vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.01.09 20:15:12
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 0.998 0.903 0.443- 23 1.33 3 1.47 16 2.17 21 2.61
2 0.658 0.139 0.515- 32 1.26 34 1.66 5 1.88 6 2.03 12 2.47
3 0.898 0.943 0.305- 23 0.53 44 1.42 1 1.47 17 2.39
4 0.872 0.581 0.280- 18 2.36 8 2.59
5 0.785 0.102 0.754- 2 1.88 34 1.89 32 1.97 6 2.28
6 0.505 0.129 0.815- 32 0.79 28 1.32 25 1.36 34 1.44 14 1.99 2 2.03 5 2.28
7 0.199 0.152 0.049- 14 1.22 37 1.65 9 1.71
8 0.906 0.483 0.147- 35 1.63 4 2.59
9 0.135 0.098 0.881- 14 1.53 7 1.71 28 1.83
10 0.372 0.382 0.054- 30 1.53
11 0.565 0.976 0.495- 31 2.02 22 2.06
12 0.795 0.199 0.212- 25 2.37 2 2.47
13 0.928 0.300 0.664- 26 1.62
14 0.251 0.146 0.837- 37 0.79 7 1.22 9 1.53 28 1.56 6 1.99 25 2.50
15 0.394 0.721 0.942- 19 2.21
16 0.274 0.887 0.393- 1 2.17 22 2.41 21 2.66
17 0.941 0.890 0.942- 44 2.15 23 2.23 3 2.39
18 0.126 0.632 0.211- 4 2.36
19 0.621 0.715 0.689- 27 1.71 15 2.21
20 0.665 0.822 0.225-
21 0.074 0.803 0.454- 1 2.61 16 2.66
22 0.530 0.901 0.642- 31 1.72 11 2.06 16 2.41
23 0.870 0.923 0.309- 3 0.53 1 1.33 44 1.80 17 2.23
24 0.497 0.495 0.180- 29 0.39
25 0.553 0.163 0.995- 6 1.36 32 1.87 12 2.37 14 2.50
26 0.862 0.345 0.850- 40 1.13 13 1.62
27 0.781 0.724 0.473- 19 1.71
28 0.369 0.096 0.817- 6 1.32 14 1.56 34 1.73 9 1.83
29 0.518 0.507 0.216- 24 0.39
30 0.338 0.350 0.289- 10 1.53
31 0.598 0.949 0.844- 22 1.72 11 2.02
32 0.551 0.130 0.686- 6 0.79 34 1.08 2 1.26 25 1.87 5 1.97
33 0.850 0.995 0.901- 44 1.58
34 0.556 0.089 0.643- 32 1.08 6 1.44 2 1.66 28 1.73 5 1.89
35 0.888 0.460 0.869- 8 1.63
36 0.695 0.190 0.780-
37 0.319 0.169 0.810- 14 0.79 7 1.65
38 0.156 0.823 0.966-
39 0.574 0.382 0.713-
40 0.879 0.349 0.056- 26 1.13
41 0.375 0.452 0.749-
42 0.175 0.932 0.649-
43 0.662 0.478 0.726-
44 0.975 0.968 0.097- 3 1.42 33 1.58 23 1.80 17 2.15
-----------------------------------------------------------------------------
| |
| 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)
0.998227050 0.903207200 0.443450250
0.658305570 0.139367840 0.514997630
0.897713910 0.942504050 0.304740730
0.872360350 0.580989790 0.279500300
0.784887180 0.101873770 0.754393950
0.504533890 0.128704610 0.815483060
0.198915940 0.151957700 0.048797310
0.906450050 0.483295970 0.147235790
0.134872180 0.098065460 0.881227830
0.372087600 0.381923330 0.053637020
0.565386510 0.975526850 0.494777260
0.794973330 0.199224030 0.211945780
0.928046610 0.299914870 0.663503330
0.251474410 0.146359590 0.837151050
0.394459500 0.720871680 0.941536490
0.274282660 0.887429600 0.393248190
0.941363030 0.890296850 0.942231070
0.126174670 0.631888100 0.211019770
0.620825660 0.714698010 0.689359790
0.665229290 0.822403010 0.224762220
0.073666770 0.802925510 0.454081110
0.530273410 0.901266790 0.642104810
0.869732470 0.923452190 0.309492210
0.497191300 0.494966920 0.179664050
0.553216190 0.163458280 0.995025520
0.862344810 0.345491590 0.850300560
0.780746110 0.724400270 0.472979770
0.368821370 0.096312470 0.817328410
0.517580050 0.506549180 0.215839100
0.338265110 0.349665560 0.288550090
0.598178310 0.949225650 0.844255580
0.550968490 0.130212760 0.686213610
0.850362960 0.994611260 0.900799120
0.556021880 0.088527450 0.642845650
0.887523610 0.459766310 0.868876290
0.695108330 0.189572680 0.779579850
0.318636350 0.169253760 0.809892680
0.155580930 0.823045880 0.966059560
0.574189320 0.382463390 0.712637190
0.878800670 0.348576270 0.056413520
0.375240110 0.451720630 0.749310410
0.174626900 0.931726330 0.649342140
0.662326890 0.478321400 0.726448060
0.974801280 0.967706480 0.096851660
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)
0.99822705 0.90320720 0.44345025
0.65830557 0.13936784 0.51499763
0.89771391 0.94250405 0.30474073
0.87236035 0.58098979 0.27950030
0.78488718 0.10187377 0.75439395
0.50453389 0.12870461 0.81548306
0.19891594 0.15195770 0.04879731
0.90645005 0.48329597 0.14723579
0.13487218 0.09806546 0.88122783
0.37208760 0.38192333 0.05363702
0.56538651 0.97552685 0.49477726
0.79497333 0.19922403 0.21194578
0.92804661 0.29991487 0.66350333
0.25147441 0.14635959 0.83715105
0.39445950 0.72087168 0.94153649
0.27428266 0.88742960 0.39324819
0.94136303 0.89029685 0.94223107
0.12617467 0.63188810 0.21101977
0.62082566 0.71469801 0.68935979
0.66522929 0.82240301 0.22476222
0.07366677 0.80292551 0.45408111
0.53027341 0.90126679 0.64210481
0.86973247 0.92345219 0.30949221
0.49719130 0.49496692 0.17966405
0.55321619 0.16345828 0.99502552
0.86234481 0.34549159 0.85030056
0.78074611 0.72440027 0.47297977
0.36882137 0.09631247 0.81732841
0.51758005 0.50654918 0.21583910
0.33826511 0.34966556 0.28855009
0.59817831 0.94922565 0.84425558
0.55096849 0.13021276 0.68621361
0.85036296 0.99461126 0.90079912
0.55602188 0.08852745 0.64284565
0.88752361 0.45976631 0.86887629
0.69510833 0.18957268 0.77957985
0.31863635 0.16925376 0.80989268
0.15558093 0.82304588 0.96605956
0.57418932 0.38246339 0.71263719
0.87880067 0.34857627 0.05641352
0.37524011 0.45172063 0.74931041
0.17462690 0.93172633 0.64934214
0.66232689 0.47832140 0.72644806
0.97480128 0.96770648 0.09685166
position of ions in cartesian coordinates (Angst):
7.64951371 22.87480619 2.40289283
5.04466141 3.52965779 2.79058161
6.87927146 23.87004607 1.65127726
6.68498460 14.71426362 1.51450871
6.01466895 2.58007547 4.08778169
3.86629365 3.25959869 4.41880097
1.52431274 3.84851110 0.26441457
6.94621738 12.24005040 0.79781627
1.03353900 2.48362545 4.77504756
2.85134449 9.67266664 0.29063917
4.33261336 24.70638811 2.68101490
6.09196013 5.04558763 1.14845576
7.11171398 7.59570398 3.59527905
1.92707355 3.70673225 4.53621179
3.02278259 18.25694034 5.10183787
2.10185545 22.47521954 2.13086644
7.21375904 22.54783608 5.10560154
0.96688911 16.00332440 1.14343806
4.75744912 18.10058474 3.73538564
5.09771857 20.82834311 1.21790331
0.56451583 20.33505205 2.46049753
4.06353817 22.82566298 3.47932839
6.66484689 23.38753485 1.67702377
3.81002665 12.53563121 0.97353301
4.23935099 4.13977709 5.39167513
6.60823451 8.74998911 4.60746412
5.98293552 18.34630612 2.56290237
2.82631504 2.43922888 4.42880024
3.96626768 12.82896584 1.16955222
2.59215936 8.85569991 1.56354617
4.58390021 24.04027866 4.57470861
4.22212664 3.29779440 3.71833765
6.51641640 25.18972369 4.88109714
4.26085127 2.24206390 3.48334272
6.80118218 11.64413352 4.70811913
5.32668464 4.80115561 4.22425476
2.44174221 4.28655458 4.38850877
1.19223222 20.84462457 5.23471931
4.40007018 9.68634431 3.86151726
6.73433741 8.82811233 0.30568399
2.87550249 11.44036702 4.06023587
1.33818340 23.59708738 3.51854480
5.07547719 12.11406344 3.93635325
7.46999969 24.50832785 0.52480331
--------------------------------------------------------------------------------------------------------
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 107439. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4323. 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 1446
Maximum index for augmentation-charges 1118 (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 : 912
total energy-change (2. order) : 0.1943202E+04 (-0.6091048E+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 = 4117.49719019
-Hartree energ DENC = -9224.28221399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08367695
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00524498
eigenvalues EBANDS = -451.41738053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1943.20174643 eV
energy without entropy = 1943.20699141 energy(sigma->0) = 1943.20349476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1208839E+04 (-0.1164105E+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 = 4117.49719019
-Hartree energ DENC = -9224.28221399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08367695
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03281996
eigenvalues EBANDS = -1660.22927063
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 734.36228136 eV
energy without entropy = 734.39510131 energy(sigma->0) = 734.37322134
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) :-0.2013798E+03 (-0.1953021E+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 = 4117.49719019
-Hartree energ DENC = -9224.28221399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08367695
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00747982
eigenvalues EBANDS = -1861.64941243
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 532.98243934 eV
energy without entropy = 532.97495952 energy(sigma->0) = 532.97994606
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1184086E+02 (-0.1141296E+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 = 4117.49719019
-Hartree energ DENC = -9224.28221399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08367695
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.03004143
eigenvalues EBANDS = -1873.51283517
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 521.14157820 eV
energy without entropy = 521.11153677 energy(sigma->0) = 521.13156439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.5227332E+00 (-0.5166569E+00)
number of electron 167.9999972 magnetization
augmentation part 1.8219811 magnetization
Broyden mixing:
rms(total) = 0.34817E+03 rms(broyden)= 0.34817E+03
rms(prec ) = 0.34820E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9224.28221399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.08367695
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.03517666
eigenvalues EBANDS = -1874.04070359
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 520.61884501 eV
energy without entropy = 520.58366835 energy(sigma->0) = 520.60711945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1556
total energy-change (2. order) :-0.1487846E+03 (-0.2668205E+03)
number of electron 168.0000009 magnetization
augmentation part 0.0313156 magnetization
Broyden mixing:
rms(total) = 0.19019E+03 rms(broyden)= 0.19019E+03
rms(prec ) = 0.19058E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7614
1.7614
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10160.30049855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.07595593
PAW double counting = 9250044.29004427 -9249641.81475857
entropy T*S EENTRO = 0.00894465
eigenvalues EBANDS = -1092.55659775
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 371.83420394 eV
energy without entropy = 371.82525929 energy(sigma->0) = 371.83122239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) :-0.4267286E+04 (-0.7161457E+04)
number of electron 167.9999969 magnetization
augmentation part 0.4910458 magnetization
Broyden mixing:
rms(total) = 0.26480E+03 rms(broyden)= 0.26480E+03
rms(prec ) = 0.26570E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
1.2120 0.5648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -7312.55714080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 64.47084989
PAW double counting = 33853098.31644291-33852701.58968973
entropy T*S EENTRO = -0.01642823
eigenvalues EBANDS = -8189.20722092
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3895.45207292 eV
energy without entropy = -3895.43564469 energy(sigma->0) = -3895.44659684
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.3826043E+04 (-0.5215629E+03)
number of electron 167.9999937 magnetization
augmentation part 0.3579182 magnetization
Broyden mixing:
rms(total) = 0.14156E+03 rms(broyden)= 0.14156E+03
rms(prec ) = 0.14246E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8400
1.3503 0.5849 0.5849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -8568.60002994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 54.24539796
PAW double counting = 19381039.31519544-19380637.20819385
entropy T*S EENTRO = 0.00271072
eigenvalues EBANDS = -3102.29523684
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.40904254 eV
energy without entropy = -69.41175326 energy(sigma->0) = -69.40994612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.8331551E+03 (-0.6046911E+03)
number of electron 167.9999981 magnetization
augmentation part 2.5641800 magnetization
Broyden mixing:
rms(total) = 0.24873E+02 rms(broyden)= 0.24872E+02
rms(prec ) = 0.25109E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7577
1.4349 0.5781 0.5781 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9361.40958659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.92668330
PAW double counting = 17462625.84228810-17462226.89630598
entropy T*S EENTRO = -0.02134774
eigenvalues EBANDS = -1477.82677060
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 763.74607446 eV
energy without entropy = 763.76742220 energy(sigma->0) = 763.75319037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1480599E+03 (-0.1800340E+03)
number of electron 167.9999981 magnetization
augmentation part 2.6388239 magnetization
Broyden mixing:
rms(total) = 0.94058E+02 rms(broyden)= 0.94057E+02
rms(prec ) = 0.94117E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7181
1.6806 0.5084 0.5084 0.4466 0.4466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9359.44837662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.77773721
PAW double counting = 18340621.57966470-18340223.98485719
entropy T*S EENTRO = -0.01335833
eigenvalues EBANDS = -1631.35579182
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.68613191 eV
energy without entropy = 615.69949024 energy(sigma->0) = 615.69058469
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.8112184E+01 (-0.2609946E+02)
number of electron 167.9999994 magnetization
augmentation part 1.9371343 magnetization
Broyden mixing:
rms(total) = 0.10940E+03 rms(broyden)= 0.10940E+03
rms(prec ) = 0.10943E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.6385 0.5361 0.5361 0.4611 0.4611 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9547.21854080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.59596130
PAW double counting = 20334407.98238673-20334012.34182114
entropy T*S EENTRO = -0.01451610
eigenvalues EBANDS = -1436.33626774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.79831621 eV
energy without entropy = 623.81283231 energy(sigma->0) = 623.80315491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.1382835E+02 (-0.9824990E+01)
number of electron 167.9999999 magnetization
augmentation part 1.5763263 magnetization
Broyden mixing:
rms(total) = 0.11551E+03 rms(broyden)= 0.11551E+03
rms(prec ) = 0.11556E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5726
1.6549 0.5107 0.5107 0.4884 0.4884 0.2663 0.0888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9558.44360078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.68036810
PAW double counting = 20190350.95020643-20189955.28067368
entropy T*S EENTRO = -0.02979642
eigenvalues EBANDS = -1439.03765053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.96996707 eV
energy without entropy = 609.99976349 energy(sigma->0) = 609.97989921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.9403910E+00 (-0.8303044E+01)
number of electron 167.9999989 magnetization
augmentation part 2.1381680 magnetization
Broyden mixing:
rms(total) = 0.11074E+03 rms(broyden)= 0.11074E+03
rms(prec ) = 0.11077E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5457
1.6595 0.5196 0.5196 0.5022 0.5022 0.2571 0.2571 0.1479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9478.89110822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.48688894
PAW double counting = 20108592.49665079-20108196.72840815
entropy T*S EENTRO = -0.01924405
eigenvalues EBANDS = -1518.44631724
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 609.02957603 eV
energy without entropy = 609.04882008 energy(sigma->0) = 609.03599071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.9634052E+01 (-0.2145054E+01)
number of electron 167.9999991 magnetization
augmentation part 2.2167634 magnetization
Broyden mixing:
rms(total) = 0.11170E+03 rms(broyden)= 0.11170E+03
rms(prec ) = 0.11176E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5568
1.6431 0.4723 0.4723 0.5335 0.5335 0.4947 0.4947 0.1835 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9495.04562302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.80599474
PAW double counting = 20015601.47930032-20015205.75115071
entropy T*S EENTRO = 0.01617124
eigenvalues EBANDS = -1512.24028207
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.39552446 eV
energy without entropy = 599.37935322 energy(sigma->0) = 599.39013404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) : 0.1792187E+02 (-0.1119962E+02)
number of electron 167.9999982 magnetization
augmentation part 2.1387024 magnetization
Broyden mixing:
rms(total) = 0.11080E+03 rms(broyden)= 0.11080E+03
rms(prec ) = 0.11082E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.6147 0.7078 0.5494 0.5494 0.5263 0.5263 0.4652 0.4652 0.1846 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9430.34654672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.62423427
PAW double counting = 20294466.77840348-20294071.32497637
entropy T*S EENTRO = -0.01654007
eigenvalues EBANDS = -1559.52829783
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.31739072 eV
energy without entropy = 617.33393079 energy(sigma->0) = 617.32290407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.2384299E+02 (-0.4995569E+01)
number of electron 167.9999981 magnetization
augmentation part 2.3442956 magnetization
Broyden mixing:
rms(total) = 0.10499E+03 rms(broyden)= 0.10499E+03
rms(prec ) = 0.10504E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6188
1.5813 0.8772 0.8772 0.6622 0.5269 0.5269 0.4634 0.4634 0.4711 0.1785
0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9365.78271537
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.07706553
PAW double counting = 20506365.52886019-20505969.75302564
entropy T*S EENTRO = -0.02866868
eigenvalues EBANDS = -1646.69823098
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 593.47439900 eV
energy without entropy = 593.50306768 energy(sigma->0) = 593.48395522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.2235089E+02 (-0.6779531E+01)
number of electron 167.9999987 magnetization
augmentation part 1.9722369 magnetization
Broyden mixing:
rms(total) = 0.12718E+03 rms(broyden)= 0.12718E+03
rms(prec ) = 0.12722E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6559
1.2021 1.5960 0.7803 0.7803 0.5209 0.5209 0.6720 0.5010 0.5010 0.4424
0.1772 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9490.58314501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.00326827
PAW double counting = 18890239.96085534-18889843.93289189
entropy T*S EENTRO = 0.04904801
eigenvalues EBANDS = -1502.80295533
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 615.82529336 eV
energy without entropy = 615.77624535 energy(sigma->0) = 615.80894402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1584472E+02 (-0.4510492E+01)
number of electron 167.9999982 magnetization
augmentation part 2.0623201 magnetization
Broyden mixing:
rms(total) = 0.10855E+03 rms(broyden)= 0.10855E+03
rms(prec ) = 0.10860E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6628
1.3940 1.5824 0.9064 0.9064 0.5235 0.5235 0.6390 0.5259 0.5259 0.4861
0.2504 0.1767 0.1767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9429.48480596
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.92140046
PAW double counting = 20112039.06552159-20111643.45729971
entropy T*S EENTRO = -0.01861998
eigenvalues EBANDS = -1578.17673539
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.98057497 eV
energy without entropy = 599.99919495 energy(sigma->0) = 599.98678163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.2448042E+02 (-0.3916317E+01)
number of electron 167.9999974 magnetization
augmentation part 2.4229084 magnetization
Broyden mixing:
rms(total) = 0.89687E+02 rms(broyden)= 0.89687E+02
rms(prec ) = 0.89791E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7667
1.9579 1.2280 1.2280 1.4751 0.5476 0.5476 0.7072 0.7072 0.5000 0.5000
0.5557 0.4263 0.1768 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9386.36029039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49850612
PAW double counting = 21490353.14880786-21489958.38739889
entropy T*S EENTRO = -0.01828888
eigenvalues EBANDS = -1645.51229255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 575.50015724 eV
energy without entropy = 575.51844612 energy(sigma->0) = 575.50625353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.2532993E+03 (-0.4205358E+02)
number of electron 167.9999993 magnetization
augmentation part 2.9325222 magnetization
Broyden mixing:
rms(total) = 0.41299E+02 rms(broyden)= 0.41299E+02
rms(prec ) = 0.42144E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
2.2119 1.6326 1.2713 1.2713 0.8078 0.8078 0.5493 0.5493 0.4982 0.4982
0.4928 0.4928 0.3832 0.1768 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9286.44979723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.77610308
PAW double counting = 26941922.65633443-26941532.05723675
entropy T*S EENTRO = -0.04211925
eigenvalues EBANDS = -2002.81352382
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.20087442 eV
energy without entropy = 322.24299367 energy(sigma->0) = 322.21491417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1148
total energy-change (2. order) :-0.4174745E+03 (-0.3630389E+02)
number of electron 167.9999992 magnetization
augmentation part 2.7075469 magnetization
Broyden mixing:
rms(total) = 0.84011E+02 rms(broyden)= 0.84011E+02
rms(prec ) = 0.84686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
2.2505 1.6532 1.2691 1.2691 0.7936 0.7936 0.5488 0.5488 0.4834 0.4834
0.4642 0.4642 0.3607 0.1768 0.1768 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9191.19714402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 90.50372316
PAW double counting = 32426643.07221623-32426257.22546317
entropy T*S EENTRO = -0.00695368
eigenvalues EBANDS = -2525.55114233
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.27364985 eV
energy without entropy = -95.26669617 energy(sigma->0) = -95.27133196
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.5807457E+02 (-0.5019413E+01)
number of electron 167.9999994 magnetization
