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 12:33:59
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 0.689 0.752 0.699- 11 2.24 12 2.48
2 0.072 0.571 0.857- 32 1.10
3 0.449 0.997 0.917- 20 0.89 4 1.33 6 1.83 7 2.48
4 0.353 0.994 0.714- 20 0.60 3 1.33 6 1.37
5 0.704 0.264 0.499-
6 0.227 0.972 0.865- 20 1.12 4 1.37 3 1.83 30 1.86
7 0.265 0.061 0.146- 19 1.54 3 2.48
8 0.721 0.456 0.994- 23 1.16 26 2.05 9 2.50 15 2.53 10 2.54
9 0.662 0.525 0.318- 15 0.86 8 2.50 23 2.64
10 0.005 0.464 0.754- 13 2.45 8 2.54
11 0.666 0.666 0.605- 1 2.24
12 0.524 0.772 0.082- 1 2.48
13 0.225 0.444 0.068- 41 1.20 10 2.45
14 0.211 0.305 0.243- 16 2.35 18 2.39
15 0.620 0.541 0.194- 9 0.86 28 2.03 23 2.40 8 2.53
16 0.967 0.327 0.002- 29 1.74 14 2.35
17 0.554 0.905 0.542- 22 2.24 24 2.37
18 0.217 0.250 0.887- 29 2.20 14 2.39
19 0.089 0.089 0.180- 7 1.54 25 2.44
20 0.362 0.986 0.818- 4 0.60 3 0.89 6 1.12
21 0.193 0.809 0.991-
22 0.777 0.848 0.484- 35 1.55 17 2.24
23 0.579 0.466 0.932- 26 1.12 8 1.16 15 2.40 9 2.64
24 0.787 0.943 0.766- 17 2.37
25 0.134 0.139 0.559- 34 1.09 19 2.44
26 0.507 0.449 0.769- 23 1.12 8 2.05
27 0.832 0.636 0.912-
28 0.528 0.561 0.855- 15 2.03
29 0.940 0.270 0.833- 16 1.74 18 2.20
30 0.032 0.976 0.068- 6 1.86
31 0.687 0.068 0.562-
32 0.101 0.576 0.055- 39 1.03 2 1.10
33 0.428 0.133 0.795-
34 0.166 0.123 0.741- 25 1.09
35 0.890 0.828 0.702- 22 1.55
36 0.363 0.088 0.849-
37 0.436 0.432 0.170-
38 0.628 0.040 0.937-
39 0.065 0.549 0.187- 32 1.03
40 0.212 0.939 0.382-
41 0.159 0.415 0.213- 13 1.20
42 0.473 0.635 0.063-
43 0.706 0.538 0.876-
44 0.288 0.704 0.559-
-----------------------------------------------------------------------------
| |
| 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)
0.688988540 0.751928940 0.699132840
0.072135030 0.571317740 0.856503270
0.449201970 0.996782410 0.916878860
0.352514940 0.993665660 0.714123090
0.704125090 0.264284040 0.499179130
0.227270370 0.972436020 0.865138860
0.265369210 0.060711900 0.145627110
0.720510200 0.456171010 0.993856680
0.662272220 0.524500360 0.317703430
0.004749290 0.463534190 0.753611270
0.666361730 0.666019510 0.605174930
0.524387110 0.772415620 0.081878630
0.224920860 0.444418410 0.068408480
0.210775290 0.305005880 0.242971540
0.619868720 0.541207010 0.193752960
0.967467460 0.327434400 0.002007010
0.554234050 0.904760150 0.542180990
0.216940260 0.249561880 0.886656520
0.088541060 0.089069670 0.179735380
0.362374710 0.986428540 0.818014360
0.192703320 0.808873690 0.990768630
0.776608580 0.848496570 0.483931930
0.579107960 0.465727160 0.931778310
0.786933160 0.943157290 0.766167770
0.133784980 0.139090100 0.558970450
0.506642110 0.449052720 0.769436890
0.832043350 0.636049780 0.911582960
0.527946000 0.561192670 0.854775210
0.939874680 0.269576890 0.832785140
0.031919310 0.975606690 0.068189350
0.686544380 0.068199540 0.561565600
0.101056230 0.575831870 0.055139170
0.428313200 0.133493070 0.794965340
0.165696920 0.123064750 0.741048210
0.889518610 0.828015770 0.702156690
0.363251130 0.087729160 0.848561860
0.436469800 0.431536110 0.169622760
0.628125930 0.040370890 0.936893950
0.065062160 0.548596970 0.186732920
0.212164600 0.939451490 0.381795700
0.158617010 0.414893250 0.212865920
0.473237890 0.635041960 0.063279400
0.706228130 0.538475290 0.875994940
0.288094840 0.704397570 0.558682850
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)
0.68898854 0.75192894 0.69913284
0.07213503 0.57131774 0.85650327
0.44920197 0.99678241 0.91687886
0.35251494 0.99366566 0.71412309
0.70412509 0.26428404 0.49917913
0.22727037 0.97243602 0.86513886
0.26536921 0.06071190 0.14562711
0.72051020 0.45617101 0.99385668
0.66227222 0.52450036 0.31770343
0.00474929 0.46353419 0.75361127
0.66636173 0.66601951 0.60517493
0.52438711 0.77241562 0.08187863
0.22492086 0.44441841 0.06840848
0.21077529 0.30500588 0.24297154
0.61986872 0.54120701 0.19375296
0.96746746 0.32743440 0.00200701
0.55423405 0.90476015 0.54218099
0.21694026 0.24956188 0.88665652
0.08854106 0.08906967 0.17973538
0.36237471 0.98642854 0.81801436
0.19270332 0.80887369 0.99076863
0.77660858 0.84849657 0.48393193
0.57910796 0.46572716 0.93177831
0.78693316 0.94315729 0.76616777
0.13378498 0.13909010 0.55897045
0.50664211 0.44905272 0.76943689
0.83204335 0.63604978 0.91158296
0.52794600 0.56119267 0.85477521
0.93987468 0.26957689 0.83278514
0.03191931 0.97560669 0.06818935
0.68654438 0.06819954 0.56156560
0.10105623 0.57583187 0.05513917
0.42831320 0.13349307 0.79496534
0.16569692 0.12306475 0.74104821
0.88951861 0.82801577 0.70215669
0.36325113 0.08772916 0.84856186
0.43646980 0.43153611 0.16962276
0.62812593 0.04037089 0.93689395
0.06506216 0.54859697 0.18673292
0.21216460 0.93945149 0.38179570
0.15861701 0.41489325 0.21286592
0.47323789 0.63504196 0.06327940
0.70622813 0.53847529 0.87599494
0.28809484 0.70439757 0.55868285
position of ions in cartesian coordinates (Angst):
5.27978808 19.04350272 3.78834218
0.55277795 14.46930735 4.64107431
3.44227962 25.24471067 4.96822730
2.70135724 25.16577524 3.86956880
5.39578098 6.69331045 2.70486701
1.74159557 24.62810913 4.68786738
2.03355079 1.53760172 0.78909943
5.52134171 11.55307823 5.38534162
5.07505825 13.28360102 1.72151734
0.03639428 11.73955960 4.08354064
5.10639657 16.86774331 3.27921903
4.01843086 19.56235248 0.44367000
1.72359104 11.25542954 0.37068024
1.61519212 7.72463992 1.31657288
4.75011599 13.70671698 1.04987560
7.41379989 8.29266910 0.01087524
4.24715095 22.91413651 2.93787818
1.66243491 6.32045409 4.80446362
0.67849900 2.25579628 0.97391952
2.77691364 24.98248649 4.43251715
1.47670481 20.48569685 5.36860862
5.95122921 21.48919383 2.62224807
4.43776221 11.79509920 5.04896190
6.03034750 23.88659016 4.15157966
1.02520768 3.52262369 3.02885405
3.88244915 11.37279900 4.16929382
6.37603140 16.10872394 4.93953077
4.04570299 14.21287780 4.63171060
7.20235366 6.82735823 4.51255454
0.24460086 24.70841015 0.36949286
5.26105824 1.72723519 3.04291621
0.77440400 14.58363311 0.29877876
3.28220688 3.38087219 4.30762304
1.26975207 3.11676247 4.01546606
6.81647006 20.97049299 3.80472731
2.78362973 2.22184625 4.59804275
3.34471172 10.92916983 0.91912298
4.81339181 1.02244123 5.07668166
0.49857784 13.89387658 1.01183660
1.62583855 23.79273633 2.06880963
1.21549801 10.50766943 1.15344166
3.62646927 16.08319969 0.34288766
5.41189678 13.63753289 4.74669246
2.20769957 17.83971374 3.02729565
--------------------------------------------------------------------------------------------------------
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 107434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4318. 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 1113 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 1x 5
Maximum number of reciprocal cells 2x 6x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) : 0.1443026E+04 (-0.5844703E+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 = -2010.92475291
-Hartree energ DENC = -3812.87015909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.11262827
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.00557954
eigenvalues EBANDS = -223.62336820
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1443.02564639 eV
energy without entropy = 1443.02006685 energy(sigma->0) = 1443.02378654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1024412E+04 (-0.9786577E+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 = -2010.92475291
-Hartree energ DENC = -3812.87015909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.11262827
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03400182
eigenvalues EBANDS = -1247.99601686
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.61341637 eV
energy without entropy = 418.64741819 energy(sigma->0) = 418.62475031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1360
total energy-change (2. order) :-0.2111896E+03 (-0.2044119E+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 = -2010.92475291
-Hartree energ DENC = -3812.87015909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.11262827
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03718039
eigenvalues EBANDS = -1459.18243686
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.42381781 eV
energy without entropy = 207.46099819 energy(sigma->0) = 207.43621127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1245941E+02 (-0.1210263E+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 = -2010.92475291
-Hartree energ DENC = -3812.87015909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.11262827
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04918840
eigenvalues EBANDS = -1471.62983603
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.96441063 eV
energy without entropy = 195.01359903 energy(sigma->0) = 194.98080676
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.5148439E+00 (-0.5118408E+00)
number of electron 168.0000001 magnetization
augmentation part 0.4047280 magnetization
Broyden mixing:
rms(total) = 0.17192E+03 rms(broyden)= 0.17192E+03
rms(prec ) = 0.17196E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3812.87015909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.11262827
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04630626
eigenvalues EBANDS = -1472.14756203
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 194.44956676 eV
energy without entropy = 194.49587302 energy(sigma->0) = 194.46500218
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1588
total energy-change (2. order) :-0.5905609E+02 (-0.1949657E+03)
number of electron 168.0000004 magnetization
augmentation part -2.1825225 magnetization
Broyden mixing:
rms(total) = 0.44659E+02 rms(broyden)= 0.44658E+02
rms(prec ) = 0.45831E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8009
0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4381.79976794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.33279283
PAW double counting = 2782100.80556063 -2781692.05533363
entropy T*S EENTRO = 0.02322433
eigenvalues EBANDS = -974.62216779
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 135.39347930 eV
energy without entropy = 135.37025497 energy(sigma->0) = 135.38573786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) :-0.1080171E+04 (-0.1778237E+04)
number of electron 167.9999991 magnetization
augmentation part -3.1431067 magnetization
Broyden mixing:
rms(total) = 0.81851E+02 rms(broyden)= 0.81850E+02
rms(prec ) = 0.85175E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
1.0139 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4091.17873897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.35401423
PAW double counting = 1779864.11920741 -1779453.78138329
entropy T*S EENTRO = -0.02151423
eigenvalues EBANDS = -2336.97870612
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -944.77795012 eV
energy without entropy = -944.75643589 energy(sigma->0) = -944.77077871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1404
total energy-change (2. order) : 0.1379961E+04 (-0.8978857E+03)
number of electron 168.0000004 magnetization
augmentation part 0.7396569 magnetization
Broyden mixing:
rms(total) = 0.32498E+02 rms(broyden)= 0.32498E+02
rms(prec ) = 0.32609E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4359
1.0147 0.2887 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3820.84272101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 43.69421603
PAW double counting = 2316463.26568314 -2316050.18634726
entropy T*S EENTRO = -0.00733458
eigenvalues EBANDS = -1217.44997065
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 435.18269652 eV
energy without entropy = 435.19003110 energy(sigma->0) = 435.18514138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1204
total energy-change (2. order) :-0.1751439E+03 (-0.1773127E+03)
number of electron 168.0000009 magnetization
augmentation part 2.2272114 magnetization
Broyden mixing:
rms(total) = 0.20140E+02 rms(broyden)= 0.20140E+02
rms(prec ) = 0.20281E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4167
1.0455 0.3412 0.1400 0.1400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3829.33396583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.09967762
PAW double counting = 2348538.60226928 -2348125.65722618
entropy T*S EENTRO = -0.02198228
eigenvalues EBANDS = -1384.35915579
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.03878768 eV
energy without entropy = 260.06076995 energy(sigma->0) = 260.04611510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.3383539E-01 (-0.1106104E+02)
number of electron 168.0000010 magnetization
augmentation part 2.3213283 magnetization
Broyden mixing:
rms(total) = 0.19433E+02 rms(broyden)= 0.19433E+02
rms(prec ) = 0.19636E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4006
1.0307 0.3416 0.2043 0.2043 0.2221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3878.95507051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 46.70403841
PAW double counting = 2323456.56753923 -2323044.45824883
entropy T*S EENTRO = -0.04769557
eigenvalues EBANDS = -1336.51478130
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 260.00495228 eV
energy without entropy = 260.05264786 energy(sigma->0) = 260.02085081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.4364497E+01 (-0.2151351E+01)
number of electron 168.0000008 magnetization
augmentation part 2.0972829 magnetization
Broyden mixing:
rms(total) = 0.19690E+02 rms(broyden)= 0.19690E+02
rms(prec ) = 0.19846E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5070
0.9563 0.5644 0.5644 0.3489 0.3041 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3894.23894650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.65175023
PAW double counting = 2350805.94431307 -2350394.02873107
entropy T*S EENTRO = 0.06309333
eigenvalues EBANDS = -1317.73120036
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 264.36944956 eV
energy without entropy = 264.30635622 energy(sigma->0) = 264.34841844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.4176506E+02 (-0.2011880E+02)
number of electron 167.9999993 magnetization
augmentation part 1.2131566 magnetization
Broyden mixing:
rms(total) = 0.24331E+02 rms(broyden)= 0.24331E+02
rms(prec ) = 0.24982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4436
0.9575 0.4677 0.4677 0.3598 0.3117 0.3117 0.2291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3922.64137328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 49.48522925
PAW double counting = 2218121.89982030 -2217710.70673737
entropy T*S EENTRO = -0.05603055
eigenvalues EBANDS = -1332.08569146
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 222.60438774 eV
energy without entropy = 222.66041829 energy(sigma->0) = 222.62306459
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2024963E+02 (-0.4543662E+01)
number of electron 167.9999996 magnetization
augmentation part 1.3304803 magnetization
Broyden mixing:
rms(total) = 0.29452E+02 rms(broyden)= 0.29452E+02
rms(prec ) = 0.29773E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
0.8761 0.9042 0.5140 0.5140 0.3814 0.3390 0.3390 0.1293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3928.02077607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.14268007
PAW double counting = 2185327.49215485 -2184916.53053285
entropy T*S EENTRO = 0.00164527
eigenvalues EBANDS = -1306.94032764
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 242.85401450 eV
energy without entropy = 242.85236922 energy(sigma->0) = 242.85346607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1812414E+02 (-0.9928567E+01)
number of electron 168.0000003 magnetization
augmentation part 2.0130021 magnetization
Broyden mixing:
rms(total) = 0.30246E+02 rms(broyden)= 0.30246E+02
rms(prec ) = 0.30570E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.1346 1.1346 0.9005 0.4207 0.4207 0.4330 0.3582 0.3582 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -3830.27235802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 44.51670766
PAW double counting = 2224483.49749348 -2224070.89575035
entropy T*S EENTRO = -0.04219041
eigenvalues EBANDS = -1418.78319810
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 224.72987512 eV
energy without entropy = 224.77206553 energy(sigma->0) = 224.74393859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.5250371E+02 (-0.2669282E+02)
number of electron 167.9999992 magnetization
augmentation part -1.0956035 magnetization
Broyden mixing:
rms(total) = 0.44044E+02 rms(broyden)= 0.44043E+02
rms(prec ) = 0.44836E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5310
1.0369 1.0369 0.9096 0.4049 0.4049 0.4508 0.3557 0.3557 0.1777 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4133.95727916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 62.38510629
PAW double counting = 1931621.75850996 -1931213.95873759
entropy T*S EENTRO = -0.05747728
eigenvalues EBANDS = -1180.65313050
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 172.22616258 eV
energy without entropy = 172.28363986 energy(sigma->0) = 172.24532167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3449949E+01 (-0.4105267E+01)
number of electron 167.9999994 magnetization
augmentation part -1.2590172 magnetization
Broyden mixing:
rms(total) = 0.48220E+02 rms(broyden)= 0.48220E+02
rms(prec ) = 0.48894E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5915
1.3161 1.3161 0.8880 0.4712 0.4712 0.4685 0.3583 0.3583 0.3366 0.3366
0.1853
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4076.49281597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 58.29059583
PAW double counting = 2023001.82574818 -2022592.85620620
entropy T*S EENTRO = 0.02177562
eigenvalues EBANDS = -1231.82215683
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 175.67611149 eV
energy without entropy = 175.65433587 energy(sigma->0) = 175.66885295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.6052081E+02 (-0.1461186E+02)
number of electron 167.9999975 magnetization
augmentation part -2.5514045 magnetization
Broyden mixing:
rms(total) = 0.63017E+02 rms(broyden)= 0.63017E+02
rms(prec ) = 0.63494E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6963
1.6836 1.6836 0.9618 0.7648 0.7648 0.3985 0.3985 0.3701 0.3701 0.3858
0.3858 0.1876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4385.16855333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.33113723
PAW double counting = 1561048.18036789 -1560643.95433655
entropy T*S EENTRO = -0.00818263
eigenvalues EBANDS = -998.93430069
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 115.15530276 eV
energy without entropy = 115.16348539 energy(sigma->0) = 115.15803030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1332
total energy-change (2. order) :-0.5506836E+03 (-0.1041869E+03)
number of electron 168.0000005 magnetization
augmentation part -7.1684858 magnetization
Broyden mixing:
rms(total) = 0.11076E+03 rms(broyden)= 0.11076E+03
rms(prec ) = 0.11141E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
1.4187 1.4187 1.0987 0.7678 0.7678 0.4023 0.4023 0.4715 0.4715 0.3920
0.3405 0.3405 0.1873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -5138.31389463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 137.82050126
PAW double counting = 1110797.83318380 -1110407.73586756
entropy T*S EENTRO = -0.02504581
eigenvalues EBANDS = -841.81634356
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.52829564 eV
energy without entropy = -435.50324983 energy(sigma->0) = -435.51994704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) : 0.2747083E+03 (-0.2564015E+02)
number of electron 167.9999957 magnetization
augmentation part -6.4323910 magnetization
Broyden mixing:
rms(total) = 0.11548E+03 rms(broyden)= 0.11548E+03
rms(prec ) = 0.11587E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6141
1.2774 1.2774 1.1762 0.6565 0.6565 0.5736 0.5736 0.4026 0.4026 0.4239
0.3476 0.3476 0.1872 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4914.42593659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.25651342
PAW double counting = 1289710.68395492 -1289320.03970926
entropy T*S EENTRO = 0.04418544
eigenvalues EBANDS = -779.04812899
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -160.81995020 eV
energy without entropy = -160.86413564 energy(sigma->0) = -160.83467868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1093473E+03 (-0.1102739E+02)
number of electron 168.0000014 magnetization
augmentation part -6.3131105 magnetization
Broyden mixing:
rms(total) = 0.95347E+02 rms(broyden)= 0.95347E+02
rms(prec ) = 0.95747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5840
1.2405 1.2405 1.2028 0.6153 0.6153 0.6779 0.6779 0.3996 0.3996 0.4272
0.3475 0.3475 0.2728 0.1872 0.1080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4836.15326089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.53914796
PAW double counting = 1566339.21609711 -1565946.89509528
entropy T*S EENTRO = -0.00396395
eigenvalues EBANDS = -739.88470298
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.47260717 eV
energy without entropy = -51.46864322 energy(sigma->0) = -51.47128586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.3791626E+01 (-0.3886355E+01)
number of electron 168.0000013 magnetization
augmentation part -5.9822712 magnetization
Broyden mixing:
rms(total) = 0.86571E+02 rms(broyden)= 0.86571E+02
rms(prec ) = 0.87023E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
1.2019 1.2019 1.0825 1.0825 0.9938 0.5925 0.5925 0.3928 0.3928 0.4586
0.3461 0.3461 0.3146 0.1873 0.2722 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4844.70550404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.52312352
PAW double counting = 1593256.82996196 -1592865.14554071
entropy T*S EENTRO = -0.01616009
eigenvalues EBANDS = -728.87603234
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.68098084 eV
energy without entropy = -47.66482075 energy(sigma->0) = -47.67559414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.3123780E+02 (-0.3096148E+01)
number of electron 167.9999970 magnetization
augmentation part -5.5920222 magnetization
Broyden mixing:
rms(total) = 0.80710E+02 rms(broyden)= 0.80710E+02
rms(prec ) = 0.81079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5999
1.2157 1.2157 1.2670 1.2670 0.8754 0.6002 0.6002 0.3932 0.3932 0.4778
0.3478 0.3478 0.3104 0.2809 0.2809 0.1874 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4816.71150168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.61179246
PAW double counting = 1634627.41634448 -1634236.15058423
entropy T*S EENTRO = -0.04979373
eigenvalues EBANDS = -725.26860842
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16.44318026 eV
energy without entropy = -16.39338652 energy(sigma->0) = -16.42658235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1352
total energy-change (2. order) :-0.9958803E+01 (-0.1598984E+01)
number of electron 168.0000002 magnetization
augmentation part -4.7589566 magnetization
Broyden mixing:
rms(total) = 0.74441E+02 rms(broyden)= 0.74441E+02
rms(prec ) = 0.74953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6392
1.6437 1.6437 1.2407 1.2407 0.6118 0.6118 0.7872 0.3989 0.3989 0.4774
0.4774 0.3515 0.3515 0.3600 0.2677 0.2677 0.1886 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4835.07039031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.96478818
PAW double counting = 1646866.31349990 -1646476.21263133
entropy T*S EENTRO = -0.04018593
eigenvalues EBANDS = -718.06623459
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -26.40198322 eV
energy without entropy = -26.36179729 energy(sigma->0) = -26.38858791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1312943E+02 (-0.9177414E+01)
number of electron 168.0000008 magnetization
augmentation part -6.6006681 magnetization
Broyden mixing:
rms(total) = 0.73470E+02 rms(broyden)= 0.73470E+02
rms(prec ) = 0.73908E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
1.8020 1.8020 1.2781 1.2781 0.6147 0.6147 0.6924 0.5153 0.5153 0.3993
0.3993 0.3506 0.3506 0.3679 0.3164 0.1873 0.2338 0.2338 0.1339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4880.20265965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.42238089
PAW double counting = 1511027.40412417 -1510638.11425317
entropy T*S EENTRO = -0.03297960
eigenvalues EBANDS = -686.71720042
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39.53141692 eV
energy without entropy = -39.49843733 energy(sigma->0) = -39.52042373
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.6533485E+02 (-0.6482354E+01)
number of electron 168.0000012 magnetization
augmentation part -5.5713069 magnetization
Broyden mixing:
rms(total) = 0.65756E+02 rms(broyden)= 0.65755E+02
rms(prec ) = 0.66245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
1.9245 1.9245 1.3053 1.3053 0.6185 0.6185 0.6193 0.5738 0.5738 0.3989
0.3989 0.4361 0.3520 0.3520 0.3475 0.2453 0.2453 0.1873 0.2090 0.1536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4833.42213443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.71112279
PAW double counting = 1493263.67429633 -1492873.72485420
entropy T*S EENTRO = -0.08538406
eigenvalues EBANDS = -665.05878454
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 25.80343275 eV
energy without entropy = 25.88881681 energy(sigma->0) = 25.83189410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3835452E+02 (-0.1921015E+01)
number of electron 168.0000021 magnetization
augmentation part -4.9472239 magnetization
Broyden mixing:
rms(total) = 0.55473E+02 rms(broyden)= 0.55473E+02
rms(prec ) = 0.56058E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.9240 1.9240 1.3050 1.3050 0.6182 0.6182 0.6169 0.5742 0.5742 0.3989
0.3989 0.4393 0.3522 0.3522 0.3475 0.2461 0.2461 0.1873 0.2117 0.1526
0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4794.15614177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.56054188
PAW double counting = 1445962.85265022 -1445572.27497949
entropy T*S EENTRO = 0.04172011
eigenvalues EBANDS = -663.57501353
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.15794826 eV
energy without entropy = 64.11622815 energy(sigma->0) = 64.14404155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4099177E+00 (-0.2977685E+00)
number of electron 168.0000021 magnetization
augmentation part -4.8963673 magnetization
Broyden mixing:
rms(total) = 0.52596E+02 rms(broyden)= 0.52596E+02
rms(prec ) = 0.53212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5863
1.9223 1.9223 1.3077 1.3077 0.6184 0.6184 0.5859 0.5859 0.6104 0.3987
0.3987 0.4367 0.3526 0.3526 0.3512 0.2476 0.2476 0.1873 0.2179 0.1522
0.0460 0.0295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4794.10989934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.55366149
PAW double counting = 1446395.89306391 -1446005.31909711
entropy T*S EENTRO = 0.04125569
eigenvalues EBANDS = -664.02012497
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.74803053 eV
energy without entropy = 63.70677484 energy(sigma->0) = 63.73427863
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) : 0.9091384E+01 (-0.4271994E-01)
number of electron 168.0000020 magnetization
augmentation part -4.8308911 magnetization
Broyden mixing:
rms(total) = 0.51464E+02 rms(broyden)= 0.51464E+02
rms(prec ) = 0.52070E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5745
1.9111 1.9111 1.3064 1.3064 0.6193 0.6193 0.6580 0.5831 0.5831 0.3987
0.3987 0.3541 0.3541 0.3887 0.3887 0.2522 0.2522 0.2372 0.1873 0.1252
0.1252 0.1515 0.1010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4782.52343094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.55822514
PAW double counting = 1439736.42718953 -1439345.57001159
entropy T*S EENTRO = 0.04900620
eigenvalues EBANDS = -665.81073435
