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 2025.01.06 03:12:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 3
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 0.165 0.238 0.500- 16 1.15 12 2.38
2 0.423 0.428 0.461- 5 0.70 19 1.23 20 2.18 14 2.53 7 2.60 4 2.61
3 0.336 0.339 0.943- 27 1.23 4 2.63
4 0.609 0.358 0.222- 11 1.68 5 1.92 27 1.96 2 2.61 3 2.63
5 0.485 0.411 0.409- 2 0.70 42 1.45 19 1.82 4 1.92 11 2.35 7 2.55 14 2.59
6 0.994 0.390 0.588- 20 1.74
7 0.708 0.481 0.525- 8 1.33 14 1.66 19 2.39 5 2.55 2 2.60
8 0.684 0.523 0.669- 7 1.33 34 1.79 14 1.97 17 2.07 21 2.25 19 2.62
9 0.232 0.460 0.842- 20 1.42 19 1.81 23 2.34
10 0.966 0.097 0.062- 25 1.55 29 1.84 24 2.26
11 0.634 0.410 0.030- 4 1.68 14 1.70 5 2.35
12 0.298 0.189 0.822- 30 2.07 33 2.15 1 2.38
13 0.614 0.188 0.559- 24 2.34 15 2.54
14 0.651 0.450 0.781- 7 1.66 11 1.70 8 1.97 19 2.03 2 2.53 5 2.59
15 0.849 0.232 0.818- 16 2.26 13 2.54
16 0.026 0.256 0.503- 1 1.15 15 2.26
17 0.889 0.575 0.721- 21 0.22 34 1.13 8 2.07
18 0.381 0.574 0.441-
19 0.413 0.461 0.626- 2 1.23 9 1.81 5 1.82 20 2.01 14 2.03 7 2.39 8 2.62
20 0.166 0.434 0.630- 9 1.42 6 1.74 19 2.01 2 2.18
21 0.897 0.583 0.735- 17 0.22 34 1.20 8 2.25
22 0.578 0.086 0.025- 24 2.03 31 2.03
23 0.960 0.474 0.031- 9 2.34
24 0.752 0.124 0.801- 32 1.94 22 2.03 10 2.26 13 2.34
25 0.059 0.093 0.315- 10 1.55 29 1.63
26 0.216 0.643 0.754-
27 0.480 0.318 0.970- 3 1.23 4 1.96
28 0.229 0.737 0.890-
29 0.946 0.040 0.264- 25 1.63 10 1.84
30 0.343 0.151 0.491- 12 2.07
31 0.444 0.024 0.160- 22 2.03
32 0.765 0.098 0.465- 35 0.90 24 1.94
33 0.161 0.116 0.762- 36 0.91 12 2.15
34 0.781 0.585 0.588- 17 1.13 21 1.20 8 1.79
35 0.874 0.097 0.530- 32 0.90
36 0.105 0.100 0.637- 33 0.91
37 0.409 0.079 0.481-
38 0.636 0.066 0.376-
39 0.567 0.791 0.109-
40 0.637 0.724 0.545-
41 0.927 0.546 0.117-
42 0.585 0.384 0.598- 5 1.45
43 0.546 0.674 0.670-
44 0.788 0.211 0.208-
-----------------------------------------------------------------------------
| |
| 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)
0.164972410 0.238309060 0.499967170
0.423050000 0.427720570 0.461309350
0.335634700 0.338825460 0.943137050
0.608674280 0.358214630 0.221520110
0.484800590 0.410701010 0.408905390
0.994220030 0.390272490 0.587981750
0.708250720 0.481312510 0.525140700
0.683988480 0.523357150 0.668927380
0.231804560 0.460417750 0.842440940
0.965761800 0.097446700 0.062081350
0.634114310 0.409500070 0.029619110
0.298424030 0.189252530 0.822426330
0.614464250 0.188071500 0.558690090
0.650905480 0.450207550 0.781462630
0.849155080 0.232311130 0.817590800
0.026482560 0.256206930 0.503011110
0.889193210 0.575109900 0.720834620
0.380587280 0.574081430 0.440599100
0.412546750 0.461242320 0.626044490
0.166340850 0.434253460 0.630136820
0.897142990 0.582834520 0.735199540
0.578244590 0.086437420 0.025259330
0.960459230 0.474225950 0.031340010
0.751700210 0.123693990 0.801387100
0.058529350 0.093225220 0.315249440
0.216433510 0.642870980 0.753863710
0.479933040 0.318278700 0.970222710
0.229479030 0.736592100 0.889948950
0.945655770 0.039629540 0.264315400
0.342972870 0.151255430 0.490547660
0.443750340 0.023604950 0.160227350
0.765318200 0.097521930 0.464847170
0.160671440 0.116482440 0.762431670
0.780684590 0.585468710 0.588478150
0.874012000 0.097113950 0.529945780
0.104783010 0.099581040 0.637399690
0.408627680 0.078975120 0.481408490
0.636172740 0.066266170 0.376190840
0.567247820 0.790957170 0.109006570
0.637379840 0.723843060 0.544897670
0.926609520 0.546041320 0.117286650
0.585235270 0.383973220 0.598111580
0.545984430 0.673925720 0.669521060
0.788230110 0.211198440 0.208449540
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)
0.16497241 0.23830906 0.49996717
0.42305000 0.42772057 0.46130935
0.33563470 0.33882546 0.94313705
0.60867428 0.35821463 0.22152011
0.48480059 0.41070101 0.40890539
0.99422003 0.39027249 0.58798175
0.70825072 0.48131251 0.52514070
0.68398848 0.52335715 0.66892738
0.23180456 0.46041775 0.84244094
0.96576180 0.09744670 0.06208135
0.63411431 0.40950007 0.02961911
0.29842403 0.18925253 0.82242633
0.61446425 0.18807150 0.55869009
0.65090548 0.45020755 0.78146263
0.84915508 0.23231113 0.81759080
0.02648256 0.25620693 0.50301111
0.88919321 0.57510990 0.72083462
0.38058728 0.57408143 0.44059910
0.41254675 0.46124232 0.62604449
0.16634085 0.43425346 0.63013682
0.89714299 0.58283452 0.73519954
0.57824459 0.08643742 0.02525933
0.96045923 0.47422595 0.03134001
0.75170021 0.12369399 0.80138710
0.05852935 0.09322522 0.31524944
0.21643351 0.64287098 0.75386371
0.47993304 0.31827870 0.97022271
0.22947903 0.73659210 0.88994895
0.94565577 0.03962954 0.26431540
0.34297287 0.15125543 0.49054766
0.44375034 0.02360495 0.16022735
0.76531820 0.09752193 0.46484717
0.16067144 0.11648244 0.76243167
0.78068459 0.58546871 0.58847815
0.87401200 0.09711395 0.52994578
0.10478301 0.09958104 0.63739969
0.40862768 0.07897512 0.48140849
0.63617274 0.06626617 0.37619084
0.56724782 0.79095717 0.10900657
0.63737984 0.72384306 0.54489767
0.92660952 0.54604132 0.11728665
0.58523527 0.38397322 0.59811158
0.54598443 0.67392572 0.66952106