augmentation part 2.9908397 magnetization
Broyden mixing:
rms(total) = 0.95804E+02 rms(broyden)= 0.95804E+02
rms(prec ) = 0.96393E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7117
2.1795 1.6920 1.2009 1.2009 0.7376 0.7376 0.5508 0.5508 0.4704 0.4704
0.4828 0.4828 0.3875 0.1768 0.1768 0.3010 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9176.00037589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.50154102
PAW double counting = 32968912.93828821-32968527.78395519
entropy T*S EENTRO = 0.00810477
eigenvalues EBANDS = -2600.14294048
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -153.34822360 eV
energy without entropy = -153.35632837 energy(sigma->0) = -153.35092519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.7856628E+02 (-0.2178182E+01)
number of electron 167.9999990 magnetization
augmentation part 2.6311713 magnetization
Broyden mixing:
rms(total) = 0.87636E+02 rms(broyden)= 0.87636E+02
rms(prec ) = 0.88319E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6760
2.1576 1.6950 1.1911 1.1911 0.7365 0.7365 0.5503 0.5503 0.4745 0.4745
0.4834 0.4834 0.3878 0.3156 0.3156 0.1768 0.1768 0.0704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9163.86580217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.00758245
PAW double counting = 31994769.99530427-31994383.46485418
entropy T*S EENTRO = -0.01611678
eigenvalues EBANDS = -2529.56917053
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.78194298 eV
energy without entropy = -74.76582619 energy(sigma->0) = -74.77657072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.6816482E+02 (-0.2628642E+00)
number of electron 167.9999990 magnetization
augmentation part 2.6358763 magnetization
Broyden mixing:
rms(total) = 0.81027E+02 rms(broyden)= 0.81027E+02
rms(prec ) = 0.81743E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.0473 1.7002 1.1615 1.1615 0.7216 0.7216 0.5497 0.5497 0.4308 0.4308
0.4999 0.4999 0.4401 0.4401 0.3866 0.1768 0.1768 0.3035 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9169.29134839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 84.08181540
PAW double counting = 31482152.72447762-31481765.43055385
entropy T*S EENTRO = -0.00128451
eigenvalues EBANDS = -2453.83134168
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6.61712144 eV
energy without entropy = -6.61583693 energy(sigma->0) = -6.61669327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1835756E+03 (-0.6123616E+01)
number of electron 167.9999972 magnetization
augmentation part 3.7451058 magnetization
Broyden mixing:
rms(total) = 0.64767E+02 rms(broyden)= 0.64767E+02
rms(prec ) = 0.65427E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
1.9788 1.6940 1.1520 1.1520 0.5283 0.5283 0.7178 0.7178 0.5503 0.5503
0.4881 0.4881 0.4081 0.4081 0.3821 0.3701 0.3701 0.1768 0.1768 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9188.95583302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.85183456
PAW double counting = 30080197.08241427-30079807.72697997
entropy T*S EENTRO = 0.00399108
eigenvalues EBANDS = -2245.42803801
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 176.95850287 eV
energy without entropy = 176.95451179 energy(sigma->0) = 176.95717251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5335483E+02 (-0.8872173E+00)
number of electron 167.9999977 magnetization
augmentation part 3.6152295 magnetization
Broyden mixing:
rms(total) = 0.55190E+02 rms(broyden)= 0.55190E+02
rms(prec ) = 0.55903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
1.9480 1.6925 1.1426 1.1426 0.5727 0.5727 0.7056 0.7056 0.5515 0.5515
0.4823 0.4823 0.3845 0.4179 0.4179 0.3944 0.3944 0.1768 0.1768 0.2190
0.2190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9197.12159404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.75062492
PAW double counting = 29619995.84149132-29619605.79766016
entropy T*S EENTRO = -0.02442990
eigenvalues EBANDS = -2182.46621665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 230.31332945 eV
energy without entropy = 230.33775934 energy(sigma->0) = 230.32147275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.8397854E+01 (-0.1320919E+01)
number of electron 167.9999976 magnetization
augmentation part 3.6725363 magnetization
Broyden mixing:
rms(total) = 0.49954E+02 rms(broyden)= 0.49954E+02
rms(prec ) = 0.50792E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
1.9945 1.6860 1.1548 1.1548 0.5631 0.5631 0.7118 0.7118 0.5503 0.5503
0.3396 0.4517 0.4517 0.4815 0.4815 0.4092 0.4092 0.3839 0.1768 0.1768
0.2641 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9181.95120881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.45092558
PAW double counting = 29359585.71890305-29359195.29492218
entropy T*S EENTRO = -0.03139764
eigenvalues EBANDS = -2188.31223028
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.71118369 eV
energy without entropy = 238.74258132 energy(sigma->0) = 238.72164957
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.8028006E+01 (-0.5599878E-01)
number of electron 167.9999976 magnetization
augmentation part 3.6614983 magnetization
Broyden mixing:
rms(total) = 0.46757E+02 rms(broyden)= 0.46757E+02
rms(prec ) = 0.47641E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6348
1.9578 1.6842 1.1519 1.1519 0.5982 0.5982 0.7237 0.7237 0.5496 0.5496
0.4648 0.4648 0.4621 0.4621 0.4798 0.4798 0.3809 0.3931 0.3931 0.1768
0.1768 0.2892 0.2892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9184.27157315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.12847742
PAW double counting = 29331322.21682521-29330931.73883326
entropy T*S EENTRO = -0.04011372
eigenvalues EBANDS = -2177.68670642
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 246.73919004 eV
energy without entropy = 246.77930377 energy(sigma->0) = 246.75256128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.3040367E+01 (-0.6800719E-01)
number of electron 167.9999974 magnetization
augmentation part 3.6889372 magnetization
Broyden mixing:
rms(total) = 0.42728E+02 rms(broyden)= 0.42728E+02
rms(prec ) = 0.43676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6774
1.7075 1.4894 1.6863 1.1647 1.1647 0.7154 0.7154 0.7488 0.7488 0.4812
0.5483 0.5483 0.5166 0.5166 0.4817 0.4817 0.4504 0.4504 0.3909 0.1768
0.1768 0.3099 0.2939 0.2939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9187.78961115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.99731730
PAW double counting = 29238044.86799954-29237654.34350690
entropy T*S EENTRO = -0.03678995
eigenvalues EBANDS = -2171.04696625
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 249.77955655 eV
energy without entropy = 249.81634651 energy(sigma->0) = 249.79181987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3859024E+02 (-0.5284350E+00)
number of electron 167.9999971 magnetization
augmentation part 3.7038947 magnetization
Broyden mixing:
rms(total) = 0.32041E+02 rms(broyden)= 0.32041E+02
rms(prec ) = 0.33255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
2.0402 1.6530 1.3950 1.3950 1.1014 1.1014 0.8359 0.8359 0.7981 0.7981
0.4756 0.5475 0.5475 0.5363 0.5363 0.5037 0.5037 0.5036 0.5036 0.4180
0.3421 0.1768 0.1768 0.2994 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9191.63231627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.58216648
PAW double counting = 29329778.62818693-29329388.59565198
entropy T*S EENTRO = -0.04349867
eigenvalues EBANDS = -2206.88068152
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 211.18931893 eV
energy without entropy = 211.23281760 energy(sigma->0) = 211.20381849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.1415111E+02 (-0.1516320E+00)
number of electron 167.9999971 magnetization
augmentation part 3.6766938 magnetization
Broyden mixing:
rms(total) = 0.30642E+02 rms(broyden)= 0.30642E+02
rms(prec ) = 0.31898E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7306
2.0789 1.5652 1.5652 1.6371 1.1205 1.1205 0.8626 0.8626 0.8254 0.8254
0.4760 0.5475 0.5475 0.5437 0.5437 0.5117 0.5117 0.5061 0.5061 0.4220
0.3431 0.1768 0.1768 0.2996 0.2996 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9193.13614041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.02011020
PAW double counting = 29182512.69372020-29182122.45072975
entropy T*S EENTRO = -0.03455732
eigenvalues EBANDS = -2190.88308959
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 225.34042729 eV
energy without entropy = 225.37498461 energy(sigma->0) = 225.35194640
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1646512E+02 (-0.4733184E-01)
number of electron 167.9999971 magnetization
augmentation part 3.6981352 magnetization
Broyden mixing:
rms(total) = 0.29176E+02 rms(broyden)= 0.29176E+02
rms(prec ) = 0.30492E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7956
2.1421 2.1675 2.1675 1.6082 1.2370 1.2370 0.8903 0.8903 0.8848 0.8848
0.4764 0.5474 0.5474 0.6126 0.6126 0.4931 0.4931 0.4991 0.4991 0.4486
0.4486 0.4020 0.1768 0.1768 0.3384 0.2999 0.2999
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9188.81674301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.34050979
PAW double counting = 29033493.21537930-29033103.03922507
entropy T*S EENTRO = -0.03273461
eigenvalues EBANDS = -2211.92299229
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.87530808 eV
energy without entropy = 208.90804269 energy(sigma->0) = 208.88621962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 996
total energy-change (2. order) : 0.1271386E+03 (-0.1005148E+01)
number of electron 167.9999975 magnetization
augmentation part 3.1806245 magnetization
Broyden mixing:
rms(total) = 0.31217E+02 rms(broyden)= 0.31217E+02
rms(prec ) = 0.32209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7816
2.1153 2.2649 2.2649 1.5799 1.2664 1.2664 0.8905 0.8905 0.8984 0.8984
0.4764 0.5474 0.5474 0.6194 0.6194 0.4920 0.4920 0.4967 0.4967 0.4545
0.4545 0.4016 0.3391 0.1768 0.1768 0.2998 0.2998 0.1600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9229.57608662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.26763588
PAW double counting = 29783212.17670291-29782821.18096185
entropy T*S EENTRO = -0.01825071
eigenvalues EBANDS = -2041.78625367
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 336.01389990 eV
energy without entropy = 336.03215061 energy(sigma->0) = 336.01998347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.6930564E+02 (-0.9229946E+00)
number of electron 167.9999988 magnetization
augmentation part 2.9120594 magnetization
Broyden mixing:
rms(total) = 0.32822E+02 rms(broyden)= 0.32822E+02
rms(prec ) = 0.33705E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7625
2.2958 2.2958 2.1041 1.5711 1.2747 1.2747 0.8899 0.8899 0.8987 0.8987
0.4764 0.5474 0.5474 0.6142 0.6142 0.4878 0.4878 0.4905 0.4905 0.4539
0.4539 0.4014 0.3391 0.1768 0.1768 0.2998 0.2998 0.1812 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9255.83902508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.36620602
PAW double counting = 29854764.78316109-29854373.07420783
entropy T*S EENTRO = 0.04552820
eigenvalues EBANDS = -1945.09323482
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.31954155 eV
energy without entropy = 405.27401335 energy(sigma->0) = 405.30436548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.2079501E+02 (-0.1026786E+00)
number of electron 167.9999984 magnetization
augmentation part 2.9049636 magnetization
Broyden mixing:
rms(total) = 0.32481E+02 rms(broyden)= 0.32481E+02
rms(prec ) = 0.33354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7827
2.3860 2.3860 2.0678 1.5622 1.2837 1.2837 0.8763 0.8763 0.9018 0.9018
0.4765 0.6249 0.6249 0.5475 0.5475 0.6099 0.6099 0.4979 0.4979 0.5262
0.5262 0.4410 0.4410 0.4011 0.1768 0.1768 0.3000 0.3000 0.3378 0.2902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9265.75312732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.95109606
PAW double counting = 29769172.33332485-29768780.39769151
entropy T*S EENTRO = 0.03508193
eigenvalues EBANDS = -1914.18524603
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.11455195 eV
energy without entropy = 426.07947002 energy(sigma->0) = 426.10285797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.1249612E+02 (-0.1716492E+01)
number of electron 167.9999996 magnetization
augmentation part 2.2387787 magnetization
Broyden mixing:
rms(total) = 0.33025E+02 rms(broyden)= 0.33025E+02
rms(prec ) = 0.33957E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7804
2.4699 2.4699 2.0475 1.5589 1.2965 1.2965 0.8708 0.8708 0.8910 0.8910
0.7697 0.7697 0.4765 0.5474 0.5474 0.6265 0.6265 0.5003 0.5003 0.5215
0.5215 0.4400 0.4400 0.1768 0.1768 0.3871 0.2997 0.2997 0.3303 0.2857
0.2857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9292.36188132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.42217929
PAW double counting = 30364518.74405271-30364126.79477617
entropy T*S EENTRO = -0.04750948
eigenvalues EBANDS = -1875.48250996
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 438.61066904 eV
energy without entropy = 438.65817852 energy(sigma->0) = 438.62650553
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.8734394E+02 (-0.9307786E+01)
number of electron 167.9999993 magnetization
augmentation part 1.7633200 magnetization
Broyden mixing:
rms(total) = 0.30585E+02 rms(broyden)= 0.30585E+02
rms(prec ) = 0.31195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7839
2.5299 2.5299 2.0119 1.5802 1.2456 1.2456 0.8913 0.8913 0.8851 0.8851
0.9160 0.9160 0.4765 0.5474 0.5474 0.6353 0.6353 0.4997 0.4997 0.5104
0.5104 0.4645 0.4645 0.4120 0.1768 0.1768 0.3770 0.3770 0.3441 0.3000
0.3000 0.3021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9374.89470021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.32323961
PAW double counting = 30605602.15977576-30605209.36438982
entropy T*S EENTRO = -0.01230380
eigenvalues EBANDS = -1705.38812506
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 525.95461044 eV
energy without entropy = 525.96691424 energy(sigma->0) = 525.95871171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1357353E+02 (-0.2861693E+01)
number of electron 167.9999995 magnetization
augmentation part 1.5545475 magnetization
Broyden mixing:
rms(total) = 0.25977E+02 rms(broyden)= 0.25977E+02
rms(prec ) = 0.26496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7885
2.6156 2.6156 1.9819 1.5331 1.2253 1.2253 1.0167 1.0167 0.9136 0.9136
0.9533 0.9533 0.4765 0.5473 0.5473 0.6114 0.6114 0.5252 0.5252 0.4926
0.4926 0.5131 0.5131 0.4272 0.4272 0.1768 0.1768 0.2999 0.2999 0.3857
0.3480 0.3480 0.3113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9394.91540101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.16792963
PAW double counting = 31449917.89538959-31449524.88976808
entropy T*S EENTRO = -0.00361608
eigenvalues EBANDS = -1671.85750747
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 539.52814055 eV
energy without entropy = 539.53175663 energy(sigma->0) = 539.52934591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1883856E+02 (-0.3476650E+01)
number of electron 167.9999997 magnetization
augmentation part 1.2730242 magnetization
Broyden mixing:
rms(total) = 0.26351E+02 rms(broyden)= 0.26351E+02
rms(prec ) = 0.26677E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7680
2.6029 2.6029 1.9878 1.5548 1.2192 1.2192 0.9883 0.9883 0.9175 0.9175
0.9497 0.9497 0.4765 0.5473 0.5473 0.6097 0.6097 0.5357 0.5357 0.4939
0.4939 0.5088 0.5088 0.4190 0.4190 0.1768 0.1768 0.2999 0.2999 0.3756
0.3756 0.3706 0.3098 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9439.18323669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.28295903
PAW double counting = 31822391.03619441-31821997.68132666
entropy T*S EENTRO = -0.05852646
eigenvalues EBANDS = -1609.16047841
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 558.36669917 eV
energy without entropy = 558.42522562 energy(sigma->0) = 558.38620798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.2745284E+01 (-0.6339688E+00)
number of electron 167.9999996 magnetization
augmentation part 1.2236110 magnetization
Broyden mixing:
rms(total) = 0.26184E+02 rms(broyden)= 0.26184E+02
rms(prec ) = 0.26533E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7863
2.6547 2.6547 2.0340 1.6132 0.8805 1.1904 1.1904 0.9065 0.9065 0.9138
0.9138 1.0089 1.0089 0.4765 0.5473 0.5473 0.6224 0.6224 0.5737 0.5737
0.4997 0.4997 0.5074 0.5074 0.4691 0.4691 0.1768 0.1768 0.4141 0.2999
0.2999 0.3540 0.3540 0.3483 0.3054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9428.17119215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.13010231
PAW double counting = 31629734.75206958-31629341.53872710
entropy T*S EENTRO = -0.01628704
eigenvalues EBANDS = -1622.66566391
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 555.62141564 eV
energy without entropy = 555.63770268 energy(sigma->0) = 555.62684465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4023907E+02 (-0.1012733E+02)
number of electron 167.9999989 magnetization
augmentation part 1.1358152 magnetization
Broyden mixing:
rms(total) = 0.38012E+02 rms(broyden)= 0.38012E+02
rms(prec ) = 0.38204E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7711
2.6291 2.6291 2.0611 1.6425 1.1070 1.1645 1.1645 1.0137 1.0137 0.9045
0.9045 0.8987 0.8987 0.4765 0.5473 0.5473 0.6154 0.6154 0.5886 0.5886
0.4994 0.4994 0.5017 0.5017 0.4631 0.4631 0.1768 0.1768 0.4087 0.2999
0.2999 0.3413 0.3413 0.3462 0.3061 0.1220
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9481.18185179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.56142038
PAW double counting = 32076792.24927820-32076399.26174973
entropy T*S EENTRO = -0.02552385
eigenvalues EBANDS = -1609.09034166
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 515.38234551 eV
energy without entropy = 515.40786937 energy(sigma->0) = 515.39085347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.6642055E+01 (-0.4055594E+01)
number of electron 167.9999990 magnetization
augmentation part 1.1660064 magnetization
Broyden mixing:
rms(total) = 0.29262E+02 rms(broyden)= 0.29262E+02
rms(prec ) = 0.29529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7497
2.6354 2.6354 2.0416 1.6387 0.9872 1.1609 1.1609 1.0179 1.0179 0.9013
0.9013 0.9062 0.9062 0.4765 0.5473 0.5473 0.6124 0.6124 0.5899 0.5899
0.4987 0.4987 0.5037 0.5037 0.4614 0.4614 0.1768 0.1768 0.4091 0.2999
0.2999 0.3408 0.3408 0.3462 0.3064 0.0797 0.1467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9442.43522873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.12376866
PAW double counting = 32299716.30954706-32299323.72346902
entropy T*S EENTRO = 0.00018914
eigenvalues EBANDS = -1653.66563027
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 508.74029079 eV
energy without entropy = 508.74010165 energy(sigma->0) = 508.74022774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.9928065E+00 (-0.1758193E+00)
number of electron 167.9999990 magnetization
augmentation part 1.1992972 magnetization
Broyden mixing:
rms(total) = 0.29515E+02 rms(broyden)= 0.29515E+02
rms(prec ) = 0.29779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7466
2.6698 2.6698 2.0552 1.7016 1.0214 1.2183 1.2183 0.9942 0.9942 0.8980
0.8980 0.8757 0.8757 0.4765 0.5473 0.5473 0.6285 0.6285 0.5184 0.5184
0.4955 0.4955 0.3345 0.3345 0.4992 0.4992 0.4456 0.4456 0.3692 0.3670
0.3670 0.1768 0.1768 0.2999 0.2999 0.3108 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9443.48141187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.13718327
PAW double counting = 32307555.65860699-32307163.05095194
entropy T*S EENTRO = 0.00037831
eigenvalues EBANDS = -1651.66182145
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.73309726 eV
energy without entropy = 509.73271896 energy(sigma->0) = 509.73297116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.5184260E+02 (-0.6853753E+01)
number of electron 167.9999989 magnetization
augmentation part 1.2926127 magnetization
Broyden mixing:
rms(total) = 0.32395E+02 rms(broyden)= 0.32395E+02
rms(prec ) = 0.32712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7378
2.6865 2.6865 2.0411 1.7001 1.2291 1.2291 1.0138 0.9876 0.9876 0.8965
0.8965 0.8541 0.8541 0.4765 0.5473 0.5473 0.6300 0.6300 0.4539 0.4539
0.5423 0.5423 0.5011 0.5011 0.5020 0.5020 0.4601 0.4601 0.1768 0.1768
0.2999 0.2999 0.3882 0.3228 0.3228 0.3376 0.3037 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9484.96630042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.44538742
PAW double counting = 34076840.43386141-34076447.82587017
entropy T*S EENTRO = -0.00299677
eigenvalues EBANDS = -1662.32469693
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 457.89049851 eV
energy without entropy = 457.89349528 energy(sigma->0) = 457.89149743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1009764E+01 (-0.8916436E+00)
number of electron 167.9999989 magnetization
augmentation part 1.1068338 magnetization
Broyden mixing:
rms(total) = 0.30550E+02 rms(broyden)= 0.30550E+02
rms(prec ) = 0.30876E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
2.6916 2.6916 2.0422 1.6812 1.0601 1.2455 1.2455 0.9853 0.9853 0.8958
0.8958 0.8340 0.8340 0.4765 0.5473 0.5473 0.6297 0.6297 0.4935 0.4935
0.5377 0.5377 0.5003 0.5003 0.4992 0.4992 0.4560 0.4560 0.3760 0.3407
0.3407 0.1768 0.1768 0.3120 0.2999 0.2999 0.1529 0.1529 0.2756 0.2756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9489.67663622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.65810785
PAW double counting = 34437710.72758084-34437318.12677334
entropy T*S EENTRO = -0.02914200
eigenvalues EBANDS = -1658.80351679
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 456.88073430 eV
energy without entropy = 456.90987630 energy(sigma->0) = 456.89044830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.2033556E+01 (-0.1200430E+00)
number of electron 167.9999989 magnetization
augmentation part 1.1245140 magnetization
Broyden mixing:
rms(total) = 0.30956E+02 rms(broyden)= 0.30956E+02
rms(prec ) = 0.31291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