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 72.83941484 eV
energy without entropy = 72.79040864 energy(sigma->0) = 72.82307944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.1389457E+01 (-0.3765285E-01)
number of electron 168.0000016 magnetization
augmentation part -4.7639013 magnetization
Broyden mixing:
rms(total) = 0.50430E+02 rms(broyden)= 0.50430E+02
rms(prec ) = 0.51031E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
1.8965 1.8965 1.3094 1.3094 0.6216 0.6216 0.6367 0.6012 0.6012 0.3983
0.3983 0.4128 0.3547 0.3547 0.3580 0.2580 0.2580 0.2285 0.2285 0.1873
0.1852 0.1852 0.1390 0.1363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4786.94013782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.06251558
PAW double counting = 1457347.59058345 -1456956.93010940
entropy T*S EENTRO = 0.03292630
eigenvalues EBANDS = -663.07499149
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 71.44995747 eV
energy without entropy = 71.41703117 energy(sigma->0) = 71.43898204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1544551E+01 (-0.2623642E-01)
number of electron 168.0000017 magnetization
augmentation part -4.8047137 magnetization
Broyden mixing:
rms(total) = 0.49670E+02 rms(broyden)= 0.49670E+02
rms(prec ) = 0.50292E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5674
1.8921 1.8921 1.3152 1.3152 0.6268 0.6268 0.6242 0.6242 0.5817 0.3965
0.3965 0.2593 0.2408 0.4517 0.3403 0.3403 0.3497 0.3497 0.3477 0.2551
0.2551 0.1873 0.2490 0.1488 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4790.50248350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.26343944
PAW double counting = 1479959.73502336 -1479569.19818017
entropy T*S EENTRO = 0.04031321
eigenvalues EBANDS = -661.14187695
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.90540623 eV
energy without entropy = 69.86509302 energy(sigma->0) = 69.89196849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) : 0.9341969E+01 (-0.1021218E+00)
number of electron 168.0000022 magnetization
augmentation part -4.7084411 magnetization
Broyden mixing:
rms(total) = 0.46277E+02 rms(broyden)= 0.46277E+02
rms(prec ) = 0.46914E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5846
1.8411 1.8411 1.3257 1.3257 0.5676 0.6457 0.6457 0.6648 0.6648 0.5530
0.5530 0.5703 0.3991 0.3991 0.4129 0.4129 0.3520 0.3520 0.1954 0.2602
0.2602 0.1873 0.2509 0.2509 0.1480 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4778.65531062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.21591967
PAW double counting = 1545581.56551373 -1545190.92355295
entropy T*S EENTRO = 0.03881778
eigenvalues EBANDS = -662.70318365
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.24737481 eV
energy without entropy = 79.20855703 energy(sigma->0) = 79.23443555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) :-0.1115521E+00 (-0.6288407E+00)
number of electron 168.0000006 magnetization
augmentation part -4.2769913 magnetization
Broyden mixing:
rms(total) = 0.37165E+02 rms(broyden)= 0.37165E+02
rms(prec ) = 0.37996E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5739
1.8555 1.8555 1.3291 1.3291 0.6135 0.7000 0.7000 0.6433 0.6433 0.5583
0.5583 0.5808 0.3991 0.3991 0.3534 0.3534 0.3984 0.3984 0.2606 0.2606
0.2623 0.2623 0.1873 0.1948 0.1476 0.1191 0.1316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4773.83433542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.13232487
PAW double counting = 1820188.71745119 -1819798.14028903
entropy T*S EENTRO = -0.02680002
eigenvalues EBANDS = -666.42169976
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 79.13582268 eV
energy without entropy = 79.16262270 energy(sigma->0) = 79.14475602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.5843764E+01 (-0.1064501E+00)
number of electron 168.0000002 magnetization
augmentation part -4.2400912 magnetization
Broyden mixing:
rms(total) = 0.39136E+02 rms(broyden)= 0.39136E+02
rms(prec ) = 0.39953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5797
1.8465 1.8465 1.3308 1.3308 0.5960 0.5960 0.6318 0.6318 0.7117 0.7117
0.6242 0.5622 0.5622 0.3989 0.3989 0.4291 0.3548 0.3548 0.3550 0.2609
0.2609 0.2977 0.2977 0.1941 0.1873 0.1907 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4779.30770277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.64731381
PAW double counting = 1744221.48120882 -1743830.91068889
entropy T*S EENTRO = -0.03572304
eigenvalues EBANDS = -667.29151974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.29205906 eV
energy without entropy = 73.32778210 energy(sigma->0) = 73.30396674
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.5122705E+01 (-0.3562906E+00)
number of electron 168.0000015 magnetization
augmentation part -4.6199764 magnetization
Broyden mixing:
rms(total) = 0.46724E+02 rms(broyden)= 0.46724E+02
rms(prec ) = 0.47424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5848
1.8185 1.8185 1.3408 1.3408 0.7627 0.7627 0.7887 0.7887 0.6273 0.6273
0.5752 0.5752 0.5954 0.3988 0.3988 0.4731 0.1943 0.3596 0.3596 0.3242
0.3242 0.2617 0.2617 0.3015 0.2362 0.1873 0.1864 0.1480 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4777.43365555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.81675671
PAW double counting = 1537606.89283579 -1537216.07424383
entropy T*S EENTRO = 0.02379675
eigenvalues EBANDS = -674.76530660
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 68.16935413 eV
energy without entropy = 68.14555737 energy(sigma->0) = 68.16142187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.4571823E+01 (-0.1089339E+00)
number of electron 168.0000015 magnetization
augmentation part -4.6424557 magnetization
Broyden mixing:
rms(total) = 0.50285E+02 rms(broyden)= 0.50285E+02
rms(prec ) = 0.50953E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5798
1.8081 1.8081 1.3478 1.3478 0.8464 0.8464 0.8315 0.8315 0.6255 0.6255
0.5745 0.5745 0.6074 0.3988 0.3988 0.1943 0.4609 0.3586 0.3586 0.3126
0.3081 0.3081 0.2627 0.2627 0.2230 0.2230 0.1873 0.1920 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4776.72356184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.97518231
PAW double counting = 1478218.85527623 -1477828.00052994
entropy T*S EENTRO = -0.01119021
eigenvalues EBANDS = -680.20681622
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.59753118 eV
energy without entropy = 63.60872139 energy(sigma->0) = 63.60126125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.1344063E+01 (-0.1291017E-01)
number of electron 168.0000016 magnetization
augmentation part -4.6534725 magnetization
Broyden mixing:
rms(total) = 0.51369E+02 rms(broyden)= 0.51369E+02
rms(prec ) = 0.52027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6031
1.8218 1.8218 1.3631 1.3631 1.0025 1.0025 0.8789 0.8789 0.6209 0.6209
0.5782 0.5782 0.4656 0.4656 0.3986 0.3986 0.5312 0.5312 0.1943 0.3555
0.3555 0.3720 0.3720 0.2612 0.2612 0.2800 0.2800 0.1873 0.1885 0.1481
0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4776.41597734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.06560315
PAW double counting = 1456132.81573030 -1455741.95208125
entropy T*S EENTRO = -0.01060385
eigenvalues EBANDS = -681.95837401
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.25346786 eV
energy without entropy = 62.26407171 energy(sigma->0) = 62.25700248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.8195134E+01 (-0.2878669E+00)
number of electron 168.0000022 magnetization
augmentation part -4.9760778 magnetization
Broyden mixing:
rms(total) = 0.57540E+02 rms(broyden)= 0.57540E+02
rms(prec ) = 0.58151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
1.8068 1.8068 1.3821 1.3821 1.0999 1.0999 1.0018 1.0018 0.6184 0.6184
0.6063 0.6063 0.5633 0.5633 0.3987 0.3987 0.5040 0.5040 0.1943 0.3819
0.3819 0.3469 0.3469 0.3606 0.2612 0.2612 0.2812 0.2812 0.1873 0.1888
0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4788.03951733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.00305336
PAW double counting = 1271928.84242821 -1271537.91722787
entropy T*S EENTRO = -0.01157406
eigenvalues EBANDS = -679.52799933
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 54.05833382 eV
energy without entropy = 54.06990788 energy(sigma->0) = 54.06219184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.5738072E+01 (-0.6837784E-01)
number of electron 168.0000024 magnetization
augmentation part -4.9851833 magnetization
Broyden mixing:
rms(total) = 0.58795E+02 rms(broyden)= 0.58795E+02
rms(prec ) = 0.59376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6487
1.3822 1.4038 1.4038 1.6093 1.6093 1.4079 1.4079 1.1335 0.7653 0.7653
0.6211 0.6211 0.6294 0.5856 0.5856 0.3987 0.3987 0.1943 0.5252 0.3837
0.3837 0.3789 0.3789 0.3542 0.3542 0.2611 0.2611 0.2799 0.2799 0.1873
0.1885 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4779.70588422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.47086889
PAW double counting = 1228611.22806715 -1228220.08702370
entropy T*S EENTRO = -0.00959109
eigenvalues EBANDS = -681.80920224
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.79640564 eV
energy without entropy = 59.80599673 energy(sigma->0) = 59.79960267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.6202393E+01 (-0.1114830E+01)
number of electron 168.0000029 magnetization
augmentation part -5.1163675 magnetization
Broyden mixing:
rms(total) = 0.66690E+02 rms(broyden)= 0.66690E+02
rms(prec ) = 0.67182E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
1.5847 1.6206 1.6206 1.4078 1.4078 1.5390 1.5390 1.0772 0.7775 0.7775
0.6215 0.6215 0.5856 0.5856 0.6027 0.6027 0.3987 0.3987 0.1943 0.4085
0.4085 0.4074 0.4074 0.3521 0.3521 0.3632 0.2612 0.2612 0.2790 0.2790
0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4773.72404019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.25585061
PAW double counting = 947811.10145634 -947419.38830277
entropy T*S EENTRO = 0.00057754
eigenvalues EBANDS = -681.95591339
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.99879899 eV
energy without entropy = 65.99822145 energy(sigma->0) = 65.99860648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.2549323E+01 (-0.3366337E+00)
number of electron 168.0000032 magnetization
augmentation part -5.5316160 magnetization
Broyden mixing:
rms(total) = 0.72070E+02 rms(broyden)= 0.72070E+02
rms(prec ) = 0.72503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6389
1.5616 1.5899 1.5899 1.4077 1.4077 1.5382 1.5382 1.0814 0.7725 0.7725
0.6215 0.6215 0.6045 0.6045 0.5858 0.5858 0.3987 0.3987 0.1943 0.4077
0.4077 0.4044 0.4044 0.3522 0.3522 0.3686 0.2612 0.2612 0.2790 0.2790
0.0653 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4779.67995517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.72269904
PAW double counting = 858020.45145252 -857628.46147764
entropy T*S EENTRO = -0.03260571
eigenvalues EBANDS = -679.25980750
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.44947640 eV
energy without entropy = 63.48208211 energy(sigma->0) = 63.46034497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.1003241E+01 (-0.2625758E-01)
number of electron 168.0000032 magnetization
augmentation part -5.5101993 magnetization
Broyden mixing:
rms(total) = 0.71417E+02 rms(broyden)= 0.71417E+02
rms(prec ) = 0.71857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6498
1.6446 1.4118 1.4118 1.5748 1.5748 1.6099 1.6099 1.0664 0.7711 0.7711
0.6219 0.6219 0.6957 0.4662 0.4662 0.5583 0.5583 0.3987 0.3987 0.5622
0.1943 0.4011 0.4011 0.3970 0.3970 0.3526 0.3526 0.3767 0.2612 0.2612
0.2792 0.2792 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4779.01542499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.59377623
PAW double counting = 896334.06541683 -895942.22827413
entropy T*S EENTRO = -0.03379096
eigenvalues EBANDS = -680.64463805
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 62.44623579 eV
energy without entropy = 62.48002676 energy(sigma->0) = 62.45749945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.8283451E+01 (-0.3581213E+00)
number of electron 168.0000031 magnetization
augmentation part -5.2116478 magnetization
Broyden mixing:
rms(total) = 0.73049E+02 rms(broyden)= 0.73049E+02
rms(prec ) = 0.73498E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.7562 1.7443 1.7443 1.4093 1.4093 1.5839 1.5839 1.0557 0.8974 0.8974
0.8311 0.6212 0.6212 0.6750 0.6750 0.5665 0.5665 0.3987 0.3987 0.1943
0.4934 0.4156 0.4156 0.3511 0.3511 0.3896 0.3896 0.3689 0.3689 0.2612
0.2612 0.2797 0.2797 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4763.81712903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.82345681
PAW double counting = 845273.67649521 -844881.30056844
entropy T*S EENTRO = 0.00017005
eigenvalues EBANDS = -687.36190834
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.72968712 eV
energy without entropy = 70.72951707 energy(sigma->0) = 70.72963043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1350425E+02 (-0.1506859E+00)
number of electron 168.0000030 magnetization
augmentation part -5.2889731 magnetization
Broyden mixing:
rms(total) = 0.75249E+02 rms(broyden)= 0.75249E+02
rms(prec ) = 0.75663E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7024
2.2420 2.2420 1.8430 1.3987 1.3987 1.0515 1.3251 1.3251 1.0378 1.0378
1.1112 0.6212 0.6212 0.7585 0.7585 0.5747 0.5747 0.3987 0.3987 0.1943
0.4249 0.4249 0.4892 0.4243 0.4156 0.4156 0.3773 0.3773 0.3515 0.3515
0.2612 0.2612 0.2795 0.2795 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4758.48070672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.62917408
PAW double counting = 781853.99083271 -781460.86470450
entropy T*S EENTRO = -0.01237882
eigenvalues EBANDS = -679.73744708
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 84.23394051 eV
energy without entropy = 84.24631934 energy(sigma->0) = 84.23806679
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.9660236E+01 (-0.1628838E+00)
number of electron 168.0000029 magnetization
augmentation part -5.4458374 magnetization
Broyden mixing:
rms(total) = 0.77361E+02 rms(broyden)= 0.77361E+02
rms(prec ) = 0.77749E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
2.3530 2.3530 1.8607 1.3970 1.3970 1.0509 1.5843 1.1105 1.1105 1.1204
1.1204 0.6213 0.6213 0.7486 0.7486 0.1943 0.5639 0.5639 0.3987 0.3987
0.4308 0.4308 0.4741 0.4103 0.4103 0.4163 0.4163 0.3518 0.3518 0.3764
0.3764 0.2612 0.2612 0.2796 0.2796 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4754.95486498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.30179340
PAW double counting = 752467.99410102 -752074.20960999
entropy T*S EENTRO = -0.01862096
eigenvalues EBANDS = -673.92779289
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.89417645 eV
energy without entropy = 93.91279741 energy(sigma->0) = 93.90038344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.2265693E+00 (-0.1799496E-01)
number of electron 168.0000029 magnetization
augmentation part -5.4611918 magnetization
Broyden mixing:
rms(total) = 0.77562E+02 rms(broyden)= 0.77562E+02
rms(prec ) = 0.77950E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6898
2.3610 2.3610 1.8562 1.3977 1.3977 1.4714 1.4714 1.0511 1.0735 1.0735
0.9393 0.7532 0.7532 0.6213 0.6213 0.5635 0.5635 0.3987 0.3987 0.1943
0.4371 0.4371 0.4133 0.4133 0.4528 0.4179 0.4179 0.3517 0.3517 0.3846
0.3846 0.2612 0.2612 0.2796 0.2796 0.0812 0.1873 0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4754.82565657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.28611374
PAW double counting = 753403.86284440 -753010.09259293
entropy T*S EENTRO = -0.01929974
eigenvalues EBANDS = -674.25297261
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.66760715 eV
energy without entropy = 93.68690689 energy(sigma->0) = 93.67404040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.7754176E+01 (-0.3715880E-01)
number of electron 168.0000030 magnetization
augmentation part -5.3862824 magnetization
Broyden mixing:
rms(total) = 0.76474E+02 rms(broyden)= 0.76474E+02
rms(prec ) = 0.76858E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6992
2.4475 2.4475 1.8823 1.3945 1.3945 1.0502 1.4213 1.4213 1.0720 1.0720
1.1033 0.6213 0.6213 0.7203 0.7203 0.4902 0.4902 0.5718 0.5718 0.3987
0.3987 0.1943 0.4435 0.4435 0.4452 0.4452 0.3828 0.3828 0.3516 0.3516
0.4067 0.4067 0.3785 0.2612 0.2612 0.2796 0.2796 0.1873 0.1886 0.1481
0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4745.07622073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.35473420
PAW double counting = 760175.73550848 -759781.72031395
entropy T*S EENTRO = -0.01587603
eigenvalues EBANDS = -675.56521975
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.42178307 eV
energy without entropy = 101.43765910 energy(sigma->0) = 101.42707508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.3817193E-03 (-0.6012893E-02)
number of electron 168.0000031 magnetization
augmentation part -5.3759835 magnetization
Broyden mixing:
rms(total) = 0.76018E+02 rms(broyden)= 0.76018E+02
rms(prec ) = 0.76404E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6857
2.4369 2.4369 1.8809 1.3945 1.3945 1.4702 1.4702 1.0502 1.0442 1.0442
1.1178 0.6213 0.6213 0.7113 0.7113 0.5286 0.5286 0.5692 0.5692 0.3987
0.3987 0.1943 0.4441 0.4441 0.4470 0.4470 0.4061 0.4061 0.3811 0.3811
0.3514 0.3514 0.3734 0.2612 0.2612 0.2796 0.2796 0.0488 0.1873 0.1886
0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4744.98265734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.35085859
PAW double counting = 760188.43636715 -759794.42077118
entropy T*S EENTRO = -0.01521292
eigenvalues EBANDS = -675.65635380
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.42140135 eV
energy without entropy = 101.43661427 energy(sigma->0) = 101.42647232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1529582E+00 (-0.4786715E-02)
number of electron 168.0000031 magnetization
augmentation part -5.3995662 magnetization
Broyden mixing:
rms(total) = 0.75724E+02 rms(broyden)= 0.75724E+02
rms(prec ) = 0.76108E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.4334 2.4334 1.8810 1.3944 1.3944 1.0502 1.4536 1.4536 1.0510 1.0510
1.1313 0.6213 0.6213 0.7123 0.7123 0.5201 0.5201 0.5698 0.5698 0.3987
0.3987 0.1943 0.4449 0.4449 0.4470 0.4470 0.4088 0.4088 0.3808 0.3808
0.3514 0.3514 0.3670 0.2612 0.2612 0.2796 0.2796 0.0857 0.0857 0.1873
0.1886 0.1481 0.1203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4744.62545198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.30681476
PAW double counting = 761638.86059019 -761244.87341250
entropy T*S EENTRO = -0.02150100
eigenvalues EBANDS = -675.78185080
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.57435952 eV
energy without entropy = 101.59586052 energy(sigma->0) = 101.58152652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1492599E+01 (-0.7362767E-01)
number of electron 168.0000033 magnetization
augmentation part -5.2454136 magnetization
Broyden mixing:
rms(total) = 0.74299E+02 rms(broyden)= 0.74299E+02
rms(prec ) = 0.74690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6701
2.4432 2.4432 1.8836 1.3942 1.3942 1.0501 1.4408 1.4408 1.0544 1.0544
1.1465 0.6213 0.6213 0.7068 0.7068 0.5375 0.5375 0.5679 0.5679 0.1943
0.2656 0.2656 0.3987 0.3987 0.4445 0.4445 0.4472 0.4472 0.3840 0.3840
0.3515 0.3515 0.4021 0.4021 0.3859 0.2612 0.2612 0.2796 0.2796 0.1873
0.1886 0.1481 0.1203 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4736.04572141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.46931928
PAW double counting = 787599.22118084 -787205.14372547
entropy T*S EENTRO = -0.00223268
eigenvalues EBANDS = -682.14103242
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 103.06695899 eV
energy without entropy = 103.06919167 energy(sigma->0) = 103.06770322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.9169866E-01 (-0.1451001E+00)
number of electron 168.0000033 magnetization
augmentation part -5.0977620 magnetization
Broyden mixing:
rms(total) = 0.71099E+02 rms(broyden)= 0.71099E+02
rms(prec ) = 0.71522E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7238
2.0308 2.0308 2.3002 1.8041 1.5818 1.5818 1.2219 1.2219 1.0995 1.0995
0.9276 0.9276 0.5230 0.5230 0.7254 0.7254 0.5228 0.5228 0.5646 0.5646
0.0713 0.5473 0.5473 0.5219 0.3484 0.3484 0.4374 0.4374 0.2915 0.2915
0.1061 0.3311 0.3311 0.4064 0.1421 0.1885 0.1885 0.3454 0.2847 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4735.99105718
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.44631825
PAW double counting = 807791.92564155 -807398.39388024
entropy T*S EENTRO = -0.00604642
eigenvalues EBANDS = -681.71488648
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 102.97526033 eV
energy without entropy = 102.98130675 energy(sigma->0) = 102.97727581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7016837E+01 (-0.3461159E+02)
number of electron 168.0000067 magnetization
augmentation part -4.5651611 magnetization
Broyden mixing:
rms(total) = 0.97499E+02 rms(broyden)= 0.97499E+02
rms(prec ) = 0.97737E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7183
1.9987 1.9987 2.3418 2.1192 2.1192 1.2358 1.2358 1.2732 1.2732 0.9260
0.9260 0.4545 0.4545 0.7611 0.7611 0.5226 0.5226 0.6691 0.6691 0.5490
0.5490 0.0629 0.5406 0.5406 0.3491 0.3491 0.4272 0.4272 0.3391 0.3391
0.2557 0.2557 0.1181 0.1337 0.1889 0.1889 0.2001 0.3932 0.2831 0.3548
0.3443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4518.08159088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.56766781
PAW double counting = 709228.03905573 -708824.99836714
entropy T*S EENTRO = 0.04892916
eigenvalues EBANDS = -910.32644185
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.95842369 eV
energy without entropy = 95.90949452 energy(sigma->0) = 95.94211397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1785227E+02 (-0.1060030E+02)
number of electron 168.0000080 magnetization
augmentation part -4.2712225 magnetization
Broyden mixing:
rms(total) = 0.10251E+03 rms(broyden)= 0.10251E+03
rms(prec ) = 0.10273E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.0087 2.0087 2.3662 2.0918 2.0918 1.2612 1.2612 1.2485 1.2485 0.9132
0.9132 0.4047 0.4047 0.7651 0.7651 0.5217 0.5217 0.6566 0.6566 0.6092
0.5546 0.5546 0.0347 0.5288 0.3444 0.3444 0.1648 0.1648 0.4142 0.4142
0.3360 0.3360 0.2711 0.2711 0.1289 0.1569 0.1569 0.2030 0.3576 0.3576
0.3361 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4502.03023500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.18895998
PAW double counting = 748942.20647607 -748539.08017283
entropy T*S EENTRO = 0.02670392
eigenvalues EBANDS = -944.91474720
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 78.10615580 eV
energy without entropy = 78.07945188 energy(sigma->0) = 78.09725449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.1708718E+02 (-0.7691216E+00)
number of electron 168.0000083 magnetization
augmentation part -4.1802504 magnetization
Broyden mixing:
rms(total) = 0.10317E+03 rms(broyden)= 0.10317E+03
rms(prec ) = 0.10339E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
1.9557 1.9557 2.3687 2.1155 2.1155 1.2535 1.2535 1.2414 1.2414 0.9483
0.9483 0.7515 0.7515 0.5773 0.5773 0.2272 0.2272 0.5057 0.5057 0.6544
0.6544 0.5435 0.5435 0.5553 0.5553 0.0072 0.3558 0.3558 0.4177 0.4177
0.2204 0.2204 0.3523 0.3523 0.3850 0.3850 0.3296 0.2842 0.1320 0.1900
0.1900 0.1775 0.1775
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4483.02156729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.61053630
PAW double counting = 767929.84667511 -767526.37356339
entropy T*S EENTRO = 0.01798860
eigenvalues EBANDS = -945.59590848
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.19333170 eV
energy without entropy = 95.17534310 energy(sigma->0) = 95.18733550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.2076767E+00 (-0.4754619E-01)
number of electron 168.0000083 magnetization
augmentation part -4.1829660 magnetization
Broyden mixing:
rms(total) = 0.10389E+03 rms(broyden)= 0.10389E+03
rms(prec ) = 0.10410E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6906
1.8871 1.8871 2.3634 2.1546 2.1546 1.2731 1.2731 1.2199 1.2199 0.9400
0.9400 0.3522 0.7624 0.7624 0.5906 0.5906 0.5074 0.5074 0.6526 0.6526
0.5662 0.5662 0.0768 0.1923 0.1923 0.5481 0.5481 0.3475 0.3475 0.4212
0.4212 0.3526 0.3526 0.2559 0.2559 0.3875 0.3875 0.1138 0.1577 0.1577
0.2019 0.2249 0.2844 0.3355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4483.03126585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 103.64326277
PAW double counting = 767882.91745785 -767479.43535512
entropy T*S EENTRO = 0.01702065
eigenvalues EBANDS = -945.41928281
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.40100835 eV
energy without entropy = 95.38398771 energy(sigma->0) = 95.39533481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.2574376E+01 (-0.3694068E-01)
number of electron 168.0000083 magnetization
augmentation part -4.2425472 magnetization
Broyden mixing:
rms(total) = 0.10866E+03 rms(broyden)= 0.10866E+03
rms(prec ) = 0.10886E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6939
2.4251 1.6655 1.6655 2.0579 2.0579 1.9204 1.2557 1.2557 0.9627 0.9627
0.5280 0.5280 0.6431 0.6431 0.4681 0.4681 0.6497 0.6497 0.0577 0.1914
0.1914 0.5120 0.5120 0.4324 0.4324 0.2122 0.2122 0.5091 0.5091 0.3572
0.3572 0.1022 0.1334 0.2022 0.2022 0.4495 0.3896 0.3896 0.2975 0.2975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4486.05225702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.42289662
PAW double counting = 756847.09510659 -756443.45047322
entropy T*S EENTRO = 0.01592089
eigenvalues EBANDS = -945.91373255
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.82663216 eV
energy without entropy = 92.81071127 energy(sigma->0) = 92.82132520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.3073120E+02 (-0.1446174E+03)
number of electron 168.0000029 magnetization
augmentation part -4.0086576 magnetization
Broyden mixing:
rms(total) = 0.24970E+03 rms(broyden)= 0.24970E+03
rms(prec ) = 0.24975E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6739
2.6359 2.0979 2.0979 1.5909 1.5909 1.7411 1.1964 1.1964 0.9652 0.9652
0.4442 0.4442 0.7446 0.7446 0.5048 0.5048 0.6144 0.6144 0.5041 0.5041
0.0820 0.1740 0.1740 0.0224 0.2316 0.2316 0.5072 0.5072 0.3740 0.3740
0.4085 0.4085 0.1022 0.1340 0.4387 0.3849 0.3849 0.2045 0.2045 0.2894
0.2894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4481.22984282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.45119488
PAW double counting = 2335365.31780610 -2334947.17887446
entropy T*S EENTRO = -0.02901131
eigenvalues EBANDS = -955.48261238
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 123.55783086 eV
energy without entropy = 123.58684217 energy(sigma->0) = 123.56750130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) : 0.1579311E+01 (-0.4327759E+02)
number of electron 168.0000028 magnetization
augmentation part -4.5250693 magnetization
Broyden mixing:
rms(total) = 0.23349E+03 rms(broyden)= 0.23349E+03
rms(prec ) = 0.23354E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.6913 1.9120 1.9120 2.0400 2.0400 1.7143 1.2537 1.2537 0.9441 0.9441
0.4428 0.4428 0.5000 0.5000 0.6646 0.6646 0.5824 0.5824 0.5393 0.5393
0.0769 0.3306 0.3306 0.5099 0.4722 0.4722 0.3728 0.3728 0.3874 0.3874
0.0803 0.0803 0.1706 0.1706 0.4406 0.3941 0.2837 0.2837 0.1122 0.2008
0.2008 0.1410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4474.83759049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.09706165
PAW double counting = 1829700.24815980 -1829282.39680265
entropy T*S EENTRO = -0.01228815
eigenvalues EBANDS = -955.67056908
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 125.13714193 eV
