electron 170.6002741 magnetization
augmentation part -2.3798427 magnetization
Broyden mixing:
rms(total) = 0.12037E+03 rms(broyden)= 0.12037E+03
rms(prec ) = 0.12061E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1934
1.2612 1.2612 0.5711 0.4086 0.4086 0.3147 0.3147 0.2981 0.2981 0.2175
0.2175 0.1859 0.1859 0.1331 0.1331 0.1659 0.1222 0.1222 0.1144 0.1144
0.1161 0.0516 0.0940 0.0940 0.0592 0.0592 0.0489 0.0489 0.0730 0.0510
0.0480 0.0480 0.0330 0.0280 0.0109 0.0109 0.0063 0.0035 0.0013 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8892.15620711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.96836430
PAW double counting = 1689581.03569015 -1689150.39311566
entropy T*S EENTRO = 0.00733422
eigenvalues EBANDS = -1507634.05031479
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1506184.78529203 eV
energy without entropy = -1506184.79262624 energy(sigma->0) = -1506184.78773676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1029796E+07 (-0.1221746E+07)
number of electron 168.8243979 magnetization
augmentation part -3.1411380 magnetization
Broyden mixing:
rms(total) = 0.16633E+03 rms(broyden)= 0.16633E+03
rms(prec ) = 0.16651E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1914
1.2648 1.2648 0.5357 0.4074 0.4074 0.3108 0.3108 0.3170 0.3170 0.2202
0.2202 0.1850 0.1850 0.1314 0.1314 0.1674 0.1273 0.1273 0.1196 0.1196
0.1303 0.0717 0.0717 0.0887 0.0887 0.0496 0.0496 0.0765 0.0570 0.0570
0.0538 0.0385 0.0344 0.0344 0.0280 0.0181 0.0181 0.0035 0.0004 0.0013
0.0042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8944.34891482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.76063152
PAW double counting = 1639224.00125196 -1638787.92376561
entropy T*S EENTRO = -0.01660127
eigenvalues EBANDS = -2537389.64839800
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2535980.37283935 eV
energy without entropy = -2535980.35623808 energy(sigma->0) = -2535980.36730559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.1254393E+07 (-0.3015100E+07)
number of electron 170.3180566 magnetization
augmentation part -2.5468729 magnetization
Broyden mixing:
rms(total) = 0.14691E+03 rms(broyden)= 0.14691E+03
rms(prec ) = 0.14708E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1881
1.2496 1.2496 0.5363 0.4074 0.4074 0.3130 0.3130 0.3086 0.3086 0.2148
0.2148 0.1361 0.1361 0.1793 0.1793 0.1655 0.1317 0.1317 0.1349 0.1349
0.1307 0.0808 0.0808 0.0889 0.0889 0.0557 0.0776 0.0590 0.0588 0.0588
0.0485 0.0485 0.0338 0.0338 0.0303 0.0303 0.0208 0.0109 0.0037 0.0043
0.0014 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8936.87728361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.61393640
PAW double counting = 1623246.21491317 -1622810.84980022
entropy T*S EENTRO = -0.00083238
eigenvalues EBANDS = -3791785.40125521
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3790373.49736498 eV
energy without entropy = -3790373.49653260 energy(sigma->0) = -3790373.49708752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1372
total energy-change (2. order) : 0.2072041E+07 (-0.9335859E+06)
number of electron 170.5863726 magnetization
augmentation part -3.1932168 magnetization
Broyden mixing:
rms(total) = 0.17639E+03 rms(broyden)= 0.17639E+03
rms(prec ) = 0.17657E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1864
1.2741 1.2741 0.5354 0.4123 0.4123 0.3182 0.3182 0.3092 0.3092 0.2164
0.2164 0.1340 0.1340 0.1805 0.1805 0.1734 0.1334 0.1334 0.1307 0.1307
0.0837 0.0837 0.1054 0.1054 0.0534 0.0469 0.0469 0.0501 0.0501 0.0785
0.0785 0.0606 0.0606 0.0478 0.0478 0.0272 0.0252 0.0144 0.0144 0.0036
0.0049 0.0014 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8955.71574096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.77127403
PAW double counting = 1633437.24459669 -1633002.01599894
entropy T*S EENTRO = -0.01371364
eigenvalues EBANDS = -1719729.73870981
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1718332.66533575 eV
energy without entropy = -1718332.65162212 energy(sigma->0) = -1718332.66076454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) :-0.1134557E+07 (-0.9071712E+06)
number of electron 170.8171888 magnetization
augmentation part -2.9683981 magnetization