2.6911 2.6911 2.0462 1.6791 1.0855 1.2504 1.2504 0.9838 0.9838 0.8976
0.8976 0.8286 0.8286 0.4765 0.5473 0.5473 0.6299 0.6299 0.4911 0.4911
0.5370 0.5370 0.5004 0.5004 0.4989 0.4989 0.4566 0.4566 0.3794 0.2999
0.2999 0.3180 0.3177 0.3177 0.1519 0.1519 0.1768 0.1768 0.2312 0.2312
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9491.85454299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.55736191
PAW double counting = 34325636.11292372-34325243.44715955
entropy T*S EENTRO = -0.03802119
eigenvalues EBANDS = -1658.61449775
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 454.84717810 eV
energy without entropy = 454.88519929 energy(sigma->0) = 454.85985183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.9664318E+01 (-0.8562590E-01)
number of electron 167.9999989 magnetization
augmentation part 1.0750778 magnetization
Broyden mixing:
rms(total) = 0.30369E+02 rms(broyden)= 0.30369E+02
rms(prec ) = 0.30686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7260
2.7038 2.7038 2.0683 1.6646 1.2797 1.2940 1.2940 0.9018 0.9018 0.9680
0.9680 0.7916 0.7916 0.4765 0.5974 0.5974 0.5473 0.5473 0.6293 0.6293
0.5338 0.5338 0.3620 0.3620 0.4995 0.4995 0.5010 0.5010 0.4512 0.4512
0.1768 0.1768 0.3971 0.3971 0.2999 0.2999 0.3450 0.3450 0.3561 0.3079
0.1708 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9491.01767276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.46056118
PAW double counting = 34105489.93251857-34105097.16599816
entropy T*S EENTRO = -0.01764818
eigenvalues EBANDS = -1649.81137881
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 464.51149580 eV
energy without entropy = 464.52914398 energy(sigma->0) = 464.51737853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1065849E+01 (-0.5532996E-02)
number of electron 167.9999989 magnetization
augmentation part 1.0614562 magnetization
Broyden mixing:
rms(total) = 0.30112E+02 rms(broyden)= 0.30112E+02
rms(prec ) = 0.30430E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7566
2.7669 2.7669 2.3826 1.7298 1.5679 1.4000 1.4000 0.9093 0.9093 0.8802
0.8802 0.9127 0.9127 0.7094 0.7094 0.4765 0.5473 0.5473 0.4701 0.4701
0.5857 0.5857 0.5859 0.5859 0.5045 0.5045 0.5002 0.5002 0.4014 0.4014
0.4297 0.4297 0.1768 0.1768 0.4016 0.4016 0.4117 0.2999 0.2999 0.3497
0.3067 0.1722 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9490.36054330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.49557647
PAW double counting = 34178787.51494449-34178394.78295378
entropy T*S EENTRO = -0.00705618
eigenvalues EBANDS = -1651.54543453
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 463.44564713 eV
energy without entropy = 463.45270332 energy(sigma->0) = 463.44799920
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1102875E+02 (-0.2609099E+01)
number of electron 167.9999987 magnetization
augmentation part 0.8817571 magnetization
Broyden mixing:
rms(total) = 0.33995E+02 rms(broyden)= 0.33995E+02
rms(prec ) = 0.34249E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7393
2.7630 2.7630 2.3384 1.7077 1.5715 1.3915 1.3915 0.9094 0.9094 0.8731
0.8731 0.9122 0.9122 0.7036 0.7036 0.4765 0.5473 0.5473 0.4654 0.4654
0.5791 0.5791 0.5857 0.5857 0.1075 0.5037 0.5037 0.4998 0.4998 0.4161
0.4161 0.4250 0.4250 0.4061 0.4061 0.4116 0.1768 0.1768 0.2999 0.2999
0.3498 0.3067 0.1722 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9435.43797551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.74895211
PAW double counting = 34442658.14492263-34442266.02490059
entropy T*S EENTRO = 0.01984841
eigenvalues EBANDS = -1717.16506665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.41689435 eV
energy without entropy = 452.39704595 energy(sigma->0) = 452.41027822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.5487805E+00 (-0.2296563E+01)
number of electron 167.9999988 magnetization
augmentation part 0.9373835 magnetization
Broyden mixing:
rms(total) = 0.31834E+02 rms(broyden)= 0.31834E+02
rms(prec ) = 0.32132E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7307
2.6446 2.6446 2.2433 1.9756 0.7322 0.9425 0.9425 1.1569 1.1569 0.6523
0.6523 0.9775 0.9775 0.5428 0.5428 0.7096 0.7096 0.6472 0.6472 0.5611
0.5611 0.3048 0.3048 0.4766 0.4766 0.4760 0.4760 0.4934 0.4934 0.1643
0.1643 0.3267 0.3267 0.1842 0.1842 0.3257 0.3257 0.3865 0.3585 0.3585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9482.62554214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.03631439
PAW double counting = 34026735.52031224-34026343.14020138
entropy T*S EENTRO = -0.01717038
eigenvalues EBANDS = -1669.93915179
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.96567489 eV
energy without entropy = 452.98284528 energy(sigma->0) = 452.97139835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1508
total energy-change (2. order) :-0.1102413E+03 (-0.4107759E+03)
number of electron 167.9999982 magnetization
augmentation part 0.6746361 magnetization
Broyden mixing:
rms(total) = 0.18910E+02 rms(broyden)= 0.18909E+02
rms(prec ) = 0.20821E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7313
2.6620 2.6620 2.0444 1.9698 1.0215 0.9581 0.9581 1.1261 1.1261 0.5862
0.5862 1.0768 1.0768 0.5566 0.5566 0.3587 0.3587 0.6727 0.6727 0.5384
0.5384 0.6702 0.6273 0.6273 0.4398 0.4398 0.4919 0.4919 0.5125 0.5125
0.1587 0.1587 0.1859 0.1859 0.3167 0.3167 0.2731 0.3699 0.3699 0.3644
0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9536.23085334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.26179353
PAW double counting = 31214207.53824247-31213821.53068536
entropy T*S EENTRO = 0.00941095
eigenvalues EBANDS = -1739.45460640
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 342.72441581 eV
energy without entropy = 342.71500486 energy(sigma->0) = 342.72127883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.4307772E+02 (-0.2503532E+02)
number of electron 167.9999973 magnetization
augmentation part 1.6595358 magnetization
Broyden mixing:
rms(total) = 0.16907E+02 rms(broyden)= 0.16907E+02
rms(prec ) = 0.18307E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7424
2.6755 2.6755 1.9183 1.9624 1.3508 0.9440 0.9440 1.1788 1.1788 1.1843
1.1843 0.5663 0.5663 0.7592 0.7592 0.5606 0.5606 0.3623 0.3623 0.6448
0.6448 0.5576 0.5576 0.4489 0.4489 0.6062 0.4886 0.4886 0.5214 0.5214
0.1581 0.1581 0.1850 0.1850 0.4857 0.3131 0.3131 0.2731 0.3680 0.3680
0.3753 0.3753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9527.25201955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.34522222
PAW double counting = 31623293.98004009-31622908.33952639
entropy T*S EENTRO = -0.00402553
eigenvalues EBANDS = -1701.05866526
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.80213955 eV
energy without entropy = 385.80616507 energy(sigma->0) = 385.80348139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.6199496E+01 (-0.7857156E+01)
number of electron 167.9999983 magnetization
augmentation part 2.0040070 magnetization
Broyden mixing:
rms(total) = 0.21907E+02 rms(broyden)= 0.21907E+02
rms(prec ) = 0.22937E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7504
2.6246 2.6246 1.6793 1.6793 1.9889 1.3481 1.3481 1.1730 1.1730 0.9204
0.9204 0.5584 0.5584 0.8464 0.8464 0.5766 0.5766 0.3528 0.3528 0.6614
0.6614 0.4438 0.4438 0.5611 0.5611 0.6516 0.6027 0.6027 0.4528 0.4528
0.1578 0.1578 0.4786 0.4786 0.1837 0.1837 0.3149 0.3149 0.2767 0.3764
0.3764 0.3630 0.3630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9536.09858000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.03526908
PAW double counting = 31156754.65162646-31156370.57203670
entropy T*S EENTRO = -0.00117140
eigenvalues EBANDS = -1698.54357784
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 379.60264357 eV
energy without entropy = 379.60381497 energy(sigma->0) = 379.60303404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) : 0.6580102E+02 (-0.4983529E+01)
number of electron 167.9999983 magnetization
augmentation part 2.4738781 magnetization
Broyden mixing:
rms(total) = 0.32501E+02 rms(broyden)= 0.32500E+02
rms(prec ) = 0.32930E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7431
2.5710 2.5710 1.6871 1.6871 2.0559 1.3395 1.3395 1.1561 1.1561 0.9185
0.9185 0.5512 0.5512 0.8727 0.8727 0.5865 0.5865 0.6954 0.6954 0.3514
0.3514 0.6281 0.6281 0.4506 0.4506 0.6276 0.5246 0.5246 0.1577 0.1577
0.4272 0.4272 0.4939 0.4939 0.1843 0.1843 0.3117 0.3117 0.2715 0.3978
0.3992 0.3992 0.3655 0.3655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9635.56509711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.79237177
PAW double counting = 30011845.72552509-30011462.30753276
entropy T*S EENTRO = -0.04423395
eigenvalues EBANDS = -1535.32848774
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.40365926 eV
energy without entropy = 445.44789321 energy(sigma->0) = 445.41840391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.5885695E+02 (-0.5552309E+01)
number of electron 167.9999987 magnetization
augmentation part 2.5511153 magnetization
Broyden mixing:
rms(total) = 0.31723E+02 rms(broyden)= 0.31723E+02
rms(prec ) = 0.32002E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7113
2.3768 1.8361 1.8361 1.6526 1.6526 1.0000 1.0000 1.3631 1.0129 1.0129
0.4916 0.3342 0.7415 0.7415 0.5937 0.5937 0.8596 0.6824 0.6824 0.2544
0.2544 0.6832 0.4806 0.4806 0.3747 0.3747 0.4738 0.4738 0.4912 0.4912
0.4857 0.1401 0.3803 0.3803 0.2449 0.2449 0.2928 0.2928 0.3474 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9693.11485227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.61653551
PAW double counting = 29115229.64579953-29114845.68754639
entropy T*S EENTRO = 0.01589451
eigenvalues EBANDS = -1419.34633564
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 504.26060921 eV
energy without entropy = 504.24471470 energy(sigma->0) = 504.25531104
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1032770E+03 (-0.5048869E+02)
number of electron 167.9999997 magnetization
augmentation part 0.8502076 magnetization
Broyden mixing:
rms(total) = 0.17431E+02 rms(broyden)= 0.17431E+02
rms(prec ) = 0.17672E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7015
2.4185 1.6585 1.6585 1.8151 1.8151 1.0047 1.0047 1.0107 1.0107 0.4318
0.4318 1.0773 1.0773 0.7633 0.7633 0.5538 0.5538 0.2476 0.2476 0.5098
0.5098 0.6785 0.6785 0.7119 0.3916 0.3916 0.4988 0.4988 0.5076 0.5076
0.1415 0.1415 0.3838 0.3838 0.3133 0.3133 0.2702 0.2702 0.3881 0.3881
0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9834.63991707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.96346653
PAW double counting = 32524426.60810985-32524040.56335160
entropy T*S EENTRO = 0.01150124
eigenvalues EBANDS = -1171.97329622
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 607.53762670 eV
energy without entropy = 607.52612546 energy(sigma->0) = 607.53379295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.4796228E+02 (-0.4131823E+02)
number of electron 167.9999987 magnetization
augmentation part 0.8729129 magnetization
Broyden mixing:
rms(total) = 0.23352E+02 rms(broyden)= 0.23352E+02
rms(prec ) = 0.23992E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6951
2.4294 1.6569 1.6569 1.8227 1.8227 0.9992 0.9992 0.5991 1.0401 1.0401
1.0249 1.0249 0.3041 0.7309 0.7309 0.4872 0.4872 0.5619 0.5619 0.6862
0.6862 0.6994 0.2604 0.2604 0.5157 0.5157 0.3572 0.3572 0.5061 0.5061
0.4597 0.4597 0.2287 0.2287 0.1502 0.2228 0.3672 0.3672 0.3099 0.3099
0.3793 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9898.48958452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.68067716
PAW double counting = 32138028.55550476-32137641.55374276
entropy T*S EENTRO = 0.00827649
eigenvalues EBANDS = -1154.75690124
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 559.57534385 eV
energy without entropy = 559.56706736 energy(sigma->0) = 559.57258502
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.1942551E+03 (-0.4731231E+02)
number of electron 168.0000010 magnetization
augmentation part 0.1171178 magnetization
Broyden mixing:
rms(total) = 0.25691E+02 rms(broyden)= 0.25691E+02
rms(prec ) = 0.28173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
2.4554 1.6390 1.6390 1.8392 1.8392 1.0075 1.0075 0.7431 1.0425 1.0425
1.0472 1.0472 0.2835 0.7723 0.7723 0.4712 0.4712 0.7207 0.7207 0.5688
0.5688 0.2656 0.2656 0.6604 0.5371 0.5371 0.3145 0.3145 0.4535 0.4535
0.4748 0.4748 0.1388 0.1388 0.2528 0.2528 0.3914 0.3914 0.3132 0.3132
0.3775 0.3775 0.3049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9989.95516470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.58299204
PAW double counting = 30724302.30899018-30723913.97931565
entropy T*S EENTRO = -0.00181734
eigenvalues EBANDS = -1257.76657247
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 365.32022602 eV
energy without entropy = 365.32204336 energy(sigma->0) = 365.32083180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.9417280E+02 (-0.2847378E+02)
number of electron 167.9999991 magnetization
augmentation part 0.9340992 magnetization
Broyden mixing:
rms(total) = 0.30675E+02 rms(broyden)= 0.30675E+02
rms(prec ) = 0.33657E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6813
2.4534 1.8415 1.8415 1.6550 1.6550 0.8523 1.0347 1.0347 1.0388 1.0388
1.0615 1.0615 0.7717 0.7717 0.7160 0.7160 0.5062 0.5062 0.1951 0.5594
0.5594 0.1161 0.2546 0.2546 0.6600 0.5274 0.5274 0.3442 0.3442 0.4555
0.4555 0.4739 0.4739 0.1294 0.2349 0.2349 0.3891 0.3891 0.3720 0.3720
0.3129 0.3129 0.1757 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9990.84956367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.84064212
PAW double counting = 29989360.50129409-29988971.71438850
entropy T*S EENTRO = -0.01607745
eigenvalues EBANDS = -1350.74559878
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.14742177 eV
energy without entropy = 271.16349922 energy(sigma->0) = 271.15278092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.2784630E+02 (-0.4391169E+01)
number of electron 167.9999991 magnetization
augmentation part 0.9388398 magnetization
Broyden mixing:
rms(total) = 0.33189E+02 rms(broyden)= 0.33189E+02
rms(prec ) = 0.36299E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.5195 1.9181 1.9181 1.6086 0.9340 0.9340 1.0516 1.0516 1.0103 1.0103
1.0510 0.3740 0.3740 0.4935 0.4935 0.6964 0.6964 0.5655 0.5655 0.4371
0.4371 0.0646 0.0646 0.2128 0.2128 0.5008 0.5008 0.5148 0.5148 0.4309
0.4070 0.4070 0.3120 0.3120 0.1196 0.3480 0.1790 0.2388 0.2577 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10008.17477737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.21476028
PAW double counting = 30087720.97782922-30087332.32274882
entropy T*S EENTRO = -0.02607754
eigenvalues EBANDS = -1361.49897963
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 243.30112011 eV
energy without entropy = 243.32719764 energy(sigma->0) = 243.30981262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.3531215E+02 (-0.1658036E+01)
number of electron 167.9999994 magnetization
augmentation part 1.1240986 magnetization
Broyden mixing:
rms(total) = 0.30393E+02 rms(broyden)= 0.30393E+02
rms(prec ) = 0.33915E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6327
2.5296 1.9053 1.9053 1.5972 0.9359 0.9359 1.0394 1.0394 0.9760 0.9760
1.0513 0.3393 0.3393 0.4849 0.4849 0.5831 0.5831 0.6698 0.6698 0.0855
0.0855 0.3775 0.3775 0.5013 0.5013 0.5355 0.5355 0.4767 0.4767 0.2480
0.2480 0.4308 0.3048 0.3048 0.3505 0.0663 0.1326 0.1326 0.2611 0.2611
0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10016.37710918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.67277848
PAW double counting = 29716385.31406746-29715996.87375951
entropy T*S EENTRO = -0.00454175
eigenvalues EBANDS = -1388.87358344
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.98896603 eV
energy without entropy = 207.99350777 energy(sigma->0) = 207.99047994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.4476511E+01 (-0.6562884E+00)
number of electron 167.9999994 magnetization
augmentation part 1.1567885 magnetization
Broyden mixing:
rms(total) = 0.30363E+02 rms(broyden)= 0.30363E+02
rms(prec ) = 0.33896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6169
2.5212 1.9313 1.9313 1.5590 0.9328 0.9328 1.0327 1.0327 1.0717 0.9522
0.9522 0.3346 0.3346 0.4805 0.4805 0.5911 0.5911 0.6562 0.6562 0.5475
0.5475 0.4920 0.4920 0.3737 0.3737 0.0806 0.0806 0.4771 0.4771 0.2576
0.2576 0.4300 0.0017 0.3093 0.3093 0.0621 0.3505 0.2627 0.2627 0.1278
0.1992 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10016.30422153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.68366256
PAW double counting = 29717515.90999174-29717127.51244266
entropy T*S EENTRO = -0.00326400
eigenvalues EBANDS = -1393.39238463
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 203.51245544 eV
energy without entropy = 203.51571944 energy(sigma->0) = 203.51354344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1334279E+02 (-0.1729362E+01)
number of electron 167.9999991 magnetization
augmentation part 1.1332530 magnetization
Broyden mixing:
rms(total) = 0.29459E+02 rms(broyden)= 0.29459E+02
rms(prec ) = 0.32997E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
2.5131 1.9306 1.9306 1.6208 1.0256 1.0256 0.9033 0.9033 1.0838 0.9482
0.9482 0.3261 0.3261 0.4972 0.4972 0.5944 0.5944 0.6648 0.6648 0.4992
0.4992 0.5402 0.5402 0.3771 0.3771 0.4795 0.4795 0.1182 0.1182 0.0618
0.2642 0.2642 0.0032 0.4255 0.2944 0.2944 0.3511 0.2852 0.2852 0.1712
0.1712 0.1236 0.1574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10013.78732050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.63423807
PAW double counting = 29750354.47238165-29749966.02793553
entropy T*S EENTRO = 0.03930451
eigenvalues EBANDS = -1382.60653890
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.85524326 eV
energy without entropy = 216.81593875 energy(sigma->0) = 216.84214176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.1899415E+01 (-0.5908845E-01)
number of electron 167.9999991 magnetization
augmentation part 1.1592470 magnetization
Broyden mixing:
rms(total) = 0.29357E+02 rms(broyden)= 0.29357E+02
rms(prec ) = 0.32891E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6014
2.5059 1.9555 1.9555 1.6876 1.0303 1.0303 0.9061 0.9061 1.0953 0.9006
0.9006 0.3498 0.3498 0.4885 0.4885 0.7231 0.7231 0.5998 0.5998 0.1308
0.1308 0.3843 0.3843 0.4892 0.4892 0.5123 0.5123 0.4820 0.4820 0.4329
0.0167 0.0167 0.1438 0.1438 0.2376 0.2376 0.2925 0.2925 0.3511 0.1111
0.2713 0.2713 0.2242 0.2242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10013.22094088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.61235045
PAW double counting = 29766288.19143495-29765899.74781160
entropy T*S EENTRO = 0.03790261
eigenvalues EBANDS = -1381.24939096
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 218.75465854 eV
energy without entropy = 218.71675594 energy(sigma->0) = 218.74202434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1040619E+02 (-0.1490057E+00)
number of electron 167.9999992 magnetization
augmentation part 1.0738584 magnetization
Broyden mixing:
rms(total) = 0.30183E+02 rms(broyden)= 0.30183E+02
rms(prec ) = 0.33779E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
2.5271 2.0500 1.6851 1.6851 1.4079 0.9382 0.9382 0.6101 0.6101 0.7169
0.7169 0.8114 0.3002 0.3002 0.3737 0.3737 0.4884 0.4884 0.5509 0.5509
0.3478 0.3478 0.4836 0.3912 0.3912 0.4117 0.4117 0.3896 0.3896 0.0593
0.2853 0.2853 0.0041 0.1018 0.1018 0.1394 0.1394 0.2574 0.1947 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10021.18144840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.69127380
PAW double counting = 29821035.90434985-29820647.49216556
entropy T*S EENTRO = 0.00289959
eigenvalues EBANDS = -1383.70755228
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 208.34847096 eV
energy without entropy = 208.34557136 energy(sigma->0) = 208.34750443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1806331E+02 (-0.3517588E+01)
number of electron 168.0000003 magnetization
augmentation part 1.1419466 magnetization
Broyden mixing:
rms(total) = 0.24539E+02 rms(broyden)= 0.24539E+02
rms(prec ) = 0.28567E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5777
2.5181 2.0571 1.6488 1.6488 1.4495 0.9120 0.9120 0.5752 0.5752 0.7481
0.7481 0.3373 0.3373 0.7755 0.4644 0.4644 0.6255 0.5548 0.5548 0.4792
0.4792 0.2748 0.2748 0.4541 0.4541 0.4071 0.4071 0.3957 0.3957 0.0640
0.2484 0.2484 0.0023 0.2539 0.2068 0.2068 0.1367 0.1367 0.0662 0.0937
0.0937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10005.30309652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.44637690
PAW double counting = 28461295.23954234-28460906.90710006
entropy T*S EENTRO = 0.01808434
eigenvalues EBANDS = -1418.33975808
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 190.28516288 eV
energy without entropy = 190.26707854 energy(sigma->0) = 190.27913476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2749958E+02 (-0.1155510E+01)
number of electron 167.9999996 magnetization
augmentation part 0.8688255 magnetization
Broyden mixing:
rms(total) = 0.23224E+02 rms(broyden)= 0.23224E+02
rms(prec ) = 0.27358E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5755
2.5189 2.0560 1.6079 1.6079 1.5459 0.9141 0.9141 0.7683 0.7683 0.8124
0.5610 0.5610 0.3633 0.3633 0.6424 0.6424 0.4602 0.4602 0.5865 0.4385
0.4385 0.4710 0.4710 0.4236 0.4236 0.4160 0.4160 0.2944 0.2944 0.1329
0.1329 0.0533 0.0208 0.0208 0.1668 0.1668 0.0544 0.2854 0.2854 0.2097
0.2097 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10001.02859896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.75075429
PAW double counting = 28204708.55334403-28204320.22385202
entropy T*S EENTRO = -0.00093407
eigenvalues EBANDS = -1395.39708734
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 217.78473990 eV
energy without entropy = 217.78567396 energy(sigma->0) = 217.78505125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.2241703E+02 (-0.4380044E+00)
number of electron 167.9999994 magnetization
augmentation part 0.8873982 magnetization
Broyden mixing:
rms(total) = 0.21948E+02 rms(broyden)= 0.21948E+02
rms(prec ) = 0.25979E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