0.78823011 0.21119844 0.20844954
position of ions in cartesian coordinates (Angst):
1.26420008 6.03546292 2.70913711
3.24187446 10.83253670 2.49966468
2.57200227 8.58116137 5.11051071
4.66433188 9.07221536 1.20033551
3.71507540 10.40149592 2.21570701
7.61880751 9.88411914 3.18605555
5.42739609 12.18981689 2.84554315
5.24147212 13.25464785 3.62466997
1.77634152 11.66063202 4.56487575
7.40072925 2.46795461 0.33639587
4.85928137 10.37108067 0.16049500
2.28685318 4.79304743 4.45642398
4.70870099 4.76313642 3.02733488
4.98795378 11.40204645 4.23445685
6.50716029 5.88355814 4.43022204
0.20293851 6.48874795 2.72563109
6.81397649 14.56534835 3.90593610
2.91647839 14.53930111 2.38744350
3.16138700 11.68151524 3.39230345
1.27468657 10.99798998 3.41447828
6.87489645 14.76098362 3.98377428
4.43114612 2.18913139 0.13687096
7.36009513 12.01034125 0.16981992
5.76035388 3.13269873 4.34242018
0.44851626 2.36104057 1.70822007
1.65855163 16.28147901 4.08490851
3.67777488 8.06079001 5.25727788
1.75852075 18.65507884 4.82230408
7.24665473 1.00366566 1.43222736
2.62823540 3.83072527 2.65809627
3.40050323 0.59782368 0.86821273
5.86470990 2.46985990 2.51883482
1.23124131 2.95005757 4.13133512
5.98246408 14.82769764 3.18874536
6.69764136 2.45952732 2.87158010
0.80296268 2.52200934 3.45383308
3.13135477 2.00013968 2.60857449
4.87505532 1.67827027 2.03843897
4.34687677 20.03193948 0.59066627
4.88430545 18.33219411 2.95259886
7.10070141 13.82915168 0.63553296
4.48471640 9.72458256 3.24094535
4.18393329 17.06797757 3.62788690
6.04028616 5.34885393 1.12951093
--------------------------------------------------------------------------------------------------------
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 130177. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 4320. kBytes
fftplans : 13813. kBytes
grid : 37078. kBytes
one-center: 135. kBytes
wavefun : 44831. 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 1448
Maximum index for augmentation-charges 1568 (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 : 891
total energy-change (2. order) : 0.2199778E+04 (-0.5971011E+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 = 9143.45522746
-Hartree energ DENC = -14200.85494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07327823
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.00683029
eigenvalues EBANDS = -246.21467019
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2199.77778262 eV
energy without entropy = 2199.78461291 energy(sigma->0) = 2199.78005938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.1143947E+04 (-0.1098911E+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 = 9143.45522746
-Hartree energ DENC = -14200.85494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07327823
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.03490106
eigenvalues EBANDS = -1390.13399164
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1055.83039039 eV
energy without entropy = 1055.86529146 energy(sigma->0) = 1055.84202408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) :-0.2195264E+03 (-0.2120324E+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 = 9143.45522746
-Hartree energ DENC = -14200.85494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07327823
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = 0.01569396
eigenvalues EBANDS = -1609.71099178
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 836.30398528 eV
energy without entropy = 836.28829131 energy(sigma->0) = 836.29875396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) :-0.1417847E+02 (-0.1383484E+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 = 9143.45522746
-Hartree energ DENC = -14200.85494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07327823
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.04900360
eigenvalues EBANDS = -1623.82476181
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 822.12551769 eV
energy without entropy = 822.17452128 energy(sigma->0) = 822.14185222
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1359
total energy-change (2. order) :-0.7615949E+00 (-0.7483169E+00)
number of electron 168.0000035 magnetization
augmentation part 0.2544446 magnetization
Broyden mixing:
rms(total) = 0.14775E+03 rms(broyden)= 0.14775E+03
rms(prec ) = 0.14781E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14200.85494138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.07327823
PAW double counting = 5642.42690935 -5222.73511433
entropy T*S EENTRO = -0.05424347
eigenvalues EBANDS = -1624.58111685
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 821.36392278 eV
energy without entropy = 821.41816624 energy(sigma->0) = 821.38200393
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.2072670E+03 (-0.3490806E+03)
number of electron 168.0000028 magnetization
augmentation part -0.6139918 magnetization
Broyden mixing:
rms(total) = 0.38621E+02 rms(broyden)= 0.38620E+02
rms(prec ) = 0.40826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8043
0.8043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14505.00781358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.04799833