energy without entropy = 125.14943009 energy(sigma->0) = 125.14123798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.5437250E+02 (-0.6943247E+01)
number of electron 168.0000037 magnetization
augmentation part -3.9840606 magnetization
Broyden mixing:
rms(total) = 0.14638E+03 rms(broyden)= 0.14638E+03
rms(prec ) = 0.14643E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6755
2.7702 1.8477 1.8477 2.0305 2.0305 1.7167 1.2901 1.2901 0.9076 0.9076
0.6612 0.6612 0.4970 0.4970 0.6612 0.6612 0.6387 0.6387 0.5208 0.5208
0.3199 0.3199 0.0651 0.3717 0.3717 0.4889 0.4889 0.4081 0.4081 0.0955
0.0955 0.2162 0.2162 0.4076 0.4076 0.3918 0.1691 0.1691 0.1506 0.1576
0.1576 0.3083 0.2631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4441.26001995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 110.15722476
PAW double counting = 1130785.91892640 -1130368.76110531
entropy T*S EENTRO = -0.00381476
eigenvalues EBANDS = -923.25074379
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 179.50963820 eV
energy without entropy = 179.51345296 energy(sigma->0) = 179.51090979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3489453E+02 (-0.4594262E+01)
number of electron 168.0000049 magnetization
augmentation part -4.6478712 magnetization
Broyden mixing:
rms(total) = 0.19513E+03 rms(broyden)= 0.19513E+03
rms(prec ) = 0.19517E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
2.6248 1.9644 1.9644 2.0326 2.0326 1.6975 1.1275 1.1275 0.8684 0.8684
0.8876 0.8876 0.5298 0.5298 0.5140 0.5140 0.6964 0.6964 0.5163 0.5163
0.5162 0.5162 0.4144 0.4144 0.5174 0.5174 0.0665 0.3576 0.3576 0.0829
0.0829 0.2887 0.2887 0.3912 0.1407 0.1407 0.3567 0.3310 0.2942 0.2942
0.1355 0.1355 0.2160 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4520.57232303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.84109885
PAW double counting = 1591593.02832688 -1591176.06930715
entropy T*S EENTRO = -0.01444548
eigenvalues EBANDS = -889.30741525
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.61510567 eV
energy without entropy = 144.62955116 energy(sigma->0) = 144.61992083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2867597E+02 (-0.6829160E+01)
number of electron 168.0000057 magnetization
augmentation part -5.1602123 magnetization
Broyden mixing:
rms(total) = 0.18682E+03 rms(broyden)= 0.18682E+03
rms(prec ) = 0.18685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.5654 2.4041 2.0682 1.7199 1.5332 1.5332 1.2837 0.7722 0.7722 0.7584
0.7584 0.7531 0.7531 0.6918 0.6918 0.6180 0.6180 0.3769 0.3769 0.5396
0.5396 0.0553 0.3972 0.3972 0.4069 0.4069 0.3186 0.3186 0.3932 0.0642
0.0642 0.2018 0.2018 0.2827 0.2827 0.0710 0.0710 0.1274 0.1744 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4502.13903736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.14335186
PAW double counting = 1187783.85133645 -1187368.07200791
entropy T*S EENTRO = -0.01189760
eigenvalues EBANDS = -870.18983962
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 173.29107667 eV
energy without entropy = 173.30297427 energy(sigma->0) = 173.29504254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1657401E+04 (-0.1576858E+04)
number of electron 168.0000049 magnetization
augmentation part -5.1288406 magnetization
Broyden mixing:
rms(total) = 0.23458E+03 rms(broyden)= 0.23457E+03
rms(prec ) = 0.23464E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
2.5613 2.4097 2.0646 1.7426 1.5589 1.5589 1.2641 0.7728 0.7728 0.7702
0.7702 0.7579 0.7579 0.6942 0.6942 0.6219 0.6219 0.3755 0.3755 0.5590
0.4070 0.4070 0.5000 0.0468 0.4098 0.4098 0.3957 0.3034 0.3034 0.0708
0.0708 0.2226 0.2226 0.2793 0.2793 0.0769 0.0769 0.0745 0.1280 0.2108
0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4531.03887797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.16325608
PAW double counting = 1816401.15708657 -1815985.77118524
entropy T*S EENTRO = -0.00116695
eigenvalues EBANDS = -2506.32789580
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1484.10961246 eV
energy without entropy = -1484.10844551 energy(sigma->0) = -1484.10922347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1252
total energy-change (2. order) : 0.1613146E+04 (-0.7145645E+03)
number of electron 168.0000050 magnetization
augmentation part -4.9010133 magnetization
Broyden mixing:
rms(total) = 0.24732E+03 rms(broyden)= 0.24732E+03
rms(prec ) = 0.24735E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.5630 2.4074 1.9639 1.8001 1.6973 1.6973 0.7482 0.7482 1.1479 0.7764
0.7764 0.7818 0.7818 0.6538 0.6538 0.6623 0.6623 0.4177 0.4177 0.5728
0.4093 0.4093 0.4555 0.4555 0.0436 0.3152 0.3152 0.4250 0.4250 0.0950
0.0950 0.3259 0.2798 0.2798 0.0797 0.0797 0.0654 0.0868 0.1444 0.1444
0.2282 0.2102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4522.77007954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.07580966
PAW double counting = 1674075.47576913 -1673659.96834596
entropy T*S EENTRO = 0.01649194
eigenvalues EBANDS = -903.50199213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.03682395 eV
energy without entropy = 129.02033201 energy(sigma->0) = 129.03132664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1196
total energy-change (2. order) : 0.1789153E+01 (-0.3012265E+01)
number of electron 168.0000049 magnetization
augmentation part -4.9957837 magnetization
Broyden mixing:
rms(total) = 0.23801E+03 rms(broyden)= 0.23800E+03
rms(prec ) = 0.23804E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6458
2.5655 2.4244 1.9228 1.8053 1.7383 1.7383 0.7430 0.7430 0.6150 0.6150
0.9697 0.8157 0.8157 0.6152 0.6152 0.6535 0.6535 0.6824 0.6824 0.6488
0.3664 0.3664 0.4282 0.4282 0.0459 0.4422 0.4184 0.4184 0.0717 0.0717
0.3580 0.2944 0.2944 0.1875 0.1875 0.0552 0.0795 0.0795 0.2671 0.2671
0.1386 0.2269 0.2117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4501.96971558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.23383411
PAW double counting = 1513831.58696900 -1513415.67721993
entropy T*S EENTRO = -0.01344862
eigenvalues EBANDS = -916.04361311
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.82597673 eV
energy without entropy = 130.83942536 energy(sigma->0) = 130.83045961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.1214325E+01 (-0.5780439E+00)
number of electron 168.0000053 magnetization
augmentation part -4.9739625 magnetization
Broyden mixing:
rms(total) = 0.23805E+03 rms(broyden)= 0.23805E+03
rms(prec ) = 0.23808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
2.5202 2.3848 1.8518 1.8518 1.7784 1.7784 0.9299 0.9299 0.6542 0.6542
0.8989 0.8249 0.8249 0.6961 0.6961 0.7288 0.7288 0.6029 0.6029 0.6413
0.3775 0.3775 0.4111 0.4111 0.0490 0.0620 0.0620 0.4052 0.4052 0.4106
0.3808 0.2231 0.2231 0.0580 0.0810 0.0810 0.3059 0.3059 0.2662 0.2662
0.1391 0.2000 0.2000 0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4496.86195608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.89697043
PAW double counting = 1538210.32518340 -1537794.16449448
entropy T*S EENTRO = -0.03846427
eigenvalues EBANDS = -922.25475813
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.61165172 eV
energy without entropy = 129.65011599 energy(sigma->0) = 129.62447314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) : 0.1261478E+00 (-0.2573290E+00)
number of electron 168.0000051 magnetization
augmentation part -4.9703854 magnetization
Broyden mixing:
rms(total) = 0.23902E+03 rms(broyden)= 0.23902E+03
rms(prec ) = 0.23905E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6883
2.4791 2.3957 2.0857 2.0857 1.6015 1.6015 1.2717 1.2717 1.0722 0.9808
0.9808 0.7616 0.7616 0.6660 0.6660 0.6573 0.4076 0.4076 0.3342 0.3342
0.4784 0.4784 0.4531 0.4531 0.3708 0.3708 0.0361 0.0361 0.0764 0.0764
0.1905 0.1905 0.0411 0.2647 0.2647 0.3237 0.2540 0.0761 0.1550 0.1193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4480.37491059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.50357816
PAW double counting = 1506534.09104492 -1506117.90969826
entropy T*S EENTRO = 0.00825414
eigenvalues EBANDS = -937.28963968
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 129.73779956 eV
energy without entropy = 129.72954542 energy(sigma->0) = 129.73504818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.9965502E+03 (-0.7859461E+03)
number of electron 168.0000038 magnetization
augmentation part -4.4419631 magnetization
Broyden mixing:
rms(total) = 0.38224E+03 rms(broyden)= 0.38224E+03
rms(prec ) = 0.38227E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6737
2.4808 2.3902 2.1202 2.1202 1.6376 1.6376 1.2844 1.2844 0.9635 0.9635
0.8597 0.8597 0.7795 0.6714 0.6714 0.6862 0.3433 0.3433 0.4115 0.4115
0.4802 0.4802 0.4487 0.4487 0.3652 0.3652 0.3244 0.2643 0.2643 0.2530
0.1890 0.1890 0.0366 0.0366 0.0732 0.0732 0.0247 0.0374 0.1556 0.0758
0.1177
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4464.01242623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.55474248
PAW double counting = 3546892.75364576 -3546473.93084197
entropy T*S EENTRO = -0.00060967
eigenvalues EBANDS = -1969.88605198
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -866.81237076 eV
energy without entropy = -866.81176109 energy(sigma->0) = -866.81216754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.9341423E+03 (-0.4756483E+03)
number of electron 168.0000061 magnetization
augmentation part -4.7579729 magnetization
Broyden mixing:
rms(total) = 0.38414E+03 rms(broyden)= 0.38413E+03
rms(prec ) = 0.38416E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.4537 2.3703 1.8177 1.8177 1.8027 1.5155 1.5155 1.2604 1.2604 0.9270
0.9270 0.8026 0.8026 0.6764 0.6764 0.5219 0.5219 0.5658 0.5658 0.5162
0.4564 0.4564 0.3815 0.3815 0.3057 0.3057 0.3057 0.3057 0.0895 0.0895
0.2565 0.2157 0.2157 0.1360 0.1360 0.1717 0.0301 0.0307 0.0307 0.0156
0.0574 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4465.24753789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 135.24934060
PAW double counting = 3514080.28112026 -3513661.19165385
entropy T*S EENTRO = -0.00104415
eigenvalues EBANDS = -1038.46946729
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 67.32992854 eV
energy without entropy = 67.33097268 energy(sigma->0) = 67.33027659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1076
total energy-change (2. order) :-0.7415213E+01 (-0.5150725E+01)
number of electron 168.0000062 magnetization
augmentation part -4.8745213 magnetization
Broyden mixing:
rms(total) = 0.38857E+03 rms(broyden)= 0.38857E+03
rms(prec ) = 0.38860E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6479
2.3824 2.4299 2.0115 2.0115 1.7301 1.3328 1.3328 1.0815 1.0815 1.0281
1.0281 0.8513 0.7611 0.7611 0.6703 0.6703 0.4985 0.4985 0.5172 0.5172
0.4468 0.4468 0.3971 0.3971 0.2884 0.2884 0.0772 0.0772 0.0306 0.0855
0.0855 0.3301 0.2797 0.2797 0.2438 0.2126 0.2126 0.1498 0.1498 0.0140
0.0170 0.0629 0.0915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4459.94043614
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 131.89859465
PAW double counting = 3511148.36364370 -3510729.07260629
entropy T*S EENTRO = -0.00994640
eigenvalues EBANDS = -1048.03370488
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 59.91471549 eV
energy without entropy = 59.92466189 energy(sigma->0) = 59.91803096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1164
total energy-change (2. order) : 0.2561327E+02 (-0.8578674E+00)
number of electron 168.0000063 magnetization
augmentation part -4.6814440 magnetization
Broyden mixing:
rms(total) = 0.35752E+03 rms(broyden)= 0.35752E+03
rms(prec ) = 0.35755E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6591
2.3335 2.3335 2.4260 1.9880 1.9880 1.3088 1.3088 1.2297 0.9918 0.9918
0.9199 0.9199 0.8851 0.5209 0.5209 0.6870 0.6870 0.5363 0.5363 0.5719
0.5541 0.5541 0.1085 0.1085 0.3942 0.3942 0.2533 0.2533 0.3136 0.3136
0.3226 0.3226 0.1077 0.1077 0.0303 0.2220 0.2030 0.2030 0.1479 0.1479
0.0135 0.0460 0.1125 0.0800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4431.24447357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.87432670
PAW double counting = 3011554.48189449 -3011135.52661691
entropy T*S EENTRO = -0.01242255
eigenvalues EBANDS = -1044.75389745
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 85.52798156 eV
energy without entropy = 85.54040411 energy(sigma->0) = 85.53212241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.1555299E+02 (-0.5958465E+01)
number of electron 168.0000070 magnetization
augmentation part -5.5847173 magnetization
Broyden mixing:
rms(total) = 0.36686E+03 rms(broyden)= 0.36686E+03
rms(prec ) = 0.36689E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6344
2.3224 2.2219 2.0672 2.0672 1.7956 1.2043 1.2043 1.0299 1.0299 0.7609
0.7609 0.6678 0.6678 0.6408 0.6408 0.4907 0.4907 0.5315 0.5315 0.2458
0.2458 0.4731 0.4260 0.4260 0.1267 0.1267 0.3190 0.3190 0.0373 0.2619
0.2340 0.2340 0.1717 0.1717 0.1383 0.1383 0.0060 0.0119 0.0866 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4438.62871943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 127.55945595
PAW double counting = 3091191.24570907 -3090772.39402847
entropy T*S EENTRO = 0.01417832
eigenvalues EBANDS = -1054.53077548
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 69.97499081 eV
energy without entropy = 69.96081250 energy(sigma->0) = 69.97026471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1669422E+03 (-0.5356348E+02)
number of electron 168.0000071 magnetization
augmentation part -2.7902288 magnetization
Broyden mixing:
rms(total) = 0.93372E+02 rms(broyden)= 0.93372E+02
rms(prec ) = 0.93487E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6303
2.3307 2.1082 2.0384 2.0384 1.6643 1.3380 1.2246 1.2246 1.0118 1.0118
0.7197 0.7197 0.6757 0.6054 0.6054 0.5359 0.5359 0.4264 0.4264 0.5234
0.2351 0.2351 0.4096 0.4096 0.1298 0.1298 0.3576 0.3198 0.3198 0.0400
0.2635 0.2151 0.2151 0.1841 0.1841 0.1364 0.1364 0.0052 0.0121 0.0872
0.0518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4187.58999575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.40195114
PAW double counting = 1478615.83652458 -1478203.38379926
entropy T*S EENTRO = -0.01677695
eigenvalues EBANDS = -1082.03986935
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 236.91720526 eV
energy without entropy = 236.93398221 energy(sigma->0) = 236.92279758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.3269795E+02 (-0.1736515E+02)
number of electron 168.0000077 magnetization
augmentation part -1.4750599 magnetization
Broyden mixing:
rms(total) = 0.41683E+02 rms(broyden)= 0.41683E+02
rms(prec ) = 0.41823E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6398
2.1399 2.1399 2.2805 1.9846 1.6329 1.6329 1.3595 1.1184 0.9175 0.9175
0.6724 0.6724 0.7076 0.7076 0.5990 0.5990 0.6621 0.4455 0.4455 0.2675
0.2675 0.5356 0.5060 0.4203 0.4203 0.4401 0.1248 0.1248 0.0351 0.2722
0.2722 0.2724 0.2429 0.2429 0.0014 0.0125 0.1801 0.1801 0.1391 0.1391
0.0515 0.0874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4139.40619941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.83918875
PAW double counting = 1702089.18203628 -1701677.60850250
entropy T*S EENTRO = -0.02383755
eigenvalues EBANDS = -1090.07669711
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.61515931 eV
energy without entropy = 269.63899686 energy(sigma->0) = 269.62310516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.3167943E+02 (-0.9546753E+01)
number of electron 168.0000032 magnetization
augmentation part 0.3002493 magnetization
Broyden mixing:
rms(total) = 0.13833E+02 rms(broyden)= 0.13833E+02
rms(prec ) = 0.13977E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6441
2.2607 2.1466 2.1466 1.9646 1.7021 1.7021 1.3923 1.0441 1.0441 1.1187
0.7569 0.7569 0.7035 0.7035 0.6341 0.6341 0.4771 0.4771 0.6184 0.5442
0.4817 0.4817 0.4615 0.1795 0.1795 0.3728 0.3728 0.1182 0.1182 0.2782
0.2782 0.2718 0.2363 0.2363 0.0208 0.0208 0.1595 0.1595 0.1452 0.1452
0.0127 0.0879 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4138.62575931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.90733367
PAW double counting = 1631655.52715780 -1631244.16206208
entropy T*S EENTRO = -0.00390247
eigenvalues EBANDS = -1056.05735173
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.29458672 eV
energy without entropy = 301.29848920 energy(sigma->0) = 301.29588755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.4059433E+01 (-0.6080972E+01)
number of electron 168.0000015 magnetization
augmentation part 0.4335852 magnetization
Broyden mixing:
rms(total) = 0.12343E+02 rms(broyden)= 0.12343E+02
rms(prec ) = 0.12495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6499
2.3382 2.1607 2.1607 2.0237 1.6226 1.6226 1.1702 1.1702 1.2523 1.2523
0.8168 0.8168 0.6627 0.6627 0.7004 0.5835 0.5835 0.4818 0.4818 0.5159
0.5159 0.5278 0.2350 0.2350 0.1259 0.1259 0.4673 0.0463 0.4006 0.4006
0.3610 0.0061 0.0124 0.2739 0.2739 0.0478 0.0807 0.1351 0.1351 0.1881
0.1881 0.2303 0.2303 0.2728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4149.00875208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.95923036
PAW double counting = 1640168.21296558 -1639757.82054365
entropy T*S EENTRO = -0.03881388
eigenvalues EBANDS = -1040.65923786
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.35401932 eV
energy without entropy = 305.39283320 energy(sigma->0) = 305.36695728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3003999E+01 (-0.5300910E+01)
number of electron 168.0000029 magnetization
augmentation part 0.2192396 magnetization
Broyden mixing:
rms(total) = 0.12107E+02 rms(broyden)= 0.12107E+02
rms(prec ) = 0.12238E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6486
2.4267 2.4267 1.9654 1.5947 1.5947 1.5164 1.5164 1.1284 1.1284 0.8968
0.8968 0.7206 0.7206 0.4801 0.4801 0.6270 0.6270 0.5059 0.5059 0.4194
0.4194 0.3046 0.3046 0.0595 0.3519 0.1086 0.1086 0.2765 0.2765 0.1337
0.1337 0.0009 0.0124 0.2537 0.2537 0.2318 0.2318 0.1516 0.0954 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4176.02043595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.01919307
PAW double counting = 1596223.67808278 -1595814.16186888
entropy T*S EENTRO = -0.05698114
eigenvalues EBANDS = -1015.81714034
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 302.35002038 eV
energy without entropy = 302.40700152 energy(sigma->0) = 302.36901409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.8551188E+01 (-0.8697654E+01)
number of electron 168.0000015 magnetization
augmentation part -0.0585494 magnetization
Broyden mixing:
rms(total) = 0.12152E+02 rms(broyden)= 0.12151E+02
rms(prec ) = 0.12232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6423
2.3588 2.3588 1.9214 1.5929 1.5929 1.6481 1.4259 1.1571 1.1571 0.9232
0.7593 0.7593 0.7444 0.7444 0.4881 0.4881 0.5818 0.5048 0.5048 0.4003
0.4003 0.4474 0.2681 0.2681 0.0594 0.3198 0.3198 0.1098 0.1098 0.1492
0.1492 0.0038 0.0126 0.3536 0.0508 0.0938 0.1615 0.2431 0.2431 0.2082
0.2497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4239.46426134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.69776000
PAW double counting = 1740495.25287136 -1740086.91195249
entropy T*S EENTRO = 0.03839872
eigenvalues EBANDS = -943.42077879
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 310.90120832 eV
energy without entropy = 310.86280960 energy(sigma->0) = 310.88840874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.3017018E+01 (-0.2625694E+01)
number of electron 168.0000030 magnetization
augmentation part -0.4948628 magnetization
Broyden mixing:
rms(total) = 0.11336E+02 rms(broyden)= 0.11335E+02
rms(prec ) = 0.11449E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6523
2.4315 2.2211 1.9191 1.7404 1.7404 1.6423 1.2882 1.2882 1.0858 1.0858
0.8621 0.8621 0.7720 0.7720 0.5148 0.5148 0.6143 0.4418 0.4418 0.4934
0.4120 0.4120 0.3030 0.3030 0.0631 0.3939 0.3398 0.3398 0.3317 0.1084
0.1084 0.1420 0.1420 0.2708 0.2708 0.2138 0.2138 0.0038 0.0122 0.1153
0.1068 0.0563
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4224.75351697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.78801434
PAW double counting = 1771752.15378899 -1771343.12141105
entropy T*S EENTRO = 0.01213295
eigenvalues EBANDS = -954.86995291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 313.91822620 eV
energy without entropy = 313.90609325 energy(sigma->0) = 313.91418188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.9948750E+01 (-0.3276194E+01)
number of electron 168.0000002 magnetization
augmentation part -0.5363267 magnetization
Broyden mixing:
rms(total) = 0.19239E+02 rms(broyden)= 0.19239E+02
rms(prec ) = 0.19354E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6578
2.3594 2.3594 1.9184 1.8307 1.8307 1.4979 1.4979 1.2682 1.0502 1.0502
0.9749 0.9749 0.6792 0.6792 0.4861 0.4861 0.6239 0.6239 0.6160 0.4359
0.4359 0.5002 0.4471 0.4471 0.2984 0.2984 0.0651 0.1023 0.1023 0.2650
0.2650 0.1370 0.1370 0.3128 0.2622 0.2622 0.2101 0.2101 0.0001 0.0124
0.0556 0.1159 0.0980
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4229.54939715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.83605792
PAW double counting = 2157265.05383713 -2156856.42719871
entropy T*S EENTRO = -0.04924895
eigenvalues EBANDS = -958.60374464
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.96947645 eV
energy without entropy = 304.01872540 energy(sigma->0) = 303.98589277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.4791127E+01 (-0.1150000E+01)
number of electron 167.9999998 magnetization
augmentation part -0.4929224 magnetization
Broyden mixing:
rms(total) = 0.23289E+02 rms(broyden)= 0.23289E+02
rms(prec ) = 0.23414E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6734
2.3649 2.3649 1.9000 1.7479 1.7479 1.6906 1.1790 1.1790 1.2998 1.2998
1.2615 1.0730 0.8426 0.8426 0.5182 0.5182 0.6549 0.6549 0.5511 0.5511
0.4723 0.4723 0.3913 0.3913 0.3204 0.3204 0.0593 0.1112 0.1112 0.3515
0.3515 0.2782 0.2782 0.1305 0.1305 0.0011 0.0124 0.2676 0.2676 0.2094
0.2094 0.0487 0.0967 0.1054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4248.57755670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.85604101
PAW double counting = 2304399.39446356 -2303991.48320678
entropy T*S EENTRO = 0.04358717
eigenvalues EBANDS = -944.76414992
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.17834919 eV
energy without entropy = 299.13476203 energy(sigma->0) = 299.16382014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) : 0.2197256E+02 (-0.2381538E+02)
number of electron 167.9999986 magnetization
augmentation part -0.6430464 magnetization
Broyden mixing:
rms(total) = 0.23611E+02 rms(broyden)= 0.23610E+02
rms(prec ) = 0.23702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.5552 1.7282 1.7282 1.8729 1.8729 1.7905 1.5214 1.5214 1.0162 1.0162
0.9275 0.9275 0.9479 0.5749 0.5749 0.5501 0.5501 0.4902 0.4902 0.4610
0.4086 0.4086 0.2816 0.2816 0.1434 0.1434 0.2965 0.2965 0.2983 0.2983
0.0323 0.2088 0.2088 0.1453 0.1453 0.0062 0.0124 0.0340 0.1036 0.0934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4245.65777869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.34612007
PAW double counting = 2390525.54177215 -2390118.57121312
entropy T*S EENTRO = -0.03561936
eigenvalues EBANDS = -925.18154408
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.15090784 eV
energy without entropy = 321.18652719 energy(sigma->0) = 321.16278096
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.3522435E+01 (-0.8858998E+01)
number of electron 168.0000003 magnetization
augmentation part -1.3181681 magnetization
Broyden mixing:
rms(total) = 0.21237E+02 rms(broyden)= 0.21237E+02
rms(prec ) = 0.21353E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
2.5606 1.8079 1.8079 1.9049 1.9049 1.7903 1.6151 1.6151 0.9619 0.9619
0.9843 0.9843 0.8475 0.6029 0.6029 0.5851 0.5851 0.4738 0.4738 0.4570
0.4570 0.2824 0.2824 0.1370 0.1370 0.3109 0.3109 0.3552 0.3552 0.2937
0.2937 0.2190 0.2190 0.0325 0.1287 0.1287 0.0054 0.0125 0.0433 0.1174
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4250.12122576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.27986572
PAW double counting = 2376281.48274885 -2375874.78160755
entropy T*S EENTRO = 0.03789762
eigenvalues EBANDS = -924.97837663
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.62847310 eV
energy without entropy = 317.59057548 energy(sigma->0) = 317.61584056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.1027705E+04 (-0.1007295E+04)
number of electron 167.9999967 magnetization
augmentation part -1.7516602 magnetization
Broyden mixing:
rms(total) = 0.20056E+02 rms(broyden)= 0.19961E+02
rms(prec ) = 0.20232E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
2.5705 1.8272 1.8272 1.9018 1.9018 1.7834 1.6121 1.6121 1.0084 1.0084
0.9628 0.9628 0.7862 0.6014 0.6014 0.6093 0.6093 0.4760 0.4760 0.4596
0.4596 0.2803 0.2803 0.3047 0.3047 0.3572 0.3572 0.1353 0.1353 0.2879
0.2879 0.2203 0.2203 0.0324 0.1225 0.1225 0.0107 0.0107 0.0175 0.0470
0.1150 0.0948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4258.41840248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.42160563
PAW double counting = 2479037.09119836 -2478630.65546961
entropy T*S EENTRO = -0.02236750
eigenvalues EBANDS = -1944.20195635
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -710.07622109 eV
energy without entropy = -710.05385359 energy(sigma->0) = -710.06876526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.1034432E+04 (-0.6807103E+03)
number of electron 168.0000021 magnetization
augmentation part -1.1363257 magnetization
Broyden mixing:
rms(total) = 0.21996E+02 rms(broyden)= 0.21939E+02
rms(prec ) = 0.22016E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6590
2.5646 1.8447 1.8447 1.9005 1.9005 1.7386 1.6396 1.6396 1.0801 1.0801
0.9630 0.9630 0.6214 0.6214 0.6825 0.6637 0.6637 0.5760 0.4663 0.4663
0.4147 0.3360 0.3360 0.2589 0.2589 0.3399 0.3399 0.1507 0.1507 0.2777
0.2777 0.2500 0.2271 0.2271 0.1298 0.1298 0.0324 0.1155 0.0860 0.0044
0.0125 0.0201 0.0420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4259.34125221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.11444901
PAW double counting = 2469288.17369910 -2468881.71742037
entropy T*S EENTRO = -0.07638412
eigenvalues EBANDS = -912.50630227
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.35595999 eV
energy without entropy = 324.43234412 energy(sigma->0) = 324.38142137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.9590008E+00 (-0.3226616E+01)
number of electron 168.0000008 magnetization
augmentation part -0.7868964 magnetization
Broyden mixing:
rms(total) = 0.21632E+02 rms(broyden)= 0.21630E+02
rms(prec ) = 0.21681E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6545
2.5797 1.8194 1.8194 1.9262 1.9262 1.7366 1.6167 1.6167 1.0465 1.0465
0.9572 0.9572 0.6935 0.6935 0.8107 0.6627 0.6627 0.6016 0.4625 0.4625
0.3355 0.3355 0.4434 0.2410 0.2410 0.1863 0.1863 0.3406 0.3406 0.2697
0.2697 0.2870 0.2870 0.1971 0.1971 0.0325 0.1248 0.1248 0.1066 0.0039
0.0125 0.0202 0.0671 0.0505
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4247.72199468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.94009335
PAW double counting = 2469186.65591144 -2468780.18860732
entropy T*S EENTRO = -0.01130631
eigenvalues EBANDS = -920.98630813
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.39695921 eV
energy without entropy = 323.40826552 energy(sigma->0) = 323.40072798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.7027108E+00 (-0.6726696E+00)
number of electron 168.0000006 magnetization
augmentation part -0.9080111 magnetization
Broyden mixing:
rms(total) = 0.22103E+02 rms(broyden)= 0.22103E+02
rms(prec ) = 0.22164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.5755 1.9275 1.9275 1.9181 1.6057 1.6057 1.4180 1.4180 1.2657 1.1265