2.5366 2.0926 1.5910 1.5910 1.5138 0.9077 0.9077 0.8005 0.8005 0.5885
0.5885 0.3812 0.3812 0.7954 0.6515 0.6515 0.4276 0.4276 0.6035 0.1041
0.1671 0.1671 0.4508 0.4508 0.3528 0.3528 0.4820 0.4820 0.4283 0.4283
0.4136 0.4136 0.0180 0.0180 0.2626 0.2626 0.1369 0.1369 0.0756 0.2874
0.2874 0.1793 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9994.51133174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.85569759
PAW double counting = 28166234.77247546-28165846.46772524
entropy T*S EENTRO = -0.02556656
eigenvalues EBANDS = -1379.55289174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 240.20177173 eV
energy without entropy = 240.22733829 energy(sigma->0) = 240.21029392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.4075405E+02 (-0.1266193E+01)
number of electron 167.9999995 magnetization
augmentation part 0.8340185 magnetization
Broyden mixing:
rms(total) = 0.19982E+02 rms(broyden)= 0.19982E+02
rms(prec ) = 0.23750E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5801
2.5208 2.0968 1.6090 1.6090 1.4867 0.9206 0.9206 0.6669 0.6669 0.8665
0.7648 0.7648 0.3969 0.3969 0.3518 0.6924 0.6924 0.5069 0.5069 0.2551
0.2551 0.4416 0.4416 0.4709 0.4709 0.0808 0.4313 0.4313 0.4390 0.4390
0.4399 0.3751 0.3751 0.0964 0.0964 0.0036 0.2223 0.2223 0.0827 0.0827
0.2884 0.2884 0.1776 0.1776
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9992.97514758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.61405313
PAW double counting = 27958966.69930383-27958578.62517795
entropy T*S EENTRO = -0.03997992
eigenvalues EBANDS = -1340.84834872
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 280.95581674 eV
energy without entropy = 280.99579667 energy(sigma->0) = 280.96914339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2080230E+02 (-0.8656112E+00)
number of electron 167.9999997 magnetization
augmentation part 0.7564114 magnetization
Broyden mixing:
rms(total) = 0.19519E+02 rms(broyden)= 0.19519E+02
rms(prec ) = 0.23737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5783
2.4594 2.1527 1.4998 1.4998 1.4354 0.8716 0.8716 0.9047 0.9047 0.7816
0.7816 0.4649 0.4649 0.5416 0.5416 0.1848 0.1848 0.2565 0.2565 0.4342
0.4342 0.4768 0.4768 0.5125 0.5125 0.4607 0.4607 0.2563 0.2563 0.3010
0.3010 0.2732 0.2732 0.0143 0.1219 0.1219 0.0591 0.0591 0.1331 0.1331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9989.11337914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.81018629
PAW double counting = 28080200.67004107-28079812.30397715
entropy T*S EENTRO = -0.02189841
eigenvalues EBANDS = -1365.01857374
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.15351288 eV
energy without entropy = 260.17541129 energy(sigma->0) = 260.16081235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1412
total energy-change (2. order) : 0.3718770E+03 (-0.1563667E+03)
number of electron 167.9999991 magnetization
augmentation part 0.7828050 magnetization
Broyden mixing:
rms(total) = 0.13761E+02 rms(broyden)= 0.13760E+02
rms(prec ) = 0.14067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5762
2.4731 1.9618 1.9618 1.5098 1.1086 0.9061 0.9061 0.8480 0.8480 0.7934
0.7934 0.5903 0.5903 0.6939 0.4384 0.4384 0.5368 0.5368 0.4271 0.4271
0.4659 0.4659 0.3087 0.3087 0.1686 0.2346 0.2346 0.1392 0.4267 0.3791
0.2994 0.2994 0.2694 0.2694 0.0058 0.0024 0.0918 0.0918 0.1370 0.1370
0.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9716.24048185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.48027938
PAW double counting = 28431954.14258455-28431567.18921683
entropy T*S EENTRO = -0.01711795
eigenvalues EBANDS = -1264.27664242
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.03051885 eV
energy without entropy = 632.04763680 energy(sigma->0) = 632.03622484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3474465E+02 (-0.3221805E+02)
number of electron 167.9999993 magnetization
augmentation part 0.9894861 magnetization
Broyden mixing:
rms(total) = 0.15564E+02 rms(broyden)= 0.15564E+02
rms(prec ) = 0.15753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5832
2.3542 2.3247 1.5460 1.5460 1.4419 0.9562 0.9562 0.9160 0.9160 0.7261
0.7261 0.6219 0.6219 0.4487 0.4487 0.3075 0.3075 0.2249 0.2249 0.5497
0.5497 0.5381 0.5381 0.4571 0.4571 0.3659 0.3659 0.4746 0.3441 0.3441
0.2379 0.2379 0.3517 0.2637 0.2637 0.0247 0.0247 0.0618 0.0618 0.0910
0.1525 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9727.46768519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.59316908
PAW double counting = 27358665.92495793-27358278.55759322
entropy T*S EENTRO = 0.01809938
eigenvalues EBANDS = -1288.35619147
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 597.28587046 eV
energy without entropy = 597.26777108 energy(sigma->0) = 597.27983734
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.8273916E+01 (-0.3391822E+01)
number of electron 167.9999981 magnetization
augmentation part 1.1232499 magnetization
Broyden mixing:
rms(total) = 0.16340E+02 rms(broyden)= 0.16340E+02
rms(prec ) = 0.16569E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5822
2.3939 2.3939 1.5264 1.5264 1.4679 1.0047 1.0047 0.8901 0.8901 0.7012
0.7012 0.6347 0.6347 0.4697 0.4697 0.2997 0.2997 0.5347 0.5347 0.4700
0.4700 0.3947 0.3947 0.2113 0.2113 0.5441 0.4975 0.4975 0.4685 0.3381
0.3381 0.3647 0.2045 0.2045 0.2374 0.2374 0.0131 0.0131 0.0800 0.0800
0.1477 0.1194 0.1194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9749.95956143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.13693359
PAW double counting = 26973078.27509659-26972690.91194663
entropy T*S EENTRO = 0.00851241
eigenvalues EBANDS = -1274.66819407
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 589.01195442 eV
energy without entropy = 589.00344201 energy(sigma->0) = 589.00911695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3787489E+01 (-0.4336382E+00)
number of electron 167.9999979 magnetization
augmentation part 1.1979467 magnetization
Broyden mixing:
rms(total) = 0.17329E+02 rms(broyden)= 0.17329E+02
rms(prec ) = 0.17570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5975
2.4687 2.4687 1.5307 1.5307 1.4568 1.0326 1.0326 0.8679 0.8679 0.8619
0.8619 0.6054 0.6054 0.4556 0.4556 0.5918 0.5918 0.6978 0.2022 0.2022
0.2482 0.2482 0.4131 0.4131 0.5573 0.4576 0.4576 0.5050 0.5050 0.2720
0.2720 0.0146 0.0104 0.0802 0.0802 0.3069 0.3069 0.4267 0.2958 0.2958
0.3549 0.1204 0.1204 0.1423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9774.77409630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.69821892
PAW double counting = 26602024.51549418-26601637.13628876
entropy T*S EENTRO = -0.00597012
eigenvalues EBANDS = -1254.20400642
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 585.22446544 eV
energy without entropy = 585.23043557 energy(sigma->0) = 585.22645548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4307096E+01 (-0.1975033E+01)
number of electron 167.9999979 magnetization
augmentation part 1.2795662 magnetization
Broyden mixing:
rms(total) = 0.20140E+02 rms(broyden)= 0.20140E+02
rms(prec ) = 0.20504E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6108
2.4843 2.3428 1.9596 1.3023 1.3023 1.2554 0.8146 0.8146 0.4911 0.4911
0.3160 0.3160 0.8434 0.8434 0.6623 0.6623 0.6619 0.5557 0.5557 0.5472
0.5472 0.1620 0.1620 0.4721 0.4721 0.4068 0.4068 0.4154 0.3706 0.3706
0.2721 0.2721 0.0093 0.0716 0.0716 0.1006 0.1006 0.1634 0.1634 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9815.94535098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.33064959
PAW double counting = 26300473.66278914-26300086.38534587
entropy T*S EENTRO = 0.03068842
eigenvalues EBANDS = -1217.90717509
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 580.91736918 eV
energy without entropy = 580.88668076 energy(sigma->0) = 580.90713971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.2853878E+01 (-0.5024600E+02)
number of electron 168.0000011 magnetization
augmentation part 1.5029513 magnetization
Broyden mixing:
rms(total) = 0.14444E+02 rms(broyden)= 0.14444E+02
rms(prec ) = 0.14903E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6137
2.5360 2.2874 1.8089 1.8089 0.8818 0.8818 0.9906 0.9906 1.0256 0.9625
0.9625 0.4605 0.4605 0.2968 0.2968 0.6153 0.6153 0.6818 0.1454 0.1454
0.4773 0.4773 0.3779 0.3779 0.5118 0.5118 0.4827 0.4827 0.3224 0.3224
0.3560 0.3560 0.0095 0.1430 0.1430 0.0803 0.0803 0.2846 0.1254 0.1933
0.1933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9672.67748698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.42644845
PAW double counting = 28192721.52819509-28192335.76913814
entropy T*S EENTRO = 0.01254159
eigenvalues EBANDS = -1357.88042712
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 583.77124685 eV
energy without entropy = 583.75870526 energy(sigma->0) = 583.76706632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) : 0.3100172E+02 (-0.7311191E+01)
number of electron 167.9999964 magnetization
augmentation part 1.1870145 magnetization
Broyden mixing:
rms(total) = 0.14340E+02 rms(broyden)= 0.14340E+02
rms(prec ) = 0.14622E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
2.5707 2.2923 1.9507 1.9507 0.9123 0.9123 0.9696 0.9696 0.9880 0.9880
0.8577 0.4690 0.4690 0.7332 0.7332 0.2665 0.2665 0.2502 0.2502 0.5576
0.5576 0.5391 0.5391 0.4272 0.4272 0.5492 0.5388 0.2826 0.2826 0.3904
0.3904 0.3178 0.3178 0.0080 0.1543 0.1543 0.2863 0.0832 0.0832 0.1229
0.1962 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9705.88321650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.65699927
PAW double counting = 28348777.22490636-28348390.61438699
entropy T*S EENTRO = 0.01798668
eigenvalues EBANDS = -1293.76043143
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.77297136 eV
energy without entropy = 614.75498468 energy(sigma->0) = 614.76697580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.5353239E+01 (-0.2461289E+01)
number of electron 167.9999966 magnetization
augmentation part 1.0765426 magnetization
Broyden mixing:
rms(total) = 0.13362E+02 rms(broyden)= 0.13362E+02
rms(prec ) = 0.13531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6356
2.5783 2.3332 1.9688 1.9688 0.9381 0.9381 1.0264 1.0264 1.0184 1.0184
0.9088 0.9088 0.4669 0.4669 0.3570 0.3570 0.7529 0.2154 0.2154 0.5708
0.5708 0.5925 0.4407 0.4407 0.5156 0.5156 0.5057 0.5057 0.3592 0.3592
0.3719 0.3719 0.2299 0.2299 0.0065 0.1511 0.1511 0.2828 0.0929 0.0929
0.1243 0.2044 0.1808
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9727.62858541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.79168742
PAW double counting = 28468341.72251218-28467954.77424012
entropy T*S EENTRO = -0.01858778
eigenvalues EBANDS = -1267.09769011
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 620.12621015 eV
energy without entropy = 620.14479793 energy(sigma->0) = 620.13240608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1893129E+01 (-0.1839626E+01)
number of electron 167.9999955 magnetization
augmentation part 1.1178371 magnetization
Broyden mixing:
rms(total) = 0.13528E+02 rms(broyden)= 0.13528E+02
rms(prec ) = 0.13816E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.5351 2.5351 1.9585 1.9585 1.2856 1.2856 0.8966 0.8966 1.0079 1.0079
0.8717 0.8717 0.9115 0.4583 0.4583 0.3347 0.3347 0.2366 0.2366 0.6854
0.6064 0.6064 0.5085 0.5085 0.5492 0.5051 0.5051 0.3337 0.3337 0.3937
0.3937 0.4111 0.2373 0.2373 0.0070 0.1521 0.1521 0.3318 0.2918 0.0893
0.0893 0.2078 0.1268 0.1625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9745.78775886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.54591675
PAW double counting = 28599660.02591635-28599273.07283033
entropy T*S EENTRO = 0.02712980
eigenvalues EBANDS = -1251.63640678
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.23308090 eV
energy without entropy = 618.20595110 energy(sigma->0) = 618.22403764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.3321806E+01 (-0.1507453E+01)
number of electron 167.9999973 magnetization
augmentation part 1.1888933 magnetization
Broyden mixing:
rms(total) = 0.12660E+02 rms(broyden)= 0.12660E+02
rms(prec ) = 0.12867E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6718
2.5584 2.5584 1.9420 1.9420 1.4831 1.3140 1.3140 1.0943 1.0943 0.8038
0.8038 0.2793 0.2793 0.5519 0.5519 0.6927 0.6927 0.1768 0.5813 0.5813
0.5067 0.5067 0.0842 0.3952 0.3952 0.0027 0.1892 0.1892 0.3800 0.3800
0.4486 0.4486 0.4137 0.0898 0.0898 0.2279 0.2279 0.2045 0.2045 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9783.54141534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.71174900
PAW double counting = 28747444.85798441-28747057.47702983
entropy T*S EENTRO = 0.02360292
eigenvalues EBANDS = -1211.15111789
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 621.55488723 eV
energy without entropy = 621.53128431 energy(sigma->0) = 621.54701959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.7846388E+00 (-0.2444644E+01)
number of electron 167.9999957 magnetization
augmentation part 1.1668268 magnetization
Broyden mixing:
rms(total) = 0.14966E+02 rms(broyden)= 0.14965E+02
rms(prec ) = 0.15149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6825
2.6634 2.4488 2.0015 2.0015 1.6107 1.4079 1.4079 1.1090 0.9982 0.8469
0.8469 0.2387 0.2387 0.5200 0.5200 0.6291 0.6291 0.7084 0.7084 0.1023
0.1023 0.5708 0.5708 0.3872 0.3872 0.5430 0.5430 0.2062 0.2062 0.0008
0.4789 0.4106 0.3721 0.3721 0.0692 0.0994 0.2250 0.2250 0.1992 0.1992
0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9812.10444183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.65135095
PAW double counting = 29253014.65806158-29252626.76623055
entropy T*S EENTRO = 0.04403149
eigenvalues EBANDS = -1182.27435959
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.33952602 eV
energy without entropy = 622.29549453 energy(sigma->0) = 622.32484885
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2908892E+01 (-0.1240170E+01)
number of electron 168.0000014 magnetization
augmentation part 1.2279744 magnetization
Broyden mixing:
rms(total) = 0.15673E+02 rms(broyden)= 0.15673E+02
rms(prec ) = 0.15804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6849
2.6785 2.4488 2.0292 2.0292 1.7101 1.3865 1.3865 1.1812 0.8897 0.8897
1.0141 0.2595 0.2595 0.6506 0.6506 0.5165 0.5165 0.7464 0.7464 0.1296
0.1296 0.5888 0.5888 0.3691 0.3691 0.4331 0.4331 0.5021 0.4689 0.4689
0.4191 0.3741 0.0026 0.1567 0.1567 0.2154 0.2154 0.0757 0.0914 0.2004
0.2004 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9763.28738424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.65882593
PAW double counting = 29551605.67885433-29551217.65003997
entropy T*S EENTRO = -0.02852204
eigenvalues EBANDS = -1227.25442969
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 625.24841828 eV
energy without entropy = 625.27694032 energy(sigma->0) = 625.25792563
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2996777E+00 (-0.3697182E+00)
number of electron 167.9999971 magnetization
augmentation part 1.3113891 magnetization
Broyden mixing:
rms(total) = 0.16377E+02 rms(broyden)= 0.16377E+02
rms(prec ) = 0.16491E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6964
2.6901 2.4646 2.0193 2.0193 1.7528 1.3471 1.3471 1.0629 1.0629 1.1548
1.0236 0.8267 0.8267 0.6801 0.6801 0.5747 0.5747 0.4184 0.4184 0.1534
0.1534 0.4790 0.4790 0.5474 0.5474 0.1929 0.1929 0.4126 0.4126 0.4760
0.4760 0.0059 0.1051 0.1051 0.4559 0.4064 0.1308 0.1308 0.1755 0.1755
0.1921 0.2674 0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9751.05915276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.08101320
PAW double counting = 29634995.63222050-29634607.28117820
entropy T*S EENTRO = -0.04431087
eigenvalues EBANDS = -1239.51096530
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.94874055 eV
energy without entropy = 624.99305141 energy(sigma->0) = 624.96351084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1189269E+01 (-0.1043423E+00)
number of electron 167.9999975 magnetization
augmentation part 1.3261127 magnetization
Broyden mixing:
rms(total) = 0.16399E+02 rms(broyden)= 0.16399E+02
rms(prec ) = 0.16529E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6973
2.6904 2.4667 2.1344 1.8884 1.7660 1.3369 1.3369 1.0818 1.0818 1.0244
1.0244 0.8778 0.8778 0.5991 0.5991 0.7141 0.7141 0.5829 0.5829 0.1256
0.1256 0.1440 0.1440 0.2486 0.2486 0.4415 0.4415 0.0013 0.0506 0.5500
0.5500 0.4914 0.4914 0.1035 0.1649 0.1649 0.1793 0.2212 0.4750 0.4750
0.3143 0.3143 0.3866 0.4491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9743.08196565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.85948025
PAW double counting = 29712963.77909703-29712575.37931023
entropy T*S EENTRO = -0.02550080
eigenvalues EBANDS = -1248.52344345
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 623.75947111 eV
energy without entropy = 623.78497191 energy(sigma->0) = 623.76797138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.9658236E+00 (-0.8751188E-01)
number of electron 167.9999977 magnetization
augmentation part 1.3394874 magnetization
Broyden mixing:
rms(total) = 0.16595E+02 rms(broyden)= 0.16595E+02
rms(prec ) = 0.16723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7403
2.6536 2.4972 2.0750 2.0750 1.6054 1.6054 1.3385 1.3385 1.1166 1.1166
0.8922 0.8922 0.2562 0.7379 0.7379 0.7125 0.7125 0.4464 0.4464 0.4986
0.4986 0.5910 0.5910 0.5515 0.4782 0.4782 0.4745 0.1188 0.1188 0.0056
0.0176 0.1273 0.1273 0.1173 0.2088 0.2088 0.1809 0.2799 0.3423 0.3423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9733.52688865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.55128369
PAW double counting = 29804855.82476631-29804467.34924639
entropy T*S EENTRO = -0.03542106
eigenvalues EBANDS = -1258.80196032
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 622.79364754 eV
energy without entropy = 622.82906860 energy(sigma->0) = 622.80545456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.1445507E+02 (-0.7882988E+01)
number of electron 168.0000005 magnetization
augmentation part 0.3235098 magnetization
Broyden mixing:
rms(total) = 0.14894E+02 rms(broyden)= 0.14894E+02
rms(prec ) = 0.15066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7447
2.5770 2.3987 2.2009 2.2009 1.6619 1.6619 1.3004 1.3004 1.0268 1.0268
0.9375 0.9375 0.8408 0.8408 0.2651 0.6758 0.6758 0.4483 0.4483 0.5365
0.5365 0.6168 0.6168 0.6285 0.4840 0.4840 0.5535 0.1212 0.1212 0.0060
0.0084 0.1994 0.1994 0.1278 0.1278 0.1397 0.1636 0.4524 0.2790 0.3527
0.3527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9723.52461317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.78450397
PAW double counting = 31822906.48965363-31822515.49311145
entropy T*S EENTRO = 0.02531029
eigenvalues EBANDS = -1285.07427816
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.33857906 eV
energy without entropy = 608.31326878 energy(sigma->0) = 608.33014230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) : 0.1021498E+02 (-0.6630216E+01)
number of electron 167.9999985 magnetization
augmentation part 1.1145892 magnetization
Broyden mixing:
rms(total) = 0.16096E+02 rms(broyden)= 0.16096E+02
rms(prec ) = 0.16198E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7534
2.6768 2.5873 2.4084 2.1183 1.5133 1.5133 1.4079 1.4079 1.0286 1.0286
1.1177 0.9546 0.9546 0.2774 0.8959 0.7449 0.7449 0.4600 0.4600 0.4665
0.4665 0.5661 0.5661 0.5455 0.5455 0.5311 0.5311 0.4129 0.4129 0.1232
0.1232 0.0057 0.0142 0.1342 0.1342 0.1242 0.1436 0.2214 0.2214 0.3734
0.3405 0.3405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9686.56523040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.04564060
PAW double counting = 31895947.95742165-31895556.97267430
entropy T*S EENTRO = 0.00495309
eigenvalues EBANDS = -1312.04766218
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 618.55356243 eV
energy without entropy = 618.54860934 energy(sigma->0) = 618.55191140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.7167445E+00 (-0.2032084E+01)
number of electron 168.0000000 magnetization
augmentation part 0.8404571 magnetization
Broyden mixing:
rms(total) = 0.16859E+02 rms(broyden)= 0.16859E+02
rms(prec ) = 0.16983E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7645
2.7742 2.5896 2.2950 2.1236 1.4377 1.4377 1.5146 1.5146 1.4606 1.0568
1.0568 0.3099 0.9505 0.9505 0.9231 0.7203 0.7203 0.6525 0.6525 0.5010
0.5010 0.4295 0.4295 0.5626 0.5626 0.4575 0.4575 0.1201 0.1201 0.0055
0.0159 0.5870 0.1325 0.1325 0.1156 0.1598 0.2090 0.2090 0.5272 0.4759
0.3289 0.3289 0.3645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9696.62632888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.58306144
PAW double counting = 32132371.47155460-32131980.18761357
entropy T*S EENTRO = -0.00830715
eigenvalues EBANDS = -1303.52666249
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 617.83681790 eV
energy without entropy = 617.84512506 energy(sigma->0) = 617.83958695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 940
total energy-change (2. order) :-0.6444612E+01 (-0.3134561E+01)
number of electron 168.0000012 magnetization
augmentation part 0.8390940 magnetization
Broyden mixing:
rms(total) = 0.24958E+02 rms(broyden)= 0.24958E+02
rms(prec ) = 0.25036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7505
2.7427 2.5760 2.3081 2.1334 1.5043 1.5043 1.5574 1.5574 1.0419 1.0419
1.1723 0.3467 0.9667 0.9667 0.9268 0.6943 0.6943 0.5047 0.5047 0.6701
0.6701 0.3990 0.3990 0.5688 0.5688 0.6377 0.4370 0.4370 0.5352 0.4805
0.0055 0.0174 0.1055 0.1055 0.2138 0.2138 0.1324 0.1324 0.1168 0.1509
0.2392 0.3682 0.3402 0.3333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9703.78607587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.66046959
PAW double counting = 32441188.67570624-32440797.99174137
entropy T*S EENTRO = -0.02653316
eigenvalues EBANDS = -1302.27073325
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 611.39220614 eV
energy without entropy = 611.41873930 energy(sigma->0) = 611.40105053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 896
total energy-change (2. order) : 0.7891055E+01 (-0.4069030E+01)
number of electron 167.9999997 magnetization