PAW double counting = 2489083.20279356 -2488672.46819777
entropy T*S EENTRO = -0.00035522
eigenvalues EBANDS = -1537.76666925
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 614.09690730 eV
energy without entropy = 614.09726252 energy(sigma->0) = 614.09702570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1665
total energy-change (2. order) :-0.1569292E+04 (-0.3134242E+04)
number of electron 168.0000004 magnetization
augmentation part -3.9442038 magnetization
Broyden mixing:
rms(total) = 0.46197E+02 rms(broyden)= 0.46196E+02
rms(prec ) = 0.53226E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6221
0.9392 0.3050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14889.95323543
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.82847761
PAW double counting = 1594693.50250102 -1594284.20310135
entropy T*S EENTRO = -0.00393071
eigenvalues EBANDS = -2716.45457292
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -955.19471056 eV
energy without entropy = -955.19077985 energy(sigma->0) = -955.19340032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) : 0.2061849E+04 (-0.8309226E+03)
number of electron 168.0000026 magnetization
augmentation part -0.4974534 magnetization
Broyden mixing:
rms(total) = 0.52068E+02 rms(broyden)= 0.52067E+02
rms(prec ) = 0.52686E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6077
1.1405 0.3413 0.3413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14291.24375860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 55.78316113
PAW double counting = 1886401.88484705 -1885990.90144655
entropy T*S EENTRO = 0.01276268
eigenvalues EBANDS = -1239.97061505
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1106.65410189 eV
energy without entropy = 1106.64133921 energy(sigma->0) = 1106.64984766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.1708769E+03 (-0.2564065E+03)
number of electron 168.0000049 magnetization
augmentation part 1.6541817 magnetization
Broyden mixing:
rms(total) = 0.39708E+02 rms(broyden)= 0.39708E+02
rms(prec ) = 0.39758E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4848
1.1111 0.3503 0.3503 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14261.55801293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.87267383
PAW double counting = 2416456.61798823 -2416046.53888921
entropy T*S EENTRO = 0.00824214
eigenvalues EBANDS = -1441.71393780
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 935.77721548 eV
energy without entropy = 935.76897334 energy(sigma->0) = 935.77446810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) :-0.6397382E+02 (-0.5299445E+02)
number of electron 168.0000071 magnetization
augmentation part 2.7985179 magnetization
Broyden mixing:
rms(total) = 0.35543E+02 rms(broyden)= 0.35543E+02
rms(prec ) = 0.35628E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4747
1.1250 0.3864 0.3579 0.3579 0.1464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14243.25429869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 56.53355286
PAW double counting = 2371031.13884728 -2370620.69631368
entropy T*S EENTRO = 0.03043565
eigenvalues EBANDS = -1523.03798125
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 871.80339339 eV
energy without entropy = 871.77295774 energy(sigma->0) = 871.79324818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) : 0.4277461E+01 (-0.2879171E+01)
number of electron 168.0000071 magnetization
augmentation part 2.7757445 magnetization
Broyden mixing:
rms(total) = 0.31862E+02 rms(broyden)= 0.31862E+02
rms(prec ) = 0.31947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3977
1.1238 0.3733 0.3570 0.3570 0.1544 0.0207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14216.22670323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.38582638
PAW double counting = 2261167.45570971 -2260757.86759549
entropy T*S EENTRO = -0.00488587
eigenvalues EBANDS = -1545.75064876
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 876.08085396 eV
energy without entropy = 876.08573983 energy(sigma->0) = 876.08248259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3967557E+00 (-0.3581417E+00)
number of electron 168.0000070 magnetization
augmentation part 2.7320754 magnetization
Broyden mixing:
rms(total) = 0.30883E+02 rms(broyden)= 0.30883E+02
rms(prec ) = 0.30971E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3498
1.1325 0.3527 0.3592 0.3592 0.1516 0.0620 0.0316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14216.09343552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.37813775
PAW double counting = 2261161.69275080 -2260752.09593691
entropy T*S EENTRO = -0.00432726
eigenvalues EBANDS = -1546.28224184
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 875.68409824 eV
energy without entropy = 875.68842550 energy(sigma->0) = 875.68554066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.5226150E+00 (-0.1521494E+00)
number of electron 168.0000071 magnetization
augmentation part 2.7575877 magnetization
Broyden mixing:
rms(total) = 0.26571E+02 rms(broyden)= 0.26571E+02
rms(prec ) = 0.26690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3489