0.7019 0.7019 0.6620 0.6620 0.5852 0.5852 0.4143 0.4143 0.4116 0.4116
0.4429 0.4429 0.3720 0.3075 0.3075 0.2063 0.2063 0.1042 0.1042 0.2959
0.2279 0.2279 0.1655 0.1128 0.0205 0.0593 0.0593 0.0124 0.0124 0.0209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4249.17474009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.69771685
PAW double counting = 2506965.25895472 -2506558.84310399
entropy T*S EENTRO = -0.01360967
eigenvalues EBANDS = -919.94014029
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.69424839 eV
energy without entropy = 322.70785806 energy(sigma->0) = 322.69878494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) : 0.1387808E+01 (-0.5684940E+01)
number of electron 168.0000007 magnetization
augmentation part -0.7560221 magnetization
Broyden mixing:
rms(total) = 0.16842E+02 rms(broyden)= 0.16841E+02
rms(prec ) = 0.16895E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.5073 2.2362 1.8921 1.8921 1.6661 1.4324 1.4324 1.3116 1.3116 1.2193
1.1178 0.8015 0.8015 0.6387 0.6387 0.5230 0.5230 0.4214 0.4214 0.4692
0.3470 0.3470 0.3941 0.3766 0.3766 0.3434 0.2055 0.2055 0.0955 0.0955
0.2249 0.2249 0.2117 0.0217 0.1349 0.1349 0.0609 0.0609 0.0124 0.0124
0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4219.63236360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.14559326
PAW double counting = 2466461.93926484 -2466056.21126465
entropy T*S EENTRO = -0.01395422
eigenvalues EBANDS = -946.85439012
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.08205636 eV
energy without entropy = 324.09601058 energy(sigma->0) = 324.08670776
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.7979339E+01 (-0.4604970E+01)
number of electron 168.0000001 magnetization
augmentation part -0.0702456 magnetization
Broyden mixing:
rms(total) = 0.15295E+02 rms(broyden)= 0.15295E+02
rms(prec ) = 0.15326E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6663
2.5062 2.2696 1.8833 1.8833 1.6403 1.4537 1.4537 1.3448 1.3448 1.3826
1.1202 0.8277 0.8277 0.6542 0.6542 0.5597 0.5597 0.5478 0.3956 0.3956
0.4809 0.3212 0.3212 0.3628 0.3628 0.3617 0.1128 0.1128 0.2490 0.2490
0.2533 0.2533 0.1792 0.1792 0.2011 0.0206 0.0919 0.0617 0.0617 0.0124
0.0124 0.0203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4214.56706508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.78328095
PAW double counting = 2373397.21507988 -2372991.78582381
entropy T*S EENTRO = 0.04518531
eigenvalues EBANDS = -943.33843261
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.06139549 eV
energy without entropy = 332.01621019 energy(sigma->0) = 332.04633372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2469783E+01 (-0.1865142E+01)
number of electron 168.0000006 magnetization
augmentation part -0.1407344 magnetization
Broyden mixing:
rms(total) = 0.15383E+02 rms(broyden)= 0.15383E+02
rms(prec ) = 0.15422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
2.5352 2.2943 1.8513 1.8513 1.5248 1.5248 1.5495 1.5495 1.3451 1.3451
1.1198 0.8523 0.8523 0.6959 0.6959 0.6275 0.5657 0.5657 0.5470 0.3904
0.3904 0.3292 0.3292 0.4353 0.3479 0.3479 0.3669 0.3350 0.0323 0.0844
0.0844 0.2173 0.2173 0.1943 0.1943 0.2013 0.1379 0.1379 0.0123 0.0123
0.0214 0.0696 0.0696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4224.14836569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.76679331
PAW double counting = 2267008.99132993 -2266603.79580877
entropy T*S EENTRO = -0.02951534
eigenvalues EBANDS = -935.90199143
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.59161286 eV
energy without entropy = 329.62112819 energy(sigma->0) = 329.60145130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.1518426E+01 (-0.3810946E+00)
number of electron 168.0000012 magnetization
augmentation part -0.1927476 magnetization
Broyden mixing:
rms(total) = 0.15432E+02 rms(broyden)= 0.15432E+02
rms(prec ) = 0.15458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
2.5210 2.2001 1.8056 1.8056 1.7734 1.7734 1.5080 1.5080 1.3635 1.3635
1.0659 0.9176 0.9176 0.6997 0.6997 0.6314 0.5568 0.5568 0.3965 0.3965
0.5438 0.3589 0.3589 0.4316 0.3668 0.3668 0.2175 0.2175 0.3556 0.3556
0.0571 0.0656 0.0656 0.2964 0.2185 0.2185 0.2012 0.1346 0.1346 0.0650
0.0650 0.0124 0.0124 0.0216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4227.99111295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.63298306
PAW double counting = 2211814.79477182 -2211409.89198175
entropy T*S EENTRO = 0.01293752
eigenvalues EBANDS = -930.15673011
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.11003844 eV
energy without entropy = 331.09710093 energy(sigma->0) = 331.10572594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) : 0.1050109E+01 (-0.1571657E+00)
number of electron 168.0000014 magnetization
augmentation part -0.2542792 magnetization
Broyden mixing:
rms(total) = 0.15226E+02 rms(broyden)= 0.15226E+02
rms(prec ) = 0.15251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6743
2.1402 2.1402 1.9934 1.9934 1.9055 1.9055 1.7312 1.1605 1.1605 0.7873
0.7873 0.7785 0.7785 0.7489 0.6515 0.6515 0.4814 0.4814 0.4809 0.4809
0.4719 0.2090 0.2090 0.2352 0.2352 0.3228 0.3228 0.3178 0.3178 0.2817
0.2817 0.0316 0.1332 0.1332 0.0867 0.0521 0.0521 0.0136 0.0136 0.0140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4233.79085583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.58701932
PAW double counting = 2130193.30330275 -2129788.57411260
entropy T*S EENTRO = 0.00380365
eigenvalues EBANDS = -923.07818100
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.16014715 eV
energy without entropy = 332.15634350 energy(sigma->0) = 332.15887927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.5434901E+00 (-0.4936007E+00)
number of electron 168.0000008 magnetization
augmentation part -0.4611889 magnetization
Broyden mixing:
rms(total) = 0.11684E+02 rms(broyden)= 0.11684E+02
rms(prec ) = 0.11713E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6741
2.1253 2.1253 1.9795 1.9795 1.8897 1.8897 1.7342 1.1854 1.1615 0.9538
0.9538 0.7609 0.7609 0.8122 0.7060 0.4883 0.4883 0.5303 0.5303 0.4685
0.4685 0.2355 0.2355 0.3652 0.3652 0.3348 0.3348 0.2983 0.2983 0.2366
0.2366 0.0517 0.1406 0.1406 0.0860 0.0860 0.1358 0.0323 0.0094 0.0094
0.0134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4226.98476344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.27565143
PAW double counting = 1820339.27326872 -1819933.66056155
entropy T*S EENTRO = 0.02886004
eigenvalues EBANDS = -930.93798885
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.70363721 eV
energy without entropy = 332.67477716 energy(sigma->0) = 332.69401719
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.9861688E-01 (-0.1253739E+00)
number of electron 168.0000009 magnetization
augmentation part -0.4271011 magnetization
Broyden mixing:
rms(total) = 0.12581E+02 rms(broyden)= 0.12581E+02
rms(prec ) = 0.12610E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6856
2.2641 2.2641 1.9941 1.9941 1.9441 1.7630 1.7630 1.2914 1.0167 0.9476
0.9476 0.7589 0.7589 0.6775 0.6775 0.8022 0.7054 0.4926 0.4926 0.5678
0.5428 0.3765 0.3765 0.3798 0.3798 0.3442 0.3442 0.0310 0.2904 0.2904
0.1924 0.1924 0.0163 0.0163 0.0137 0.0285 0.0904 0.0904 0.2296 0.1053
0.1885 0.1538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4224.62349313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.14714056
PAW double counting = 1765774.25807563 -1765368.63477879
entropy T*S EENTRO = 0.01596751
eigenvalues EBANDS = -933.06982855
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.80225409 eV
energy without entropy = 332.78628658 energy(sigma->0) = 332.79693158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6541295E+00 (-0.5123344E-01)
number of electron 168.0000010 magnetization
augmentation part -0.4166264 magnetization
Broyden mixing:
rms(total) = 0.13025E+02 rms(broyden)= 0.13025E+02
rms(prec ) = 0.13050E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.3299 2.3299 1.9976 1.9578 1.9578 1.8462 1.8462 1.3471 1.3471 1.0011
1.0011 0.8310 0.8310 0.8311 0.7594 0.7594 0.7051 0.5981 0.5131 0.5131
0.5508 0.4505 0.4505 0.2754 0.2754 0.3474 0.3474 0.3617 0.3617 0.3114
0.3114 0.2481 0.2481 0.0377 0.0803 0.0803 0.0125 0.0125 0.0133 0.0297
0.1471 0.1471 0.1436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4226.32060698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.94784842
PAW double counting = 1699320.69997417 -1698915.14512246
entropy T*S EENTRO = 0.02693092
eigenvalues EBANDS = -930.46181134
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.45638359 eV
energy without entropy = 333.42945267 energy(sigma->0) = 333.44740662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3399407E+00 (-0.2968516E+00)
number of electron 168.0000009 magnetization
augmentation part -0.9287160 magnetization
Broyden mixing:
rms(total) = 0.14371E+02 rms(broyden)= 0.14371E+02
rms(prec ) = 0.14405E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.4073 2.1613 1.9963 1.9963 1.9076 1.9076 1.6304 1.6304 1.2665 1.2665
1.0516 1.0516 0.7869 0.7869 0.7208 0.7208 0.7105 0.5183 0.5183 0.5855
0.5855 0.2751 0.2751 0.0881 0.0881 0.0049 0.0117 0.0117 0.0290 0.0118
0.1108 0.1108 0.3740 0.3740 0.4261 0.4261 0.3423 0.3423 0.1501 0.1907
0.3645 0.2956 0.2956 0.3001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4229.82285184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.87156700
PAW double counting = 1462192.51980677 -1461786.98102010
entropy T*S EENTRO = -0.00418611
eigenvalues EBANDS = -927.17604365
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.11644293 eV
energy without entropy = 333.12062904 energy(sigma->0) = 333.11783830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.6322209E+01 (-0.2191077E+02)
number of electron 168.0000001 magnetization
augmentation part -0.8459457 magnetization
Broyden mixing:
rms(total) = 0.13871E+02 rms(broyden)= 0.13871E+02
rms(prec ) = 0.13904E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
2.5202 2.1127 2.1127 1.8982 1.8982 1.5393 1.5393 1.4194 1.4194 0.9149
0.9149 0.8332 0.8332 0.7211 0.7211 0.7220 0.4317 0.4317 0.5440 0.2790
0.2790 0.4204 0.4204 0.4122 0.4122 0.3065 0.3065 0.0751 0.0751 0.3087
0.3087 0.2467 0.1914 0.0984 0.0984 0.0518 0.0518 0.0019 0.0113 0.0174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4230.75947966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.92192179
PAW double counting = 1425335.91184324 -1424930.40777817
entropy T*S EENTRO = -0.01125867
eigenvalues EBANDS = -919.92576710
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 339.43865229 eV
energy without entropy = 339.44991095 energy(sigma->0) = 339.44240518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 868
total energy-change (2. order) :-0.6737291E+01 (-0.4195489E+01)
number of electron 168.0000007 magnetization
augmentation part -0.6802573 magnetization
Broyden mixing:
rms(total) = 0.13754E+02 rms(broyden)= 0.13754E+02
rms(prec ) = 0.13812E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6971
2.5302 2.0890 2.0890 1.9137 1.9137 1.5193 1.5193 1.3953 1.3953 1.0296
1.0296 0.8054 0.8054 0.7612 0.7612 0.7186 0.6115 0.4396 0.4396 0.4926
0.4926 0.2820 0.2820 0.0816 0.0816 0.3848 0.3848 0.3805 0.3228 0.3228
0.3126 0.2177 0.2177 0.0166 0.0536 0.0536 0.0136 0.0170 0.1120 0.0894
0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4216.56466781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.03889933
PAW double counting = 1482591.57801783 -1482185.41614612
entropy T*S EENTRO = -0.04812693
eigenvalues EBANDS = -940.59578579
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.70136136 eV
energy without entropy = 332.74948829 energy(sigma->0) = 332.71740367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 1228
total energy-change (2. order) : 0.4941634E+00 (-0.7439259E+00)
number of electron 168.0000002 magnetization
augmentation part -1.0877983 magnetization
Broyden mixing:
rms(total) = 0.14164E+02 rms(broyden)= 0.14164E+02
rms(prec ) = 0.14219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6969
2.5227 2.1540 2.1540 2.0627 1.6274 1.5051 1.5051 1.3844 1.3844 1.1002
1.1002 0.9033 0.9033 0.7679 0.7679 0.7161 0.6791 0.5057 0.5057 0.4108
0.4108 0.2904 0.2904 0.3959 0.3959 0.0764 0.0764 0.3927 0.3394 0.3394
0.3159 0.2675 0.2675 0.1965 0.1965 0.0204 0.0991 0.0991 0.0545 0.0545
0.0139 0.0161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4217.68637989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.21716010
PAW double counting = 1442667.22298744 -1442260.92528349
entropy T*S EENTRO = -0.02601087
eigenvalues EBANDS = -939.31611937
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.19552477 eV
energy without entropy = 333.22153564 energy(sigma->0) = 333.20419506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.1761301E+01 (-0.2800629E+00)
number of electron 168.0000006 magnetization
augmentation part -1.3963833 magnetization
Broyden mixing:
rms(total) = 0.14987E+02 rms(broyden)= 0.14987E+02
rms(prec ) = 0.15097E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7022
2.5687 2.1914 2.1914 2.0543 1.6972 1.4475 1.4475 1.4422 1.4422 1.2857
1.2857 0.8092 0.8092 0.7467 0.7467 0.7660 0.6439 0.4712 0.4712 0.5037
0.5037 0.2960 0.2960 0.0780 0.0780 0.4627 0.3885 0.3885 0.3742 0.3742
0.3576 0.3290 0.2660 0.2660 0.1865 0.1865 0.1143 0.0902 0.0492 0.0492
0.0037 0.0208 0.0126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4223.81815040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.54355457
PAW double counting = 1389087.95023651 -1388681.70543038
entropy T*S EENTRO = -0.02698882
eigenvalues EBANDS = -935.21816866
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.43422369 eV
energy without entropy = 331.46121250 energy(sigma->0) = 331.44321996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 924
total energy-change (2. order) :-0.9468002E-01 (-0.2550774E-01)
number of electron 168.0000006 magnetization
augmentation part -1.4261317 magnetization
Broyden mixing:
rms(total) = 0.15249E+02 rms(broyden)= 0.15249E+02
rms(prec ) = 0.15351E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7163
2.5407 2.2693 2.2693 1.8656 1.8423 1.4800 1.4800 1.5228 1.5228 1.4077
1.4077 0.8000 0.8000 0.7839 0.7839 0.7371 0.5844 0.5844 0.6603 0.5401
0.5401 0.0789 0.0789 0.2915 0.2915 0.0027 0.0114 0.0214 0.0479 0.0479
0.3326 0.3326 0.0897 0.4230 0.4230 0.3809 0.3809 0.1407 0.1943 0.1943
0.3651 0.3651 0.3371 0.2622
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4225.16015304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.63321187
PAW double counting = 1356348.91612381 -1355942.70470146
entropy T*S EENTRO = -0.03228273
eigenvalues EBANDS = -934.02182563
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.33954366 eV
energy without entropy = 331.37182639 energy(sigma->0) = 331.35030457
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.1077175E+00 (-0.3833795E-02)
number of electron 168.0000007 magnetization
augmentation part -1.4351435 magnetization
Broyden mixing:
rms(total) = 0.15344E+02 rms(broyden)= 0.15344E+02
rms(prec ) = 0.15447E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7448
2.5106 2.5106 1.9766 1.9126 1.9126 1.7350 1.7350 1.4821 1.4821 1.2168
0.9075 0.9075 0.7907 0.7907 0.7686 0.7686 0.6193 0.6193 0.5213 0.5213
0.3116 0.3116 0.3736 0.3736 0.0411 0.0411 0.0561 0.0561 0.0123 0.0221
0.0601 0.1572 0.1572 0.2167 0.2167 0.3247 0.3247 0.3499 0.3499 0.3457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4225.92044621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.68869257
PAW double counting = 1348793.66048535 -1348387.43552320
entropy T*S EENTRO = -0.03291071
eigenvalues EBANDS = -933.43764253
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.23182612 eV
energy without entropy = 331.26473683 energy(sigma->0) = 331.24279636
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) : 0.1443405E+01 (-0.6258348E+00)
number of electron 168.0000011 magnetization
augmentation part -0.7284778 magnetization
Broyden mixing:
rms(total) = 0.15175E+02 rms(broyden)= 0.15175E+02
rms(prec ) = 0.15213E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7444
2.5373 2.3673 2.0498 1.8901 1.8901 1.7390 1.7390 1.7659 1.2633 1.2633
0.9878 0.9878 0.7828 0.7828 0.8303 0.8303 0.6238 0.6238 0.3085 0.3085
0.0586 0.0586 0.5127 0.5127 0.3819 0.3819 0.0392 0.0392 0.0219 0.0136
0.0605 0.0975 0.1966 0.1966 0.1730 0.3947 0.3947 0.3269 0.3269 0.4138
0.3486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4221.03614383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.69385713
PAW double counting = 1383274.08496440 -1382867.96298928
entropy T*S EENTRO = 0.02493906
eigenvalues EBANDS = -936.83856703
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.67523132 eV
energy without entropy = 332.65029226 energy(sigma->0) = 332.66691830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) : 0.1674652E+00 (-0.8061764E-01)
number of electron 168.0000009 magnetization
augmentation part -0.8328421 magnetization
Broyden mixing:
rms(total) = 0.15288E+02 rms(broyden)= 0.15288E+02
rms(prec ) = 0.15336E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7682
2.5161 2.3304 2.0490 1.9244 1.9244 1.7989 1.7989 1.5526 1.5526 1.6116
1.3722 0.9838 0.9838 0.8644 0.7265 0.7265 0.6540 0.6540 0.3155 0.3155
0.0418 0.0418 0.5080 0.5080 0.0477 0.0477 0.0121 0.0235 0.0599 0.3832
0.3832 0.1611 0.1611 0.2044 0.2044 0.4924 0.4905 0.4198 0.4198 0.3240
0.3240 0.3496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4223.44569517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.78228017
PAW double counting = 1378165.05744147 -1377759.00048733
entropy T*S EENTRO = 0.02499080
eigenvalues EBANDS = -934.28500423
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.84269656 eV
energy without entropy = 332.81770576 energy(sigma->0) = 332.83436629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6303386E+00 (-0.7899168E+00)
number of electron 168.0000004 magnetization
augmentation part -1.2465431 magnetization
Broyden mixing:
rms(total) = 0.14409E+02 rms(broyden)= 0.14408E+02
rms(prec ) = 0.14482E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7746
2.4705 2.2760 2.1892 2.1892 2.0472 1.8471 1.8471 1.6507 1.6507 1.0516
1.0516 1.1213 1.1213 1.0941 0.7481 0.6442 0.6442 0.6704 0.6704 0.3192
0.3192 0.5410 0.5410 0.3863 0.3863 0.0396 0.0396 0.0505 0.0505 0.0122
0.0222 0.0607 0.1918 0.1918 0.1611 0.1611 0.5305 0.4269 0.4269 0.4382
0.3364 0.3364 0.3517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4226.13348273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.68729878
PAW double counting = 1362545.43821156 -1362139.38830258
entropy T*S EENTRO = -0.00082706
eigenvalues EBANDS = -932.09971090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.21235793 eV
energy without entropy = 332.21318498 energy(sigma->0) = 332.21263361
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.1157733E+01 (-0.6997568E-01)
number of electron 168.0000002 magnetization
augmentation part -1.1098938 magnetization
Broyden mixing:
rms(total) = 0.14096E+02 rms(broyden)= 0.14096E+02
rms(prec ) = 0.14151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
2.5559 2.3163 2.3163 2.0322 1.9077 1.9077 1.6738 1.6738 1.5416 1.3166
1.3166 1.0591 1.0591 0.9898 0.9898 0.7746 0.7746 0.7296 0.5776 0.5776
0.5606 0.5606 0.5394 0.3129 0.3129 0.3919 0.3919 0.4481 0.3941 0.3941
0.0480 0.0480 0.0486 0.0486 0.0122 0.0226 0.0609 0.2376 0.2376 0.1618
0.1618 0.3683 0.2207 0.3252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4220.80500213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.37111745
PAW double counting = 1359910.15323590 -1359503.98089727
entropy T*S EENTRO = 0.01168277
eigenvalues EBANDS = -936.08921665
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.37009091 eV
energy without entropy = 333.35840815 energy(sigma->0) = 333.36619666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 880
total energy-change (2. order) :-0.1891180E+01 (-0.4726681E+00)
number of electron 168.0000012 magnetization
augmentation part -0.8771883 magnetization
Broyden mixing:
rms(total) = 0.15238E+02 rms(broyden)= 0.15238E+02
rms(prec ) = 0.15270E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7844
2.5612 2.2359 2.1149 2.0506 2.0506 1.3835 1.3835 1.6273 1.6126 1.6126
1.3419 1.0920 0.9575 0.7731 0.7731 0.7530 0.0691 0.0691 0.6286 0.5731
0.5731 0.4995 0.4995 0.4759 0.4759 0.3186 0.3186 0.0193 0.0193 0.0128
0.0666 0.1564 0.1564 0.1420 0.4507 0.3239 0.3239 0.2507 0.3152 0.3152
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4219.44104267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.25581924
PAW double counting = 1306172.60477932 -1305766.31611229
entropy T*S EENTRO = 0.01937694
eigenvalues EBANDS = -939.35308090
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 331.47891049 eV
energy without entropy = 331.45953355 energy(sigma->0) = 331.47245151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) : 0.1822420E+01 (-0.1146872E+01)
number of electron 168.0000008 magnetization
augmentation part -0.4826148 magnetization
Broyden mixing:
rms(total) = 0.15612E+02 rms(broyden)= 0.15612E+02
rms(prec ) = 0.15633E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7895
2.6083 2.3050 2.3050 1.9944 1.9944 1.9740 1.6454 1.5276 1.5276 1.2766
1.2766 1.0336 1.0336 0.7204 0.7204 0.7525 0.5765 0.5765 0.6348 0.6348
0.6250 0.4940 0.4940 0.0661 0.0661 0.3047 0.3047 0.4635 0.3394 0.3394
0.0124 0.0193 0.0369 0.1553 0.1553 0.1019 0.1533 0.1888 0.3118 0.3118
0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4216.33569000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.55051684
PAW double counting = 1358302.39567928 -1357896.11035003
entropy T*S EENTRO = 0.05383727
eigenvalues EBANDS = -940.96183373
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 333.30133049 eV
energy without entropy = 333.24749322 energy(sigma->0) = 333.28338473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6212203E+00 (-0.5537840E+00)
number of electron 168.0000008 magnetization
augmentation part -0.8478589 magnetization
Broyden mixing:
rms(total) = 0.16957E+02 rms(broyden)= 0.16957E+02
rms(prec ) = 0.16993E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7991
2.6102 2.3610 2.3610 1.9702 1.9702 2.0031 1.3910 1.3910 1.6344 1.5286
1.5286 1.0664 0.9938 0.7462 0.7462 0.8097 0.8097 0.6679 0.6679 0.0634
0.0634 0.5120 0.5120 0.5193 0.5193 0.4583 0.4583 0.3109 0.3109 0.4687
0.0125 0.0195 0.0369 0.0726 0.1578 0.1578 0.1688 0.2946 0.2946 0.2382
0.3276 0.3276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4220.76685944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.30888202
PAW double counting = 1307373.34350033 -1306966.86437948
entropy T*S EENTRO = 0.02836250
eigenvalues EBANDS = -937.07856659
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.68011019 eV
energy without entropy = 332.65174769 energy(sigma->0) = 332.67065603
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.6373042E-02 (-0.9462833E-01)
number of electron 168.0000008 magnetization
augmentation part -0.7979530 magnetization
Broyden mixing:
rms(total) = 0.17146E+02 rms(broyden)= 0.17146E+02
rms(prec ) = 0.17177E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8053
2.6192 2.3898 2.3898 2.0104 2.0104 1.9913 1.7822 1.4045 1.4045 1.5192
1.5192 1.1454 0.9870 0.8503 0.8503 0.7466 0.7466 0.6915 0.6915 0.0659
0.0659 0.5735 0.5735 0.5010 0.5010 0.5646 0.5646 0.3036 0.3036 0.0121
0.0186 0.0436 0.0803 0.1580 0.1580 0.1370 0.3118 0.3118 0.2067 0.4106
0.3543 0.3543 0.3055
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4222.56974529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.42637767
PAW double counting = 1283596.72934641 -1283190.19369349
entropy T*S EENTRO = 0.04540784
eigenvalues EBANDS = -935.46038075
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.68648324 eV
energy without entropy = 332.64107540 energy(sigma->0) = 332.67134729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2504668E+00 (-0.2565138E-01)
number of electron 168.0000008 magnetization
augmentation part -0.8969783 magnetization
Broyden mixing:
rms(total) = 0.17505E+02 rms(broyden)= 0.17505E+02
rms(prec ) = 0.17541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
2.6864 2.4040 2.4040 2.0363 2.0363 2.0601 1.7845 1.4624 1.4624 1.4929
1.4929 1.4591 1.1326 0.8387 0.8387 0.7617 0.7617 0.6965 0.6965 0.6623
0.6623 0.5029 0.5029 0.5258 0.5258 0.4659 0.4659 0.0433 0.0433 0.2992
0.2992 0.0108 0.0171 0.0532 0.0697 0.2898 0.2898 0.1656 0.1656 0.1714
0.2448 0.4059 0.3471 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4224.47127034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.55811832
PAW double counting = 1256499.35784636 -1256092.82052681
entropy T*S EENTRO = 0.02367198
eigenvalues EBANDS = -933.92099393
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.43601643 eV
energy without entropy = 332.41234445 energy(sigma->0) = 332.42812577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.3713917E+00 (-0.1774055E-01)
number of electron 168.0000006 magnetization
augmentation part -0.9368748 magnetization
Broyden mixing:
rms(total) = 0.17758E+02 rms(broyden)= 0.17758E+02
rms(prec ) = 0.17799E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
2.5440 2.5440 2.3548 2.3085 2.2238 1.9972 1.9972 1.7527 1.4781 1.3618
1.3618 1.0917 0.9328 0.8305 0.8305 0.7066 0.7066 0.7898 0.0508 0.6625
0.5519 0.5519 0.0199 0.0199 0.0799 0.0799 0.5880 0.2659 0.2659 0.4721
0.4721 0.1980 0.1980 0.3075 0.3075 0.2357 0.3585 0.3585 0.4576 0.4901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4226.12131781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.66140730
PAW double counting = 1236527.34421178 -1236120.80954987
entropy T*S EENTRO = 0.00679325
eigenvalues EBANDS = -932.72609081
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 332.06462469 eV
energy without entropy = 332.05783144 energy(sigma->0) = 332.06236027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 1084
total energy-change (2. order) :-0.5773938E+02 (-0.1249308E+02)
number of electron 168.0000017 magnetization
augmentation part -1.7405218 magnetization
Broyden mixing:
rms(total) = 0.33072E+02 rms(broyden)= 0.33072E+02
rms(prec ) = 0.33212E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.5695 2.5695 2.3887 2.2400 2.2400 2.2058 1.8403 1.5666 1.5666 1.4521
1.3080 1.3080 0.8956 0.8956 0.9013 0.9013 0.7021 0.7021 0.0512 0.0195
0.0195 0.0909 0.0909 0.2478 0.2478 0.5465 0.5465 0.5991 0.5991 0.5675
0.4967 0.4967 0.2107 0.2107 0.3122 0.3122 0.2602 0.4962 0.4442 0.3601
0.3601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4233.44377224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.79519432
PAW double counting = 710064.88791155 -709657.33693671
entropy T*S EENTRO = -0.01899236
eigenvalues EBANDS = -987.26733474
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.32524067 eV
energy without entropy = 274.34423303 energy(sigma->0) = 274.33157146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) : 0.6768930E+00 (-0.7111323E+01)
number of electron 167.9999996 magnetization
augmentation part -0.5681924 magnetization
Broyden mixing:
rms(total) = 0.31804E+02 rms(broyden)= 0.31804E+02
rms(prec ) = 0.31889E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
2.6600 2.5126 2.3556 2.2297 2.0480 2.0480 1.9437 1.6493 1.6493 1.5023
1.1574 1.1574 1.2310 1.2310 0.7123 0.7123 0.8118 0.8118 0.0517 0.7147
0.7147 0.0225 0.0225 0.0772 0.0772 0.6936 0.2608 0.2608 0.5175 0.5175
0.5271 0.5271 0.2100 0.2100 0.2426 0.3032 0.3032 0.5495 0.3593 0.3593
0.4716 0.4716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4229.34218620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.48301683
PAW double counting = 895918.42738387 -895511.87548233
entropy T*S EENTRO = 0.01338733