augmentation part 0.8720346 magnetization
Broyden mixing:
rms(total) = 0.17596E+02 rms(broyden)= 0.17596E+02
rms(prec ) = 0.17739E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7741
2.8514 2.4869 1.9679 1.8091 1.8091 1.5027 1.0259 1.0259 1.1390 1.1390
1.2504 1.1136 1.1136 1.0754 0.3094 0.7169 0.7169 0.5234 0.5234 0.3460
0.3460 0.6332 0.6332 0.4815 0.4815 0.4781 0.4781 0.0062 0.0348 0.4835
0.4835 0.1053 0.1053 0.2248 0.2248 0.3029 0.3029 0.3250 0.2259 0.1619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9709.19501172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.87301336
PAW double counting = 32590770.90269294-32590379.84126183
entropy T*S EENTRO = -0.00479837
eigenvalues EBANDS = -1289.58248736
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 619.28326099 eV
energy without entropy = 619.28805936 energy(sigma->0) = 619.28486045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) :-0.2879564E+02 (-0.6639194E+01)
number of electron 168.0000036 magnetization
augmentation part 0.8733821 magnetization
Broyden mixing:
rms(total) = 0.22511E+02 rms(broyden)= 0.22511E+02
rms(prec ) = 0.22757E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7920
3.1713 2.5856 2.1388 1.7688 1.6778 1.6778 1.3074 1.3074 1.2580 1.1811
1.1811 1.0216 1.0216 0.2841 0.9927 0.7970 0.7970 0.5194 0.5194 0.5334
0.5334 0.6174 0.6174 0.3037 0.3037 0.5488 0.5488 0.0055 0.4521 0.3999
0.3999 0.0593 0.0906 0.0906 0.2207 0.2207 0.3801 0.2870 0.2870 0.2108
0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9637.35471394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.84144395
PAW double counting = 34227981.26359029-34227590.06765964
entropy T*S EENTRO = 0.00168584
eigenvalues EBANDS = -1389.32784440
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 590.48761606 eV
energy without entropy = 590.48593022 energy(sigma->0) = 590.48705412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1984429E+02 (-0.1877092E+01)
number of electron 167.9999978 magnetization
augmentation part 1.0391823 magnetization
Broyden mixing:
rms(total) = 0.21447E+02 rms(broyden)= 0.21447E+02
rms(prec ) = 0.21772E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
3.0721 2.5510 2.3714 1.9047 1.6578 1.6578 1.3306 1.2819 1.2819 1.2226
1.2226 1.0716 1.0716 0.2895 0.9701 0.7316 0.7316 0.5324 0.5324 0.6835
0.6835 0.5924 0.5924 0.3338 0.3338 0.5623 0.5623 0.0052 0.0709 0.0941
0.0941 0.4866 0.2290 0.2290 0.3854 0.3854 0.1603 0.2113 0.4092 0.4092
0.3179 0.3179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9648.03322897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.96413024
PAW double counting = 34857947.11249376-34857555.42334177
entropy T*S EENTRO = 0.03246957
eigenvalues EBANDS = -1400.14031116
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 570.64332563 eV
energy without entropy = 570.61085606 energy(sigma->0) = 570.63250244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.2529661E+02 (-0.2753115E+01)
number of electron 168.0000014 magnetization
augmentation part 1.3771315 magnetization
Broyden mixing:
rms(total) = 0.20167E+02 rms(broyden)= 0.20167E+02
rms(prec ) = 0.20528E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8008
2.7739 2.7739 2.3320 1.9041 1.7542 1.7542 1.3175 1.3175 1.3457 1.1221
1.1221 1.0231 1.0231 0.2344 1.0384 0.7548 0.7548 0.9046 0.9046 0.5266
0.5266 0.3109 0.3109 0.5384 0.5384 0.5770 0.5770 0.5659 0.5659 0.0051
0.0943 0.0943 0.0788 0.2092 0.2092 0.4834 0.4045 0.4045 0.1599 0.2814
0.1985 0.2430 0.3765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9632.67908717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.80173009
PAW double counting = 35467242.73135453-35466850.88835797
entropy T*S EENTRO = -0.00274565
eigenvalues EBANDS = -1440.74729269
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 545.34671509 eV
energy without entropy = 545.34946074 energy(sigma->0) = 545.34763031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.3303289E+01 (-0.5596814E+00)
number of electron 167.9999978 magnetization
augmentation part 1.4578440 magnetization
Broyden mixing:
rms(total) = 0.19123E+02 rms(broyden)= 0.19123E+02
rms(prec ) = 0.19551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8121
2.9218 2.6912 2.3590 1.9523 1.7853 1.7853 1.3560 1.3560 1.2251 1.2251
1.3247 1.3247 0.9938 0.9938 1.0016 0.2620 0.7851 0.7851 0.8093 0.5509
0.5509 0.5405 0.5405 0.5886 0.5886 0.5570 0.5570 0.3059 0.3059 0.0053
0.3177 0.3177 0.0750 0.0750 0.0920 0.1689 0.1689 0.2084 0.2084 0.4449
0.4449 0.4731 0.3373 0.3705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9614.28791925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.39457301
PAW double counting = 35650365.93067688-35649973.93680881
entropy T*S EENTRO = -0.04046790
eigenvalues EBANDS = -1462.14774179
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 542.04342611 eV
energy without entropy = 542.08389401 energy(sigma->0) = 542.05691541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2671120E+01 (-0.7900711E-01)
number of electron 167.9999987 magnetization
augmentation part 1.4496514 magnetization
Broyden mixing:
rms(total) = 0.18844E+02 rms(broyden)= 0.18844E+02
rms(prec ) = 0.19272E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8218
2.6630 2.6630 2.2631 1.8828 1.7550 1.7550 1.5474 1.5474 1.4664 1.2127
1.2127 0.9440 0.9440 0.2748 0.9345 0.7244 0.7244 0.6765 0.6765 0.5333
0.5333 0.5658 0.5658 0.3369 0.3369 0.5865 0.5865 0.0033 0.4551 0.3918
0.3603 0.3603 0.0690 0.0690 0.3003 0.3003 0.1922 0.1922 0.1166 0.1501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9609.11270725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.30258713
PAW double counting = 35818060.44993826-35817668.21806393
entropy T*S EENTRO = -0.04789039
eigenvalues EBANDS = -1464.79043135
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 544.71454643 eV
energy without entropy = 544.76243682 energy(sigma->0) = 544.73050990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.5529139E+02 (-0.3344920E+01)
number of electron 167.9999988 magnetization
augmentation part 1.1068761 magnetization
Broyden mixing:
rms(total) = 0.18629E+02 rms(broyden)= 0.18629E+02
rms(prec ) = 0.18956E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8241
2.6772 2.6772 2.2511 1.8978 1.8978 1.8959 1.4242 1.4242 1.3238 1.2302
1.2302 1.0572 1.0572 0.2902 1.0308 0.7559 0.7559 0.5384 0.5384 0.6803
0.6803 0.6410 0.6410 0.5820 0.5820 0.3383 0.3383 0.4964 0.0035 0.2911
0.2911 0.0674 0.0674 0.1269 0.1656 0.1656 0.3933 0.3933 0.3819 0.2840
0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9615.52757274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.59467440
PAW double counting = 35325866.57872397-35325472.94772401
entropy T*S EENTRO = 0.01137996
eigenvalues EBANDS = -1403.83465714
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.00593842 eV
energy without entropy = 599.99455846 energy(sigma->0) = 600.00214510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.4469219E+01 (-0.3565241E+01)
number of electron 167.9999976 magnetization
augmentation part 0.8486751 magnetization
Broyden mixing:
rms(total) = 0.19859E+02 rms(broyden)= 0.19859E+02
rms(prec ) = 0.20126E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8189
2.8469 2.6151 2.0023 2.0023 1.9531 1.9531 1.3741 1.3741 1.3377 1.3377
1.2299 1.2299 0.3361 1.0026 1.0026 0.7440 0.7440 0.5906 0.5906 0.6330
0.6330 0.6896 0.6896 0.4267 0.4267 0.3081 0.3081 0.5247 0.5247 0.0033
0.0678 0.0678 0.4972 0.1314 0.1399 0.1861 0.1861 0.3987 0.3987 0.3416
0.2727 0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9633.32268776
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.31980064
PAW double counting = 35219425.50413911-35219033.92653789
entropy T*S EENTRO = -0.01209457
eigenvalues EBANDS = -1389.15701439
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 595.53671910 eV
energy without entropy = 595.54881367 energy(sigma->0) = 595.54075063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 876
total energy-change (2. order) : 0.9817760E+01 (-0.3750839E+01)
number of electron 167.9999973 magnetization
augmentation part 0.8871942 magnetization
Broyden mixing:
rms(total) = 0.17726E+02 rms(broyden)= 0.17726E+02
rms(prec ) = 0.18037E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8322
2.8892 2.6083 2.1890 2.0384 2.0384 1.7872 1.5209 1.5209 1.3165 1.3165
1.2493 1.2493 1.0959 0.1994 0.9303 0.7741 0.7741 0.7166 0.7166 0.5784
0.5784 0.3645 0.3645 0.7207 0.7207 0.5894 0.5894 0.0033 0.4972 0.4972
0.0777 0.0777 0.1224 0.1452 0.1877 0.1877 0.4668 0.4273 0.4273 0.2744
0.2744 0.3404 0.3404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9641.48999585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.65644684
PAW double counting = 35212182.86403583-35211788.56310555
entropy T*S EENTRO = -0.00986175
eigenvalues EBANDS = -1374.23415414
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 605.35447934 eV
energy without entropy = 605.36434109 energy(sigma->0) = 605.35776659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.5367870E+01 (-0.4064491E+00)
number of electron 167.9999974 magnetization
augmentation part 0.8553695 magnetization
Broyden mixing:
rms(total) = 0.17306E+02 rms(broyden)= 0.17306E+02
rms(prec ) = 0.17587E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8438
2.6386 2.6386 2.5753 2.0273 2.0273 1.6567 1.6567 1.7934 1.3259 1.3259
1.2643 1.2643 1.0341 1.0341 0.8802 0.8802 0.7578 0.7578 0.1406 0.6183
0.6183 0.7274 0.7274 0.6347 0.6347 0.3518 0.3518 0.0036 0.4907 0.4907
0.5222 0.0844 0.0844 0.3986 0.3986 0.1242 0.1242 0.1930 0.1930 0.4219
0.2775 0.2775 0.3484 0.3484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9667.54171910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.85317739
PAW double counting = 35083230.39731099-35082835.08578312
entropy T*S EENTRO = -0.01071743
eigenvalues EBANDS = -1345.02103290
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.72234980 eV
energy without entropy = 610.73306723 energy(sigma->0) = 610.72592228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) : 0.3482157E+01 (-0.7894209E+00)
number of electron 167.9999984 magnetization
augmentation part 0.8866674 magnetization
Broyden mixing:
rms(total) = 0.16625E+02 rms(broyden)= 0.16625E+02
rms(prec ) = 0.16947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
2.8229 2.4117 2.4117 2.1242 1.8891 1.8891 1.3995 1.3995 1.4487 1.4487
1.0279 0.8951 0.8951 0.8963 0.8963 0.8304 0.8304 0.8667 0.6503 0.6503
0.6345 0.5174 0.5174 0.4151 0.4151 0.2608 0.2608 0.0237 0.0040 0.5125
0.0746 0.4295 0.4295 0.1464 0.1464 0.3184 0.3184 0.2522 0.2522 0.2379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9668.96471653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.24330493
PAW double counting = 34913510.19357694-34913112.76815235
entropy T*S EENTRO = -0.00707678
eigenvalues EBANDS = -1342.62354288
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.20450727 eV
energy without entropy = 614.21158406 energy(sigma->0) = 614.20686620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1098695E+02 (-0.2101712E+01)
number of electron 167.9999985 magnetization
augmentation part 1.3025056 magnetization
Broyden mixing:
rms(total) = 0.15276E+02 rms(broyden)= 0.15276E+02
rms(prec ) = 0.15565E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8449
2.7772 2.4487 2.3242 2.0453 1.8900 1.7218 1.7218 1.4180 1.4180 1.1808
1.1808 0.9692 0.9692 1.0546 0.8602 0.8602 0.8259 0.8259 0.6578 0.6578
0.0862 0.6657 0.6657 0.5754 0.5754 0.0037 0.2711 0.2711 0.3981 0.3981
0.0752 0.1473 0.1473 0.2691 0.2691 0.3281 0.3281 0.2328 0.3044 0.4101
0.4101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9627.72044970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.63702999
PAW double counting = 35178032.83871925-35177639.47468305
entropy T*S EENTRO = -0.02969625
eigenvalues EBANDS = -1388.16447333
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 603.21756087 eV
energy without entropy = 603.24725712 energy(sigma->0) = 603.22745962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3453769E+01 (-0.1574683E+01)
number of electron 168.0000007 magnetization
augmentation part 1.3620780 magnetization
Broyden mixing:
rms(total) = 0.17118E+02 rms(broyden)= 0.17118E+02
rms(prec ) = 0.17400E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8640
2.7700 2.4416 2.2418 2.2418 1.9122 1.7431 1.7431 1.4200 1.4200 1.4710
1.1712 1.1712 1.0614 1.0614 0.9694 0.8418 0.8418 0.7084 0.7084 0.6749
0.6749 0.7550 0.7550 0.0828 0.2793 0.2793 0.5498 0.5498 0.0037 0.3751
0.3751 0.4862 0.4207 0.4207 0.0755 0.1408 0.1408 0.2876 0.2876 0.2476
0.2476 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9616.91318502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.62432969
PAW double counting = 36153741.63654902-36153348.59701825
entropy T*S EENTRO = 0.00909930
eigenvalues EBANDS = -1402.12709686
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 599.76379184 eV
energy without entropy = 599.75469254 energy(sigma->0) = 599.76075874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1095784E+02 (-0.1314011E+01)
number of electron 167.9999981 magnetization
augmentation part 1.0434208 magnetization
Broyden mixing:
rms(total) = 0.17783E+02 rms(broyden)= 0.17783E+02
rms(prec ) = 0.18048E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8686
2.6533 2.3721 2.3217 2.3217 1.9724 1.7605 1.7605 1.6997 1.4108 1.4108
1.2054 1.2054 1.0186 1.0186 1.0117 0.9461 0.9461 0.1142 0.5837 0.5837
0.7514 0.7514 0.6860 0.6860 0.3487 0.3487 0.0036 0.5983 0.5983 0.2477
0.2477 0.5038 0.5038 0.0756 0.1450 0.1450 0.4780 0.4145 0.4145 0.2819
0.2819 0.2432 0.2772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9629.99662344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.13325272
PAW double counting = 36460760.37951818-36460367.43988825
entropy T*S EENTRO = -0.01012795
eigenvalues EBANDS = -1378.47560926
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 610.72163597 eV
energy without entropy = 610.73176392 energy(sigma->0) = 610.72501195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1945478E+02 (-0.1406973E+01)
number of electron 167.9999997 magnetization
augmentation part 0.8665911 magnetization
Broyden mixing:
rms(total) = 0.17738E+02 rms(broyden)= 0.17738E+02
rms(prec ) = 0.17896E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8661
2.6262 2.4107 2.4107 2.3699 1.9669 1.7529 1.7529 1.6449 1.3536 1.3536
1.0428 1.0428 1.1404 1.1404 1.0751 0.9671 0.9671 0.7303 0.7303 0.6940
0.6940 0.0630 0.0039 0.3049 0.3049 0.7075 0.7075 0.6330 0.6330 0.5602
0.5602 0.0629 0.3677 0.3677 0.5206 0.1435 0.1435 0.3994 0.3994 0.3456
0.2467 0.2467 0.2750 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9654.58920689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.74022669
PAW double counting = 36786359.28460367-36785964.15267860
entropy T*S EENTRO = 0.03039918
eigenvalues EBANDS = -1337.26804587
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 630.17641215 eV
energy without entropy = 630.14601297 energy(sigma->0) = 630.16627909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1599870E+01 (-0.1079082E+01)
number of electron 167.9999982 magnetization
augmentation part 0.7972652 magnetization
Broyden mixing:
rms(total) = 0.18073E+02 rms(broyden)= 0.18073E+02
rms(prec ) = 0.18227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9036
2.5863 2.4472 2.4472 2.1260 2.0474 2.0474 1.6842 1.6842 1.3221 1.3221
1.3230 1.3230 0.9176 0.9176 0.8952 0.8952 0.7549 0.7549 0.0367 0.0367
0.2244 0.2244 0.0846 0.5044 0.5044 0.7187 0.7187 0.6235 0.6235 0.6611
0.4348 0.4348 0.3754 0.3754 0.2104 0.2422 0.2614 0.4707 0.4707 0.4135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9666.50156437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.77841174
PAW double counting = 36555025.26593818-36554631.90283206
entropy T*S EENTRO = -0.00019241
eigenvalues EBANDS = -1321.99459305
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 631.77628200 eV
energy without entropy = 631.77647440 energy(sigma->0) = 631.77634613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.3574619E+02 (-0.6729121E+01)
number of electron 167.9999991 magnetization
augmentation part 1.1092264 magnetization
Broyden mixing:
rms(total) = 0.19562E+02 rms(broyden)= 0.19562E+02
rms(prec ) = 0.19932E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
2.6251 2.3729 2.3729 2.1081 2.1081 2.1098 1.9553 1.6318 1.6318 1.2419
1.2419 1.0888 1.0888 0.9551 0.9551 0.9719 0.9719 0.8388 0.8388 0.5986
0.5986 0.0378 0.0378 0.0830 0.2317 0.2317 0.4779 0.4779 0.6492 0.4210
0.4210 0.5544 0.5544 0.3784 0.3784 0.2242 0.2242 0.2640 0.5166 0.4223
0.4539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9606.37020472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.92890961
PAW double counting = 36182908.58338557-36182518.82446653
entropy T*S EENTRO = -0.01033245
eigenvalues EBANDS = -1412.40830844
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 596.03009699 eV
energy without entropy = 596.04042945 energy(sigma->0) = 596.03354114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2027582E+02 (-0.6720477E+01)
number of electron 168.0000037 magnetization
augmentation part 1.3435272 magnetization
Broyden mixing:
rms(total) = 0.16471E+02 rms(broyden)= 0.16471E+02
rms(prec ) = 0.16661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9158
2.5558 2.3482 2.3482 2.2108 2.2108 2.0073 2.0073 1.6413 1.6413 1.4453
1.4453 1.1452 1.1452 0.9002 0.9002 0.8724 0.8724 0.6877 0.6877 0.8619
0.8619 0.5046 0.5046 0.0394 0.0394 0.2324 0.2324 0.0931 0.4307 0.4307
0.5631 0.5631 0.6443 0.6178 0.3765 0.3765 0.2276 0.2276 0.2580 0.4849
0.3794 0.4397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9647.87833644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.74584157
PAW double counting = 35105238.01817779-35104848.09685482
entropy T*S EENTRO = -0.01033635
eigenvalues EBANDS = -1350.60368466
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 616.30592105 eV
energy without entropy = 616.31625740 energy(sigma->0) = 616.30936650
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.8392338E+01 (-0.9301058E+00)
number of electron 167.9999998 magnetization
augmentation part 1.2713140 magnetization
Broyden mixing:
rms(total) = 0.14921E+02 rms(broyden)= 0.14921E+02
rms(prec ) = 0.15097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9156
2.5620 2.4222 2.4222 2.0685 2.0685 1.9946 1.7311 1.7311 1.7314 1.5789
1.5789 1.1358 1.1358 0.9088 0.9088 0.8612 0.8612 0.8313 0.8313 0.8685
0.8685 0.5084 0.5084 0.5967 0.5967 0.6616 0.0393 0.0393 0.0834 0.2292
0.2292 0.5578 0.5578 0.4219 0.4219 0.3725 0.3725 0.2188 0.2188 0.2764
0.4096 0.4851 0.4667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9669.32228541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.46969091
PAW double counting = 35153003.72960564-35152613.92404695
entropy T*S EENTRO = -0.04072737
eigenvalues EBANDS = -1321.34509141
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.69825938 eV
energy without entropy = 624.73898675 energy(sigma->0) = 624.71183517
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.7733456E+01 (-0.6626032E+00)
number of electron 167.9999988 magnetization
augmentation part 1.3205400 magnetization
Broyden mixing:
rms(total) = 0.13820E+02 rms(broyden)= 0.13820E+02
rms(prec ) = 0.13996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
2.6260 2.4191 2.4191 2.1600 2.1600 2.0759 1.5779 1.5779 1.7865 1.6617
1.6617 0.9013 0.9013 1.0137 1.0137 1.0780 1.0780 1.0367 0.8646 0.8646
0.7609 0.7609 0.7971 0.0397 0.0397 0.2491 0.2491 0.4662 0.4662 0.1184
0.4167 0.4167 0.5555 0.5555 0.5658 0.5658 0.2238 0.2238 0.3773 0.3773
0.2831 0.3406 0.4632 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9686.93366035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.71801021
PAW double counting = 35157497.47718369-35157107.14913033
entropy T*S EENTRO = -0.01234992
eigenvalues EBANDS = -1296.79945200
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 632.43171527 eV
energy without entropy = 632.44406519 energy(sigma->0) = 632.43583191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.7429921E+01 (-0.2133442E+01)
number of electron 168.0000019 magnetization
augmentation part 0.8332748 magnetization
Broyden mixing:
rms(total) = 0.12710E+02 rms(broyden)= 0.12709E+02
rms(prec ) = 0.12865E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9486
2.3771 2.3771 2.4270 2.4270 2.2958 2.1485 1.7394 1.7394 1.4996 1.0999
1.0999 1.2192 1.2192 0.8016 0.8016 1.1731 0.8775 0.8775 0.6910 0.6910
0.8357 0.8357 0.0107 0.0947 0.0947 0.6728 0.6728 0.4182 0.4182 0.2000
0.2000 0.3351 0.3351 0.5779 0.5779 0.4220 0.4220 0.3644 0.3644 0.5088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9709.57578940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.40484423
PAW double counting = 35443519.65290059-35443130.52559631
entropy T*S EENTRO = -0.01476579
eigenvalues EBANDS = -1281.07091279
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 625.00179450 eV
energy without entropy = 625.01656029 energy(sigma->0) = 625.00671643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.1054704E+00 (-0.1956798E+01)
number of electron 167.9999992 magnetization
augmentation part 0.8486894 magnetization
Broyden mixing:
rms(total) = 0.12384E+02 rms(broyden)= 0.12384E+02
rms(prec ) = 0.12525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9551
2.4067 2.4067 2.4095 2.4095 2.3689 2.1265 1.7605 1.7023 1.4569 1.4569
1.1508 1.1508 1.2660 1.2660 0.7865 0.7865 0.8773 0.8773 0.7300 0.7300
0.8319 0.8319 0.0115 0.1443 0.1443 0.7091 0.6403 0.6403 0.4193 0.4193
0.5957 0.5957 0.1711 0.3495 0.3495 0.2320 0.2982 0.2982 0.4393 0.4393
0.4732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9734.17241608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.83638438
PAW double counting = 35090215.82194580-35089826.39019819
entropy T*S EENTRO = -0.03290513
eigenvalues EBANDS = -1257.29760066
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 624.89632408 eV
energy without entropy = 624.92922921 energy(sigma->0) = 624.90729246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.9812782E+01 (-0.3004103E+01)