1.1186 0.3537 0.3537 0.3050 0.3050 0.2123 0.0713 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14214.90022374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.46942635
PAW double counting = 2287822.17196596 -2287412.60936484
entropy T*S EENTRO = -0.05790117
eigenvalues EBANDS = -1548.00157059
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 875.16148320 eV
energy without entropy = 875.21938437 energy(sigma->0) = 875.18078359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.5705756E+01 (-0.2857755E+00)
number of electron 168.0000069 magnetization
augmentation part 2.6881387 magnetization
Broyden mixing:
rms(total) = 0.28071E+02 rms(broyden)= 0.28071E+02
rms(prec ) = 0.28163E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5375
1.2369 0.9560 0.9560 0.4625 0.4625 0.2950 0.2950 0.0869 0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14212.55559341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 57.82934334
PAW double counting = 2293854.49840411 -2293444.89083914
entropy T*S EENTRO = -0.01952427
eigenvalues EBANDS = -1545.08370246
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 880.86723940 eV
energy without entropy = 880.88676367 energy(sigma->0) = 880.87374749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3993955E+02 (-0.2952068E+02)
number of electron 168.0000045 magnetization
augmentation part -0.1104641 magnetization
Broyden mixing:
rms(total) = 0.17612E+02 rms(broyden)= 0.17611E+02
rms(prec ) = 0.18730E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5200
1.4867 0.8789 0.8789 0.4754 0.4754 0.3020 0.3020 0.2271 0.0868 0.0868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14389.28917448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 67.51428045
PAW double counting = 3227398.23928628 -3226987.70528000
entropy T*S EENTRO = -0.00192105
eigenvalues EBANDS = -1418.91865269
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 840.92768974 eV
energy without entropy = 840.92961079 energy(sigma->0) = 840.92833009
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.2213207E+02 (-0.4272023E+01)
number of electron 168.0000076 magnetization
augmentation part 0.7406600 magnetization
Broyden mixing:
rms(total) = 0.14849E+02 rms(broyden)= 0.14849E+02
rms(prec ) = 0.15774E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5175
1.1791 0.9196 0.9196 0.5919 0.5919 0.3414 0.3414 0.3171 0.3171 0.0869
0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14383.44304167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.76197093
PAW double counting = 3450317.99363143 -3449907.35905759
entropy T*S EENTRO = -0.05545954
eigenvalues EBANDS = -1400.92743242
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 863.05976236 eV
energy without entropy = 863.11522190 energy(sigma->0) = 863.07824888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) : 0.1061264E+02 (-0.1075800E+02)
number of electron 168.0000025 magnetization
augmentation part 1.0535054 magnetization
Broyden mixing:
rms(total) = 0.17271E+02 rms(broyden)= 0.17270E+02
rms(prec ) = 0.17734E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5303
1.1850 1.1850 0.9356 0.6805 0.6805 0.3561 0.3561 0.3027 0.3027 0.0869
0.0869 0.2057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14354.72284249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.35446674
PAW double counting = 3441591.64180363 -3441181.04298219
entropy T*S EENTRO = -0.00458276
eigenvalues EBANDS = -1418.64261472
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 873.67239944 eV
energy without entropy = 873.67698220 energy(sigma->0) = 873.67392703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.2694216E+02 (-0.2240388E+01)
number of electron 168.0000030 magnetization
augmentation part 1.0871773 magnetization
Broyden mixing:
rms(total) = 0.14111E+02 rms(broyden)= 0.14111E+02
rms(prec ) = 0.14458E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5173
1.1760 1.0671 1.0671 0.7047 0.7047 0.3706 0.3706 0.2947 0.2947 0.2503
0.2503 0.0869 0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14355.03154682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 65.37333854
PAW double counting = 3530498.46924206 -3530087.92325382
entropy T*S EENTRO = -0.00496438
eigenvalues EBANDS = -1391.35741142
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 900.61455537 eV
energy without entropy = 900.61951976 energy(sigma->0) = 900.61621017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.4200514E+01 (-0.4397225E+01)
number of electron 168.0000043 magnetization
augmentation part 0.9907268 magnetization
Broyden mixing:
rms(total) = 0.12737E+02 rms(broyden)= 0.12737E+02
rms(prec ) = 0.13240E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5073
1.2598 1.0399 1.0399 0.7177 0.7177 0.3692 0.3692 0.3033 0.3033 0.3030
0.3030 0.0869 0.0869 0.2019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14329.16233183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.04929554
PAW double counting = 3587730.84437021 -3587320.47066103
entropy T*S EENTRO = 0.04447445
eigenvalues EBANDS = -1413.57922926
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 904.81506930 eV