Broyden mixing:
rms(total) = 0.19880E+03 rms(broyden)= 0.19880E+03
rms(prec ) = 0.19898E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1880
1.2955 1.2955 0.6619 0.4078 0.4078 0.3116 0.3116 0.3187 0.2334 0.2334
0.2495 0.2054 0.2054 0.1374 0.1374 0.1165 0.1165 0.1629 0.1209 0.1209
0.1282 0.1282 0.0711 0.0711 0.0849 0.0849 0.0416 0.0416 0.0826 0.0826
0.0743 0.0565 0.0536 0.0536 0.0277 0.0277 0.0315 0.0315 0.0228 0.0036
0.0007 0.0013 0.0110 0.0075
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8948.21730029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.08838436
PAW double counting = 1617237.11503047 -1616801.66540042
entropy T*S EENTRO = -0.02016370
eigenvalues EBANDS = -2854295.17602178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2852890.07251449 eV
energy without entropy = -2852890.05235079 energy(sigma->0) = -2852890.06579326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) :-0.4248100E+05 (-0.2013049E+07)
number of electron 169.5555590 magnetization
augmentation part -2.9828570 magnetization
Broyden mixing:
rms(total) = 0.23812E+03 rms(broyden)= 0.23812E+03
rms(prec ) = 0.23833E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1450
0.8459 0.5439 0.4247 0.4247 0.3688 0.3688 0.2212 0.2212 0.2120 0.2120
0.1263 0.1263 0.1482 0.1482 0.1314 0.1314 0.0754 0.1217 0.0767 0.0767
0.0871 0.0871 0.0924 0.0924 0.0657 0.0657 0.0465 0.0465 0.0445 0.0445
0.0278 0.0187 0.0187 0.0143 0.0180 0.0180 0.0021 0.0014 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8969.91831645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.91022579
PAW double counting = 1632742.35027896 -1632306.11552057
entropy T*S EENTRO = -0.01370141
eigenvalues EBANDS = -2896756.08580771
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2895371.06988452 eV
energy without entropy = -2895371.05618311 energy(sigma->0) = -2895371.06531739
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.6399060E+05 (-0.2366130E+07)
number of electron 169.7485633 magnetization
augmentation part -2.0305929 magnetization
Broyden mixing:
rms(total) = 0.26695E+03 rms(broyden)= 0.26695E+03
rms(prec ) = 0.26710E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1425
0.8487 0.5445 0.5445 0.3693 0.3693 0.2606 0.2606 0.2059 0.2059 0.1918
0.1284 0.1284 0.1638 0.1456 0.1456 0.0847 0.0858 0.0858 0.1314 0.1203
0.0987 0.0987 0.0799 0.0799 0.0648 0.0648 0.0521 0.0521 0.0431 0.0431
0.0265 0.0237 0.0237 0.0258 0.0143 0.0127 0.0127 0.0015 0.0024 0.0001
0.0014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8973.25685073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 60.88050578
PAW double counting = 1823730.71496580 -1823302.02481834
entropy T*S EENTRO = -0.00381425
eigenvalues EBANDS = -2960734.77851542
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2959361.66557030 eV
energy without entropy = -2959361.66175605 energy(sigma->0) = -2959361.66429889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2491748E+06 (-0.2485323E+07)
number of electron 169.3242670 magnetization
augmentation part -2.7553397 magnetization
Broyden mixing:
rms(total) = 0.29123E+03 rms(broyden)= 0.29123E+03
rms(prec ) = 0.29138E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1405
0.8491 0.5419 0.5419 0.3681 0.3681 0.2662 0.2662 0.2229 0.2229 0.1753
0.1753 0.1504 0.1504 0.1239 0.1239 0.1248 0.1248 0.0774 0.0864 0.0864
0.0936 0.0936 0.0878 0.0878 0.0642 0.0642 0.0497 0.0497 0.0514 0.0415
0.0266 0.0263 0.0263 0.0139 0.0168 0.0168 0.0196 0.0196 0.0022 0.0011
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 2829.16903310
-Hartree energ DENC = -8975.56344277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.47385878
PAW double counting = 1830124.31407768 -1829695.67244634
entropy T*S EENTRO = 0.02221720
eigenvalues EBANDS = -3209907.83543392
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3208536.45821250 eV
energy without entropy = -3208536.48042969 energy(sigma->0) = -3208536.46561823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 9 2 16 |
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| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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