number of electron 167.9999999 magnetization
augmentation part 0.8528735 magnetization
Broyden mixing:
rms(total) = 0.15100E+02 rms(broyden)= 0.15100E+02
rms(prec ) = 0.15192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
2.5978 2.3803 2.3803 2.4029 2.4029 1.9642 1.7757 1.7176 1.3985 1.3985
1.4533 1.0864 1.0864 1.2479 0.7241 0.7241 1.0350 1.0350 0.8385 0.8385
0.0098 0.1352 0.1352 0.7903 0.7903 0.6696 0.6696 0.1654 0.4235 0.4235
0.6550 0.6550 0.5534 0.5534 0.2429 0.3304 0.3304 0.3413 0.3413 0.4508
0.4508 0.4257
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9745.21250284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.06363220
PAW double counting = 36002792.59920362-36002402.55564264
entropy T*S EENTRO = 0.00221562
eigenvalues EBANDS = -1237.31891414
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 634.70910579 eV
energy without entropy = 634.70689016 energy(sigma->0) = 634.70836725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.5332582E+00 (-0.1598104E+01)
number of electron 167.9999990 magnetization
augmentation part 0.5738489 magnetization
Broyden mixing:
rms(total) = 0.12049E+02 rms(broyden)= 0.12049E+02
rms(prec ) = 0.12149E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
2.5906 2.4025 2.4025 2.2785 2.2785 1.9567 1.8655 1.7054 1.5468 1.5468
1.4105 1.2912 1.1908 1.1908 1.0747 1.0747 0.6908 0.6908 0.8315 0.8315
0.0098 0.1531 0.1531 0.7303 0.7303 0.4570 0.4570 0.6793 0.6793 0.6101
0.6101 0.1538 0.3095 0.3095 0.2320 0.6257 0.6257 0.3036 0.4519 0.4519
0.4797 0.4797 0.4111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9760.40822362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.27776475
PAW double counting = 35410402.90207583-35410013.25486836
entropy T*S EENTRO = -0.02814446
eigenvalues EBANDS = -1221.37735415
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 635.24236396 eV
energy without entropy = 635.27050842 energy(sigma->0) = 635.25174545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.3564137E+01 (-0.1308087E+01)
number of electron 167.9999984 magnetization
augmentation part 0.4673511 magnetization
Broyden mixing:
rms(total) = 0.13440E+02 rms(broyden)= 0.13440E+02
rms(prec ) = 0.13518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.5369 2.4648 2.4648 2.1566 2.1566 2.0821 1.9043 1.7415 1.5651 1.5651
1.4526 1.3199 1.3199 1.0079 1.0079 1.3120 0.7828 0.7828 0.8703 0.8703
0.7790 0.7790 0.0114 0.0701 0.0701 0.7690 0.4934 0.4934 0.7093 0.7093
0.5929 0.5929 0.2209 0.2209 0.2858 0.2858 0.5859 0.5859 0.4490 0.4490
0.3406 0.4189 0.4189 0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9760.03746170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.69337282
PAW double counting = 34956580.55528763-34956190.65728720
entropy T*S EENTRO = -0.00368167
eigenvalues EBANDS = -1217.87484323
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.80650062 eV
energy without entropy = 638.81018229 energy(sigma->0) = 638.80772784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1898255E+01 (-0.2278664E+00)
number of electron 167.9999981 magnetization
augmentation part 0.5951751 magnetization
Broyden mixing:
rms(total) = 0.14186E+02 rms(broyden)= 0.14186E+02
rms(prec ) = 0.14252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9873
2.5280 2.5280 2.4172 2.4519 1.8297 1.8297 1.9904 1.9904 1.7669 1.7669
1.4049 1.4049 1.0601 1.0601 0.9414 0.9414 1.0236 0.7674 0.7674 0.0110
0.0410 0.7725 0.7725 0.5237 0.5237 0.1674 0.1947 0.3094 0.3094 0.2899
0.2899 0.3761 0.4858 0.4858 0.6499 0.6499 0.4805 0.5895 0.5495 0.5495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9752.82902350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.48462532
PAW double counting = 34614576.28232254-34614186.27833822
entropy T*S EENTRO = -0.04382270
eigenvalues EBANDS = -1223.04212134
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 640.70475606 eV
energy without entropy = 640.74857875 energy(sigma->0) = 640.71936362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.6149474E+03 (-0.3385686E+03)
number of electron 168.0002348 magnetization
augmentation part 0.5823357 magnetization
Broyden mixing:
rms(total) = 0.42779E+03 rms(broyden)= 0.42779E+03
rms(prec ) = 0.42780E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9688
2.5262 2.5262 2.4772 2.4074 1.8157 1.8157 2.0021 2.0021 1.7590 1.7590
1.4362 1.4362 1.0312 1.0312 0.9291 0.9291 0.8193 0.8193 0.9886 0.0009
0.0470 0.8243 0.8243 0.1672 0.1672 0.1874 0.1874 0.3863 0.3863 0.5196
0.5196 0.6222 0.6222 0.2572 0.3754 0.4621 0.4621 0.5783 0.5618 0.5618
0.4908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9782.80240949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82717647
PAW double counting = 33487127.10649796-33486751.69034748
entropy T*S EENTRO = -0.04341361
eigenvalues EBANDS = -1794.77122656
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.75739125 eV
energy without entropy = 25.80080486 energy(sigma->0) = 25.77186245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.5810146E+03 (-0.1472374E+03)
number of electron 167.9999854 magnetization
augmentation part 0.3438561 magnetization
Broyden mixing:
rms(total) = 0.26285E+02 rms(broyden)= 0.26282E+02
rms(prec ) = 0.26372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9489
2.4875 2.4875 2.4604 2.4090 1.8046 1.8046 1.9909 1.9909 1.8040 1.8040
1.4301 1.4301 1.0161 1.0161 0.9266 0.9266 0.7935 0.7935 0.9783 0.0007
0.0507 0.1166 0.1166 0.8336 0.8336 0.1900 0.1900 0.4070 0.4070 0.2134
0.2597 0.6065 0.6065 0.5373 0.5373 0.4920 0.4920 0.3951 0.6195 0.5359
0.5359 0.5206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9782.13291853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.71182865
PAW double counting = 33480126.77998526-33479738.84131199
entropy T*S EENTRO = -0.02083814
eigenvalues EBANDS = -1227.85584536
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 606.77201385 eV
energy without entropy = 606.79285198 energy(sigma->0) = 606.77895989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) : 0.4049999E+02 (-0.1965316E+02)
number of electron 168.0000010 magnetization
augmentation part 0.4865367 magnetization
Broyden mixing:
rms(total) = 0.18571E+02 rms(broyden)= 0.18571E+02
rms(prec ) = 0.18634E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9511
2.4513 2.4513 2.4928 2.4928 2.1239 1.7742 1.7742 1.9304 1.9304 1.8028
1.4542 1.4542 0.9975 0.9975 0.9543 0.9543 1.0933 0.7218 0.7218 0.8585
0.8585 0.0003 0.0462 0.3908 0.3908 0.1640 0.1640 0.7176 0.6082 0.6082
0.1944 0.2094 0.3683 0.3683 0.4729 0.4729 0.5648 0.5648 0.3273 0.3961
0.5219 0.5219 0.5323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9731.38534239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.96310322
PAW double counting = 34470155.89262080-34469765.88142910
entropy T*S EENTRO = -0.04319979
eigenvalues EBANDS = -1238.40486393
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 647.27200278 eV
energy without entropy = 647.31520257 energy(sigma->0) = 647.28640271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.6141038E+01 (-0.4997347E+01)
number of electron 168.0000307 magnetization
augmentation part 0.5998783 magnetization
Broyden mixing:
rms(total) = 0.16918E+02 rms(broyden)= 0.16918E+02
rms(prec ) = 0.16998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
2.8233 2.4119 2.4119 2.4465 2.2607 1.9490 1.9490 1.7389 1.7389 1.7930
1.4501 1.4501 1.0178 1.0178 0.8760 0.8760 1.0790 0.9311 0.9311 0.8452
0.8452 0.0000 0.0540 0.4808 0.4808 0.1743 0.1743 0.7240 0.6065 0.6065
0.6057 0.6057 0.1903 0.1903 0.3858 0.3858 0.2730 0.4999 0.4999 0.3961
0.4761 0.4761 0.5333 0.5333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9779.99465867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.56614361
PAW double counting = 33583792.65389950-33583402.96470466
entropy T*S EENTRO = -0.01648056
eigenvalues EBANDS = -1196.24434880
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.13096437 eV
energy without entropy = 641.14744494 energy(sigma->0) = 641.13645790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.4532507E+01 (-0.9794861E+00)
number of electron 167.9999809 magnetization
augmentation part 0.5846232 magnetization
Broyden mixing:
rms(total) = 0.14782E+02 rms(broyden)= 0.14782E+02
rms(prec ) = 0.14883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
2.5421 2.5421 2.3766 2.3766 2.1813 1.8743 1.8743 1.5982 1.5982 1.3484
1.3484 1.0340 1.0340 1.0194 1.0194 1.0858 0.9728 0.9728 0.7007 0.7007
0.7772 0.7772 0.0003 0.0437 0.6299 0.6299 0.6842 0.1697 0.1697 0.3070
0.3070 0.4484 0.4484 0.5545 0.5545 0.2152 0.2517 0.3978 0.3978 0.3346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9788.04599827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.23179897
PAW double counting = 33162771.83048351-33162382.32027565
entropy T*S EENTRO = -0.00632438
eigenvalues EBANDS = -1193.22234099
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.59845714 eV
energy without entropy = 636.60478153 energy(sigma->0) = 636.60056527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.2932514E+00 (-0.5522544E+00)
number of electron 167.9999941 magnetization
augmentation part 0.5254881 magnetization
Broyden mixing:
rms(total) = 0.14076E+02 rms(broyden)= 0.14076E+02
rms(prec ) = 0.14160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9577
2.5191 2.5191 2.3977 2.2780 2.2780 1.8843 1.8843 1.5850 1.5850 1.1761
1.1761 1.3680 1.3680 1.0041 1.0041 1.1076 0.9776 0.9776 0.7138 0.7138
0.0003 0.0308 0.4138 0.4138 0.7485 0.7485 0.7570 0.6410 0.6410 0.1732
0.1732 0.6868 0.1838 0.1838 0.4102 0.4102 0.5234 0.5234 0.3420 0.3707
0.3707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9774.91833760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.21409942
PAW double counting = 32908840.93169064-32908451.42015330
entropy T*S EENTRO = -0.02253064
eigenvalues EBANDS = -1206.02417395
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.89170853 eV
energy without entropy = 636.91423917 energy(sigma->0) = 636.89921874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.7454530E+01 (-0.4064618E+00)
number of electron 167.9999986 magnetization
augmentation part 0.5456198 magnetization
Broyden mixing:
rms(total) = 0.14126E+02 rms(broyden)= 0.14126E+02
rms(prec ) = 0.14224E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9403
2.5096 2.5096 2.4255 2.2652 2.2652 1.8406 1.7535 1.4878 1.4878 1.4673
1.4673 1.1111 1.1111 1.0928 1.0928 1.2687 0.0808 0.9331 0.9331 0.7005
0.7005 0.0003 0.7783 0.7783 0.3617 0.3617 0.6306 0.6306 0.7524 0.6911
0.1796 0.1796 0.1921 0.2398 0.2398 0.5194 0.5194 0.3770 0.3770 0.3586
0.3586 0.4625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9779.04278788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.31568262
PAW double counting = 32909461.40203356-32909072.19465119
entropy T*S EENTRO = -0.02607323
eigenvalues EBANDS = -1209.14813949
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.43717836 eV
energy without entropy = 629.46325159 energy(sigma->0) = 629.44586944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.8550083E+01 (-0.5761704E+00)
number of electron 167.9999965 magnetization
augmentation part 0.6050076 magnetization
Broyden mixing:
rms(total) = 0.14345E+02 rms(broyden)= 0.14345E+02
rms(prec ) = 0.14423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9505
2.5227 2.5227 2.4258 2.2753 2.2753 1.8651 1.8227 1.2083 1.2083 1.4769
1.4769 1.5424 1.5424 1.0873 1.0873 1.2949 0.5668 0.5668 0.7240 0.7240
0.9157 0.9157 0.0003 0.0201 0.1544 0.1544 0.4342 0.4342 0.5722 0.5722
0.7355 0.7355 0.6999 0.6999 0.7543 0.6621 0.1535 0.1961 0.2960 0.4503
0.3663 0.3663 0.3668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9763.39467839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.64720756
PAW double counting = 32798676.78490693-32798287.16790403
entropy T*S EENTRO = 0.00563964
eigenvalues EBANDS = -1216.01902413
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.98726155 eV
energy without entropy = 637.98162190 energy(sigma->0) = 637.98538167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.1957720E+00 (-0.5519682E-01)
number of electron 167.9999973 magnetization
augmentation part 0.6112277 magnetization
Broyden mixing:
rms(total) = 0.14212E+02 rms(broyden)= 0.14212E+02
rms(prec ) = 0.14291E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9611
2.5246 2.5246 2.4584 2.2709 2.2709 1.9500 1.8247 1.4570 1.4570 1.5186
1.5186 1.3229 1.3229 1.2059 1.2059 1.0448 1.0448 1.0770 0.6608 0.6608
0.8534 0.8534 0.7598 0.7598 0.7512 0.6624 0.6624 0.5691 0.5691 0.0003
0.4208 0.4208 0.0583 0.1770 0.1770 0.6014 0.1549 0.1724 0.5111 0.4015
0.4015 0.3329 0.3329 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9766.25443318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82586980
PAW double counting = 32801579.44401542-32801189.80711052
entropy T*S EENTRO = 0.00826409
eigenvalues EBANDS = -1213.55623001
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.79148957 eV
energy without entropy = 637.78322549 energy(sigma->0) = 637.78873488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.2454401E+00 (-0.6473702E-01)
number of electron 167.9999973 magnetization
augmentation part 0.5477006 magnetization
Broyden mixing:
rms(total) = 0.14465E+02 rms(broyden)= 0.14465E+02
rms(prec ) = 0.14540E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9770
2.5479 2.3366 2.3366 1.8760 1.8760 2.0409 2.0409 2.0674 1.9058 1.4644
1.4644 1.3706 1.1162 1.1162 1.0604 1.0604 0.6168 0.6168 0.8927 0.0010
0.1040 0.1040 0.8326 0.7645 0.7645 0.6084 0.6084 0.4393 0.4393 0.1273
0.1742 0.1742 0.7366 0.5933 0.5933 0.6012 0.4271 0.4271 0.3762 0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9771.19767584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.23814423
PAW double counting = 32905815.47915843-32905425.87012590
entropy T*S EENTRO = 0.01251831
eigenvalues EBANDS = -1209.24708373
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.54604946 eV
energy without entropy = 637.53353115 energy(sigma->0) = 637.54187669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.6760250E+02 (-0.1839443E+02)
number of electron 167.9999891 magnetization
augmentation part 0.4523741 magnetization
Broyden mixing:
rms(total) = 0.26029E+02 rms(broyden)= 0.26029E+02
rms(prec ) = 0.26116E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9531
2.5500 2.3364 2.3364 1.8702 1.8702 2.0152 2.0152 1.9779 1.9779 1.4943
1.4943 1.1069 1.1069 1.3404 1.0429 1.0429 0.9884 0.5864 0.5864 0.7994
0.7994 0.4578 0.4578 0.5948 0.5948 0.0006 0.0961 0.0961 0.1001 0.2151
0.2151 0.1251 0.7199 0.7199 0.4226 0.4226 0.3679 0.3679 0.5885 0.5885
0.5886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9771.73276282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.67796629
PAW double counting = 32488223.05267223-32487836.36100799
entropy T*S EENTRO = -0.02115114
eigenvalues EBANDS = -1272.80328469
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 569.94354584 eV
energy without entropy = 569.96469698 energy(sigma->0) = 569.95059622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.5990461E+02 (-0.1602184E+02)
number of electron 168.0000069 magnetization
augmentation part 0.5238245 magnetization
Broyden mixing:
rms(total) = 0.14103E+02 rms(broyden)= 0.14103E+02
rms(prec ) = 0.14222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
2.5341 2.3158 2.3158 1.8724 1.8724 2.0144 2.0144 1.9794 1.9794 1.4943
1.4943 1.4982 1.0503 1.0503 1.0616 1.0616 0.9338 0.8405 0.8405 0.6940
0.6940 0.5203 0.5203 0.0005 0.0430 0.0960 0.0960 0.6970 0.6970 0.5323
0.5323 0.1486 0.1834 0.1834 0.5850 0.5850 0.3547 0.3547 0.5193 0.4327
0.4327 0.3962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9773.24021419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.65014674
PAW double counting = 32471827.92216807-32471438.70659749
entropy T*S EENTRO = -0.03519938
eigenvalues EBANDS = -1213.87325866
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 629.84815905 eV
energy without entropy = 629.88335843 energy(sigma->0) = 629.85989218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 956
total energy-change (2. order) : 0.6788337E+01 (-0.7351664E+00)
number of electron 168.0000001 magnetization
augmentation part 0.5322012 magnetization
Broyden mixing:
rms(total) = 0.13949E+02 rms(broyden)= 0.13949E+02
rms(prec ) = 0.14054E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9554
2.5571 2.4711 1.8786 1.8786 2.1775 2.1775 2.0161 2.0161 1.8878 1.5312
1.5312 1.4926 1.2116 1.2116 1.0950 1.0950 0.5738 0.5738 0.8593 0.8593
0.9167 0.9167 0.0003 0.1373 0.1373 0.0630 0.1334 0.1738 0.1738 0.8433
0.3980 0.3980 0.5737 0.5737 0.6489 0.6489 0.3216 0.3739 0.4251 0.4251
0.6014 0.5522 0.5522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9770.64475857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.51361810
PAW double counting = 32505865.08768694-32505475.50867907
entropy T*S EENTRO = -0.01320155
eigenvalues EBANDS = -1209.92928423
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.63649557 eV
energy without entropy = 636.64969712 energy(sigma->0) = 636.64089609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3527055E+00 (-0.3250503E-01)
number of electron 167.9999965 magnetization
augmentation part 0.5246266 magnetization
Broyden mixing:
rms(total) = 0.13949E+02 rms(broyden)= 0.13949E+02
rms(prec ) = 0.14055E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9395
2.4830 2.4830 1.9586 1.9586 2.1719 2.1719 2.0275 2.0275 1.8735 1.4860
1.4860 1.4884 1.1991 1.1991 1.1256 1.1256 0.9433 0.9433 0.8096 0.8096
0.5872 0.5872 0.8226 0.6826 0.6826 0.0001 0.1526 0.1526 0.0859 0.0859
0.2118 0.2118 0.1481 0.5682 0.5682 0.6505 0.4058 0.4058 0.5221 0.5221
0.3049 0.4169 0.4169 0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9769.84612499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.49423981
PAW double counting = 32504615.39303079-32504225.82505707
entropy T*S EENTRO = -0.01031532
eigenvalues EBANDS = -1211.05309709
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.28379008 eV
energy without entropy = 636.29410541 energy(sigma->0) = 636.28722853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3961338E+00 (-0.3115887E-02)
number of electron 167.9999977 magnetization
augmentation part 0.5272247 magnetization
Broyden mixing:
rms(total) = 0.13934E+02 rms(broyden)= 0.13934E+02
rms(prec ) = 0.14039E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9410
2.5304 2.0444 2.0444 2.2000 2.1166 2.1166 1.7874 1.7874 1.5100 1.5100
1.4080 1.2024 1.2024 1.0986 1.0986 1.0574 0.9647 0.9647 0.6515 0.6515
0.0028 0.1131 0.1131 0.0661 0.7193 0.7193 0.4628 0.4628 0.5677 0.5677
0.1990 0.1990 0.6081 0.5393 0.5393 0.2895 0.2895 0.3943 0.3943 0.4465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9769.70851152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.46135304
PAW double counting = 32525261.66470971-32524872.06315248
entropy T*S EENTRO = -0.01374564
eigenvalues EBANDS = -1210.79184316
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 636.67992392 eV
energy without entropy = 636.69366956 energy(sigma->0) = 636.68450580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.4746042E+01 (-0.3111578E+01)
number of electron 167.9999091 magnetization
augmentation part 0.2072023 magnetization
Broyden mixing:
rms(total) = 0.12628E+02 rms(broyden)= 0.12627E+02
rms(prec ) = 0.12871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9342
2.5336 2.0403 2.0403 2.1970 2.1200 2.1200 1.8099 1.8099 1.5705 1.5705
1.4130 1.0643 1.0643 1.1813 1.1813 1.0747 0.9554 0.9554 0.6571 0.6571
0.4737 0.4737 0.0024 0.1257 0.1257 0.0525 0.7478 0.7478 0.5453 0.5453
0.2280 0.2280 0.2221 0.4078 0.4078 0.3469 0.5002 0.5002 0.5725 0.5725
0.4596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9805.23375792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.53110519
PAW double counting = 31651213.03118565-31650822.74946247
entropy T*S EENTRO = 0.00001900
eigenvalues EBANDS = -1171.28423797
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.42596544 eV
energy without entropy = 641.42594644 energy(sigma->0) = 641.42595911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) :-0.3403459E+01 (-0.2821096E+01)
number of electron 168.0000415 magnetization
augmentation part 0.5012614 magnetization
Broyden mixing:
rms(total) = 0.13065E+02 rms(broyden)= 0.13064E+02
rms(prec ) = 0.13197E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9539
2.4999 2.0896 2.0896 2.2021 2.1511 2.1511 1.8727 1.8727 1.5843 1.5843
1.3294 1.3294 1.1082 1.1082 1.2883 1.2883 1.0323 0.9672 0.9672 0.6317
0.6317 0.6369 0.6369 0.0023 0.1134 0.1134 0.0603 0.1644 0.2148 0.2148
0.6534 0.6534 0.6106 0.6106 0.4861 0.4861 0.3406 0.3985 0.3985 0.5050
0.5050 0.4780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9780.78692502
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.33329579
PAW double counting = 32233761.40259340-32233371.72688412
entropy T*S EENTRO = -0.00501987
eigenvalues EBANDS = -1198.32566812
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 638.02250603 eV
energy without entropy = 638.02752590 energy(sigma->0) = 638.02417932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.5859037E+02 (-0.2485317E+03)
number of electron 168.0000305 magnetization
augmentation part 0.5071198 magnetization
Broyden mixing:
rms(total) = 0.61604E+02 rms(broyden)= 0.61604E+02
rms(prec ) = 0.61608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9320
2.4439 2.0243 2.0243 2.2001 2.1400 2.1400 1.6435 1.6435 1.8482 1.8482
1.3412 1.3412 1.0793 1.0793 1.2723 1.2723 1.0832 1.0024 1.0024 0.6668
0.6668 0.5930 0.5930 0.0000 0.0461 0.0461 0.1382 0.1382 0.6269 0.6269
0.6429 0.6429 0.4893 0.4893 0.2978 0.2978 0.1827 0.2327 0.4004 0.4004
0.4890 0.4890 0.4518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9785.27781054
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.42885956
PAW double counting = 32726515.15525809-32726113.12095876
entropy T*S EENTRO = 0.01807558
eigenvalues EBANDS = -1147.72165883
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 696.61287907 eV