energy without entropy = 904.77059485 energy(sigma->0) = 904.80024448
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) : 0.3349035E+01 (-0.3812893E+00)
number of electron 168.0000040 magnetization
augmentation part 1.2491545 magnetization
Broyden mixing:
rms(total) = 0.10738E+02 rms(broyden)= 0.10738E+02
rms(prec ) = 0.11265E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5770
1.4698 1.4698 0.8649 0.8649 0.9022 0.4948 0.4948 0.3522 0.3522 0.3013
0.3013 0.3064 0.3064 0.0869 0.0869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14348.81706747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 66.14105622
PAW double counting = 3646599.69872695 -3646189.46564835
entropy T*S EENTRO = 0.01294507
eigenvalues EBANDS = -1390.49505974
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 908.16410392 eV
energy without entropy = 908.15115885 energy(sigma->0) = 908.15978889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) : 0.7895128E+01 (-0.1700796E+01)
number of electron 168.0000084 magnetization
augmentation part 0.4237545 magnetization
Broyden mixing:
rms(total) = 0.11473E+02 rms(broyden)= 0.11472E+02
rms(prec ) = 0.11936E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5722
1.5160 1.5160 0.9154 0.9154 1.0036 0.4947 0.4947 0.3835 0.3835 0.3006
0.3006 0.0869 0.0869 0.2808 0.2808 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14374.91544026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 68.57031443
PAW double counting = 3747100.38455893 -3746690.39301772
entropy T*S EENTRO = 0.03061205
eigenvalues EBANDS = -1358.70694675
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 916.05923190 eV
energy without entropy = 916.02861985 energy(sigma->0) = 916.04902789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) : 0.3429998E+01 (-0.2221108E+01)
number of electron 168.0000057 magnetization
augmentation part 0.2552730 magnetization
Broyden mixing:
rms(total) = 0.95973E+01 rms(broyden)= 0.95971E+01
rms(prec ) = 0.10231E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5552
1.5386 1.5386 0.9444 0.9444 0.9735 0.5006 0.5006 0.3816 0.3816 0.2999
0.2999 0.2787 0.2787 0.0869 0.0869 0.2018 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14416.11803934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.20190152
PAW double counting = 3818282.26053785 -3817872.30869633
entropy T*S EENTRO = 0.03217831
eigenvalues EBANDS = -1314.66780348
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.48922976 eV
energy without entropy = 919.45705145 energy(sigma->0) = 919.47850366
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.3237809E+01 (-0.1907396E+00)
number of electron 168.0000049 magnetization
augmentation part 0.3015200 magnetization
Broyden mixing:
rms(total) = 0.98290E+01 rms(broyden)= 0.98289E+01
rms(prec ) = 0.10402E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5524
1.4665 1.4665 0.9879 0.9879 1.0490 0.5284 0.5284 0.2920 0.2920 0.0869
0.0869 0.3711 0.3711 0.3002 0.3002 0.2952 0.2952 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14418.84678886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.45936752
PAW double counting = 3820516.92794724 -3820107.00446577
entropy T*S EENTRO = 0.01706333
eigenvalues EBANDS = -1308.91523582
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 922.72703886 eV
energy without entropy = 922.70997553 energy(sigma->0) = 922.72135108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.3263821E+01 (-0.6891884E+00)
number of electron 168.0000063 magnetization
augmentation part 0.3147016 magnetization
Broyden mixing:
rms(total) = 0.10426E+02 rms(broyden)= 0.10426E+02
rms(prec ) = 0.10912E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5784
1.5742 1.5742 1.1400 1.1400 0.9201 0.5543 0.5543 0.4656 0.4656 0.0869
0.0869 0.3712 0.3712 0.3011 0.3011 0.3012 0.2766 0.2526 0.2526
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14421.58184915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 69.65698712
PAW double counting = 3805334.03768898 -3804924.25926491
entropy T*S EENTRO = 0.01444670
eigenvalues EBANDS = -1302.96630000
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.99085997 eV
energy without entropy = 925.97641327 energy(sigma->0) = 925.98604440
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.2538215E+00 (-0.8366327E-01)
number of electron 168.0000069 magnetization
augmentation part 0.1504772 magnetization
Broyden mixing:
rms(total) = 0.98059E+01 rms(broyden)= 0.98059E+01
rms(prec ) = 0.10286E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.4342 1.4342 1.4122 1.4122 0.9905 0.6792 0.6792 0.4489 0.4489 0.0869
0.0869 0.3773 0.3773 0.3008 0.3008 0.2778 0.2778 0.2999 0.2999 0.2241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14422.82531338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.20320294
PAW double counting = 3825254.50362383 -3824844.69773392
entropy T*S EENTRO = 0.01216471
eigenvalues EBANDS = -1302.04041389
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 926.24468151 eV
energy without entropy = 926.23251681 energy(sigma->0) = 926.24062661
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) : 0.4622416E+01 (-0.7765012E-01)