eigenvalues EBANDS = -990.41315670
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 275.00213365 eV
energy without entropy = 274.98874632 energy(sigma->0) = 274.99767121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 1112
total energy-change (2. order) : 0.1498439E+02 (-0.1041660E+01)
number of electron 168.0000002 magnetization
augmentation part -0.7807887 magnetization
Broyden mixing:
rms(total) = 0.28612E+02 rms(broyden)= 0.28612E+02
rms(prec ) = 0.28709E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
2.6525 2.5102 2.3527 2.2711 2.2711 1.9235 1.9235 1.8695 1.7033 1.5322
1.2215 1.2215 1.2180 1.2180 0.7071 0.7071 0.7894 0.7894 0.7245 0.7245
0.7353 0.7353 0.0726 0.5644 0.5644 0.0221 0.0221 0.0605 0.0605 0.2735
0.2735 0.5064 0.5064 0.1528 0.2940 0.2940 0.2255 0.2563 0.5022 0.3796
0.3796 0.4243 0.4243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4236.44133331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.73699821
PAW double counting = 1017107.20055474 -1016701.52374162
entropy T*S EENTRO = 0.01148101
eigenvalues EBANDS = -967.70660455
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 289.98652533 eV
energy without entropy = 289.97504432 energy(sigma->0) = 289.98269833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.5043741E+01 (-0.3283733E+00)
number of electron 167.9999999 magnetization
augmentation part -0.7870348 magnetization
Broyden mixing:
rms(total) = 0.25117E+02 rms(broyden)= 0.25117E+02
rms(prec ) = 0.25215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8976
2.5756 2.5756 2.5227 2.2788 2.2788 2.0487 2.0487 1.8230 1.6075 1.6075
1.4819 1.2200 1.2200 0.9543 0.9543 0.8592 0.8592 0.9066 0.6552 0.6552
0.7008 0.7008 0.0533 0.5669 0.5669 0.0168 0.0168 0.2405 0.2405 0.1108
0.1108 0.5701 0.5701 0.4952 0.4952 0.2630 0.2630 0.2317 0.2878 0.2878
0.3294 0.4479 0.3977 0.3977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4231.25587742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.82549398
PAW double counting = 1162848.42099453 -1162443.41770522
entropy T*S EENTRO = -0.00838544
eigenvalues EBANDS = -967.24342530
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.03026599 eV
energy without entropy = 295.03865143 energy(sigma->0) = 295.03306114
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.8090597E+01 (-0.1068561E+01)
number of electron 168.0000005 magnetization
augmentation part -1.1295346 magnetization
Broyden mixing:
rms(total) = 0.19473E+02 rms(broyden)= 0.19473E+02
rms(prec ) = 0.19613E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9145
2.6297 2.6297 2.5443 2.2635 2.0716 2.0716 1.9736 1.9736 1.5933 1.5933
1.0277 1.0277 0.9577 0.9577 0.9802 0.9802 0.0514 0.5967 0.5967 0.7459
0.7459 0.0143 0.0356 0.1044 0.1044 0.2775 0.2775 0.6274 0.6005 0.6005
0.5118 0.5118 0.2055 0.3490 0.3490 0.2742 0.4797 0.4797 0.3822 0.3822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4231.99127281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.31900009
PAW double counting = 1459197.60339711 -1458793.74193283
entropy T*S EENTRO = 0.02892573
eigenvalues EBANDS = -957.80642504
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 303.12086310 eV
energy without entropy = 303.09193737 energy(sigma->0) = 303.11122119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.5604277E+01 (-0.1959979E+01)
number of electron 168.0000009 magnetization
augmentation part -0.5524231 magnetization
Broyden mixing:
rms(total) = 0.17863E+02 rms(broyden)= 0.17863E+02
rms(prec ) = 0.17942E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9317
2.5937 2.5704 2.5704 2.2877 2.2877 2.0044 2.0044 1.8969 1.7362 1.4810
1.4810 1.4691 1.0633 1.0633 0.9036 0.8733 0.8733 0.0491 0.6110 0.6110
0.7049 0.7049 0.0146 0.0301 0.6671 0.5223 0.5223 0.1182 0.1182 0.2223
0.2223 0.1952 0.5223 0.5223 0.2817 0.4258 0.4258 0.3508 0.3508 0.4753
0.3713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4226.03692972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.97872948
PAW double counting = 1542178.40533575 -1541774.20344544
entropy T*S EENTRO = 0.03403142
eigenvalues EBANDS = -958.16175184
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 308.72514048 eV
energy without entropy = 308.69110907 energy(sigma->0) = 308.71379668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2669432E+01 (-0.2961969E+00)
number of electron 168.0000010 magnetization
augmentation part -0.6077012 magnetization
Broyden mixing:
rms(total) = 0.16356E+02 rms(broyden)= 0.16356E+02
rms(prec ) = 0.16450E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9448
2.6290 2.6290 2.5998 2.4331 2.3065 2.0338 2.0338 1.9246 1.9246 1.7358
1.6545 1.0605 1.0605 1.1139 0.9110 0.9110 0.9296 0.6807 0.6807 0.0287
0.7960 0.0127 0.0393 0.2637 0.2637 0.5291 0.5291 0.6687 0.6687 0.1403
0.1403 0.1696 0.2716 0.3072 0.3072 0.5411 0.5411 0.4698 0.4698 0.5203
0.3764 0.3764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4218.47216672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.13590629
PAW double counting = 1613798.82691785 -1613394.44678910
entropy T*S EENTRO = 0.01895463
eigenvalues EBANDS = -962.37742145
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.39457236 eV
energy without entropy = 311.37561773 energy(sigma->0) = 311.38825415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) : 0.4074088E+01 (-0.4920881E+00)
number of electron 168.0000018 magnetization
augmentation part -0.8564391 magnetization
Broyden mixing:
rms(total) = 0.12882E+02 rms(broyden)= 0.12881E+02
rms(prec ) = 0.13014E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
2.6280 2.6280 2.6353 2.4473 2.3169 2.0324 2.0324 1.9008 1.9008 1.7892
1.7892 1.1203 1.1203 1.1332 1.0029 1.0029 0.9367 0.6732 0.6732 0.7501
0.7501 0.0531 0.7959 0.5684 0.5684 0.6475 0.6475 0.0134 0.0412 0.0985
0.0985 0.5278 0.5278 0.2589 0.2589 0.4330 0.4330 0.4577 0.3558 0.3109
0.3109 0.2815 0.2852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4224.99459169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.74793093
PAW double counting = 1717547.52287541 -1717143.29908242
entropy T*S EENTRO = 0.02713632
eigenvalues EBANDS = -951.24477890
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.46866051 eV
energy without entropy = 315.44152419 energy(sigma->0) = 315.45961507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.6288589E+01 (-0.1244591E+01)
number of electron 168.0000010 magnetization
augmentation part -0.3191925 magnetization
Broyden mixing:
rms(total) = 0.11193E+02 rms(broyden)= 0.11192E+02
rms(prec ) = 0.11245E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9641
2.6947 2.6151 2.6151 2.4565 2.3036 1.9268 1.9268 2.0279 1.9354 1.9354
1.8599 1.3682 1.1855 1.0526 1.0526 0.9606 0.9606 0.7347 0.7347 0.7763
0.7763 0.0478 0.7897 0.7082 0.7082 0.0136 0.0624 0.0624 0.1068 0.5301
0.5301 0.5513 0.5513 0.5490 0.2494 0.2494 0.3226 0.3226 0.2652 0.2652
0.4200 0.4200 0.3568 0.4405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4241.51322800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.26963135
PAW double counting = 1733989.88100212 -1733585.85911654
entropy T*S EENTRO = 0.02501963
eigenvalues EBANDS = -928.75522994
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.75724947 eV
energy without entropy = 321.73222984 energy(sigma->0) = 321.74890959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3287199E+00 (-0.3376292E+00)
number of electron 168.0000015 magnetization
augmentation part -0.3766174 magnetization
Broyden mixing:
rms(total) = 0.10090E+02 rms(broyden)= 0.10090E+02
rms(prec ) = 0.10148E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.5256 2.5256 2.5704 2.3640 2.3640 2.0186 2.0186 1.3927 1.3927 1.8998
1.6422 1.6422 1.5104 1.5104 0.8988 0.8988 0.7213 0.7213 0.7850 0.7850
0.6315 0.6315 0.6519 0.6519 0.0099 0.0284 0.0724 0.0724 0.0939 0.2429
0.2429 0.4911 0.4911 0.4258 0.4258 0.5218 0.2794 0.4335 0.3664 0.3359
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4247.40600849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.07323793
PAW double counting = 1761184.27409542 -1760780.26271821
entropy T*S EENTRO = 0.01921901
eigenvalues EBANDS = -922.97846694
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.42852956 eV
energy without entropy = 321.40931055 energy(sigma->0) = 321.42212322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.3576922E+00 (-0.3460326E+00)
number of electron 168.0000016 magnetization
augmentation part -0.2532715 magnetization
Broyden mixing:
rms(total) = 0.81050E+01 rms(broyden)= 0.81050E+01
rms(prec ) = 0.81583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9933
1.6903 1.6903 2.4947 2.4947 2.5599 2.3231 2.3231 2.1077 2.1077 1.8795
1.8795 1.6082 1.6082 1.4250 0.7285 0.7285 0.8084 0.8084 0.8241 0.8241
0.8282 0.7034 0.5888 0.5888 0.0067 0.0230 0.0740 0.0740 0.5750 0.5750
0.4288 0.4288 0.1520 0.2259 0.2259 0.5220 0.4245 0.3747 0.3747 0.2796
0.3356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4248.69320275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.09048725
PAW double counting = 1801046.83825529 -1800642.75095272
entropy T*S EENTRO = 0.03596396
eigenvalues EBANDS = -920.44350011
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.78622177 eV
energy without entropy = 321.75025781 energy(sigma->0) = 321.77423378
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) : 0.1136666E+01 (-0.1787828E+00)
number of electron 168.0000016 magnetization
augmentation part -0.3671174 magnetization
Broyden mixing:
rms(total) = 0.77429E+01 rms(broyden)= 0.77428E+01
rms(prec ) = 0.77923E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
2.5109 2.5109 2.5641 2.3656 2.3656 2.2680 1.9849 1.9849 1.9929 1.5989
1.5989 1.6836 1.6836 1.3309 0.8605 0.8605 0.7058 0.7058 0.0066 0.0233
0.0907 0.0907 0.0764 0.8594 0.8594 0.8231 0.5957 0.5957 0.7008 0.7008
0.2511 0.2511 0.4266 0.4266 0.5410 0.5410 0.5200 0.2671 0.4362 0.3784
0.3784 0.3308
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4251.62485947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.88483786
PAW double counting = 1797913.88599676 -1797509.79107655
entropy T*S EENTRO = 0.02806122
eigenvalues EBANDS = -916.16924323
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.92288744 eV
energy without entropy = 322.89482622 energy(sigma->0) = 322.91353370
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.3942365E+00 (-0.7305713E-01)
number of electron 168.0000014 magnetization
augmentation part -0.3623572 magnetization
Broyden mixing:
rms(total) = 0.78639E+01 rms(broyden)= 0.78639E+01
rms(prec ) = 0.79110E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0000
2.5662 2.4877 2.4877 2.3904 2.3904 2.2611 1.9631 1.9631 2.0378 1.5594
1.5594 1.7866 1.7866 1.3715 0.7329 0.7329 1.0183 0.8645 0.8645 0.7208
0.7208 0.0048 0.0303 0.0303 0.1373 0.1373 0.8229 0.7980 0.6858 0.6858
0.5801 0.5801 0.2907 0.2907 0.2619 0.2619 0.4570 0.4570 0.3606 0.4079
0.4079 0.5497 0.4971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4251.06016532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.82308928
PAW double counting = 1784096.59665724 -1783692.51699752
entropy T*S EENTRO = 0.02961203
eigenvalues EBANDS = -916.26424264
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.31712392 eV
energy without entropy = 323.28751189 energy(sigma->0) = 323.30725324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 864
total energy-change (2. order) : 0.3541978E+01 (-0.1058289E+02)
number of electron 168.0000015 magnetization
augmentation part -0.3901792 magnetization
Broyden mixing:
rms(total) = 0.68187E+01 rms(broyden)= 0.68187E+01
rms(prec ) = 0.68698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9831
2.4860 2.4860 2.5457 2.4007 2.4007 2.2617 2.0061 2.0061 1.9546 1.9546
1.8773 1.5087 1.5087 1.3447 0.7659 0.7659 1.0224 0.1018 0.8637 0.8637
0.8706 0.7112 0.7112 0.7931 0.0100 0.0332 0.0332 0.1326 0.1326 0.6457
0.6457 0.6043 0.6043 0.2844 0.2844 0.5242 0.5242 0.4434 0.4434 0.2577
0.2813 0.3944 0.3944 0.3717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4250.64522841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.85233499
PAW double counting = 1779042.55312384 -1778638.49653430
entropy T*S EENTRO = 0.01657485
eigenvalues EBANDS = -913.13034015
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.85910168 eV
energy without entropy = 326.84252683 energy(sigma->0) = 326.85357673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 872
total energy-change (2. order) :-0.2651661E+01 (-0.4071410E+00)
number of electron 168.0000016 magnetization
augmentation part -0.3880322 magnetization
Broyden mixing:
rms(total) = 0.77230E+01 rms(broyden)= 0.77230E+01
rms(prec ) = 0.77676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.6302 2.6302 2.5112 2.4839 2.3487 2.3487 2.2314 1.9245 1.7684 1.7684
1.5381 1.5381 1.6694 0.2188 1.2996 0.0098 0.0470 0.9462 0.9462 0.7689
0.7689 0.1379 0.1379 0.6405 0.6405 0.7958 0.7101 0.7101 0.6880 0.2471
0.2471 0.2859 0.2859 0.5168 0.5168 0.4416 0.4416 0.5074 0.4484 0.4366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4249.31720245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.79892556
PAW double counting = 1789691.23467902 -1789287.17328939
entropy T*S EENTRO = 0.02237613
eigenvalues EBANDS = -917.06721896
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.20744077 eV
energy without entropy = 324.18506464 energy(sigma->0) = 324.19998206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.1291333E+01 (-0.2118870E+01)
number of electron 168.0000011 magnetization
augmentation part -0.0672792 magnetization
Broyden mixing:
rms(total) = 0.97982E+01 rms(broyden)= 0.97978E+01
rms(prec ) = 0.98904E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0522
2.6295 2.6295 2.5449 2.4975 2.3536 2.3536 2.2216 2.2216 1.8434 1.8434
1.5337 1.5337 1.5954 1.5954 0.2154 1.1826 0.9635 0.9635 0.7504 0.7504
0.0093 0.0505 0.1326 0.1326 0.6599 0.6599 0.2278 0.2278 0.7624 0.7582
0.2774 0.6904 0.4308 0.4308 0.3798 0.5478 0.5478 0.5246 0.5246 0.4709
0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4231.41849587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.66632972
PAW double counting = 1643154.91878054 -1642749.10203385
entropy T*S EENTRO = -0.00711315
eigenvalues EBANDS = -934.26786413
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.49877411 eV
energy without entropy = 325.50588726 energy(sigma->0) = 325.50114516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.1499041E+01 (-0.2591740E+01)
number of electron 168.0000015 magnetization
augmentation part -0.0467364 magnetization
Broyden mixing:
rms(total) = 0.82978E+01 rms(broyden)= 0.82977E+01
rms(prec ) = 0.83570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.6788 2.6788 2.5018 2.4426 2.3519 2.3103 2.3103 2.2263 1.9181 1.9181
1.5315 1.5315 1.6610 1.5724 1.2927 0.2139 0.9537 0.9537 0.6711 0.6711
0.0081 0.0499 0.7516 0.7516 0.1391 0.1391 0.8759 0.2298 0.2298 0.7618
0.2947 0.3977 0.3977 0.6755 0.6755 0.3640 0.5607 0.5607 0.4797 0.4797
0.4654 0.5078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4228.36787153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.13199792
PAW double counting = 1651532.86853012 -1651126.70144546
entropy T*S EENTRO = 0.01113566
eigenvalues EBANDS = -939.65178407
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.99973348 eV
energy without entropy = 323.98859782 energy(sigma->0) = 323.99602160
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 1068
total energy-change (2. order) :-0.1297345E+01 (-0.6221622E+00)
number of electron 168.0000016 magnetization
augmentation part -0.3074050 magnetization
Broyden mixing:
rms(total) = 0.80458E+01 rms(broyden)= 0.80458E+01
rms(prec ) = 0.81160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0501
2.6685 2.6685 2.4761 2.4761 2.3403 2.3152 2.2624 2.2624 1.9108 1.9108
1.5120 1.5120 1.6633 1.6150 1.3383 0.2151 0.8192 0.8192 0.9620 0.9620
0.0120 0.0713 0.0713 0.8008 0.8008 0.8828 0.1743 0.2370 0.2370 0.4275
0.4275 0.2821 0.7060 0.7060 0.7001 0.5118 0.5118 0.4003 0.4003 0.5666
0.5666 0.4547 0.4957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4238.38512299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.26612891
PAW double counting = 1668361.40927994 -1667954.90856522
entropy T*S EENTRO = -0.00327955
eigenvalues EBANDS = -931.38522366
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.70238826 eV
energy without entropy = 322.70566782 energy(sigma->0) = 322.70348145
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2302346E+01 (-0.3546088E+00)
number of electron 168.0000021 magnetization
augmentation part -0.3267833 magnetization
Broyden mixing:
rms(total) = 0.60362E+01 rms(broyden)= 0.60361E+01
rms(prec ) = 0.61269E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0552
2.6431 2.6431 2.4937 2.4533 2.3276 2.3276 2.3215 2.2171 1.9110 1.9110
1.4856 1.4856 1.6602 1.5286 1.3516 1.3516 1.2186 0.2312 0.9034 0.9034
0.8869 0.7550 0.7550 0.5500 0.5500 0.0129 0.0539 0.0913 0.2129 0.2129
0.1737 0.7715 0.6234 0.6234 0.6995 0.3912 0.3912 0.4800 0.4800 0.3560
0.3801 0.6302 0.4691 0.5084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4230.68884994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.75142842
PAW double counting = 1722194.33864000 -1721787.68249930
entropy T*S EENTRO = 0.00660863
eigenvalues EBANDS = -941.03445597
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.40004269 eV
energy without entropy = 320.39343406 energy(sigma->0) = 320.39783981
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 1048
total energy-change (2. order) :-0.1234071E+01 (-0.1710711E+00)
number of electron 168.0000015 magnetization
augmentation part -0.2254203 magnetization
Broyden mixing:
rms(total) = 0.51204E+01 rms(broyden)= 0.51204E+01
rms(prec ) = 0.52374E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0495
2.5650 2.5650 2.5384 2.4062 2.3142 2.3142 2.0444 1.9330 1.9330 1.8183
1.8183 1.5568 1.5568 0.2375 1.1770 1.1770 0.9574 0.9574 0.0137 0.0277
0.7568 0.7568 0.1264 0.6421 0.6421 0.7933 0.7338 0.7338 0.3848 0.3848
0.2714 0.2714 0.2355 0.3373 0.3373 0.5294 0.5294 0.4952 0.4952 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4227.68430739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.82851890
PAW double counting = 1731948.87470477 -1731542.17020155
entropy T*S EENTRO = 0.01014628
eigenvalues EBANDS = -945.40206019
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.16597167 eV
energy without entropy = 319.15582540 energy(sigma->0) = 319.16258958
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 1092
total energy-change (2. order) : 0.1747662E+01 (-0.1999257E+00)
number of electron 168.0000017 magnetization
augmentation part -0.3078465 magnetization
Broyden mixing:
rms(total) = 0.46430E+01 rms(broyden)= 0.46430E+01
rms(prec ) = 0.47564E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0505
2.5324 2.5324 2.5545 2.4472 2.3150 2.3150 2.0955 2.0955 2.0527 1.7684
1.7684 1.5176 1.5176 0.2351 1.1528 1.1528 0.9866 0.9866 0.7718 0.7718
0.0127 0.0269 0.8831 0.7047 0.7047 0.1237 0.7846 0.6724 0.6724 0.6816
0.2271 0.2271 0.3942 0.3942 0.3078 0.3078 0.4899 0.4899 0.5220 0.5220
0.3521
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4233.36403475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.84857854
PAW double counting = 1735125.22323119 -1734718.42646941
entropy T*S EENTRO = 0.00505444
eigenvalues EBANDS = -938.08189728
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.91363358 eV
energy without entropy = 320.90857913 energy(sigma->0) = 320.91194876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) : 0.1855848E+01 (-0.1041964E+00)
number of electron 168.0000016 magnetization
augmentation part -0.4358241 magnetization
Broyden mixing:
rms(total) = 0.40817E+01 rms(broyden)= 0.40817E+01
rms(prec ) = 0.42137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0516
2.5475 2.5475 2.5516 2.4151 2.3129 2.3129 2.0648 2.0648 2.0068 1.8116
1.6080 1.6080 1.4617 0.2381 1.3051 1.3051 0.9745 0.9745 1.0018 1.0018
0.0159 0.0306 0.4262 0.4262 0.1556 0.1556 0.7491 0.7491 0.2454 0.3458
0.3458 0.3569 0.4187 0.5391 0.5391 0.5260 0.5260 0.7938 0.7418 0.7418
0.6127 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4237.16401997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.12992480
PAW double counting = 1743228.82774699 -1742821.96220698
entropy T*S EENTRO = 0.00488424
eigenvalues EBANDS = -932.77601867
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.76948126 eV
energy without entropy = 322.76459702 energy(sigma->0) = 322.76785318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.3421448E+00 (-0.2218648E+00)
number of electron 168.0000016 magnetization
augmentation part -0.3120574 magnetization
Broyden mixing:
rms(total) = 0.37077E+01 rms(broyden)= 0.37077E+01
rms(prec ) = 0.38364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
2.5618 2.5618 2.5357 2.1482 2.1482 2.4087 2.2974 2.2974 2.2886 1.9682
1.7670 1.4218 1.4218 1.5264 0.1823 1.1481 1.1481 1.1008 1.1008 0.0087
0.0292 0.8151 0.8151 0.9616 0.1328 0.4962 0.4962 0.1799 0.2222 0.3289
0.3289 0.2932 0.8403 0.5246 0.5246 0.7193 0.7193 0.6345 0.6345 0.5338
0.5338 0.4417 0.4417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4235.86047634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.03578593
PAW double counting = 1783363.49115125 -1782956.55719902
entropy T*S EENTRO = -0.00698071
eigenvalues EBANDS = -933.69982594
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.11162603 eV
energy without entropy = 323.11860675 energy(sigma->0) = 323.11395294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.8514958E+00 (-0.3596604E-01)
number of electron 168.0000016 magnetization
augmentation part -0.3157689 magnetization
Broyden mixing:
rms(total) = 0.35259E+01 rms(broyden)= 0.35259E+01
rms(prec ) = 0.36544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.1343 2.1343 2.5540 2.4660 2.4660 2.3707 2.3707 2.3231 2.3231 1.9864
1.7190 1.4721 1.4721 1.5534 1.1441 1.1441 0.9998 0.9998 0.0615 0.0299
0.0309 0.9466 0.9466 0.9596 0.3310 0.3310 0.1564 0.1770 0.1992 0.8745
0.2687 0.3646 0.3646 0.5897 0.5897 0.4462 0.5159 0.5159 0.5628 0.5628
0.7076 0.7076 0.6468 0.6468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4238.18082751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.09799524
PAW double counting = 1788291.77679207 -1787884.82470563
entropy T*S EENTRO = 0.00194353
eigenvalues EBANDS = -930.61724672
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.96312184 eV
energy without entropy = 323.96117831 energy(sigma->0) = 323.96247400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) : 0.1442236E-01 (-0.5682835E-02)
number of electron 168.0000016 magnetization
augmentation part -0.3169902 magnetization
Broyden mixing:
rms(total) = 0.35425E+01 rms(broyden)= 0.35425E+01
rms(prec ) = 0.36684E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0565
2.6230 2.4195 2.4195 2.3541 2.3370 2.0336 2.0336 2.1089 2.0283 1.8474
1.8474 1.4704 1.1268 1.1268 1.2885 1.2885 0.1424 0.1424 0.5396 0.5396
0.0825 0.1474 0.1474 0.9472 0.8649 0.8649 0.5209 0.5209 0.2953 0.3600
0.3600 0.6247 0.6247 0.4604 0.5598 0.5598 0.7477 0.5321 0.6860 0.6356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4237.84091695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.03828051
PAW double counting = 1787245.16324762 -1786838.18767719
entropy T*S EENTRO = 0.00171195
eigenvalues EBANDS = -930.90627260
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.97754420 eV
energy without entropy = 323.97583225 energy(sigma->0) = 323.97697355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 1108
total energy-change (2. order) :-0.3442407E+01 (-0.7981957E+00)
number of electron 168.0000016 magnetization
augmentation part -0.1520800 magnetization
Broyden mixing:
rms(total) = 0.37695E+01 rms(broyden)= 0.37694E+01
rms(prec ) = 0.39811E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.6635 2.4539 2.4539 2.3586 2.3586 2.1989 2.0456 2.0456 2.0390 1.7796
1.7796 1.4934 1.4934 1.3472 0.1456 1.1376 1.1376 0.0301 0.0918 0.1415
0.1415 0.6080 0.6080 0.8168 0.8168 0.8768 0.8768 0.3259 0.3259 0.5592
0.5592 0.3733 0.3733 0.5511 0.5511 0.6358 0.6358 0.6912 0.6912 0.5692
0.6045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4232.50608178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.85633832
PAW double counting = 1814029.38311469 -1813622.48344668
entropy T*S EENTRO = -0.01329056
eigenvalues EBANDS = -938.41066719
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.53513766 eV
energy without entropy = 320.54842822 energy(sigma->0) = 320.53956785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.3550487E+01 (-0.2313613E+00)
number of electron 168.0000014 magnetization
augmentation part -0.0020033 magnetization
Broyden mixing:
rms(total) = 0.41747E+01 rms(broyden)= 0.41747E+01
rms(prec ) = 0.43723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0659
2.6677 2.4515 2.4515 2.3614 2.3614 2.2100 2.0399 2.0399 2.0205 1.7893
1.7893 1.7146 1.7146 1.2191 1.2191 1.0202 1.0202 1.0530 0.1261 0.1261
0.8027 0.8027 0.7431 0.7431 0.4920 0.4920 0.0912 0.1598 0.1598 0.4113
0.4113 0.2756 0.7788 0.3930 0.3930 0.6682 0.6682 0.5143 0.5143 0.6707
0.5781 0.6100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4228.97042077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.51973160
PAW double counting = 1822938.76741257 -1822531.74333764
entropy T*S EENTRO = -0.01669086
eigenvalues EBANDS = -945.28121530
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.98465045 eV
energy without entropy = 317.00134131 energy(sigma->0) = 316.99021407
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.5080228E+01 (-0.2380979E+00)
number of electron 168.0000011 magnetization
augmentation part 0.0482746 magnetization
Broyden mixing:
rms(total) = 0.43529E+01 rms(broyden)= 0.43529E+01
rms(prec ) = 0.45593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0662
2.6261 2.5594 2.3955 2.3955 2.3395 2.1650 2.0419 2.0419 1.9714 1.7212
1.7212 1.6498 1.6498 1.2691 1.2691 1.1251 1.1251 1.2119 0.1623 0.1623
0.8266 0.8266 0.5423 0.5423 0.0904 0.1626 0.1626 0.7367 0.7367 0.7862
0.7862 0.3018 0.3018 0.3718 0.3718 0.4850 0.4850 0.5241 0.5241 0.7340
0.6651 0.6651 0.6157
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4225.35887091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.60732141
PAW double counting = 1821815.82503505 -1821408.84610080
entropy T*S EENTRO = -0.00862469
eigenvalues EBANDS = -954.02350814
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 311.90442277 eV
energy without entropy = 311.91304745 energy(sigma->0) = 311.90729766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) :-0.1338422E+02 (-0.6082050E+00)
number of electron 168.0000010 magnetization
augmentation part 0.1544457 magnetization
Broyden mixing:
rms(total) = 0.49249E+01 rms(broyden)= 0.49248E+01
rms(prec ) = 0.51331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0784
2.7177 2.5822 2.4030 2.4030 2.3311 2.3311 2.0009 2.0009 2.0712 2.0712
1.7256 1.7256 1.3633 1.3633 1.3772 1.1779 1.1779 1.2112 0.1396 0.1396
0.9101 0.9101 0.8049 0.8049 0.0944 0.1357 0.1357 0.5757 0.5757 0.2236
0.7659 0.7659 0.3660 0.3660 0.7107 0.7107 0.4917 0.4917 0.4497 0.5299
0.5299 0.5846 0.5846 0.6195
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4221.47147286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.99912094
PAW double counting = 1764943.23089923 -1764536.31051624
entropy T*S EENTRO = -0.01634633
eigenvalues EBANDS = -971.62064966
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.52020594 eV
energy without entropy = 298.53655228 energy(sigma->0) = 298.52565472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.9612814E+01 (-0.5901509E+00)
number of electron 168.0000010 magnetization