energy without entropy = 696.59480349 energy(sigma->0) = 696.60685388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) :-0.5537858E+02 (-0.2315085E+02)
number of electron 167.9999864 magnetization
augmentation part 0.4288059 magnetization
Broyden mixing:
rms(total) = 0.13588E+02 rms(broyden)= 0.13588E+02
rms(prec ) = 0.13673E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.3781 2.2907 2.1427 2.1427 2.0234 2.0234 1.8213 1.8213 1.6201 1.6201
1.3057 1.3057 1.3729 1.0605 1.0605 1.1510 1.1510 0.7760 0.7760 0.9393
0.9393 0.0879 0.8900 0.5637 0.5637 0.0008 0.0355 0.0788 0.0788 0.2043
0.2043 0.5902 0.5902 0.2458 0.3834 0.3834 0.3958 0.3958 0.5477 0.5477
0.5938 0.4391 0.5126 0.5126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9785.96040349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.39398108
PAW double counting = 32788717.51614577-32788327.70904858
entropy T*S EENTRO = -0.00665491
eigenvalues EBANDS = -1190.13083634
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.23429748 eV
energy without entropy = 641.24095239 energy(sigma->0) = 641.23651579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.3308484E+01 (-0.2258870E+01)
number of electron 167.9999896 magnetization
augmentation part 0.3146675 magnetization
Broyden mixing:
rms(total) = 0.13419E+02 rms(broyden)= 0.13419E+02
rms(prec ) = 0.13506E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9298
2.0689 2.0689 2.3167 2.2042 2.1000 2.1000 1.9246 1.9246 1.5620 1.5620
1.2799 1.2799 1.2538 1.1413 1.1413 0.9713 0.9713 0.6247 0.6247 0.0010
0.0336 0.1030 0.1030 0.8036 0.3627 0.3627 0.6821 0.6821 0.5398 0.5398
0.1356 0.1356 0.2177 0.2948 0.2948 0.4881 0.4881 0.6151 0.6151 0.5724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9773.95224423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.02530171
PAW double counting = 32849760.25534410-32849370.37671222
entropy T*S EENTRO = -0.02354139
eigenvalues EBANDS = -1205.13344812
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 637.92581381 eV
energy without entropy = 637.94935519 energy(sigma->0) = 637.93366094
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.3131515E+01 (-0.2242611E+01)
number of electron 168.0000041 magnetization
augmentation part 0.5770573 magnetization
Broyden mixing:
rms(total) = 0.12010E+02 rms(broyden)= 0.12010E+02
rms(prec ) = 0.12207E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
2.2021 2.2021 2.3066 2.2309 2.0771 2.0771 1.9245 1.9245 1.5835 1.5835
1.2819 1.2819 1.2848 1.0475 1.0475 1.0418 1.0418 0.8104 0.8104 0.6308
0.6308 0.6500 0.6500 0.0523 0.0523 0.0010 0.0339 0.6497 0.6497 0.3468
0.3468 0.5576 0.4936 0.4936 0.1102 0.4010 0.4010 0.2201 0.2531 0.2531
0.3310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9797.72716094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.99338590
PAW double counting = 32328321.02987529-32327931.06529424
entropy T*S EENTRO = -0.03818643
eigenvalues EBANDS = -1178.26640463
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 641.05732892 eV
energy without entropy = 641.09551535 energy(sigma->0) = 641.07005773
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.1416631E+06 (-0.1973898E+05)
number of electron 172.9134968 magnetization
augmentation part -0.8462260 magnetization
Broyden mixing:
rms(total) = 0.16256E+04 rms(broyden)= 0.16256E+04
rms(prec ) = 0.16256E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9044
2.2104 2.2104 2.3611 2.1345 2.0782 2.0782 1.9062 1.9062 1.5522 1.5522
1.3171 1.3171 1.2794 1.0062 1.0062 1.0275 1.0275 0.8891 0.8891 0.7100
0.7100 0.6026 0.6026 0.6482 0.6482 0.0847 0.0847 0.0010 0.0010 0.0397
0.0709 0.4825 0.4825 0.3116 0.3116 0.2262 0.2262 0.3430 0.3430 0.4171
0.4171 0.4720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9796.59273722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.07267590
PAW double counting = 32406886.68139710-32406564.56137447
entropy T*S EENTRO = -0.00185070
eigenvalues EBANDS = -142774.75174849
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141022.02252392 eV
energy without entropy = -141022.02067322 energy(sigma->0) = -141022.02190702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1410704E+06 (-0.3229227E+04)
number of electron 179.7452636 magnetization
augmentation part 0.9911683 magnetization
Broyden mixing:
rms(total) = 0.35034E+03 rms(broyden)= 0.35034E+03
rms(prec ) = 0.35035E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
2.4066 2.2066 2.2066 2.1301 2.0522 2.0522 1.7750 1.7750 1.5039 1.5039
1.3212 1.3212 1.3145 1.0980 1.0980 1.0383 1.0383 0.9032 0.9032 0.7260
0.7260 0.5778 0.5778 0.1047 0.1047 0.0209 0.0003 0.0055 0.0358 0.0583
0.5873 0.5873 0.2922 0.2922 0.4770 0.4770 0.3786 0.3786 0.2263 0.2263
0.4124 0.4124 0.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9798.88983915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 97.48985457
PAW double counting = 32611810.75545545-32611389.56935525
entropy T*S EENTRO = -0.02399272
eigenvalues EBANDS = -1816.52751237
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 48.36572447 eV
energy without entropy = 48.38971720 energy(sigma->0) = 48.37372205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.4445629E+05 (-0.1870915E+04)
number of electron 184.5840960 magnetization
augmentation part -0.6024606 magnetization
Broyden mixing:
rms(total) = 0.47650E+03 rms(broyden)= 0.47650E+03
rms(prec ) = 0.47652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
2.4076 2.2179 2.2179 2.1175 2.0515 2.0515 1.7792 1.7792 1.5693 1.5693
1.4145 1.3402 1.3402 1.0921 1.0921 1.0418 1.0418 0.8318 0.8318 0.7325
0.7325 0.5522 0.5522 0.1226 0.5998 0.5998 0.5196 0.5196 0.2963 0.2963
0.1181 0.1181 0.0014 0.0014 0.0508 0.0508 0.1063 0.3679 0.3679 0.4615
0.4615 0.2119 0.2491 0.3815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9940.07392720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.85960787
PAW double counting = 49233143.89812064-49232758.13532554
entropy T*S EENTRO = -0.01290575
eigenvalues EBANDS = -46131.58884277
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44407.92215879 eV
energy without entropy = -44407.90925304 energy(sigma->0) = -44407.91785687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 1432
total energy-change (2. order) : 0.2940973E+05 (-0.9766113E+04)
number of electron 180.6031320 magnetization
augmentation part -0.0868448 magnetization
Broyden mixing:
rms(total) = 0.33804E+03 rms(broyden)= 0.33804E+03
rms(prec ) = 0.33808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
2.4083 2.0609 2.0609 2.0988 2.0532 2.0532 1.9118 1.4342 1.4342 1.3251
1.3251 1.2115 1.2115 1.0185 1.0185 0.8263 0.8263 0.6740 0.6740 0.5118
0.5118 0.0812 0.0812 0.6161 0.0015 0.0004 0.0434 0.0434 0.4455 0.4455
0.3578 0.3578 0.1357 0.2385 0.2385 0.1982 0.2387 0.3064 0.4514 0.4514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9940.01112029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 145.54561829
PAW double counting = 51048041.28844411-51047655.50765569
entropy T*S EENTRO = -0.01632759
eigenvalues EBANDS = -16734.62494496
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -14998.19487218 eV
energy without entropy = -14998.17854459 energy(sigma->0) = -14998.18942965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.1248132E+06 (-0.6586497E+05)
number of electron 177.7734109 magnetization
augmentation part -1.5204042 magnetization
Broyden mixing:
rms(total) = 0.24256E+03 rms(broyden)= 0.24256E+03
rms(prec ) = 0.24260E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8245
2.3685 2.0655 2.0655 2.0944 2.0944 2.0640 1.9238 1.4422 1.4422 1.3338
1.3338 1.1892 1.1892 0.9256 0.9256 0.2209 0.7593 0.7593 0.6010 0.6010
0.7263 0.7263 0.1917 0.1917 0.6101 0.0005 0.0012 0.0403 0.0403 0.4622
0.4622 0.0873 0.3187 0.3187 0.4935 0.4364 0.2410 0.2410 0.2028 0.3200
0.2949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10025.70639041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.01594211
PAW double counting = 59440073.28136973-59439688.29445920
entropy T*S EENTRO = -0.00862902
eigenvalues EBANDS = -141457.82773490
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139811.40878772 eV
energy without entropy = -139811.40015870 energy(sigma->0) = -139811.40591138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) : 0.1161039E+06 (-0.4582849E+04)
number of electron 176.5868387 magnetization
augmentation part -0.6498492 magnetization
Broyden mixing:
rms(total) = 0.14237E+03 rms(broyden)= 0.14237E+03
rms(prec ) = 0.14248E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7971
2.3757 2.0875 2.0875 2.0358 2.0358 1.8421 1.8421 1.4904 1.4904 1.3151
1.3151 1.1045 1.1045 0.8649 0.8649 0.8833 0.8833 0.5839 0.5839 0.2036
0.2036 0.6427 0.6427 0.6465 0.2809 0.2809 0.1469 0.1469 0.0173 0.0005
0.0169 0.0665 0.0665 0.4624 0.4624 0.4925 0.4313 0.2023 0.3246 0.3246
0.3122 0.3122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10146.37008104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 142.23651787
PAW double counting = 57976587.23321477-57976202.60754895
entropy T*S EENTRO = 0.00526930
eigenvalues EBANDS = -25233.11055341
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23707.48206750 eV
energy without entropy = -23707.48733680 energy(sigma->0) = -23707.48382394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.2090921E+05 (-0.9566579E+03)
number of electron 186.6458124 magnetization
augmentation part -1.0570513 magnetization
Broyden mixing:
rms(total) = 0.25108E+03 rms(broyden)= 0.25108E+03
rms(prec ) = 0.25126E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
2.3576 2.0796 2.0796 2.0485 2.0485 1.8297 1.8297 1.5242 1.5242 1.3304
1.3304 1.0875 1.0875 0.4023 0.4023 0.8767 0.8767 0.8810 0.8810 0.5653
0.5653 0.2987 0.2987 0.6403 0.6403 0.6526 0.4719 0.4719 0.0003 0.0003
0.0459 0.0459 0.0881 0.4893 0.2753 0.2753 0.3231 0.3231 0.1739 0.4322
0.3370 0.3370 0.2366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10395.64486375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 147.65458467
PAW double counting = 61777092.96066875-61776706.73019424
entropy T*S EENTRO = -0.01730600
eigenvalues EBANDS = -4081.62317753
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2798.26917415 eV
energy without entropy = -2798.25186814 energy(sigma->0) = -2798.26340548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1350861E+09 (-0.4771908E+08)
number of electron 183.2419073 magnetization
augmentation part -3.1065919 magnetization
Broyden mixing:
rms(total) = 0.45208E+03 rms(broyden)= 0.45208E+03
rms(prec ) = 0.45211E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7937
2.3243 2.0838 2.0838 2.0596 2.0596 1.8887 1.8168 1.4832 1.4832 1.3424
1.3424 1.0996 1.0996 0.4443 0.4443 0.2428 0.8612 0.8612 0.9105 0.9105
0.3087 0.3087 0.5603 0.5603 0.0006 0.0006 0.0413 0.0413 0.0719 0.6509
0.6509 0.5193 0.5193 0.5415 0.5415 0.2427 0.2427 0.3682 0.3682 0.2118
0.2310 0.3321 0.3837 0.3837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9980.38867379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 140.72401339
PAW double counting = 49330752.16532446-49330190.04346270
entropy T*S EENTRO = 0.01583134
eigenvalues EBANDS = ******************
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) : 0.1350873E+09 (-0.9931330E+03)
number of electron 179.4782218 magnetization
augmentation part -0.8889510 magnetization
Broyden mixing:
rms(total) = 0.45840E+02 rms(broyden)= 0.45839E+02
rms(prec ) = 0.46066E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7538
2.2975 2.0324 1.9595 1.9595 1.9541 1.9541 1.4067 1.4067 1.4368 0.5686
0.5686 1.0104 1.0104 0.7961 0.7961 0.9483 0.8595 0.6898 0.6898 0.7081
0.3691 0.3691 0.2220 0.2220 0.0007 0.0007 0.0572 0.0572 0.0805 0.0805
0.4948 0.4948 0.4609 0.3677 0.3677 0.2559 0.2559 0.3536 0.3536 0.2348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -9952.90380174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 132.75657336
PAW double counting = 47505731.67468231-47505338.06570382
entropy T*S EENTRO = -0.04223404
eigenvalues EBANDS = -3285.00586531
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1566.45523527 eV
energy without entropy = -1566.41300123 energy(sigma->0) = -1566.44115726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.2940408E+05 (-0.1766218E+05)
number of electron 182.9450587 magnetization
augmentation part -3.0853858 magnetization
Broyden mixing:
rms(total) = 0.14428E+03 rms(broyden)= 0.14428E+03
rms(prec ) = 0.14437E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.2932 2.0473 2.0473 2.0207 1.8767 1.8767 1.4078 1.4078 1.4220 0.7693
0.7693 1.0340 1.0340 1.0418 0.8184 0.8184 0.8284 0.6838 0.6838 0.6988
0.3797 0.3797 0.5407 0.5407 0.2599 0.2599 0.0184 0.0284 0.0284 0.0004
0.0438 0.0825 0.4594 0.3829 0.3471 0.3471 0.3161 0.3161 0.2954 0.2954
0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10112.70384459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.00749319
PAW double counting = 46897581.01535786-46897187.76108015
entropy T*S EENTRO = -0.01565420
eigenvalues EBANDS = -32523.20453209
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30970.53114601 eV
energy without entropy = -30970.51549181 energy(sigma->0) = -30970.52592795
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.1220953E+05 (-0.1647895E+05)
number of electron 174.5612873 magnetization
augmentation part -4.2657736 magnetization
Broyden mixing:
rms(total) = 0.16212E+03 rms(broyden)= 0.16212E+03
rms(prec ) = 0.16219E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7453
2.3267 2.0307 2.0307 2.0099 1.8731 1.8731 1.3932 1.3932 1.4636 0.8112
0.8112 1.0356 1.0356 1.0504 0.8299 0.8299 0.8294 0.6666 0.6666 0.7029
0.5500 0.5500 0.3602 0.3602 0.5182 0.2509 0.2509 0.3557 0.3557 0.3748
0.3231 0.3231 0.2868 0.2868 0.0601 0.1812 0.0505 0.0505 0.0025 0.0003
0.0616 0.0848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10131.43900894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 134.80510608
PAW double counting = 47018131.16329024-47017737.54082289
entropy T*S EENTRO = 0.01999516
eigenvalues EBANDS = -20303.14034627
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -18761.00067265 eV
energy without entropy = -18761.02066782 energy(sigma->0) = -18761.00733771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.2136965E+06 (-0.1481639E+06)
number of electron 166.1022670 magnetization
augmentation part -6.2395432 magnetization
Broyden mixing:
rms(total) = 0.24979E+03 rms(broyden)= 0.24979E+03
rms(prec ) = 0.24983E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7285
2.3538 2.0101 1.9443 1.9443 1.9413 1.9413 1.3741 1.3741 1.4633 0.8023
0.8023 1.0418 1.0418 1.0806 0.8425 0.8425 0.7658 0.6547 0.6547 0.6153
0.5749 0.5749 0.3525 0.3525 0.5238 0.1042 0.1042 0.2622 0.2622 0.0026
0.0002 0.0653 0.0653 0.0602 0.1043 0.1240 0.3587 0.3587 0.3156 0.3156
0.2878 0.2878 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10146.10947474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.08828914
PAW double counting = 47236115.59861939-47235722.38122276
entropy T*S EENTRO = -0.00621014
eigenvalues EBANDS = -233966.84584506
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232457.52473021 eV
energy without entropy = -232457.51852007 energy(sigma->0) = -232457.52266017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1655556E+06 (-0.5406973E+05)
number of electron 165.6477216 magnetization
augmentation part -6.9519494 magnetization
Broyden mixing:
rms(total) = 0.22199E+03 rms(broyden)= 0.22199E+03
rms(prec ) = 0.22205E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.3463 1.9908 1.9908 2.0012 1.8819 1.8819 1.3886 1.3886 1.4887 0.8173
0.8173 1.1022 1.0233 1.0233 0.8380 0.8380 0.7589 0.6562 0.6562 0.6141
0.5696 0.5696 0.3546 0.3546 0.5311 0.3694 0.3694 0.2664 0.2664 0.3941
0.2926 0.2926 0.3014 0.3014 0.0671 0.0795 0.0795 0.0668 0.0668 0.1227
0.1033 0.0552 0.0009 0.0004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10139.81411749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.63451935
PAW double counting = 47484452.70995697-47484059.88189872
entropy T*S EENTRO = -0.02082640
eigenvalues EBANDS = -68399.66181895
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66901.90307128 eV
energy without entropy = -66901.88224488 energy(sigma->0) = -66901.89612915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5629360E+06 (-0.2243699E+06)
number of electron 158.6981785 magnetization
augmentation part -7.1511490 magnetization
Broyden mixing:
rms(total) = 0.23109E+03 rms(broyden)= 0.23109E+03
rms(prec ) = 0.23113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6605
2.1191 1.9352 1.9352 1.9161 1.9161 1.4481 1.4481 1.2373 0.5928 0.5928
0.9831 0.9831 0.8941 0.8078 0.8078 0.6561 0.6561 0.5533 0.5533 0.4227
0.4227 0.3316 0.3316 0.4320 0.3383 0.3383 0.2984 0.2984 0.3003 0.2708
0.0591 0.0985 0.0985 0.0944 0.0944 0.0031 0.0002 0.0293 0.0418 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10118.55264849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 98.59861587
PAW double counting = 47703295.47739273-47702902.80026542
entropy T*S EENTRO = 0.00458775
eigenvalues EBANDS = -631355.74680693
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -629837.88801053 eV
energy without entropy = -629837.89259828 energy(sigma->0) = -629837.88953978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.3623357E+05 (-0.3019415E+06)
number of electron 159.6391893 magnetization
augmentation part -8.0195391 magnetization
Broyden mixing:
rms(total) = 0.24148E+03 rms(broyden)= 0.24148E+03
rms(prec ) = 0.24155E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
2.1191 1.9458 1.9458 1.8649 1.8649 1.4786 1.4786 0.5937 0.5937 1.0699
1.0699 0.9531 0.9531 0.8432 0.8432 0.6561 0.6561 0.4679 0.4679 0.5633
0.5633 0.3678 0.3678 0.4324 0.3321 0.3321 0.2960 0.2960 0.3075 0.2709
0.1193 0.1193 0.0778 0.0612 0.0612 0.0251 0.0795 0.0025 0.0003 0.0375
0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10049.25519901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.41524116
PAW double counting = 46326047.59515908-46325649.28642991
entropy T*S EENTRO = -0.00868013
eigenvalues EBANDS = -595177.91123362
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -593604.32002847 eV
energy without entropy = -593604.31134834 energy(sigma->0) = -593604.31713509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) : 0.2794347E+06 (-0.2562249E+06)
number of electron 159.3378224 magnetization
augmentation part -8.0994178 magnetization
Broyden mixing:
rms(total) = 0.23140E+03 rms(broyden)= 0.23140E+03
rms(prec ) = 0.23147E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
2.0971 1.9283 1.9283 1.8710 1.8710 1.4876 1.4876 0.6492 0.6492 1.1492
1.0185 0.9525 0.9525 0.8443 0.8443 0.6552 0.6552 0.4692 0.4692 0.5660
0.5660 0.3726 0.3726 0.4321 0.3354 0.3354 0.2958 0.2958 0.3091 0.2727
0.1169 0.1169 0.0827 0.0746 0.0746 0.0476 0.0840 0.0463 0.0463 0.0344
0.0028 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10031.02381078
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.91050522
PAW double counting = 46628783.59400768-46628390.38965618
entropy T*S EENTRO = -0.04515036
eigenvalues EBANDS = -315757.84010926
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -314169.66309972 eV
energy without entropy = -314169.61794936 energy(sigma->0) = -314169.64804960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.3900111E+05 (-0.3328814E+06)
number of electron 157.5824303 magnetization
augmentation part -9.7730680 magnetization
Broyden mixing:
rms(total) = 0.24104E+03 rms(broyden)= 0.24104E+03
rms(prec ) = 0.24113E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6270
2.1015 1.9171 1.9171 1.8765 1.8765 1.5202 1.5202 0.6413 0.6413 1.0988
1.0988 0.9023 0.9023 0.8995 0.8995 0.6292 0.6292 0.5635 0.5635 0.4500
0.4500 0.3814 0.3814 0.4234 0.3384 0.3384 0.2974 0.2974 0.3174 0.2727
0.0886 0.1187 0.1187 0.0839 0.0839 0.0547 0.0667 0.0667 0.0816 0.0003
0.0001 0.0188 0.0332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10036.54695686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.13117472
PAW double counting = 46748506.95482761-46748113.03333141
entropy T*S EENTRO = 0.01303277
eigenvalues EBANDS = -354753.41833321
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -353170.76847240 eV
energy without entropy = -353170.78150517 energy(sigma->0) = -353170.77281666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.2239134E+05 (-0.1649783E+06)
number of electron 152.9674998 magnetization
augmentation part -9.7841737 magnetization
Broyden mixing:
rms(total) = 0.25846E+03 rms(broyden)= 0.25846E+03
rms(prec ) = 0.25853E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6164
2.1162 1.9179 1.9179 1.8566 1.8566 1.5261 1.5261 0.6433 0.6433 1.0972
1.0972 0.9078 0.9078 0.8941 0.8941 0.6310 0.6310 0.5617 0.5617 0.4512
0.4512 0.3966 0.3966 0.4233 0.3453 0.3453 0.3071 0.3071 0.3010 0.2554
0.1070 0.0850 0.0850 0.0603 0.0914 0.0914 0.0849 0.0849 0.0043 0.0003
0.0309 0.0744 0.0744 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10046.62682500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.39197894
PAW double counting = 47299734.67453872-47299340.58714038
entropy T*S EENTRO = -0.00327504
eigenvalues EBANDS = -332349.40578739
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -330779.42539618 eV
energy without entropy = -330779.42212114 energy(sigma->0) = -330779.42430450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.2620086E+06 (-0.1906166E+05)
number of electron 141.8478903 magnetization
augmentation part -10.1865122 magnetization
Broyden mixing:
rms(total) = 0.26179E+03 rms(broyden)= 0.26179E+03
rms(prec ) = 0.26188E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.9688 1.9688 1.7416 1.7416 1.6196 1.0945 1.0945 0.9900 0.6536 0.6536
0.7314 0.7314 0.6468 0.6468 0.6120 0.4960 0.4960 0.4288 0.4288 0.3589
0.3589 0.3013 0.3013 0.2489 0.2489 0.1087 0.1109 0.1109 0.0642 0.1019
0.1019 0.0722 0.0722 0.0020 0.0004 0.0819 0.0819 0.0213 0.0479 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10046.61407529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.61959155
PAW double counting = 47424253.91226044-47423860.04246306