number of electron 168.0000061 magnetization
augmentation part -0.0110328 magnetization
Broyden mixing:
rms(total) = 0.96544E+01 rms(broyden)= 0.96544E+01
rms(prec ) = 0.10138E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
1.9358 1.9358 1.3257 1.3257 0.9777 0.7579 0.7579 0.4585 0.4585 0.3961
0.3961 0.0869 0.0869 0.3621 0.3621 0.3022 0.3022 0.3343 0.2827 0.2827
0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14425.76725016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 70.78479953
PAW double counting = 3826186.96622018 -3825777.29245504
entropy T*S EENTRO = -0.02614810
eigenvalues EBANDS = -1294.88722038
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 930.86709725 eV
energy without entropy = 930.89324536 energy(sigma->0) = 930.87581329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1161
total energy-change (2. order) : 0.1267886E+02 (-0.1008014E+01)
number of electron 168.0000061 magnetization
augmentation part 0.2188915 magnetization
Broyden mixing:
rms(total) = 0.10023E+02 rms(broyden)= 0.10023E+02
rms(prec ) = 0.10243E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6659
2.3295 2.3295 1.3025 1.3025 0.7972 0.7972 0.8917 0.5286 0.5286 0.4121
0.4121 0.0869 0.0869 0.3689 0.3689 0.3380 0.3380 0.3019 0.3019 0.2583
0.2847 0.2847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14450.02703608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 71.74853076
PAW double counting = 3828709.20811758 -3828299.85309871
entropy T*S EENTRO = -0.00367399
eigenvalues EBANDS = -1258.61603531
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.54595548 eV
energy without entropy = 943.54962947 energy(sigma->0) = 943.54718014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) : 0.6433447E+01 (-0.7374183E+00)
number of electron 168.0000065 magnetization
augmentation part 0.5211752 magnetization
Broyden mixing:
rms(total) = 0.91544E+01 rms(broyden)= 0.91536E+01
rms(prec ) = 0.92840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
2.2953 2.2953 1.5601 1.5601 0.8042 0.8042 0.8166 0.5595 0.5595 0.4009
0.4009 0.0869 0.0869 0.3392 0.3392 0.3690 0.3690 0.3019 0.3019 0.3400
0.2902 0.2902 0.2610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14463.39523883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 72.89674774
PAW double counting = 3830717.65104303 -3830308.60687906
entropy T*S EENTRO = -0.00766290
eigenvalues EBANDS = -1239.64775865
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.97940255 eV
energy without entropy = 949.98706545 energy(sigma->0) = 949.98195685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.9964719E+00 (-0.1216787E+01)
number of electron 168.0000051 magnetization
augmentation part -0.3464346 magnetization
Broyden mixing:
rms(total) = 0.89970E+01 rms(broyden)= 0.89962E+01
rms(prec ) = 0.91972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6759
2.4912 2.4912 1.5079 1.5079 0.8109 0.8109 0.8331 0.6163 0.6163 0.4150
0.4150 0.0869 0.0869 0.3764 0.3764 0.3739 0.3739 0.3037 0.3037 0.3467
0.2796 0.2796 0.2659 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14483.82083518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.73628216
PAW double counting = 3839298.35625548 -3838889.42111877
entropy T*S EENTRO = 0.06457219
eigenvalues EBANDS = -1219.02843263
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.97587448 eV
energy without entropy = 950.91130230 energy(sigma->0) = 950.95435042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) : 0.2638096E+01 (-0.2222537E+01)
number of electron 168.0000044 magnetization
augmentation part 0.6392543 magnetization
Broyden mixing:
rms(total) = 0.92149E+01 rms(broyden)= 0.92144E+01
rms(prec ) = 0.92834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6615
2.5074 2.5074 1.5451 1.5451 0.8205 0.8205 0.8300 0.6085 0.6085 0.4114
0.4114 0.4118 0.4118 0.0869 0.0869 0.3512 0.3512 0.3030 0.3030 0.3400
0.2788 0.2788 0.2687 0.2248 0.2248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14485.32763407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.86297798
PAW double counting = 3800895.32541933 -3800486.60613129
entropy T*S EENTRO = 0.00531199
eigenvalues EBANDS = -1214.73512452
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.61397065 eV
energy without entropy = 953.60865866 energy(sigma->0) = 953.61219998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) : 0.1268466E+00 (-0.1201638E+00)
number of electron 168.0000059 magnetization
augmentation part 0.3505226 magnetization
Broyden mixing:
rms(total) = 0.87027E+01 rms(broyden)= 0.87024E+01
rms(prec ) = 0.87721E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
2.4453 2.4453 1.8076 1.8076 0.8367 0.8367 0.8503 0.6720 0.6720 0.4794
0.4794 0.4138 0.4138 0.0869 0.0869 0.3042 0.3042 0.3353 0.3353 0.3466
0.3466 0.2790 0.2790 0.2652 0.2764 0.1352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14486.30403057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 73.95734221
PAW double counting = 3805687.99371823 -3805279.26842045
entropy T*S EENTRO = 0.01567351
eigenvalues EBANDS = -1213.74261688
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.74081729 eV