augmentation part 0.1922476 magnetization
Broyden mixing:
rms(total) = 0.49688E+01 rms(broyden)= 0.49687E+01
rms(prec ) = 0.52155E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0781
2.5738 2.3748 2.3748 2.3682 2.3682 2.3801 2.0335 2.0335 2.1289 1.7489
1.6271 1.6271 1.5533 0.2343 0.2343 1.2855 1.2855 0.1130 0.1130 0.1053
0.9433 0.9433 0.1666 0.8369 0.8369 0.9012 0.6598 0.6598 0.8436 0.4442
0.4442 0.3634 0.3634 0.6977 0.6977 0.4115 0.6643 0.5716 0.5716 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4223.61224824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.43957390
PAW double counting = 1735675.54595586 -1735268.67071864
entropy T*S EENTRO = -0.03285187
eigenvalues EBANDS = -979.47149025
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.90739161 eV
energy without entropy = 288.94024348 energy(sigma->0) = 288.91834223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.2098937E+01 (-0.3993531E+00)
number of electron 168.0000009 magnetization
augmentation part 0.2254717 magnetization
Broyden mixing:
rms(total) = 0.51895E+01 rms(broyden)= 0.51894E+01
rms(prec ) = 0.55377E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0741
2.5629 2.5629 2.3627 2.3627 2.3007 2.3007 2.1636 1.9583 1.9583 1.7231
1.7231 1.6243 1.6243 0.4062 0.4062 1.4077 1.3122 0.9010 0.9010 0.9000
0.9000 0.1196 0.1196 0.1603 0.1603 0.8521 0.8521 0.2389 0.4166 0.4166
0.6262 0.6262 0.4419 0.4419 0.7004 0.7004 0.6620 0.6009 0.6009 0.4508
0.4862
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4229.40685235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.69830599
PAW double counting = 1713711.18340393 -1713304.17682183
entropy T*S EENTRO = -0.00259540
eigenvalues EBANDS = -976.19615640
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 286.80845480 eV
energy without entropy = 286.81105019 energy(sigma->0) = 286.80931993
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.7540539E+01 (-0.4646802E+00)
number of electron 168.0000006 magnetization
augmentation part 0.2233954 magnetization
Broyden mixing:
rms(total) = 0.59510E+01 rms(broyden)= 0.59510E+01
rms(prec ) = 0.61757E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0859
2.5250 2.5250 2.4137 2.4137 2.3391 2.3296 2.1912 1.9793 1.9793 1.6649
1.6649 1.6156 1.6156 1.3172 1.3172 1.3589 0.1830 0.1830 1.1538 0.9239
0.9239 1.0316 0.1173 0.1729 0.1729 0.6377 0.6377 0.4400 0.4400 0.8012
0.8012 0.2574 0.3387 0.3915 0.3915 0.5994 0.5994 0.6705 0.6705 0.5796
0.5796 0.6586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4235.87566563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.33402550
PAW double counting = 1722200.73921719 -1721793.71656328
entropy T*S EENTRO = -0.03457093
eigenvalues EBANDS = -977.88769746
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 279.26791624 eV
energy without entropy = 279.30248717 energy(sigma->0) = 279.27943989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.5892584E+01 (-0.3852371E+00)
number of electron 168.0000008 magnetization
augmentation part 0.2238182 magnetization
Broyden mixing:
rms(total) = 0.55264E+01 rms(broyden)= 0.55264E+01
rms(prec ) = 0.58596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.6320 2.6320 2.4353 2.3886 2.3886 2.2393 2.2393 2.1521 1.8216 1.8216
1.8206 1.6429 1.6429 1.5059 1.5059 1.4012 0.2052 0.2052 1.2042 0.1130
0.1572 0.1572 0.9241 0.9241 0.2696 0.2696 0.4360 0.4360 0.7073 0.7073
0.8355 0.8355 0.8125 0.8125 0.6868 0.6868 0.3930 0.3930 0.4413 0.5700
0.5700 0.6481 0.6481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4238.30103432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.91272365
PAW double counting = 1716883.59643030 -1716476.34203389
entropy T*S EENTRO = -0.00938322
eigenvalues EBANDS = -982.19054110
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.37533228 eV
energy without entropy = 273.38471550 energy(sigma->0) = 273.37846002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) :-0.1410548E+02 (-0.7834148E+00)
number of electron 168.0000009 magnetization
augmentation part 0.1821037 magnetization
Broyden mixing:
rms(total) = 0.63725E+01 rms(broyden)= 0.63725E+01
rms(prec ) = 0.66446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.6066 2.6066 2.3985 2.3985 2.4128 2.2224 2.2224 2.1647 1.7949 1.7949
1.8453 1.8453 1.6169 1.6169 1.4920 1.4920 1.2016 0.1567 0.1567 0.7843
0.7843 0.8635 0.8635 0.5350 0.5350 0.0885 0.2940 0.2940 0.1973 0.1973
0.1736 0.8608 0.8608 0.6988 0.6988 0.7449 0.7112 0.6695 0.5797 0.5797
0.4672 0.4672 0.3418 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4251.07032478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.83396739
PAW double counting = 1691587.91471870 -1691180.66280306
entropy T*S EENTRO = -0.05015599
eigenvalues EBANDS = -984.40471937
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.26985374 eV
energy without entropy = 259.32000973 energy(sigma->0) = 259.28657240
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.6479580E+01 (-0.2232973E+00)
number of electron 168.0000010 magnetization
augmentation part 0.1630789 magnetization
Broyden mixing:
rms(total) = 0.62715E+01 rms(broyden)= 0.62715E+01
rms(prec ) = 0.65760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1062
2.5797 2.5797 2.3724 2.2917 2.2917 2.1272 2.1272 1.9380 1.9380 1.8048
1.8048 1.7113 1.4753 1.4753 1.0176 1.0176 1.2733 0.9562 0.9562 1.0003
1.0003 0.6230 0.6230 0.0489 0.2973 0.2973 0.1219 0.6669 0.6669 0.6985
0.6985 0.7276 0.3248 0.3248 0.2328 0.5108 0.5108 0.3298 0.3298 0.4753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4254.81387828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.19723314
PAW double counting = 1693111.57495033 -1692704.34201281
entropy T*S EENTRO = -0.04565981
eigenvalues EBANDS = -987.48952930
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 252.79027414 eV
energy without entropy = 252.83593395 energy(sigma->0) = 252.80549408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 1036
total energy-change (2. order) : 0.2184140E+02 (-0.8710231E+00)
number of electron 168.0000014 magnetization
augmentation part -0.0430706 magnetization
Broyden mixing:
rms(total) = 0.64050E+01 rms(broyden)= 0.64050E+01
rms(prec ) = 0.66066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.5672 2.5672 2.3408 2.3408 2.3492 2.1206 2.1206 2.1374 1.9597 1.8506
1.8506 1.6864 1.6864 1.4781 1.4781 1.3548 1.1258 1.1258 0.8635 0.8635
0.0456 0.2476 0.2476 0.5909 0.5909 0.9302 0.1736 0.2187 0.2187 0.3755
0.3755 0.3184 0.4615 0.4615 0.7020 0.7020 0.5143 0.6395 0.6395 0.7741
0.6928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4269.62436957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.22870324
PAW double counting = 1604936.71603804 -1604529.55704902
entropy T*S EENTRO = 0.00644359
eigenvalues EBANDS = -950.84726228
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 274.63167485 eV
energy without entropy = 274.62523126 energy(sigma->0) = 274.62952699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.1085175E+01 (-0.2013366E+00)
number of electron 168.0000010 magnetization
augmentation part -0.0599402 magnetization
Broyden mixing:
rms(total) = 0.63529E+01 rms(broyden)= 0.63528E+01
rms(prec ) = 0.65723E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1090
2.5258 2.5258 2.1288 2.1288 2.4196 2.2840 2.2840 2.2296 2.2296 1.8436
1.8436 1.8004 1.8004 1.6165 1.3198 1.3198 1.3064 0.8770 0.8770 0.0063
0.9652 0.6036 0.6036 0.2144 0.2144 0.3552 0.3552 0.1612 0.2297 0.5849
0.5849 0.8349 0.7718 0.6781 0.6781 0.3141 0.4613 0.4613 0.6897 0.3845
0.5329 0.5329
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4272.83192790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.35912630
PAW double counting = 1576465.53971914 -1576058.37513367
entropy T*S EENTRO = 0.02038557
eigenvalues EBANDS = -948.87484036
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 273.54649993 eV
energy without entropy = 273.52611436 energy(sigma->0) = 273.53970474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3926781E+01 (-0.7254469E-01)
number of electron 168.0000010 magnetization
augmentation part -0.0435887 magnetization
Broyden mixing:
rms(total) = 0.64063E+01 rms(broyden)= 0.64063E+01
rms(prec ) = 0.66320E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1054
2.6337 2.4101 2.4101 2.1293 2.1293 2.4173 2.2542 2.2542 2.2889 1.9165
1.9165 1.8198 1.8198 1.6610 1.3748 1.2712 1.2712 0.8894 0.8894 0.5261
0.5261 1.0028 0.6750 0.6750 0.0466 0.1491 0.1491 0.3936 0.3936 0.1918
0.1918 0.8296 0.7935 0.3622 0.3622 0.3100 0.5220 0.5220 0.6426 0.6426
0.7043 0.5824 0.5824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.09811174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.57832180
PAW double counting = 1574743.95966532 -1574336.80909977
entropy T*S EENTRO = 0.01744991
eigenvalues EBANDS = -950.73767790
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.61971847 eV
energy without entropy = 269.60226856 energy(sigma->0) = 269.61390184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) : 0.3346419E+01 (-0.3816853E-01)
number of electron 168.0000010 magnetization
augmentation part -0.0586117 magnetization
Broyden mixing:
rms(total) = 0.63249E+01 rms(broyden)= 0.63249E+01
rms(prec ) = 0.65447E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1105
2.5331 2.5331 2.6313 2.1468 2.1468 2.4233 2.2469 2.2469 2.2839 1.7991
1.7991 1.8578 1.8578 1.7115 1.3952 1.2575 1.2575 0.9268 0.9268 0.8238
0.8238 0.6004 0.6004 0.9993 0.0319 0.2267 0.2267 0.1147 0.8389 0.7542
0.7542 0.7334 0.2015 0.6362 0.6362 0.4469 0.4469 0.5465 0.5465 0.5407
0.3516 0.3516 0.3235 0.3235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.52597135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.50995584
PAW double counting = 1572676.09578245 -1572268.96178964
entropy T*S EENTRO = 0.02032579
eigenvalues EBANDS = -946.88133634
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.96613759 eV
energy without entropy = 272.94581180 energy(sigma->0) = 272.95936233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) : 0.1253329E+02 (-0.3165390E+00)
number of electron 168.0000011 magnetization
augmentation part -0.0929258 magnetization
Broyden mixing:
rms(total) = 0.55225E+01 rms(broyden)= 0.55225E+01
rms(prec ) = 0.57445E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.4607 2.4607 2.5916 2.5916 2.0952 2.0952 2.2988 2.1539 2.1539 1.7725
1.7725 1.5834 1.5834 1.4526 1.4526 1.2437 1.0004 0.9018 0.9018 0.7191
0.7191 0.1518 0.1518 0.6980 0.6980 0.5346 0.5346 0.1125 0.2994 0.2994
0.2091 0.2522 0.5393 0.5393 0.3956 0.4848 0.4848 0.7518 0.6832 0.6832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4270.90074554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.06897017
PAW double counting = 1599514.99943569 -1599107.97366707
entropy T*S EENTRO = 0.01241099
eigenvalues EBANDS = -938.41614983
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.49942527 eV
energy without entropy = 285.48701428 energy(sigma->0) = 285.49528828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) : 0.4074632E+02 (-0.3648981E+01)
number of electron 168.0000014 magnetization
augmentation part -0.4398966 magnetization
Broyden mixing:
rms(total) = 0.51859E+01 rms(broyden)= 0.51858E+01
rms(prec ) = 0.52931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.6693 2.5528 2.4725 2.4725 2.3223 2.0885 2.0885 2.1478 2.1478 1.7583
1.7583 1.5947 1.5947 1.4735 1.4735 1.2946 0.8874 0.8874 1.0261 0.9117
0.9117 0.5966 0.5966 0.1527 0.1527 0.1462 0.1462 0.3329 0.3329 0.2162
0.5310 0.5310 0.6628 0.6628 0.7091 0.6467 0.3373 0.4902 0.4902 0.3958
0.4709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4281.79373297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.20222580
PAW double counting = 1636009.68242457 -1635602.86406592
entropy T*S EENTRO = -0.01676428
eigenvalues EBANDS = -885.67350883
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 326.24574922 eV
energy without entropy = 326.26251351 energy(sigma->0) = 326.25133732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2390001E+01 (-0.7155478E+00)
number of electron 168.0000012 magnetization
augmentation part -0.3904053 magnetization
Broyden mixing:
rms(total) = 0.47563E+01 rms(broyden)= 0.47563E+01
rms(prec ) = 0.48584E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0914
2.6675 2.4909 2.4909 2.4692 2.4692 2.0769 2.0769 2.1383 2.1383 1.7541
1.7541 1.5513 1.5513 1.4203 1.4203 1.3076 0.9251 0.9251 1.0360 0.9190
0.9190 0.6153 0.6153 0.1473 0.1473 0.7279 0.7279 0.1440 0.4082 0.4082
0.5519 0.5519 0.2171 0.2171 0.6830 0.6830 0.3701 0.3701 0.5053 0.5053
0.4017 0.3406
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4281.18413633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.39007401
PAW double counting = 1654395.14571916 -1653988.30451279
entropy T*S EENTRO = 0.02872625
eigenvalues EBANDS = -888.92929264
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.85574851 eV
energy without entropy = 323.82702226 energy(sigma->0) = 323.84617309
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.7550696E+00 (-0.4513600E-01)
number of electron 168.0000012 magnetization
augmentation part -0.4017517 magnetization
Broyden mixing:
rms(total) = 0.45490E+01 rms(broyden)= 0.45490E+01
rms(prec ) = 0.46485E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.6007 2.6007 2.5036 2.5036 2.5040 2.0596 2.0596 2.1919 2.1919 1.8253
1.8253 1.4595 1.4595 1.4532 1.4532 1.1126 1.1126 1.3009 0.8211 0.8211
0.1805 0.1805 1.0416 0.9490 0.9490 0.5909 0.5909 0.1411 0.2085 0.2085
0.3503 0.3503 0.4962 0.4962 0.6556 0.6556 0.7455 0.6343 0.6343 0.4956
0.4956 0.3466 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4280.68002850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.32727356
PAW double counting = 1668933.15671658 -1668526.24282718
entropy T*S EENTRO = 0.01668272
eigenvalues EBANDS = -890.18630911
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.10067892 eV
energy without entropy = 323.08399620 energy(sigma->0) = 323.09511802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) : 0.2370288E+01 (-0.8300683E-01)
number of electron 168.0000009 magnetization
augmentation part -0.3544254 magnetization
Broyden mixing:
rms(total) = 0.42027E+01 rms(broyden)= 0.42027E+01
rms(prec ) = 0.42909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.5260 2.5260 2.5947 2.4586 2.4586 2.2277 2.2277 2.0919 2.0919 1.8366
1.8366 1.5867 1.5867 1.5928 1.3446 1.3446 1.2935 0.9732 0.9732 0.9497
0.9497 1.0511 0.1811 0.1811 0.5968 0.5968 0.7914 0.7914 0.1436 0.2129
0.2129 0.3008 0.3008 0.4752 0.4752 0.7610 0.7267 0.7267 0.3567 0.3954
0.5890 0.5890 0.5167 0.5167
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4273.36183877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.59622106
PAW double counting = 1674005.54927528 -1673598.45681532
entropy T*S EENTRO = 0.00320453
eigenvalues EBANDS = -894.56825064
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.47096700 eV
energy without entropy = 325.46776247 energy(sigma->0) = 325.46989883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.9815274E+00 (-0.6326979E+00)
number of electron 168.0000002 magnetization
augmentation part -1.3199051 magnetization
Broyden mixing:
rms(total) = 0.42225E+01 rms(broyden)= 0.42215E+01
rms(prec ) = 0.45052E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0821
2.5946 2.5946 2.4690 2.4690 2.3974 2.2048 1.9802 1.9802 1.9041 1.3474
1.3474 1.4644 1.4644 1.4041 1.4041 1.3425 1.0727 1.0727 0.2494 0.2494
1.0746 0.0300 0.7628 0.7628 0.5131 0.5131 0.1787 0.2344 0.2344 0.3725
0.3725 0.4220 0.4220 0.5952 0.5952 0.4769 0.7467 0.6765 0.6765 0.6127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4277.92903400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.51410146
PAW double counting = 1671576.06436881 -1671168.92284708
entropy T*S EENTRO = -0.04008496
eigenvalues EBANDS = -890.90623549
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.48943958 eV
energy without entropy = 324.52952454 energy(sigma->0) = 324.50280124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.8915391E+01 (-0.1587720E+01)
number of electron 168.0000010 magnetization
augmentation part -0.3014232 magnetization
Broyden mixing:
rms(total) = 0.45547E+01 rms(broyden)= 0.45540E+01
rms(prec ) = 0.46909E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0833
2.6276 2.4921 2.4921 2.4876 2.4602 2.2146 2.0650 2.0650 1.8804 1.3732
1.3732 1.5428 1.5428 1.4393 1.4393 1.3282 1.0766 1.0766 1.1410 0.7746
0.7746 0.2994 0.2994 0.8274 0.8274 0.0335 0.4936 0.4936 0.1763 0.1763
0.1336 0.2192 0.2192 0.5617 0.5617 0.6076 0.6076 0.6776 0.6776 0.3815
0.4750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.58625834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.06492217
PAW double counting = 1664649.86910926 -1664242.76954257
entropy T*S EENTRO = 0.04255038
eigenvalues EBANDS = -902.75590333
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.57404842 eV
energy without entropy = 315.53149804 energy(sigma->0) = 315.55986496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 884
total energy-change (2. order) :-0.1053351E+01 (-0.1630169E+00)
number of electron 168.0000010 magnetization
augmentation part -0.2729979 magnetization
Broyden mixing:
rms(total) = 0.42452E+01 rms(broyden)= 0.42452E+01
rms(prec ) = 0.44000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.5944 2.5944 2.4111 2.4111 2.4948 2.4382 2.0553 2.0553 1.9333 1.8650
1.4274 1.4274 1.4512 1.4512 1.4231 1.2008 1.2008 1.2567 1.2567 0.3133
0.3133 0.0449 0.0449 0.8537 0.8537 0.2183 0.2183 0.2055 0.2055 0.5445
0.5445 0.6560 0.6560 0.8083 0.7921 0.6148 0.6148 0.6463 0.3678 0.5182
0.4764 0.4764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4274.50073788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.02909851
PAW double counting = 1667572.46812935 -1667165.37941567
entropy T*S EENTRO = 0.03216842
eigenvalues EBANDS = -904.83771589
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 314.52069769 eV
energy without entropy = 314.48852926 energy(sigma->0) = 314.50997488
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 1120
total energy-change (2. order) : 0.2325433E+01 (-0.1340997E-01)
number of electron 168.0000010 magnetization
augmentation part -0.2825890 magnetization
Broyden mixing:
rms(total) = 0.39651E+01 rms(broyden)= 0.39651E+01
rms(prec ) = 0.41240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0904
2.8817 2.5913 2.5429 2.3710 2.3710 2.2351 2.0580 2.0580 2.0746 1.8835
1.4409 1.4409 1.4751 1.4751 1.1603 1.1603 1.3754 1.2510 1.2510 0.9388
0.9388 0.5642 0.5642 0.3135 0.3135 0.8230 0.8230 0.0445 0.6795 0.6795
0.5911 0.5911 0.1227 0.2189 0.2189 0.2591 0.2591 0.4262 0.4262 0.6445
0.4241 0.4241 0.5030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4274.26640203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.94144426
PAW double counting = 1673531.15019178 -1673124.05416366
entropy T*S EENTRO = 0.03058280
eigenvalues EBANDS = -902.66469291
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.84613109 eV
energy without entropy = 316.81554829 energy(sigma->0) = 316.83593682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.6582030E+01 (-0.1518292E+00)
number of electron 168.0000010 magnetization
augmentation part -0.3665652 magnetization
Broyden mixing:
rms(total) = 0.36072E+01 rms(broyden)= 0.36071E+01
rms(prec ) = 0.37439E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
2.9151 2.5560 2.5560 2.4074 2.4074 2.1672 2.1040 2.1040 1.9449 1.8225
1.5753 1.5753 1.3545 1.3545 1.4187 1.4187 1.0514 1.0514 1.1949 1.0332
1.0332 0.3069 0.3069 0.5442 0.5442 0.0403 0.2677 0.2677 0.1843 0.2183
0.2183 0.8542 0.8542 0.7133 0.7133 0.6231 0.6231 0.4519 0.4519 0.6504
0.5000 0.5000 0.3791 0.3626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.93398808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.77092184
PAW double counting = 1679482.97713185 -1679075.89128052
entropy T*S EENTRO = 0.03245393
eigenvalues EBANDS = -894.23624857
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.42816131 eV
energy without entropy = 323.39570739 energy(sigma->0) = 323.41734334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) : 0.1985797E+01 (-0.9074479E-01)
number of electron 168.0000010 magnetization
augmentation part -0.4714115 magnetization
Broyden mixing:
rms(total) = 0.36279E+01 rms(broyden)= 0.36279E+01
rms(prec ) = 0.37391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
3.2992 2.3644 2.3644 2.4130 2.4130 2.2211 1.9852 1.9852 1.8758 1.7222
1.5173 1.5173 1.1642 1.1642 1.4084 1.2828 1.2828 0.9970 0.9970 1.0595
0.2799 0.2799 0.8083 0.8083 0.5305 0.5305 0.0442 0.7193 0.3958 0.3958
0.5369 0.5369 0.2026 0.2026 0.2933 0.3295 0.3295 0.6111 0.4882 0.4645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4277.13121801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.72697051
PAW double counting = 1675742.76010893 -1675335.67351565
entropy T*S EENTRO = 0.03300104
eigenvalues EBANDS = -891.01055955
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 325.41395812 eV
energy without entropy = 325.38095708 energy(sigma->0) = 325.40295777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.1530429E+01 (-0.6065586E-01)
number of electron 168.0000012 magnetization
augmentation part -0.4713252 magnetization
Broyden mixing:
rms(total) = 0.38326E+01 rms(broyden)= 0.38326E+01
rms(prec ) = 0.39491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
3.1076 2.4187 2.3018 2.2778 2.2778 2.1797 2.1797 1.9781 1.8890 1.6327
1.6327 1.7165 1.3553 1.3553 1.3116 1.0173 1.0173 1.0554 1.0554 1.0690
1.0690 0.3153 0.3153 0.7812 0.7812 0.8148 0.4848 0.4848 0.0518 0.5975
0.5975 0.3481 0.3481 0.2069 0.2069 0.2263 0.3066 0.3066 0.5946 0.4655
0.5246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4276.75666687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.82688384
PAW double counting = 1660602.39527409 -1660195.34479736
entropy T*S EENTRO = 0.02147487
eigenvalues EBANDS = -892.96781074
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.88352867 eV
energy without entropy = 323.86205381 energy(sigma->0) = 323.87637039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 1200
total energy-change (2. order) : 0.5390137E+01 (-0.1119802E+00)
number of electron 168.0000008 magnetization
augmentation part -0.7787528 magnetization
Broyden mixing:
rms(total) = 0.31799E+01 rms(broyden)= 0.31797E+01
rms(prec ) = 0.32730E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0790
3.0203 2.4050 2.2700 2.2700 2.2573 2.2573 2.1379 2.1379 1.8724 1.6645
1.6645 1.6659 1.3685 1.3685 1.1962 1.1962 1.3431 0.9240 0.9240 0.3264
0.3264 0.9974 0.9974 0.8882 0.8882 0.5230 0.5230 0.6845 0.6845 0.6185
0.6185 0.0435 0.4178 0.4178 0.2290 0.2290 0.1971 0.1971 0.3088 0.3088
0.4856 0.4630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.62160205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.47461526
PAW double counting = 1673203.32028285 -1672796.32489302
entropy T*S EENTRO = -0.00832522
eigenvalues EBANDS = -888.27558320
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 329.27366548 eV
energy without entropy = 329.28199070 energy(sigma->0) = 329.27644055
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.3946174E+00 (-0.3414475E+00)
number of electron 168.0000012 magnetization
augmentation part -0.5461294 magnetization
Broyden mixing:
rms(total) = 0.34903E+01 rms(broyden)= 0.34901E+01
rms(prec ) = 0.35976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0852
3.1133 2.1514 2.1514 2.4080 2.2831 2.2831 2.2442 2.2442 1.7604 1.7604
1.8388 1.8388 1.5223 1.2715 1.2715 1.2810 1.2810 1.1416 0.8658 0.8658
0.3015 0.3015 0.9550 0.9550 0.8656 0.8656 0.0393 0.5538 0.5538 0.2442
0.2442 0.1884 0.1884 0.6893 0.6893 0.5708 0.5708 0.3270 0.3270 0.4231
0.4231 0.3335 0.4773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4274.86783209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.42893506
PAW double counting = 1681152.01700580 -1680745.01156983
entropy T*S EENTRO = 0.02464356
eigenvalues EBANDS = -889.42130533
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 328.87904804 eV
energy without entropy = 328.85440447 energy(sigma->0) = 328.87083351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) : 0.1499472E+01 (-0.4836274E-01)
number of electron 168.0000007 magnetization
augmentation part -0.9857653 magnetization
Broyden mixing:
rms(total) = 0.32092E+01 rms(broyden)= 0.32085E+01
rms(prec ) = 0.33353E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0786
2.8922 2.4192 2.3763 2.3763 2.2411 2.2411 2.2518 1.9939 1.9939 1.6950
1.6950 1.7704 1.5112 1.5112 1.3726 1.3726 1.3378 1.3378 1.1505 0.2923
0.2923 0.0619 0.0619 0.8003 0.8003 0.8795 0.8795 0.8419 0.8419 0.5834
0.5834 0.1544 0.1544 0.6260 0.5713 0.5713 0.1999 0.2988 0.2988 0.4259
0.4259 0.4734 0.3997 0.3997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.85763758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.29612071
PAW double counting = 1692879.34460717 -1692472.35550978
entropy T*S EENTRO = 0.00709237
eigenvalues EBANDS = -886.76532417
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 330.37851957 eV
energy without entropy = 330.37142720 energy(sigma->0) = 330.37615544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.3113696E+05 (-0.2921443E+05)
number of electron 167.9863410 magnetization
augmentation part -1.6537020 magnetization
Broyden mixing:
rms(total) = 0.24896E+02 rms(broyden)= 0.24796E+02
rms(prec ) = 0.25255E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
2.4693 2.4693 2.4499 2.2059 2.2059 2.3071 2.1759 2.1759 1.8296 1.8296
1.5915 1.5915 1.5611 1.5611 1.2729 1.2729 0.9894 0.9894 0.0687 0.0098
0.0098 0.5367 0.5367 0.8809 0.7573 0.7573 0.6067 0.6067 0.1549 0.1549
0.2005 0.3706 0.3706 0.3250 0.3673 0.5141 0.5141 0.5972 0.5236 0.5236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4275.12604574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.28875397
PAW double counting = 1694826.54466779 -1694419.56572458
entropy T*S EENTRO = -0.03466097
eigenvalues EBANDS = -32024.40167171
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -30806.58551037 eV
energy without entropy = -30806.55084941 energy(sigma->0) = -30806.57395672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.3118686E+05 (-0.1170885E+04)
number of electron 168.0110130 magnetization
augmentation part -2.0744958 magnetization
Broyden mixing:
rms(total) = 0.83875E+01 rms(broyden)= 0.81981E+01
rms(prec ) = 0.84225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
2.4620 2.4620 2.4269 2.3434 2.1257 2.1257 2.1753 2.1753 1.8420 1.8420
1.5958 1.5958 1.4820 1.4820 1.2954 1.2954 0.9881 0.9881 0.0705 0.5210
0.5210 0.8829 0.0134 0.0134 0.0048 0.7470 0.7470 0.6199 0.6199 0.1633
0.1633 0.1955 0.3859 0.3859 0.3199 0.3678 0.5181 0.5181 0.6413 0.5185
0.5185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4308.09340431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.26078113
PAW double counting = 1779285.32792200 -1778878.53515474
entropy T*S EENTRO = 0.00828751
eigenvalues EBANDS = -811.39984797
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 380.27775447 eV
energy without entropy = 380.26946697 energy(sigma->0) = 380.27499197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8048871E+02 (-0.6620598E+02)
number of electron 168.0003821 magnetization
augmentation part -1.9186456 magnetization
Broyden mixing:
rms(total) = 0.41330E+01 rms(broyden)= 0.41179E+01
rms(prec ) = 0.45773E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0033
2.3308 2.3308 2.4114 2.4114 2.1460 2.1460 2.1335 2.1335 1.8935 1.8935
1.6431 1.6431 1.3698 1.3698 1.3677 1.3677 0.9947 0.9947 0.8932 0.7150
0.7150 0.4910 0.4910 0.0693 0.0100 0.0100 0.0409 0.0409 0.6650 0.6650
0.1763 0.1763 0.1990 0.5245 0.5245 0.3955 0.3955 0.3213 0.3620 0.6364