entropy T*S EENTRO = 0.02206326
eigenvalues EBANDS = -70332.84497806
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68770.81648719 eV
energy without entropy = -68770.83855045 energy(sigma->0) = -68770.82384161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.4750641E+08 (-0.4634655E+08)
number of electron 146.5333998 magnetization
augmentation part -8.5179218 magnetization
Broyden mixing:
rms(total) = 0.29610E+03 rms(broyden)= 0.29610E+03
rms(prec ) = 0.29614E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5301
1.9647 1.9647 1.7443 1.7443 1.6093 1.0990 1.0990 0.9957 0.7017 0.7017
0.7414 0.7414 0.6166 0.6166 0.4866 0.4866 0.5621 0.4765 0.4765 0.3547
0.3547 0.2912 0.2912 0.2486 0.2486 0.1082 0.1192 0.1192 0.0635 0.1036
0.1036 0.1022 0.1022 0.0687 0.0687 0.0747 0.0003 0.0019 0.0139 0.0187
0.0478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10062.78786542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.47850880
PAW double counting = 49519994.84253884-49519601.83482125
entropy T*S EENTRO = -0.02296313
eigenvalues EBANDS = -47576705.96285404
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47575177.15634225 eV
energy without entropy =-47575177.13337912 energy(sigma->0) =-47575177.14868787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3768504E+08 (-0.9856015E+07)
number of electron 144.2096660 magnetization
augmentation part -10.3376054 magnetization
Broyden mixing:
rms(total) = 0.33211E+03 rms(broyden)= 0.33211E+03
rms(prec ) = 0.33214E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5230
1.9548 1.9548 1.7440 1.7016 1.7016 1.0905 1.0905 0.7696 0.7696 0.9224
0.7380 0.7380 0.6913 0.6913 0.4800 0.4800 0.4975 0.4568 0.4568 0.3507
0.3507 0.2932 0.2932 0.2475 0.2475 0.1069 0.1060 0.1060 0.1273 0.1273
0.0641 0.0828 0.0828 0.0592 0.0592 0.0026 0.0003 0.0821 0.0821 0.0212
0.0592 0.0846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10136.64358527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.98437479
PAW double counting = 49954143.47739056-49953748.55408397
entropy T*S EENTRO = -0.02238902
eigenvalues EBANDS = -9891607.38301645
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9890141.01019539 eV
energy without entropy = -9890140.98780638 energy(sigma->0) = -9890141.00273239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.8327277E+07 (-0.1552274E+07)
number of electron 141.5259666 magnetization
augmentation part -10.7248887 magnetization
Broyden mixing:
rms(total) = 0.29656E+03 rms(broyden)= 0.29656E+03
rms(prec ) = 0.29660E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5154
1.9067 1.8877 1.8877 1.6700 1.6700 1.1132 1.1132 0.7818 0.7818 0.9463
0.7655 0.7655 0.7191 0.7191 0.4836 0.4836 0.4850 0.4285 0.4285 0.3558
0.3558 0.3041 0.3041 0.2432 0.2432 0.1131 0.1084 0.1084 0.1233 0.1233
0.1097 0.1097 0.1120 0.0598 0.0653 0.0653 0.0119 0.0308 0.0308 0.0003
0.0238 0.0654 0.0572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10128.74288667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.33189381
PAW double counting = 50230975.95743993-50230581.04673156
entropy T*S EENTRO = 0.00085173
eigenvalues EBANDS = -1564333.91927662
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1562864.28759542 eV
energy without entropy = -1562864.28844715 energy(sigma->0) = -1562864.28787933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) :-0.7356506E+06 (-0.2233447E+07)
number of electron 139.8670983 magnetization
augmentation part -11.4497618 magnetization
Broyden mixing:
rms(total) = 0.28724E+03 rms(broyden)= 0.28724E+03
rms(prec ) = 0.28730E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
1.9164 1.9164 1.8521 1.6648 1.6648 1.1224 1.1224 0.7716 0.7716 0.9325
0.7621 0.7621 0.7260 0.7260 0.4842 0.4842 0.4782 0.4210 0.4210 0.3529
0.3529 0.3001 0.3001 0.2552 0.2552 0.1344 0.1344 0.1146 0.1320 0.1320
0.1342 0.1342 0.1083 0.1083 0.0514 0.0645 0.0645 0.0134 0.0398 0.0398
0.0003 0.0049 0.0272 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10118.09606323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.57486176
PAW double counting = 49687103.79293080-49686706.41609572
entropy T*S EENTRO = 0.01903321
eigenvalues EBANDS = -2299992.91437682
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2298514.90859603 eV
energy without entropy = -2298514.92762924 energy(sigma->0) = -2298514.91494043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.4267990E+07 (-0.6267790E+07)
number of electron 146.9261013 magnetization
augmentation part -9.7379027 magnetization
Broyden mixing:
rms(total) = 0.30523E+03 rms(broyden)= 0.30523E+03
rms(prec ) = 0.30527E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4687
2.2029 2.0912 1.7324 1.3347 0.9749 0.9749 0.9825 0.9825 0.7652 0.7652
0.4288 0.4288 0.5129 0.5129 0.4887 0.4331 0.3111 0.3111 0.3329 0.3329
0.2859 0.1643 0.1328 0.1328 0.1491 0.1491 0.0831 0.1135 0.1135 0.0460
0.0460 0.0801 0.0801 0.0611 0.0611 0.0640 0.0640 0.0183 0.0016 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10121.23451048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 51.32506687
PAW double counting = 49786867.93057251-49786470.06951223
entropy T*S EENTRO = 0.01047325
eigenvalues EBANDS = -6567977.53416998
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6566504.44096609 eV
energy without entropy = -6566504.45143933 energy(sigma->0) = -6566504.44445717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.3572905E+08 (-0.4145664E+08)
number of electron 152.5043586 magnetization
augmentation part -10.6576700 magnetization
Broyden mixing:
rms(total) = 0.33195E+03 rms(broyden)= 0.33195E+03
rms(prec ) = 0.33198E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4592
2.2300 2.0332 1.8172 1.3229 0.9676 0.9676 0.9754 0.9754 0.7464 0.7464
0.5114 0.5114 0.4317 0.4317 0.4802 0.4274 0.3338 0.3338 0.3000 0.3000
0.3008 0.1646 0.1671 0.1671 0.1172 0.1172 0.0958 0.1334 0.1006 0.1006
0.0552 0.0552 0.0913 0.0913 0.0188 0.0608 0.0608 0.0002 0.0344 0.0344
0.0155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10132.58655783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.28880062
PAW double counting = 48802036.97943240-48801638.21420429
entropy T*S EENTRO = 0.00972465
eigenvalues EBANDS = -42297030.00801631
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42295555.39970680 eV
energy without entropy =-42295555.40943145 energy(sigma->0) =-42295555.40294835
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2281218E+07 (-0.4397694E+08)
number of electron 154.4184911 magnetization
augmentation part -9.5095228 magnetization
Broyden mixing:
rms(total) = 0.44861E+03 rms(broyden)= 0.44861E+03
rms(prec ) = 0.44863E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4504
2.2561 1.9889 1.8368 1.3248 0.9900 0.9900 0.9568 0.9568 0.7424 0.7424
0.5190 0.5190 0.4361 0.4361 0.4760 0.4347 0.3365 0.3365 0.2991 0.2991
0.3065 0.1964 0.1964 0.1603 0.1488 0.0954 0.0954 0.1050 0.1050 0.0880
0.0595 0.0595 0.0492 0.0492 0.0751 0.0751 0.0642 0.0642 0.0186 0.0186
0.0000 0.0108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10057.07568951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.33540871
PAW double counting = 47656944.99763402-47656545.17053779
entropy T*S EENTRO = -0.01710998
eigenvalues EBANDS = -44578328.65869290
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44576773.45787349 eV
energy without entropy =-44576773.44076352 energy(sigma->0) =-44576773.45217017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.4379205E+08 (-0.6575775E+06)
number of electron 155.3228680 magnetization
augmentation part -14.2512148 magnetization
Broyden mixing:
rms(total) = 0.40465E+03 rms(broyden)= 0.40465E+03
rms(prec ) = 0.40473E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4476
2.2614 1.9750 1.8542 1.3287 1.0004 1.0004 0.9672 0.9672 0.7428 0.7428
0.5165 0.5165 0.4353 0.4353 0.4584 0.4584 0.3345 0.3345 0.3097 0.2943
0.2943 0.2197 0.2197 0.1573 0.1573 0.1206 0.1206 0.1468 0.1271 0.1271
0.0892 0.0827 0.0827 0.0531 0.0531 0.0234 0.0600 0.0600 0.0001 0.0273
0.0273 0.0397 0.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10096.41606380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.77983389
PAW double counting = 47426119.50312632-47425718.24171923
entropy T*S EENTRO = -0.00983004
eigenvalues EBANDS = -786247.01428454
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -784725.26782343 eV
energy without entropy = -784725.25799339 energy(sigma->0) = -784725.26454675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1220
total energy-change (2. order) :-0.4412119E+06 (-0.1151074E+07)
number of electron 152.5015362 magnetization
augmentation part -11.4605359 magnetization
Broyden mixing:
rms(total) = 0.33744E+03 rms(broyden)= 0.33744E+03
rms(prec ) = 0.33749E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4384
2.2800 1.9114 1.8906 1.3322 0.9780 0.9780 0.9611 0.9611 0.7358 0.7358
0.5148 0.5148 0.4179 0.4179 0.4663 0.3436 0.3436 0.3783 0.3341 0.3341
0.3436 0.1862 0.1862 0.1898 0.1898 0.1388 0.1388 0.1574 0.1574 0.0804
0.1372 0.0844 0.0844 0.0517 0.0517 0.0241 0.0620 0.0620 0.0555 0.0010
0.0010 0.0275 0.0275 0.0214
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10112.08517829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.52691060
PAW double counting = 47229599.61257511-47229197.89629086
entropy T*S EENTRO = -0.01810585
eigenvalues EBANDS = -1227446.48715051
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1225937.21612583 eV
energy without entropy = -1225937.19801999 energy(sigma->0) = -1225937.21009055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.1109149E+06 (-0.1113024E+07)
number of electron 157.2264953 magnetization
augmentation part -12.0775991 magnetization
Broyden mixing:
rms(total) = 0.50930E+03 rms(broyden)= 0.50930E+03
rms(prec ) = 0.50932E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3643
2.1047 1.9044 1.5061 0.7007 0.7007 0.8074 0.8074 0.5971 0.5971 0.4525
0.4525 0.4063 0.4063 0.2051 0.2051 0.2602 0.2602 0.2254 0.2254 0.2117
0.2117 0.2008 0.1333 0.1333 0.1339 0.0860 0.0860 0.0842 0.0842 0.0599
0.0599 0.0534 0.0534 0.0526 0.0326 0.0326 0.0141 0.0006 0.0122 0.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10100.66756460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.23337051
PAW double counting = 46221506.19153291-46221104.47992731
entropy T*S EENTRO = 0.01908961
eigenvalues EBANDS = -1338366.50324249
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1336852.07562741 eV
energy without entropy = -1336852.09471703 energy(sigma->0) = -1336852.08199062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1874483E+07 (-0.2660228E+07)
number of electron 156.2129862 magnetization
augmentation part -10.9406193 magnetization
Broyden mixing:
rms(total) = 0.49977E+03 rms(broyden)= 0.49977E+03
rms(prec ) = 0.49979E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3581
2.1062 1.8918 1.5272 0.7395 0.7395 0.8143 0.8143 0.5886 0.5886 0.4504
0.4504 0.4020 0.4020 0.2639 0.2625 0.2625 0.2108 0.2108 0.2077 0.2077
0.1621 0.1621 0.1607 0.1607 0.1096 0.0966 0.0966 0.0825 0.0825 0.0582
0.0582 0.0536 0.0536 0.0557 0.0234 0.0374 0.0374 0.0236 0.0236 0.0008
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10130.45197791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.03656066
PAW double counting = 45635320.66323593-45634918.79371379
entropy T*S EENTRO = -0.00644644
eigenvalues EBANDS = -3212826.51757788
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3211334.93880546 eV
energy without entropy = -3211334.93235902 energy(sigma->0) = -3211334.93665665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.5780009E+06 (-0.2474562E+07)
number of electron 170.5979590 magnetization
augmentation part -11.7570100 magnetization
Broyden mixing:
rms(total) = 0.46083E+03 rms(broyden)= 0.46083E+03
rms(prec ) = 0.46087E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3529
2.0994 1.8917 1.5268 0.7231 0.7231 0.7947 0.7947 0.6105 0.6105 0.4555
0.4555 0.4138 0.4138 0.2848 0.2751 0.2751 0.2138 0.2138 0.1836 0.1836
0.1956 0.1956 0.1589 0.1589 0.0842 0.0991 0.0991 0.1126 0.0878 0.0878
0.0592 0.0592 0.0585 0.0585 0.0521 0.0206 0.0206 0.0334 0.0239 0.0091
0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10116.46863317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.31849990
PAW double counting = 44987477.55765530-44987075.94751163
entropy T*S EENTRO = -0.01876983
eigenvalues EBANDS = -2634836.58209645
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2633334.00974191 eV
energy without entropy = -2633333.99097208 energy(sigma->0) = -2633334.00348530
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.4284972E+07 (-0.4156546E+07)
number of electron 169.5599486 magnetization
augmentation part -10.9144384 magnetization
Broyden mixing:
rms(total) = 0.65698E+03 rms(broyden)= 0.65698E+03
rms(prec ) = 0.65700E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3497
2.1134 1.8948 1.5179 0.7451 0.7451 0.7795 0.7795 0.6179 0.6179 0.4445
0.4445 0.4208 0.4208 0.2818 0.2850 0.2850 0.2142 0.2199 0.2199 0.1849
0.1849 0.1960 0.1960 0.1600 0.1121 0.0990 0.0990 0.0902 0.0902 0.0765
0.0765 0.0586 0.0586 0.0592 0.0540 0.0486 0.0276 0.0276 0.0223 0.0223
0.0030 0.0007 0.0421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10115.92790860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.92181363
PAW double counting = 44808368.37849049-44807966.89509454
entropy T*S EENTRO = 0.01426577
eigenvalues EBANDS = -6919837.36593244
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -6918305.74325174 eV
energy without entropy = -6918305.75751751 energy(sigma->0) = -6918305.74800699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.9246914E+06 (-0.3692712E+07)
number of electron 170.0274744 magnetization
augmentation part -9.9740826 magnetization
Broyden mixing:
rms(total) = 0.85679E+03 rms(broyden)= 0.85679E+03
rms(prec ) = 0.85681E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3416
2.1105 1.8760 1.5324 0.7500 0.7500 0.7697 0.7697 0.6202 0.6202 0.4494
0.4494 0.4167 0.4167 0.2090 0.2945 0.2945 0.2719 0.1862 0.1862 0.1530
0.2030 0.2030 0.2070 0.2070 0.0761 0.0761 0.0759 0.1004 0.1004 0.1118
0.0895 0.0895 0.0603 0.0603 0.0350 0.0350 0.0126 0.0126 0.0006 0.0065
0.0201 0.0201 0.0511 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10130.30265580
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.12539908
PAW double counting = 44952903.89389145-44952502.80128597
entropy T*S EENTRO = 0.01179826
eigenvalues EBANDS = -5995129.43485316
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5993614.37659218 eV
energy without entropy = -5993614.38839043 energy(sigma->0) = -5993614.38052493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) : 0.2406762E+07 (-0.2086834E+07)
number of electron 172.4163679 magnetization
augmentation part -9.6287247 magnetization
Broyden mixing:
rms(total) = 0.82455E+03 rms(broyden)= 0.82455E+03
rms(prec ) = 0.82457E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2998
2.1584 1.4357 0.8745 0.8745 0.7394 0.7394 0.5447 0.5447 0.3737 0.3737
0.2715 0.2652 0.2652 0.2385 0.2385 0.1910 0.1910 0.1763 0.1763 0.1420
0.0926 0.0942 0.0942 0.1045 0.1045 0.1044 0.1044 0.0678 0.0685 0.0348
0.0455 0.0455 0.0477 0.0477 0.0439 0.0439 0.0242 0.0093 0.0003 0.0017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10136.05178282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 99.63128615
PAW double counting = 44494889.80389650-44494489.74764735
entropy T*S EENTRO = -0.01323190
eigenvalues EBANDS = -3588361.23205963
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3586852.47842509 eV
energy without entropy = -3586852.46519319 energy(sigma->0) = -3586852.47401445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.6112165E+07 (-0.7967095E+07)
number of electron 172.5010172 magnetization
augmentation part -10.4578880 magnetization
Broyden mixing:
rms(total) = 0.10883E+04 rms(broyden)= 0.10883E+04
rms(prec ) = 0.10883E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2944
2.1643 1.4647 0.8808 0.8808 0.7045 0.7045 0.5512 0.5512 0.3753 0.3753
0.2704 0.2643 0.2643 0.2389 0.2389 0.1959 0.1959 0.1774 0.1774 0.1314
0.1056 0.1056 0.0956 0.0821 0.1056 0.1056 0.1008 0.1008 0.0630 0.0630
0.0685 0.0472 0.0472 0.0408 0.0408 0.0281 0.0281 0.0165 0.0083 0.0000
0.0081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10118.41664789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.55189486
PAW double counting = 44611426.41727936-44611027.87342139
entropy T*S EENTRO = -0.02546595
eigenvalues EBANDS = -9700546.21305118
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9699017.42829823 eV
energy without entropy = -9699017.40283228 energy(sigma->0) = -9699017.41980958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) : 0.4950647E+07 (-0.3500231E+07)
number of electron 173.3661660 magnetization
augmentation part -9.7167470 magnetization
Broyden mixing:
rms(total) = 0.10931E+04 rms(broyden)= 0.10931E+04
rms(prec ) = 0.10931E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2872
2.1738 1.5042 0.8893 0.8893 0.6851 0.6851 0.5312 0.5312 0.3748 0.3748
0.2856 0.2665 0.2665 0.1995 0.1995 0.2278 0.2278 0.1826 0.1826 0.1413
0.0934 0.0934 0.0954 0.0797 0.1010 0.1010 0.0962 0.0962 0.0559 0.0559
0.0652 0.0523 0.0523 0.0312 0.0349 0.0349 0.0341 0.0341 0.0120 0.0160
0.0098 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10117.35387664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.79480047
PAW double counting = 44457671.53035485-44457272.93459700
entropy T*S EENTRO = 0.01383405
eigenvalues EBANDS = -4749900.19350465
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4748370.01187496 eV
energy without entropy = -4748370.02570901 energy(sigma->0) = -4748370.01648631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.3776560E+07 (-0.5863055E+07)
number of electron 172.4596423 magnetization
augmentation part -9.5373481 magnetization
Broyden mixing:
rms(total) = 0.12883E+04 rms(broyden)= 0.12883E+04
rms(prec ) = 0.12883E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2815
2.1730 1.5042 0.8847 0.8847 0.7018 0.7018 0.5243 0.5243 0.3739 0.3739
0.2831 0.2693 0.2693 0.2364 0.2364 0.1894 0.1894 0.1794 0.1794 0.1408
0.0948 0.0943 0.0943 0.1103 0.1103 0.0994 0.0994 0.0744 0.0653 0.0653
0.0644 0.0515 0.0515 0.0359 0.0363 0.0363 0.0279 0.0279 0.0159 0.0159
0.0147 0.0000 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10117.28479963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.60759151
PAW double counting = 44423268.45038299-44422869.82061409
entropy T*S EENTRO = -0.01722640
eigenvalues EBANDS = -8526462.42705602
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8524930.36060768 eV
energy without entropy = -8524930.34338128 energy(sigma->0) = -8524930.35486555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.5268548E+06 (-0.6404060E+07)
number of electron 173.9031064 magnetization
augmentation part -7.2561130 magnetization
Broyden mixing:
rms(total) = 0.11042E+04 rms(broyden)= 0.11042E+04
rms(prec ) = 0.11042E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2763
2.1724 1.5009 0.8788 0.8788 0.7269 0.7269 0.5331 0.5331 0.3917 0.3011
0.3343 0.2728 0.2728 0.2441 0.2441 0.1832 0.1832 0.1415 0.1722 0.1722
0.0983 0.0945 0.0945 0.1079 0.1079 0.0745 0.0899 0.0899 0.0673 0.0673
0.0738 0.0524 0.0524 0.0349 0.0359 0.0359 0.0293 0.0293 0.0175 0.0166
0.0166 0.0032 0.0003 0.0024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10116.94410899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.64191393
PAW double counting = 44363621.35500555-44363222.64462361
entropy T*S EENTRO = 0.00888186
eigenvalues EBANDS = -7999606.14657984
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7998075.59839714 eV
energy without entropy = -7998075.60727900 energy(sigma->0) = -7998075.60135776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.2830127E+07 (-0.9489275E+07)
number of electron 171.7877310 magnetization
augmentation part -7.7765076 magnetization
Broyden mixing:
rms(total) = 0.11672E+04 rms(broyden)= 0.11672E+04
rms(prec ) = 0.11672E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2174
1.8009 1.1878 1.1878 0.4550 0.3522 0.3522 0.3281 0.3281 0.2799 0.2402
0.2402 0.1660 0.1660 0.1553 0.1553 0.1352 0.1105 0.1105 0.0769 0.0741
0.0741 0.0770 0.0770 0.0693 0.0693 0.0625 0.0625 0.0541 0.0521 0.0521
0.0273 0.0273 0.0224 0.0155 0.0155 0.0124 0.0124 0.0101 0.0007 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10117.16456184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.90765246
PAW double counting = 44411535.78203367-44411137.06857567
entropy T*S EENTRO = 0.00836081
eigenvalues EBANDS = -10829736.06855105
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10828202.47252765 eV
energy without entropy =-10828202.48088846 energy(sigma->0) =-10828202.47531459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) : 0.8255729E+06 (-0.6059905E+07)
number of electron 172.7301643 magnetization
augmentation part -7.9480461 magnetization
Broyden mixing:
rms(total) = 0.12888E+04 rms(broyden)= 0.12888E+04
rms(prec ) = 0.12888E+04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2158
1.8077 1.1899 1.1899 0.4509 0.3449 0.3449 0.3279 0.3279 0.2721 0.2448
0.2448 0.1648 0.1648 0.1345 0.1345 0.1570 0.1570 0.1196 0.1196 0.1251
0.0675 0.0803 0.0803 0.0568 0.0568 0.0709 0.0709 0.0722 0.0722 0.0346
0.0303 0.0303 0.0158 0.0158 0.0208 0.0180 0.0180 0.0049 0.0049 0.0001
0.0020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 4117.49719019
-Hartree energ DENC = -10173.09522905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.04529598
PAW double counting = 42524222.25016357-42523824.33164538
entropy T*S EENTRO = 0.00696741
eigenvalues EBANDS = -10004102.61489459
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10002629.60822809 eV
energy without entropy =-10002629.61519550 energy(sigma->0) =-10002629.61055056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
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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 = 5 2 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------