energy without entropy = 953.72514378 energy(sigma->0) = 953.73559278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1071
total energy-change (2. order) : 0.1022890E+01 (-0.1980934E+00)
number of electron 168.0000049 magnetization
augmentation part 0.2881114 magnetization
Broyden mixing:
rms(total) = 0.81138E+01 rms(broyden)= 0.81137E+01
rms(prec ) = 0.81805E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6802
2.2267 2.2267 2.0632 2.0632 0.8829 0.8829 0.7329 0.7329 0.7587 0.5756
0.5756 0.4110 0.4110 0.0869 0.0869 0.4054 0.4054 0.3335 0.3335 0.3053
0.3053 0.2811 0.2811 0.3305 0.2614 0.2614 0.1444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14501.19277017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.45036497
PAW double counting = 3807064.49306227 -3806655.93961732
entropy T*S EENTRO = -0.01228230
eigenvalues EBANDS = -1198.12420092
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.76370775 eV
energy without entropy = 954.77599005 energy(sigma->0) = 954.76780185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) : 0.2735774E+00 (-0.2690413E+00)
number of electron 168.0000030 magnetization
augmentation part 0.3365053 magnetization
Broyden mixing:
rms(total) = 0.73775E+01 rms(broyden)= 0.73773E+01
rms(prec ) = 0.74701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
2.4377 2.4377 2.1451 2.1451 0.8983 0.8983 0.7500 0.7500 0.7605 0.6185
0.6185 0.4080 0.4080 0.0869 0.0869 0.3948 0.3948 0.3424 0.3424 0.3035
0.3035 0.2823 0.2823 0.3140 0.3140 0.2649 0.2649 0.1487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14512.94962321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 74.97617960
PAW double counting = 3831569.03948865 -3831160.56291110
entropy T*S EENTRO = -0.03732919
eigenvalues EBANDS = -1186.51767086
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.03728513 eV
energy without entropy = 955.07461431 energy(sigma->0) = 955.04972819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) :-0.5402090E+00 (-0.8167244E-01)
number of electron 168.0000032 magnetization
augmentation part 0.3350214 magnetization
Broyden mixing:
rms(total) = 0.69184E+01 rms(broyden)= 0.69184E+01
rms(prec ) = 0.70471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7070
2.4829 2.4829 2.2550 2.2550 0.9308 0.9308 0.7883 0.7883 0.7235 0.6769
0.6769 0.4106 0.4106 0.0869 0.0869 0.4156 0.4156 0.4095 0.4095 0.3390
0.3390 0.3047 0.3047 0.3444 0.2807 0.2807 0.2632 0.2632 0.1477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14521.78315450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 75.20150167
PAW double counting = 3856558.39144411 -3856149.97621934
entropy T*S EENTRO = 0.01399276
eigenvalues EBANDS = -1178.43963977
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.49707615 eV
energy without entropy = 954.48308339 energy(sigma->0) = 954.49241189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1251
total energy-change (2. order) : 0.2181356E+01 (-0.2767477E+00)
number of electron 168.0000021 magnetization
augmentation part -0.1994140 magnetization
Broyden mixing:
rms(total) = 0.64423E+01 rms(broyden)= 0.64422E+01
rms(prec ) = 0.64901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7109
2.6944 2.6944 2.1281 2.1281 0.9583 0.9583 0.7999 0.7999 0.7807 0.7807
0.7681 0.4125 0.4125 0.4760 0.4760 0.0869 0.0869 0.4148 0.4148 0.3425
0.3425 0.3045 0.3045 0.3506 0.2814 0.2814 0.2590 0.2462 0.1950 0.1474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14536.51863774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 76.41098956
PAW double counting = 3885865.97672139 -3885457.78703289
entropy T*S EENTRO = -0.03771758
eigenvalues EBANDS = -1162.45504163
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.67843233 eV
energy without entropy = 956.71614991 energy(sigma->0) = 956.69100486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1026
total energy-change (2. order) :-0.4985791E+00 (-0.6647267E+00)
number of electron 168.0000018 magnetization
augmentation part -0.9753555 magnetization
Broyden mixing:
rms(total) = 0.61310E+01 rms(broyden)= 0.61298E+01
rms(prec ) = 0.62565E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
2.6763 2.6763 2.2060 1.9996 1.0340 1.0340 0.7864 0.7864 0.8002 0.7017
0.7017 0.4908 0.4908 0.4133 0.4133 0.0869 0.0869 0.4127 0.4127 0.3432
0.3432 0.3043 0.3043 0.3335 0.2828 0.2828 0.2605 0.2310 0.2134 0.2134
0.1486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14551.65393009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.27691791
PAW double counting = 3905896.51684156 -3905488.51720006
entropy T*S EENTRO = -0.00036546
eigenvalues EBANDS = -1148.53156190
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.17985319 eV
energy without entropy = 956.18021864 energy(sigma->0) = 956.17997500
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) : 0.1167981E+00 (-0.2602212E-01)
number of electron 168.0000013 magnetization
augmentation part -1.0635958 magnetization
Broyden mixing:
rms(total) = 0.57137E+01 rms(broyden)= 0.57136E+01
rms(prec ) = 0.58495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6892
2.5860 2.5860 2.2644 2.2644 1.0403 1.0403 0.7827 0.7827 0.7559 0.6578