0.5210 0.5210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4302.34845451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.92353816
PAW double counting = 1774098.58860318 -1773691.76860314
entropy T*S EENTRO = -0.00800538
eigenvalues EBANDS = -892.30720154
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 299.78904763 eV
energy without entropy = 299.79705301 energy(sigma->0) = 299.79171609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 1124
total energy-change (2. order) :-0.1403611E+02 (-0.1206304E+02)
number of electron 168.0000781 magnetization
augmentation part -1.6079326 magnetization
Broyden mixing:
rms(total) = 0.41625E+01 rms(broyden)= 0.41616E+01
rms(prec ) = 0.46540E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9958
2.4211 2.4211 2.3333 2.3333 2.1385 2.1385 2.1503 2.1503 1.8528 1.8528
1.6286 1.6286 1.5459 1.5459 1.3721 1.2879 0.9508 0.9508 0.8139 0.8139
0.8312 0.5432 0.5432 0.6926 0.6926 0.0708 0.1894 0.1894 0.0099 0.0099
0.0398 0.1685 0.1685 0.1670 0.5072 0.5072 0.4080 0.4080 0.3190 0.3610
0.6150 0.5249 0.5249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4299.75859410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.34145400
PAW double counting = 1768775.42243799 -1768368.57851479
entropy T*S EENTRO = 0.01613124
eigenvalues EBANDS = -908.39914956
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 285.75293563 eV
energy without entropy = 285.73680439 energy(sigma->0) = 285.74755855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.1220726E+01 (-0.1555417E+01)
number of electron 168.0000800 magnetization
augmentation part -1.5454706 magnetization
Broyden mixing:
rms(total) = 0.47026E+01 rms(broyden)= 0.47026E+01
rms(prec ) = 0.51164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9948
2.4362 2.4362 2.3264 2.3264 2.1274 2.1274 2.1615 2.1615 1.8726 1.8726
1.6267 1.6267 1.5889 1.5889 1.3866 0.9672 0.9672 1.2368 0.7485 0.7485
0.8831 0.8831 0.2881 0.2881 0.0410 0.0169 0.0169 0.0541 0.0541 0.7189
0.7189 0.6383 0.6383 0.4970 0.4970 0.1888 0.1888 0.2046 0.4455 0.4455
0.3322 0.3586 0.5194 0.5194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4302.48028695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.65665414
PAW double counting = 1767838.80582856 -1767432.15693646
entropy T*S EENTRO = 0.00468981
eigenvalues EBANDS = -907.00691044
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 284.53220951 eV
energy without entropy = 284.52751970 energy(sigma->0) = 284.53064624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) : 0.4415537E+01 (-0.1669659E+00)
number of electron 168.0000119 magnetization
augmentation part -1.5660839 magnetization
Broyden mixing:
rms(total) = 0.45714E+01 rms(broyden)= 0.45714E+01
rms(prec ) = 0.49766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9667
2.2124 2.2124 2.4236 2.3170 2.3170 2.2703 1.9938 1.8267 1.8267 1.3352
1.3352 1.4012 1.4012 1.3499 1.2754 1.2754 1.1801 0.7931 0.7931 0.7177
0.7177 0.4499 0.4499 0.0293 0.0170 0.0170 0.2403 0.2403 0.0411 0.1096
0.1627 0.1853 0.5265 0.5265 0.3367 0.5429 0.5039 0.5039 0.4049 0.4049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4302.62883265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.67501880
PAW double counting = 1759908.23904575 -1759501.75026678
entropy T*S EENTRO = -0.02532930
eigenvalues EBANDS = -902.27106000
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.94774666 eV
energy without entropy = 288.97307596 energy(sigma->0) = 288.95618976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) :-0.5165258E+01 (-0.2836880E+00)
number of electron 168.0002697 magnetization
augmentation part -1.6097819 magnetization
Broyden mixing:
rms(total) = 0.49502E+01 rms(broyden)= 0.49502E+01
rms(prec ) = 0.53659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9860
2.3866 2.3866 2.3564 2.2652 2.2652 2.2393 1.8730 1.8730 1.9053 1.9053
1.8906 1.3190 1.3190 1.2189 1.2189 1.3357 1.2104 1.0457 0.6866 0.6866
0.6815 0.6815 0.5329 0.5329 0.0317 0.0158 0.0158 0.3179 0.3179 0.0885
0.0394 0.1935 0.1935 0.1789 0.5010 0.5010 0.3407 0.4153 0.4153 0.5221
0.5221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4305.62955456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.88970668
PAW double counting = 1763830.70864470 -1763424.44636791
entropy T*S EENTRO = 0.00569151
eigenvalues EBANDS = -904.45480258
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 283.78248869 eV
energy without entropy = 283.77679718 energy(sigma->0) = 283.78059152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) : 0.1071736E+02 (-0.1005552E+00)
number of electron 167.9999888 magnetization
augmentation part -1.5532273 magnetization
Broyden mixing:
rms(total) = 0.44498E+01 rms(broyden)= 0.44498E+01
rms(prec ) = 0.48489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9819
2.4965 2.3049 2.3049 2.2349 2.2349 2.2189 1.9786 1.9786 1.9319 1.9319
1.8211 1.3530 1.3530 1.2955 1.2955 1.3584 1.0599 1.0599 0.6011 0.6011
0.6687 0.6687 0.6912 0.6912 0.3813 0.3813 0.0319 0.0168 0.0168 0.0389
0.0964 0.1881 0.1881 0.1884 0.4953 0.4953 0.5446 0.5446 0.2884 0.3892
0.3892 0.4309
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4299.82183902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.59544616
PAW double counting = 1766077.83455241 -1765671.68374217
entropy T*S EENTRO = -0.00347368
eigenvalues EBANDS = -899.13026733
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 294.49984722 eV
energy without entropy = 294.50332090 energy(sigma->0) = 294.50100511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) : 0.8403734E+00 (-0.7413157E-01)
number of electron 168.0000448 magnetization
augmentation part -1.5309847 magnetization
Broyden mixing:
rms(total) = 0.42838E+01 rms(broyden)= 0.42837E+01
rms(prec ) = 0.46892E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9710
2.4650 2.2978 2.2978 2.0870 2.0870 2.3576 2.2481 1.8838 1.8838 1.8423
1.8423 1.3676 1.3676 1.2847 1.2847 1.2492 0.6948 0.6948 1.0593 1.0593
0.7038 0.7038 0.5380 0.5380 0.6328 0.6328 0.0377 0.0123 0.0123 0.0350
0.4891 0.4891 0.1361 0.1361 0.5460 0.5460 0.1803 0.1984 0.2774 0.3726
0.3726 0.4292 0.3783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4300.84575712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.85490491
PAW double counting = 1779111.52869074 -1778705.55734109
entropy T*S EENTRO = -0.04086811
eigenvalues EBANDS = -897.30857958
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 295.34022060 eV
energy without entropy = 295.38108871 energy(sigma->0) = 295.35384331
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) : 0.3573506E+01 (-0.2499306E-01)
number of electron 167.9999992 magnetization
augmentation part -1.5311198 magnetization
Broyden mixing:
rms(total) = 0.42713E+01 rms(broyden)= 0.42713E+01
rms(prec ) = 0.46497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9712
2.1647 2.1647 2.4755 2.3229 2.3229 2.2573 2.2249 1.8881 1.8881 1.8905
1.8905 1.3257 1.3257 1.3732 1.3732 0.9043 0.9043 1.2607 1.1022 0.9898
0.1183 0.1183 0.7219 0.7219 0.0037 0.0293 0.0293 0.5611 0.5611 0.1606
0.1606 0.1377 0.1822 0.6195 0.6195 0.4818 0.4818 0.5625 0.5625 0.3135
0.3624 0.3624 0.4378 0.3730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4299.99423744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.84228815
PAW double counting = 1774536.05882179 -1774130.13043086
entropy T*S EENTRO = -0.04044209
eigenvalues EBANDS = -894.53144373
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.91372667 eV
energy without entropy = 298.95416876 energy(sigma->0) = 298.92720737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) : 0.2222743E+01 (-0.1046308E-01)
number of electron 167.9999951 magnetization
augmentation part -1.5283268 magnetization
Broyden mixing:
rms(total) = 0.42307E+01 rms(broyden)= 0.42307E+01
rms(prec ) = 0.46059E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9550
2.5711 2.5711 2.1530 2.1530 2.2244 2.2244 1.9266 1.9266 1.7161 1.7161
1.2084 1.2084 1.2539 1.2539 1.2311 1.2311 1.1518 0.7288 0.7288 0.5301
0.5301 0.0423 0.0423 0.6200 0.6200 0.4261 0.4261 0.0031 0.0328 0.0716
0.5943 0.5172 0.5172 0.1705 0.2075 0.2075 0.2774 0.3650 0.3650 0.4534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4298.99226184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.84046743
PAW double counting = 1776542.59876247 -1776136.70264442
entropy T*S EENTRO = -0.04263211
eigenvalues EBANDS = -893.27439275
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 301.13646963 eV
energy without entropy = 301.17910174 energy(sigma->0) = 301.15068033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) : 0.5262180E+01 (-0.6058704E-01)
number of electron 168.0000226 magnetization
augmentation part -1.4974046 magnetization
Broyden mixing:
rms(total) = 0.39589E+01 rms(broyden)= 0.39588E+01
rms(prec ) = 0.43478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9491
2.6452 2.6452 2.4242 2.4242 2.1000 1.8717 1.8717 1.7927 1.7927 1.8039
1.1458 1.1458 1.2465 1.2465 1.2293 1.2293 0.9365 0.9365 0.0754 0.2468
0.2468 0.7199 0.7199 0.4829 0.4829 0.6281 0.6281 0.5907 0.5907 0.0028
0.0384 0.0775 0.0775 0.1119 0.1700 0.5118 0.5118 0.3683 0.3683 0.3084
0.4677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4295.82415398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.73482472
PAW double counting = 1783604.72503491 -1783198.82436909
entropy T*S EENTRO = -0.03572372
eigenvalues EBANDS = -891.08613382
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 306.39864987 eV
energy without entropy = 306.43437360 energy(sigma->0) = 306.41055778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) : 0.1031861E+01 (-0.2964878E-01)
number of electron 168.0000014 magnetization
augmentation part -1.4796846 magnetization
Broyden mixing:
rms(total) = 0.39912E+01 rms(broyden)= 0.39912E+01
rms(prec ) = 0.43882E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
2.5911 2.5911 2.5030 2.2664 2.2664 2.2713 1.8670 1.8670 1.1839 1.1839
1.6449 1.6449 1.2205 1.2205 1.3956 1.3956 1.1103 1.1103 0.8163 0.7121
0.7121 0.4905 0.4905 0.0526 0.6067 0.6067 0.3042 0.3042 0.0093 0.0026
0.0362 0.0778 0.5521 0.5521 0.4845 0.4845 0.3733 0.3733 0.3937 0.3091
0.1302 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4293.95166331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.69028501
PAW double counting = 1784952.70399964 -1784546.82520785
entropy T*S EENTRO = -0.00919446
eigenvalues EBANDS = -891.88687914
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.43051074 eV
energy without entropy = 307.43970520 energy(sigma->0) = 307.43357556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.4511680E-01 (-0.1617531E-02)
number of electron 168.0000023 magnetization
augmentation part -1.4783908 magnetization
Broyden mixing:
rms(total) = 0.40038E+01 rms(broyden)= 0.40038E+01
rms(prec ) = 0.44016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9433
2.4970 2.2927 2.2927 2.2623 2.2623 2.2227 1.9210 1.9210 1.6710 1.6710
1.4844 1.4844 1.2826 1.2826 1.0671 1.0671 1.1534 1.1534 0.2256 0.2256
0.8530 0.7138 0.7138 0.5191 0.5191 0.0031 0.0313 0.0313 0.0739 0.1233
0.3111 0.3111 0.1941 0.6022 0.6022 0.3838 0.3838 0.5449 0.5449 0.4696
0.4696 0.2998 0.4215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4293.79293880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.68558598
PAW double counting = 1784434.36095849 -1784028.48701784
entropy T*S EENTRO = -0.00466379
eigenvalues EBANDS = -892.08570097
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.38539394 eV
energy without entropy = 307.39005772 energy(sigma->0) = 307.38694853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) : 0.2175292E+01 (-0.4363293E-02)
number of electron 168.0000032 magnetization
augmentation part -1.4843847 magnetization
Broyden mixing:
rms(total) = 0.40324E+01 rms(broyden)= 0.40324E+01
rms(prec ) = 0.44188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9510
2.2691 2.2691 2.4839 2.4839 2.4023 2.1376 1.9983 1.9983 1.7248 1.7248
1.4184 1.4184 1.3466 1.3466 0.9877 0.9877 1.1749 1.1749 0.4487 0.4487
0.8878 0.1008 0.5626 0.5626 0.7264 0.7264 0.0031 0.0378 0.0638 0.0638
0.6092 0.6092 0.1239 0.4339 0.4339 0.3487 0.3487 0.2263 0.2766 0.5597
0.5597 0.4529 0.4529 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4292.29700631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.63246850
PAW double counting = 1780538.70502178 -1780132.81493022
entropy T*S EENTRO = -0.00548954
eigenvalues EBANDS = -891.36854912
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 309.56068593 eV
energy without entropy = 309.56617548 energy(sigma->0) = 309.56251578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3697112E+01 (-0.8655365E-02)
number of electron 168.0000005 magnetization
augmentation part -1.4903446 magnetization
Broyden mixing:
rms(total) = 0.40984E+01 rms(broyden)= 0.40984E+01
rms(prec ) = 0.44888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9474
2.3130 2.3130 2.4624 2.4362 2.2552 2.2552 2.0641 1.6846 1.6846 1.2403
1.2403 1.2693 1.2693 1.2997 1.1226 1.1226 1.1134 0.7185 0.7185 0.4663
0.4663 0.5775 0.5775 0.6325 0.6325 0.5808 0.5808 0.5601 0.2483 0.2483
0.0013 0.0034 0.0319 0.1028 0.1028 0.3214 0.3214 0.2198 0.3192 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4295.43331047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.76203947
PAW double counting = 1779069.86529728 -1778663.99918463
entropy T*S EENTRO = -0.01367557
eigenvalues EBANDS = -892.02676254
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 305.86357440 eV
energy without entropy = 305.87724997 energy(sigma->0) = 305.86813293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 1128
total energy-change (2. order) : 0.1013964E+02 (-0.9023375E-01)
number of electron 168.0000306 magnetization
augmentation part -1.4769714 magnetization
Broyden mixing:
rms(total) = 0.38774E+01 rms(broyden)= 0.38774E+01
rms(prec ) = 0.42745E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
2.3731 2.3731 2.5292 2.4086 2.2440 2.2440 2.0774 1.6358 1.6358 1.2062
1.2062 1.3189 1.3189 1.1374 1.1374 0.9680 0.9680 0.6391 0.6391 0.6305
0.6305 0.7413 0.6848 0.6220 0.6220 0.3100 0.3100 0.5839 0.5839 0.0049
0.0096 0.0378 0.1201 0.1201 0.3646 0.3646 0.1841 0.3664 0.3664 0.3030
0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4287.42031307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.42501785
PAW double counting = 1786435.91757357 -1786030.01376670
entropy T*S EENTRO = 0.01811508
eigenvalues EBANDS = -889.63257904
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 316.00321854 eV
energy without entropy = 315.98510346 energy(sigma->0) = 315.99718018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) :-0.4617062E+05 (-0.3356260E+05)
number of electron 175.5456104 magnetization
augmentation part -3.8821899 magnetization
Broyden mixing:
rms(total) = 0.90229E+02 rms(broyden)= 0.90131E+02
rms(prec ) = 0.90385E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9117
2.2711 2.2711 2.5176 2.4056 2.3572 2.3572 2.0538 1.6491 1.6491 1.1814
1.1814 1.2994 1.2994 1.1382 1.1382 0.9621 0.9621 0.6575 0.6575 0.7847
0.6668 0.6668 0.3145 0.3145 0.6703 0.5795 0.5795 0.5838 0.5838 0.0004
0.0044 0.0092 0.0378 0.1188 0.1188 0.1867 0.3375 0.3375 0.3855 0.3855
0.3073 0.3073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4285.61715216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.27024646
PAW double counting = 1787014.83936746 -1786608.84327221
entropy T*S EENTRO = -0.00597535
eigenvalues EBANDS = -47061.96614227
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45854.61375721 eV
energy without entropy = -45854.60778186 energy(sigma->0) = -45854.61176543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 183) ---------------------------------------
eigenvalue-minimisations : 1268
total energy-change (2. order) : 0.4319766E+05 (-0.3159392E+04)
number of electron 180.9757169 magnetization
augmentation part -3.6042455 magnetization
Broyden mixing:
rms(total) = 0.25194E+02 rms(broyden)= 0.24968E+02
rms(prec ) = 0.25061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
2.3932 2.3932 2.5357 2.4033 2.2091 2.2091 2.1166 1.5890 1.5890 1.5102
1.1609 1.1609 1.2438 1.1099 1.1099 0.9311 0.9311 0.6538 0.6538 0.8544
0.6525 0.6525 0.5907 0.5907 0.6170 0.6170 0.5932 0.3160 0.3160 0.3026
0.3026 0.3624 0.3624 0.3337 0.3337 0.1576 0.1576 0.0997 0.0387 0.0073
0.0065 0.0065 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4290.66390766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 100.59536896
PAW double counting = 1787008.18077221 -1786602.17590448
entropy T*S EENTRO = 0.00733511
eigenvalues EBANDS = -3889.60889174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2656.95605674 eV
energy without entropy = -2656.96339185 energy(sigma->0) = -2656.95850178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 184) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) : 0.1652132E+04 (-0.2157856E+03)
number of electron 187.0320330 magnetization
augmentation part -4.7188327 magnetization
Broyden mixing:
rms(total) = 0.17038E+02 rms(broyden)= 0.17023E+02
rms(prec ) = 0.17194E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8695
2.5521 2.4002 2.4002 2.4051 2.2017 2.2017 2.1241 1.5596 1.5418 1.5418
1.1484 1.1484 1.2440 1.1355 1.1355 0.9187 0.9187 0.8819 0.6519 0.6519
0.6466 0.6466 0.6090 0.6090 0.6221 0.6221 0.5774 0.3211 0.3211 0.3059
0.3059 0.3846 0.3334 0.3334 0.3363 0.1648 0.1648 0.0574 0.0461 0.0461
0.0152 0.0189 0.0048 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4298.25041760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.15802407
PAW double counting = 1828557.75335845 -1828151.40786591
entropy T*S EENTRO = -0.01572199
eigenvalues EBANDS = -2230.77063201
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1004.82408413 eV
energy without entropy = -1004.80836214 energy(sigma->0) = -1004.81884347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 185) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) : 0.2882995E+03 ( 0.2074465E+02)
number of electron 177.3581069 magnetization
augmentation part -4.4408646 magnetization
Broyden mixing:
rms(total) = 0.81000E+01 rms(broyden)= 0.80929E+01
rms(prec ) = 0.83193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8227
2.5534 2.4758 2.4758 2.1165 2.1165 1.8457 1.8457 1.6230 1.6230 1.2010
1.2010 1.0170 1.0170 0.8414 0.8414 0.8563 0.8563 0.6627 0.6627 0.3309
0.3309 0.5058 0.5058 0.5187 0.4805 0.4805 0.2857 0.2857 0.3421 0.2861
0.2861 0.1562 0.0408 0.0408 0.0776 0.0776 0.0289 0.0063 0.0063 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4311.04000369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.77054268
PAW double counting = 1837938.27888587 -1837531.68306512
entropy T*S EENTRO = -0.00534750
eigenvalues EBANDS = -1943.55476973
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -716.52458663 eV
energy without entropy = -716.51923913 energy(sigma->0) = -716.52280413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 186) ---------------------------------------
eigenvalue-minimisations : 1156
total energy-change (2. order) :-0.6510074E+03 (-0.3649632E+02)
number of electron 170.5463931 magnetization
augmentation part -3.6706194 magnetization
Broyden mixing:
rms(total) = 0.61285E+01 rms(broyden)= 0.61245E+01
rms(prec ) = 0.65495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8103
2.6303 2.4769 2.4769 2.1086 2.1086 1.8178 1.8178 1.6890 1.6890 1.1844
1.1844 1.0154 1.0154 0.8677 0.8677 0.8095 0.8095 0.6466 0.6466 0.3563
0.3563 0.5041 0.5041 0.5108 0.5108 0.4931 0.3030 0.3030 0.3315 0.3315
0.0860 0.0860 0.1766 0.1766 0.1084 0.1084 0.0450 0.0450 0.0198 0.0006
0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4311.95726360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 92.24653398
PAW double counting = 1798123.75707609 -1797716.76902181
entropy T*S EENTRO = -0.00440768
eigenvalues EBANDS = -2571.51410306
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1367.53201522 eV
energy without entropy = -1367.52760755 energy(sigma->0) = -1367.53054600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 187) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.2411554E+05 (-0.1396128E+03)
number of electron 164.6885444 magnetization
augmentation part -4.2758908 magnetization
Broyden mixing:
rms(total) = 0.67849E+01 rms(broyden)= 0.67803E+01
rms(prec ) = 0.70331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7970
2.6315 2.4874 2.4874 2.0767 2.0767 1.8270 1.8270 1.7176 1.7176 1.1382
1.1382 1.0362 1.0362 0.8514 0.8514 0.8075 0.8075 0.6346 0.6346 0.1824
0.1824 0.5326 0.5326 0.4914 0.4914 0.3472 0.3472 0.4676 0.3678 0.3678
0.3208 0.3208 0.1837 0.1529 0.1222 0.1222 0.0627 0.0627 0.0278 0.0029
0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4298.84608755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.29075950
PAW double counting = 1789989.12897729 -1789581.89882259
entropy T*S EENTRO = -0.00058223
eigenvalues EBANDS = -26684.45524178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -25483.07182649 eV
energy without entropy = -25483.07124426 energy(sigma->0) = -25483.07163241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 188) ---------------------------------------
eigenvalue-minimisations : 1140
total energy-change (2. order) : 0.1709984E+05 (-0.2023148E+03)
number of electron 170.1805874 magnetization
augmentation part -5.7979993 magnetization
Broyden mixing:
rms(total) = 0.77009E+01 rms(broyden)= 0.76981E+01
rms(prec ) = 0.81383E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7811
2.6625 2.4572 2.4572 2.0959 2.0959 1.8106 1.8106 1.7078 1.7078 1.1408
1.1408 1.0284 1.0284 0.8877 0.8877 0.7771 0.7771 0.6159 0.6159 0.2381
0.2381 0.3700 0.3700 0.5445 0.5445 0.4918 0.4918 0.4656 0.3484 0.3484
0.3251 0.3251 0.1683 0.1683 0.1222 0.1222 0.0708 0.0708 0.0152 0.0152
0.0265 0.0006 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4298.91768139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 63.92603323
PAW double counting = 1790387.81679629 -1789980.60817792
entropy T*S EENTRO = -0.01097682
eigenvalues EBANDS = -9572.14671607
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -8383.23155183 eV
energy without entropy = -8383.22057501 energy(sigma->0) = -8383.22789289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 189) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) : 0.2877571E+04 (-0.2212972E+03)
number of electron 169.7487538 magnetization
augmentation part -6.3906259 magnetization
Broyden mixing:
rms(total) = 0.16212E+02 rms(broyden)= 0.16212E+02
rms(prec ) = 0.16372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7618
2.7107 2.3826 2.3826 2.1285 2.1285 1.8111 1.8111 1.7060 1.7060 1.1185
1.1185 1.0097 1.0097 0.8903 0.8903 0.7824 0.7824 0.2372 0.2372 0.6240
0.6240 0.3615 0.3615 0.5537 0.5537 0.4881 0.4881 0.4621 0.3391 0.3391
0.3308 0.3308 0.1662 0.1662 0.1247 0.1247 0.0722 0.0722 0.0274 0.0274
0.0305 0.0087 0.0001 0.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4295.99563778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.42815813
PAW double counting = 1798218.31333633 -1797811.26206165
entropy T*S EENTRO = -0.03732355
eigenvalues EBANDS = -6708.81582997
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5505.66018766 eV
energy without entropy = -5505.62286411 energy(sigma->0) = -5505.64774648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 190) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.1174345E+05 (-0.2079188E+03)
number of electron 169.8039434 magnetization
augmentation part -6.6400873 magnetization
Broyden mixing:
rms(total) = 0.19530E+02 rms(broyden)= 0.19530E+02
rms(prec ) = 0.19695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7085
2.5959 2.0692 2.0692 2.1788 2.0148 2.0148 1.5657 1.5657 1.1006 1.1006
1.0381 0.8779 0.8779 0.6851 0.6851 0.4253 0.4253 0.5737 0.5737 0.5280
0.4552 0.4552 0.2379 0.2379 0.3767 0.3767 0.3059 0.2762 0.1652 0.0985
0.0985 0.0776 0.0776 0.0260 0.0260 0.0262 0.0262 0.0282 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4298.10212814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.61634479
PAW double counting = 1798250.13907750 -1797843.15375615
entropy T*S EENTRO = -0.01507898
eigenvalues EBANDS = -18449.30598381
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -17249.11235394 eV
energy without entropy = -17249.09727496 energy(sigma->0) = -17249.10732761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 191) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) : 0.1283556E+05 (-0.1817563E+03)
number of electron 170.4508010 magnetization
augmentation part -7.9130937 magnetization
Broyden mixing:
rms(total) = 0.28166E+02 rms(broyden)= 0.28166E+02
rms(prec ) = 0.28306E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6932
2.5827 2.1222 2.1222 2.1668 2.0218 2.0218 1.5701 1.5701 1.0752 1.0752
1.0539 0.8582 0.8582 0.6858 0.6858 0.4046 0.4046 0.5960 0.5691 0.5691
0.2239 0.2239 0.4397 0.4397 0.3843 0.3843 0.2977 0.2977 0.1494 0.0898
0.0898 0.1020 0.1020 0.0383 0.0383 0.0277 0.0277 0.0326 0.0153 0.0006
0.0032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4304.80926219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.95588115
PAW double counting = 1782957.90750307 -1782550.78852424
entropy T*S EENTRO = -0.01296698
eigenvalues EBANDS = -5607.51574902
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4413.55394737 eV
energy without entropy = -4413.54098039 energy(sigma->0) = -4413.54962504
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 192) ---------------------------------------
eigenvalue-minimisations : 1236
total energy-change (2. order) :-0.1199802E+04 (-0.2522086E+03)
number of electron 161.2538379 magnetization
augmentation part -7.7002419 magnetization
Broyden mixing:
rms(total) = 0.23166E+02 rms(broyden)= 0.23164E+02
rms(prec ) = 0.23313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
2.5826 2.0860 2.0860 2.1662 2.0127 2.0127 1.6038 1.6038 1.0761 1.0761
1.0817 0.8296 0.8296 0.6847 0.6847 0.4025 0.4025 0.5901 0.5743 0.5743
0.2234 0.2234 0.4486 0.4486 0.3716 0.3716 0.3251 0.2723 0.1501 0.0896
0.0896 0.0998 0.0998 0.0380 0.0380 0.0221 0.0291 0.0291 0.0347 0.0172
0.0007 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4304.63547886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.39082351
PAW double counting = 1781454.53161643 -1781047.28852601
entropy T*S EENTRO = 0.01540817
eigenvalues EBANDS = -6809.07869737
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5613.35568326 eV
energy without entropy = -5613.37109143 energy(sigma->0) = -5613.36081932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 193) ---------------------------------------
eigenvalue-minimisations : 1208
total energy-change (2. order) : 0.2574217E+04 (-0.5525018E+03)
number of electron 155.6234541 magnetization
augmentation part -9.0857192 magnetization
Broyden mixing:
rms(total) = 0.18404E+02 rms(broyden)= 0.18403E+02
rms(prec ) = 0.18649E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6622
2.5795 2.0874 2.0874 2.1652 2.0131 2.0131 1.6130 1.6130 1.0687 1.0687
1.0730 0.7975 0.7975 0.6857 0.6857 0.7002 0.4304 0.4304 0.5528 0.5528
0.2444 0.2444 0.4481 0.4481 0.3679 0.3679 0.3291 0.2680 0.1523 0.0873
0.0873 0.0983 0.0983 0.0292 0.0292 0.0292 0.0292 0.0222 0.0222 0.0352
0.0179 0.0007 0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4303.22909800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.45236704
PAW double counting = 1782548.07950461 -1782140.80654940
entropy T*S EENTRO = -0.01487198
eigenvalues EBANDS = -4217.32873213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3039.13820902 eV
energy without entropy = -3039.12333704 energy(sigma->0) = -3039.13325169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 194) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.9885478E+05 (-0.3773963E+03)
number of electron 168.2841249 magnetization
augmentation part -10.6503930 magnetization
Broyden mixing:
rms(total) = 0.25378E+02 rms(broyden)= 0.25374E+02
rms(prec ) = 0.25721E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6513
2.5518 2.0799 2.0799 2.1598 2.0344 2.0344 1.6149 1.6149 1.0919 1.0919
1.0658 0.7794 0.7794 0.7996 0.6816 0.6816 0.5028 0.5028 0.5548 0.5548
0.2394 0.2394 0.4107 0.4107 0.3585 0.3585 0.3486 0.2774 0.1512 0.0984
0.0984 0.0969 0.0731 0.0296 0.0296 0.0281 0.0281 0.0201 0.0240 0.0240
0.0356 0.0198 0.0009 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4300.90284910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 47.06289223
PAW double counting = 1785788.43437878 -1785381.16802213
entropy T*S EENTRO = -0.01037957
eigenvalues EBANDS = -103064.04334344
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101893.91815237 eV
energy without entropy = -101893.90777280 energy(sigma->0) = -101893.91469251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 195) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) : 0.9928490E+05 (-0.3969691E+03)
number of electron 166.3381126 magnetization
augmentation part -10.9720709 magnetization
Broyden mixing:
rms(total) = 0.29219E+02 rms(broyden)= 0.29217E+02
rms(prec ) = 0.29439E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5891
2.4937 2.4937 2.4952 1.8072 1.8072 1.4060 1.4060 1.1614 0.7778 0.7778
0.7754 0.7754 0.6585 0.6585 0.4540 0.4540 0.4372 0.4372 0.2371 0.2371
0.3942 0.3647 0.2440 0.1659 0.1339 0.0868 0.0868 0.0821 0.0405 0.0405
0.0373 0.0243 0.0249 0.0249 0.0184 0.0184 0.0181 0.0006 0.0043 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4296.76547290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.59506178
PAW double counting = 1795266.47587921 -1794859.25178465
entropy T*S EENTRO = 0.00111407
eigenvalues EBANDS = -3807.77982682
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2609.01585847 eV
energy without entropy = -2609.01697253 energy(sigma->0) = -2609.01622982
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 196) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.1738302E+05 (-0.2146399E+03)
number of electron 157.5085052 magnetization
augmentation part -9.8884602 magnetization
Broyden mixing:
rms(total) = 0.16722E+02 rms(broyden)= 0.16718E+02
rms(prec ) = 0.16982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5750
2.4742 2.4742 2.5117 1.8106 1.8106 1.4176 1.4176 1.1529 0.7669 0.7669
0.7800 0.7800 0.6599 0.6599 0.4563 0.4563 0.4347 0.4347 0.2380 0.2380
0.4071 0.3689 0.2329 0.1748 0.1249 0.0876 0.0876 0.0760 0.0429 0.0429
0.0373 0.0248 0.0241 0.0241 0.0223 0.0186 0.0186 0.0077 0.0077 0.0007
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4287.50098969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.80294280
PAW double counting = 1781537.02479361 -1781129.94386891
entropy T*S EENTRO = 0.00078248
eigenvalues EBANDS = -21196.13212527
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -19992.03929412 eV
energy without entropy = -19992.04007660 energy(sigma->0) = -19992.03955495
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 197) ---------------------------------------
eigenvalue-minimisations : 1316
total energy-change (2. order) :-0.2027555E+05 (-0.2830002E+04)
number of electron 163.2538804 magnetization
augmentation part -11.7106579 magnetization
Broyden mixing:
rms(total) = 0.22072E+02 rms(broyden)= 0.22070E+02
rms(prec ) = 0.22369E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5601
2.3951 2.3951 2.4239 1.8653 1.8653 1.4243 1.4243 1.1821 0.7606 0.7606
0.7851 0.7851 0.6516 0.6516 0.4665 0.4665 0.4282 0.4282 0.4332 0.3616
0.2318 0.2318 0.2583 0.1410 0.1381 0.0881 0.0881 0.0811 0.0418 0.0418
0.0380 0.0305 0.0305 0.0234 0.0205 0.0205 0.0210 0.0195 0.0195 0.0006
0.0028 0.0028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4287.18787049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 50.34748929
PAW double counting = 1775333.41616159 -1774926.03390629
entropy T*S EENTRO = -0.03183951
eigenvalues EBANDS = -41454.81128093
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40267.59207549 eV
energy without entropy = -40267.56023597 energy(sigma->0) = -40267.58146232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 198) ---------------------------------------
eigenvalue-minimisations : 1320
total energy-change (2. order) :-0.1438172E+05 (-0.4168213E+05)
number of electron 159.3712645 magnetization
augmentation part -11.5592844 magnetization
Broyden mixing:
rms(total) = 0.16731E+02 rms(broyden)= 0.16730E+02
rms(prec ) = 0.17075E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5463
2.4069 2.3428 2.3428 1.9169 1.9169 1.4150 1.4150 1.1968 0.7607 0.7607
0.7955 0.7719 0.6555 0.6555 0.4580 0.4580 0.4399 0.4399 0.4451 0.2317
0.2317 0.3247 0.2561 0.1544 0.1326 0.0872 0.0872 0.0804 0.0419 0.0419
0.0375 0.0302 0.0302 0.0235 0.0203 0.0203 0.0210 0.0195 0.0195 0.0030
0.0030 0.0006 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4286.58169060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 61.31825066
PAW double counting = 1775641.12685792 -1775233.77548487
entropy T*S EENTRO = -0.01343834
eigenvalues EBANDS = -55848.09839889
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54649.31473326 eV
energy without entropy = -54649.30129492 energy(sigma->0) = -54649.31025382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 199) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.7324903E+06 (-0.7787786E+06)
number of electron 154.4915710 magnetization
augmentation part -11.4736311 magnetization
Broyden mixing:
rms(total) = 0.14129E+02 rms(broyden)= 0.14128E+02
rms(prec ) = 0.14741E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
2.4143 2.3428 2.3428 1.9189 1.9189 1.4164 1.4164 1.1936 0.7607 0.7607
0.7852 0.7852 0.6639 0.6639 0.4530 0.4530 0.4405 0.4405 0.4455 0.2318
0.2318 0.3257 0.2322 0.1594 0.1325 0.0867 0.0867 0.0879 0.0415 0.0415
0.0310 0.0310 0.0374 0.0236 0.0203 0.0203 0.0215 0.0208 0.0208 0.0030
0.0030 0.0006 0.0011 0.0011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4286.55082383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 53.97766870
PAW double counting = 1775690.06364941 -1775282.71023398
entropy T*S EENTRO = -0.02406351
eigenvalues EBANDS = -788331.12363432
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -787139.65826667 eV
energy without entropy = -787139.63420317 energy(sigma->0) = -787139.65024551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 200) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.7631857E+06 (-0.1017984E+04)
number of electron 154.4915710 magnetization
augmentation part -11.4736311 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = -2010.92475291
-Hartree energ DENC = -4286.54986196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 45.10198708
PAW double counting = 1775692.93579655 -1775285.58243040
entropy T*S EENTRO = 0.01043740
eigenvalues EBANDS = -25136.59606879
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -23953.97096926 eV
energy without entropy = -23953.98140666 energy(sigma->0) = -23953.97444839
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7167
(the norm of the test charge is 1.0000)
1 -89.2354 2 -89.6058 3-105.7122 4-126.5580 5 -90.0993
6 -95.8582 7 -88.7264 8 -94.5540 9-106.2215 10 -88.9335
11 -89.2066 12 -89.6245 13 -88.7216 14 -87.9662 15-106.7873
16 -88.8881 17 -89.0319 18 -88.9693 19 -88.7076 20-142.1776
21 -90.1731 22 -89.0088 23 -94.4247 24 -89.3476 25 -88.7222
26 -75.7218 27 -72.8635 28 -75.0554 29 -75.9842 30 -74.4318
31 -68.5621 32 -77.4283 33 -74.3987 34 -54.9876 35 -36.3237
36 -36.7114 37 -35.9309 38 -36.5519 39 -40.8278 40 -39.6268
41 -38.0355 42 -36.1757 43 -37.9556 44 -75.7573
E-fermi : 1.6656 XC(G=0): -6.0564 alpha+bet : -6.6644
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 -4780.8609 2.00000
3 -1332.5902 2.00000
4 -1195.6595 2.00000
5 -767.3667 2.00000
6 -723.3904 2.00000
7 -394.4282 2.00000
8 -350.0239 2.00000
9 -199.9244 2.00000
10 -169.4827 2.00000
11 -116.1113 2.00000
12 -68.7658 2.00000
13 -66.0074 2.00000
14 -61.2980 2.00000
15 -42.0967 2.00000
16 -35.8339 2.00000
17 -31.5484 2.00000
18 -27.6093 2.00000
19 -23.4756 2.00000
20 -21.7564 2.00000
21 -20.0866 2.00000
22 -17.5063 2.00000
23 -16.6671 2.00000
24 -15.2616 2.00000
25 -13.9675 2.00000
26 -12.8741 2.00000
27 -12.4413 2.00000
28 -10.8730 2.00000
29 -10.3948 2.00000
30 -9.8530 2.00000
31 -9.0579 2.00000
32 -8.7541 2.00000
33 -8.5573 2.00000
34 -8.3003 2.00000
35 -8.2025 2.00000
36 -7.0411 2.00000
37 -6.6640 2.00000
38 -6.3990 2.00000
39 -6.2087 2.00000
40 -5.6763 2.00000
41 -5.4494 2.00000
42 -4.9177 2.00000
43 -4.5154 2.00000
44 -4.1053 2.00000
45 -3.7762 2.00000
46 -3.6003 2.00000
47 -3.3267 2.00000
48 -3.0950 2.00000
49 -3.0120 2.00000
50 -2.6566 2.00000
51 -2.3365 2.00000
52 -2.2183 2.00000
53 -2.0125 2.00000
54 -1.6825 2.00000
55 -1.5661 2.00000
56 -1.3110 2.00000
57 -1.2917 2.00000
58 -1.1032 2.00000
59 -0.9637 2.00000
60 -0.8890 2.00000
61 -0.7117 2.00000
62 -0.5874 2.00000
63 -0.4704 2.00000
64 -0.1896 2.00000
65 -0.1316 2.00000
66 -0.0647 2.00000
67 0.0045 2.00000
68 0.1395 2.00000
69 0.2044 2.00000
70 0.4275 2.00000
71 0.5370 2.00000
72 0.6845 2.00000
73 0.8000 2.00000
74 0.9864 2.00002
75 1.3210 2.03510
76 1.4592 2.05631
77 1.8356 -0.00346
78 2.1332 -0.00464
79 2.4853 -0.00000
80 2.6671 -0.00000
81 2.9832 -0.00000
82 3.3260 -0.00000
83 3.9951 -0.00000
84 4.5552 -0.00000
85 5.3475 -0.00000
86 6.6553 -0.00000
87 6.7409 -0.00000
88 7.5950 0.00000
89 9.2524 0.00000
90 10.0018 0.00000
91 10.2572 0.00000
92 11.1107 0.00000
93 14.2586 0.00000
94 15.3101 0.00000
95 18.5303 0.00000
96 20.3186 0.00000
97 26.0607 0.00000
98 29.0344 0.00000
99 35.4138 0.00000
100 45.8912 0.00000
101 56.7030 0.00000
102 144.1494 0.00000
103 183.5632 0.00000
104 354.2217 0.00000
105 995.5741 0.00000
106 1179.7592 0.00000
107 4418.9846 0.00000
108 17039.4934 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 ********** 2.00000
2 -1965.2255 2.00000
3 -1116.9718 2.00000
4 -905.1753 2.00000
5 -534.0968 2.00000
6 -276.6054 2.00000
7 -239.7601 2.00000
8 -194.8770 2.00000
9 -151.0729 2.00000
10 -124.6100 2.00000
11 -83.1429 2.00000
12 -76.3160 2.00000
13 -65.6327 2.00000
14 -42.6375 2.00000
15 -34.7078 2.00000
16 -30.0592 2.00000
17 -24.6539 2.00000
18 -21.2879 2.00000
19 -19.5427 2.00000
20 -18.5578 2.00000
21 -18.1286 2.00000
22 -15.7262 2.00000
23 -14.6337 2.00000
24 -13.0714 2.00000
25 -12.2690 2.00000
26 -10.5453 2.00000
27 -9.9204 2.00000
28 -9.2099 2.00000
29 -8.3953 2.00000
30 -7.8480 2.00000
31 -7.2338 2.00000
32 -6.2695 2.00000
33 -6.0503 2.00000
34 -5.5085 2.00000
35 -5.4513 2.00000
36 -5.2451 2.00000
37 -4.8041 2.00000
38 -4.6460 2.00000
39 -4.3739 2.00000
40 -4.2130 2.00000
41 -3.9266 2.00000
42 -3.8205 2.00000
43 -3.5597 2.00000
44 -3.2742 2.00000
45 -3.0182 2.00000
46 -2.8779 2.00000
47 -2.6839 2.00000
48 -2.4699 2.00000
49 -2.3774 2.00000
50 -2.2323 2.00000
51 -2.1042 2.00000
52 -1.9693 2.00000
53 -1.7896 2.00000
54 -1.6127 2.00000
55 -1.4644 2.00000
56 -1.4345 2.00000
57 -1.2906 2.00000
58 -0.9948 2.00000
59 -0.8786 2.00000
60 -0.8275 2.00000
61 -0.7249 2.00000
62 -0.5560 2.00000
63 -0.5019 2.00000
64 -0.3696 2.00000
65 -0.3422 2.00000
66 -0.2367 2.00000
67 -0.2138 2.00000
68 -0.1292 2.00000
69 -0.0306 2.00000
70 0.0285 2.00000
71 0.1661 2.00000
72 0.2003 2.00000
73 0.4008 2.00000
74 0.4792 2.00000
75 0.6796 2.00000
76 0.8095 2.00000
77 1.2091 2.00579
78 1.3654 2.05521
79 1.4538 2.06043
80 1.6132 1.42743
81 1.8666 -0.05129
82 2.0598 -0.01754
83 2.5982 -0.00000
84 3.0128 -0.00000
85 3.3260 -0.00000
86 3.7605 -0.00000
87 4.5002 -0.00000
88 5.5637 -0.00000
89 6.6444 -0.00000
90 7.1052 0.00000
91 8.0069 0.00000
92 9.0824 0.00000
93 11.1016 0.00000
94 12.4408 0.00000
95 15.3603 0.00000
96 21.5004 0.00000
97 24.4124 0.00000
98 29.4469 0.00000
99 34.6684 0.00000
100 66.5799 0.00000
101 80.4829 0.00000
102 114.5875 0.00000
103 136.8300 0.00000
104 366.3592 0.00000
105 769.3886 0.00000
106 957.9094 0.00000
107 1852.1342 0.00000
108 28856.0754 0.00000
k-point 3 : 0.0000 0.0000 0.3333
band No. band energies occupation
1 -1199.4424 2.00000
2 -633.5011 2.00000
3 -469.5997 2.00000
4 -408.1052 2.00000
5 -245.6795 2.00000
6 -223.1657 2.00000
7 -201.5668 2.00000
8 -178.9032 2.00000
9 -176.0451 2.00000
10 -154.0463 2.00000
11 -132.0628 2.00000
12 -120.4203 2.00000
13 -98.6076 2.00000
14 -76.8708 2.00000
15 -72.8181 2.00000
16 -61.4549 2.00000
17 -59.1467 2.00000
18 -54.7584 2.00000
19 -50.6695 2.00000
20 -49.3429 2.00000
21 -48.3703 2.00000
22 -43.6034 2.00000
23 -37.4117 2.00000
24 -35.4174 2.00000
25 -29.4602 2.00000
26 -27.9175 2.00000
27 -27.0311 2.00000
28 -25.7346 2.00000
29 -23.1073 2.00000
30 -21.8281 2.00000
31 -20.1657 2.00000
32 -18.4554 2.00000
33 -16.0373 2.00000
34 -14.4636 2.00000
35 -13.5608 2.00000
36 -12.9598 2.00000
37 -12.1258 2.00000
38 -11.6496 2.00000
39 -11.0833 2.00000
40 -10.7617 2.00000
41 -9.9114 2.00000
42 -9.3541 2.00000
43 -8.8324 2.00000
44 -8.0059 2.00000
45 -7.7751 2.00000
46 -7.4392 2.00000
47 -7.0686 2.00000
48 -6.5225 2.00000
49 -5.9794 2.00000
50 -5.5500 2.00000
51 -4.9129 2.00000
52 -4.4040 2.00000
53 -3.9510 2.00000
54 -3.5961 2.00000
55 -3.4320 2.00000
56 -3.0172 2.00000
57 -2.8534 2.00000
58 -2.4616 2.00000
59 -2.2300 2.00000
60 -2.0923 2.00000
61 -1.8436 2.00000
62 -1.6088 2.00000
63 -1.3854 2.00000
64 -0.8591 2.00000
65 -0.5967 2.00000
66 -0.4626 2.00000
67 -0.1916 2.00000
68 -0.0469 2.00000
69 0.3910 2.00000
70 0.5334 2.00000
71 0.7655 2.00000
72 1.6312 1.28647
73 1.9115 -0.07091
74 2.5775 -0.00000
75 2.7320 -0.00000
76 3.2731 -0.00000
77 3.7843 -0.00000
78 4.5486 -0.00000
79 5.2857 -0.00000
80 6.0025 -0.00000
81 7.4573 0.00000
82 8.3818 0.00000
83 8.8133 0.00000
84 10.9016 0.00000
85 11.9672 0.00000
86 12.6436 0.00000
87 15.0929 0.00000
88 18.4491 0.00000
89 20.4212 0.00000
90 22.3755 0.00000
91 25.2792 0.00000
92 30.1161 0.00000
93 38.4873 0.00000
94 39.7438 0.00000
95 48.9037 0.00000
96 57.8298 0.00000
97 66.3763 0.00000
98 74.7003 0.00000
99 80.9678 0.00000
100 90.0429 0.00000
101 110.9488 0.00000
102 136.6363 0.00000
103 170.6555 0.00000
104 213.1499 0.00000
105 251.4357 0.00000
106 317.8756 0.00000
107 484.8890 0.00000
108 974.0198 0.00000
k-point 4 : 0.5000 0.0000 0.3333
band No. band energies occupation
1 -22.3312 2.00000
2 -20.4927 2.00000
3 -18.6313 2.00000
4 -18.4686 2.00000
5 -17.3084 2.00000
6 -16.6397 2.00000
7 -16.3307 2.00000
8 -14.6462 2.00000
9 -12.4541 2.00000
10 -11.3000 2.00000
11 -11.2555 2.00000
12 -10.4282 2.00000
13 -10.1236 2.00000
14 -9.6765 2.00000
15 -9.0060 2.00000
16 -8.8073 2.00000
17 -8.6802 2.00000
18 -8.0778 2.00000
19 -7.9199 2.00000
20 -7.8276 2.00000
21 -7.3698 2.00000
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24 -6.6984 2.00000
25 -6.6445 2.00000
26 -6.4805 2.00000
27 -6.3799 2.00000
28 -6.1536 2.00000
29 -6.0780 2.00000
30 -5.8143 2.00000
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50 -2.6540 2.00000
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54 -2.3001 2.00000
55 -2.1978 2.00000
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94 1.0987 2.00046
95 1.1398 2.00127
96 1.1558 2.00186
97 1.1990 2.00473
98 1.2653 2.01592
99 1.3486 2.04754
100 1.3890 2.06476
101 1.4140 2.07059
102 1.5374 1.87512
103 1.7011 0.70519
104 1.7648 0.26410
105 1.9800 -0.04871
106 2.2861 -0.00010
107 2.6901 -0.00000
108 3.1953 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.083 26.628 0.000 0.000 -0.000 0.001 0.000 -0.001
26.628 37.161 0.000 0.000 -0.000 0.001 0.000 -0.001
0.000 0.000 4.267 0.000 0.001 7.957 -0.000 0.002
0.000 0.000 0.000 4.268 0.002 -0.000 7.958 0.004
-0.000 -0.000 0.001 0.002 4.270 0.002 0.004 7.963
0.001 0.001 7.957 -0.000 0.002 14.848 -0.000 0.004
0.000 0.000 -0.000 7.958 0.004 -0.000 14.851 0.008
-0.001 -0.001 0.002 0.004 7.963 0.004 0.008 14.859
total augmentation occupancy for first ion, spin component: 1
23.344 -16.517 -1.362 0.260 -0.218 0.709 -0.132 0.074
-16.517 12.184 0.879 -0.203 0.152 -0.465 0.103 -0.037
-1.362 0.879 2.027 0.040 0.129 -0.664 -0.019 -0.025
0.260 -0.203 0.040 1.250 -0.336 -0.013 -0.354 0.086
-0.218 0.152 0.129 -0.336 1.163 -0.026 0.064 -0.321
0.709 -0.465 -0.664 -0.013 -0.026 0.290 -0.000 0.010
-0.132 0.103 -0.019 -0.354 0.064 -0.000 0.157 -0.020
0.074 -0.037 -0.025 0.086 -0.321 0.010 -0.020 0.154
------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 74.00007 74.00007 74.00007
Ewald -31.55469 -2237.23706 257.84620 -55.49653 -34.21114 472.36117
Hartree 4962.59419 871.10806 4241.30176 13.84545 -58.39800 50.75366
E(xc) -617.10968 -613.62330 -625.30665 -1.17054 0.34139 -4.40197
Local -4786.48273 -407.30949 -4098.54973 -121.98548 -164.98913 -426.48414
n-local-14896.39516-14616.63575-17333.54576 -203.72807 -389.87044 -750.62130
augment -201.67694 -215.39015 -201.11882 3.88936 -2.78468 8.42553
Kinetic 2727.82348 2760.59260 2714.27546 3.66502 33.97056 -23.16603
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12768.8014485 -14384.4950065 -14971.0974577 -360.9807912 -615.9414492 -673.1330898
in kB -19453.4527308 -21914.9851136 -22808.6823885 -549.9594293 -938.3956603 -1025.5279477
external PRESSURE = -21392.3734110 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.214E+02 -.177E+03 0.658E+01 0.252E+02 0.565E+02 -.424E+01 -.921E+01 -.893E+01 0.377E+01 -.419E+00 0.122E+03 -.172E+01
0.606E+02 0.680E+02 0.596E+03 -.169E+02 0.357E+01 -.280E+03 0.777E+03 0.124E+03 0.500E+04 -.313E+01 -.615E+02 -.630E+02
-.161E+03 0.125E+02 -.839E+02 0.349E+03 0.425E+02 0.281E+03 -.803E+02 0.732E+02 0.131E+02 -.150E+02 0.584E+01 -.301E+02
-.265E+02 0.140E+02 0.155E+03 -.658E+02 0.176E+03 -.782E+03 -.634E+02 0.213E+02 0.323E+02 0.233E+02 0.104E+02 0.155E+02
0.578E+02 0.459E+02 0.433E+02 -.399E+02 -.719E+00 -.237E+02 0.211E+01 -.576E+01 0.845E+01 -.181E+02 -.456E+02 -.170E+02
-.104E+01 0.114E+03 0.748E+02 -.241E+03 -.198E+03 0.459E+02 -.567E+02 0.723E+02 0.237E+02 0.910E+02 0.476E+02 -.438E+02
-.301E+02 -.224E+02 -.607E+02 0.529E+02 0.262E+02 0.586E+02 -.187E+02 0.140E+02 -.143E+01 -.210E+01 -.154E+02 0.512E+00
-.191E+03 0.220E+03 -.926E+02 0.211E+03 -.161E+03 0.754E+02 0.153E+02 0.108E+03 -.608E+02 0.407E+02 -.672E+02 0.314E+02
-.448E+02 0.913E+02 -.918E+02 0.128E+03 -.143E+03 0.283E+03 0.185E+02 -.447E+01 -.447E+02 0.832E+01 -.681E+02 -.139E+01
-.163E+02 0.159E+03 0.360E+02 0.168E+02 -.785E+02 -.481E+02 -.154E+01 -.374E+01 0.279E+02 -.215E+01 -.820E+02 0.477E+01
0.160E+02 -.171E+03 0.808E+02 -.525E+01 0.680E+02 -.509E+02 0.247E+02 0.285E+01 0.199E+02 -.756E+01 0.904E+02 -.275E+02
-.161E+02 -.147E+03 -.649E+01 -.143E+01 0.303E+02 0.184E+02 -.110E+01 -.120E+01 0.405E+01 0.178E+02 0.117E+03 -.591E+01
0.475E+02 0.161E+03 -.264E+02 -.230E+02 -.637E+02 0.103E+02 0.137E+02 -.553E+01 -.162E+01 -.213E+02 -.886E+02 0.116E+02
-.493E+02 0.543E+02 -.360E+02 0.464E+02 -.913E+01 0.437E+02 -.628E+00 -.376E+01 -.384E+01 0.640E+01 -.417E+02 -.299E+01
-.134E+02 0.227E+02 -.137E+03 -.108E+03 0.178E+03 -.130E+03 0.437E+02 -.131E+02 -.237E+03 0.219E+02 -.774E+02 0.542E+02
-.131E+02 -.107E+03 -.115E+03 -.261E+02 0.552E+02 0.406E+02 0.882E+01 -.170E+03 -.104E+03 0.267E+02 0.993E+01 0.413E+02
0.127E+01 0.164E+02 0.154E+02 -.138E+02 -.819E+02 -.311E+02 -.116E+01 -.423E+01 0.543E+01 0.577E+01 0.676E+02 0.124E+02
-.108E+03 0.410E+02 -.885E+01 0.707E+02 0.506E+01 -.704E+01 -.182E+02 0.612E+01 -.688E+01 0.318E+02 -.493E+02 0.109E+02
0.750E+02 -.638E+02 -.261E+02 -.124E+03 0.900E+02 0.212E+02 0.234E+02 0.144E+02 0.710E+01 0.229E+02 -.175E+02 0.585E+01
-.629E+02 0.751E+02 0.571E+02 0.457E+02 -.291E+03 0.387E+03 -.101E+03 0.141E+03 0.476E+02 0.246E+02 0.254E+02 -.150E+02
0.134E+02 -.105E+03 -.555E+01 -.221E+02 -.160E+01 0.616E+01 0.520E+00 0.570E+01 0.304E+00 0.653E+01 0.107E+03 0.133E+00
-.815E+01 -.410E+02 0.138E+02 0.274E+02 -.419E+02 -.348E+02 0.961E+01 -.893E+01 0.273E+02 -.184E+02 0.815E+02 0.129E+02
-.244E+03 -.418E+01 -.450E+03 -.178E+02 -.728E+01 0.126E+03 -.339E+04 -.294E+04 -.554E+04 0.389E+02 -.754E+02 0.566E+02
0.327E+02 0.372E+02 0.220E+02 0.216E+02 -.580E+02 0.117E+01 -.637E+01 -.439E+01 -.490E+01 -.446E+02 0.267E+02 -.194E+02
0.860E+02 -.630E+02 0.118E+03 -.854E+02 0.154E+03 -.172E+03 0.168E+02 -.123E+03 0.190E+03 -.956E+01 -.657E+02 0.227E+01
0.375E+03 0.522E+03 0.593E+03 -.179E+03 -.273E+03 -.281E+03 0.608E+04 0.482E+04 0.120E+05 -.109E+03 -.198E+03 -.172E+03
-.280E+02 -.246E+03 -.663E+02 0.281E+02 0.165E+03 0.261E+02 -.109E+03 -.818E+03 -.584E+03 -.174E+02 0.805E+02 0.123E+02
0.194E+03 -.158E+03 0.209E+03 -.993E+02 0.122E+03 -.804E+02 0.207E+04 -.262E+04 0.364E+03 -.361E+02 -.140E+02 -.550E+02
0.126E+03 0.318E+03 0.131E+03 -.747E+02 -.655E+02 -.428E+02 0.119E+04 0.327E+04 0.253E+04 -.113E+02 -.157E+03 -.412E+02
0.242E+03 0.282E+02 -.177E+03 -.138E+03 -.965E+02 0.790E+02 0.187E+04 -.605E+02 -.187E+04 -.361E+02 0.630E+02 0.378E+02
-.712E+02 -.648E+01 0.432E+02 0.708E+02 0.721E+02 -.474E+02 -.732E+02 0.902E+02 0.854E+02 -.915E+00 -.668E+02 0.371E+01
-.280E+03 -.332E+03 -.322E+03 0.109E+03 0.132E+03 0.235E+03 -.202E+04 -.342E+04 -.566E+04 0.929E+02 0.621E+02 0.841E+02
-.185E+03 -.254E+03 0.144E+02 0.144E+03 0.210E+03 0.928E+01 -.931E+03 -.104E+04 -.304E+03 -.115E+02 -.283E+02 -.151E+02
0.129E+03 -.436E+01 -.142E+02 -.492E+02 0.208E+02 0.128E+03 -.615E+01 0.909E+02 -.144E+03 -.503E+02 -.529E+02 -.253E+02
-.387E+01 -.154E+02 -.462E+01 0.171E+02 -.103E+02 0.134E+02 -.538E-01 0.154E+00 -.143E+00 -.863E+01 0.238E+02 -.337E+01
0.241E+02 0.694E+02 -.204E+02 0.310E+01 -.120E+02 0.803E+01 -.455E+01 -.123E+02 0.312E+01 -.180E+02 -.385E+02 0.593E+01
0.105E+02 0.532E+02 -.273E+02 -.310E+01 -.386E+02 0.258E+02 -.107E+00 -.434E+00 -.240E-01 -.534E+01 -.167E+02 0.431E+01
-.165E+02 0.315E+00 -.123E+02 0.286E+02 0.136E+02 0.168E+02 0.300E+00 -.285E+00 0.645E+00 -.859E+01 -.111E+02 -.443E+01
0.293E+02 0.107E+03 -.127E+03 -.147E+02 -.504E+02 0.713E+02 -.307E+02 -.825E+02 0.100E+03 -.797E+01 -.368E+02 0.286E+02
-.703E+01 0.182E+02 -.950E+01 -.508E+01 -.310E+02 0.229E+00 -.272E+00 0.652E+00 0.805E+00 0.112E+02 0.122E+02 0.838E+01
0.754E+01 0.399E+02 -.115E+02 -.172E+02 -.390E+02 0.306E+02 -.679E+00 -.482E+00 0.593E+00 0.597E+00 -.142E+02 -.447E+01
0.845E+01 -.441E+02 -.149E+02 -.104E+02 0.300E+02 0.896E+01 -.192E+00 0.236E+00 0.319E+00 0.148E+01 0.144E+02 0.585E+01
-.677E+02 0.320E+02 0.100E+02 0.379E+02 0.153E+01 -.171E+02 0.184E+02 -.320E+01 -.343E+01 0.203E+02 -.283E+02 0.414E+01
0.460E+02 -.269E+03 0.170E+02 -.518E+02 0.993E+02 -.165E+02 0.526E+03 0.722E+03 -.999E+03 0.190E+02 0.169E+03 -.456E+00
-----------------------------------------------------------------------------------------------
-.834E+02 0.891E+02 0.287E+03 -.568E-13 -.114E-12 0.711E-14 0.578E+04 -.177E+04 0.494E+04 0.485E+02 -.283E+03 -.942E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
5.27979 19.04350 3.78834 -136.528477 37.209321 -112.176409
0.55278 14.46931 4.64107 686.597380 179.147945 5138.316048
3.44228 25.24471 4.96823 -38.783116 178.681395 63.134366
2.70136 25.16578 3.86957 -263.133410 267.015557 -696.128105
5.39578 6.69331 2.70487 -128.737587 38.564951 -105.561718
1.74160 24.62811 4.68787 -338.635116 80.581039 -15.947356
2.03355 1.53760 0.78910 -128.625290 47.161544 -119.562849
5.52134 11.55308 5.38534 -55.257052 143.917393 -163.062363
5.07506 13.28360 1.72152 -20.232516 -79.685144 28.525604
0.03639 11.73956 4.08354 -133.797637 39.743119 -95.954552
5.10640 16.86774 3.27922 -102.774006 34.481328 -94.258110
4.01843 19.56235 0.44367 -131.532733 43.185848 -106.525338
1.72359 11.25543 0.37068 -113.795543 47.854808 -122.712672
1.61519 7.72464 1.31657 -127.730805 44.446580 -115.681264
4.75012 13.70672 1.04988 -186.059168 155.152113 -565.732234
7.41380 8.29267 0.01088 -134.303471 -167.674069 -253.940144
4.24715 22.91414 2.93788 -138.597642 42.664216 -114.457674
1.66243 6.32045 4.80446 -154.210137 47.549639 -128.393133
0.67850 2.25580 0.97392 -133.276604 67.903337 -108.485855
2.77691 24.98249 4.43252 -224.284305 -4.510554 359.643310
1.47670 20.48570 5.36861 -132.372645 50.400988 -115.518750
5.95123 21.48919 2.62225 -120.106694 34.444635 -97.404291
4.43776 11.79510 5.04896 -3744.118838 -2985.041073 -5924.357546
6.03035 23.88659 4.15158 -127.403002 46.270207 -117.746228
1.02521 3.52262 3.02885 -122.753181 -52.649647 21.947816
3.88245 11.37280 4.16929 6036.956729 4919.687463 12038.434811
6.37603 16.10872 4.93953 -257.269320 -773.462380 -728.078291
4.04570 14.21288 4.63171 1999.311752 -2627.628828 320.658332
7.20235 6.82736 4.51255 1095.142022 3410.942636 2457.287315
0.24460 24.70841 0.36949 1809.740916 -21.146702 -2048.007105
5.26106 1.72724 3.04292 -205.249290 133.759204 -31.541726
0.77440 14.58363 0.29878 -2227.259145 -3513.884682 -5783.966323
3.28221 3.38087 4.30762 -1114.519433 -1063.126047 -412.358969
1.26975 3.11676 4.01547 -106.771326 99.124888 -172.849355
6.81647 20.97049 3.80473 -126.061255 43.066837 -111.301722
2.78363 2.22185 4.59804 -126.034401 51.418160 -119.914307
3.34471 10.92917 0.91912 -128.692643 42.227657 -113.754940
4.81339 1.02244 5.07668 -126.892539 47.371268 -115.827739
0.49858 13.89388 1.01184 -154.781986 -18.346813 -43.789674
1.62584 23.79274 2.06881 -131.827214 44.825199 -116.658709
1.21550 10.50767 1.15344 -140.432328 30.977483 -101.380753
3.62647 16.08320 0.34289 -131.275909 45.300670 -116.306543
5.41190 13.63753 4.74669 -121.826665 46.793101 -122.863218
2.20770 17.83971 3.02730 408.193629 765.285409 -1115.741640
-----------------------------------------------------------------------------------
total drift: 5748.865559 -1968.729827 5128.961350
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -23953.9709692589 eV
energy without entropy= -23953.9814066609 energy(sigma->0) = -23953.97444839
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 13.6 %
volume of typ 2: 1.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.351 0.404 0.019 0.775
2 1.530 2.176 1.283 4.990
3 0.453 0.979 0.750 2.182
4 0.365 1.090 0.981 2.435
5 0.395 0.185 0.004 0.584
6 0.787 0.792 0.510 2.089
7 0.481 0.496 0.071 1.047
8 0.631 0.744 0.190 1.565
9 0.393 0.841 0.237 1.471
10 0.372 0.326 0.016 0.714
11 0.390 0.290 0.027 0.706
12 0.368 0.362 0.012 0.742
13 0.338 0.427 0.040 0.804
14 0.329 0.394 0.016 0.739
15 0.508 0.809 0.316 1.633
16 0.453 0.472 0.131 1.055
17 0.390 0.428 0.031 0.849
18 0.368 0.301 0.020 0.689
19 0.453 0.510 0.062 1.025
20 0.478 1.348 1.831 3.657
21 0.408 0.389 0.005 0.803
22 0.361 0.386 0.032 0.779
23 2.142 2.441 1.603 6.186
24 0.410 0.378 0.022 0.810
25 0.525 0.652 0.191 1.367
26 5.588 1.951 0.028 7.568
27 6.368 1.224 0.001 7.593
28 6.113 1.266 0.003 7.382
29 6.896 1.231 0.004 8.131
30 6.273 1.284 0.003 7.560
31 2.564 0.229 0.000 2.793
32 6.417 1.804 0.024 8.244
33 6.062 1.230 0.003 7.295
34 0.554 0.690 0.016 1.260
35 0.055 0.000 0.000 0.055
36 0.087 0.003 0.000 0.090
37 0.050 0.000 0.000 0.051
38 0.068 0.000 0.000 0.069
39 0.190 0.010 0.001 0.201
40 0.087 0.000 0.000 0.088
41 0.078 0.001 0.000 0.078
42 0.095 0.000 0.000 0.095
43 0.070 0.001 0.000 0.071
44 7.625 1.654 0.000 9.279
--------------------------------------------------
tot 68.92 30.20 8.48 107.60
total amount of memory used by VASP MPI-rank0 107434. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4318. kBytes
fftplans : 10406. kBytes
grid : 28949. kBytes
one-center: 135. kBytes
wavefun : 33626. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 920.691
User time (sec): 865.329
System time (sec): 55.362
Elapsed time (sec): 923.508
Maximum memory used (kb): 743700.
Average memory used (kb): N/A
Minor page faults: 557618
Major page faults: 10
Voluntary context switches: 23383