0.6578 0.3958 0.3958 0.4125 0.4125 0.4565 0.4565 0.0869 0.0869 0.4279
0.4279 0.3435 0.3435 0.3046 0.3046 0.3510 0.2809 0.2809 0.2569 0.2569
0.2066 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14556.52688595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.61299190
PAW double counting = 3911381.40742386 -3910973.44160115
entropy T*S EENTRO = -0.00426466
eigenvalues EBANDS = -1143.84016392
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.29665130 eV
energy without entropy = 956.30091596 energy(sigma->0) = 956.29807285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.1368298E+00 (-0.7534732E-02)
number of electron 168.0000014 magnetization
augmentation part -1.0569871 magnetization
Broyden mixing:
rms(total) = 0.57979E+01 rms(broyden)= 0.57979E+01
rms(prec ) = 0.59286E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6789
2.5854 2.5854 2.2854 2.2854 1.0364 1.0364 0.7804 0.7804 0.7511 0.6616
0.6616 0.4785 0.4785 0.4120 0.4120 0.4598 0.4598 0.0869 0.0869 0.4275
0.4275 0.3501 0.3432 0.3432 0.3046 0.3046 0.2811 0.2811 0.2569 0.2539
0.1789 0.1789 0.1485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14555.91733155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.56579036
PAW double counting = 3912528.65543757 -3912120.63709165
entropy T*S EENTRO = 0.00060685
eigenvalues EBANDS = -1144.32308174
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.43348107 eV
energy without entropy = 956.43287422 energy(sigma->0) = 956.43327878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.1261255E+00 (-0.3335173E-02)
number of electron 168.0000015 magnetization
augmentation part -1.0775663 magnetization
Broyden mixing:
rms(total) = 0.58493E+01 rms(broyden)= 0.58493E+01
rms(prec ) = 0.59893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6930
2.5808 2.5808 2.2359 2.2359 1.0386 1.0386 0.7674 0.7674 0.7846 0.7846
0.7196 0.7196 0.7479 0.4124 0.4124 0.0869 0.0869 0.4325 0.4325 0.4183
0.4183 0.3843 0.3843 0.3576 0.3411 0.3411 0.3046 0.3046 0.2803 0.2803
0.2590 0.2590 0.2165 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14557.35016056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.58601299
PAW double counting = 3912706.50844775 -3912298.48396535
entropy T*S EENTRO = 0.00466026
eigenvalues EBANDS = -1143.04679077
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.30735555 eV
energy without entropy = 956.30269529 energy(sigma->0) = 956.30580213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) : 0.1478648E+00 (-0.2975589E-01)
number of electron 168.0000018 magnetization
augmentation part -1.0881900 magnetization
Broyden mixing:
rms(total) = 0.60170E+01 rms(broyden)= 0.60169E+01
rms(prec ) = 0.61464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7162
2.6152 2.6152 2.2935 2.2935 1.1119 1.1119 1.0741 1.0741 0.7905 0.7905
0.6440 0.6440 0.5888 0.5888 0.6500 0.4101 0.4101 0.4551 0.4551 0.4341
0.4341 0.0869 0.0869 0.3425 0.3425 0.3046 0.3046 0.3677 0.2805 0.2805
0.2983 0.2573 0.2573 0.2244 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14562.23966888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 77.67904766
PAW double counting = 3907139.35947963 -3906731.36282933
entropy T*S EENTRO = 0.00359719
eigenvalues EBANDS = -1138.07355713
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 956.45522037 eV
energy without entropy = 956.45162317 energy(sigma->0) = 956.45402130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.1081119E+01 (-0.5752973E+00)
number of electron 168.0000010 magnetization
augmentation part -0.9177238 magnetization
Broyden mixing:
rms(total) = 0.58134E+01 rms(broyden)= 0.58128E+01
rms(prec ) = 0.58350E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7044
3.1156 2.2517 2.2517 2.1552 1.0161 1.0161 1.1229 1.1229 0.7979 0.7979
0.6948 0.6948 0.3268 0.5650 0.5650 0.5827 0.4102 0.4102 0.0869 0.0869
0.4782 0.4782 0.4350 0.4350 0.3423 0.3423 0.3046 0.3046 0.3920 0.2805
0.2805 0.3279 0.2590 0.2590 0.2212 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14574.79552967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.31483726
PAW double counting = 3894468.69505277 -3894060.91182091
entropy T*S EENTRO = -0.11837852
eigenvalues EBANDS = -1124.73697313
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.53633902 eV
energy without entropy = 957.65471754 energy(sigma->0) = 957.57579852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) :-0.2674888E+00 (-0.3545334E-01)
number of electron 168.0000005 magnetization
augmentation part -0.9833501 magnetization
Broyden mixing:
rms(total) = 0.58928E+01 rms(broyden)= 0.58927E+01
rms(prec ) = 0.59181E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7174
3.7302 2.2640 2.2640 1.6952 1.0675 1.1714 1.1714 0.9634 0.9634 0.7979
0.7979 0.7157 0.7157 0.5558 0.5558 0.6204 0.4102 0.4102 0.4850 0.4850
0.4346 0.4346 0.0869 0.0869 0.3423 0.3423 0.3046 0.3046 0.3688 0.2805
0.2805 0.2797 0.2624 0.2655 0.2655 0.2157 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14578.02747725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.48408519
PAW double counting = 3897374.86418009 -3896967.12706695
entropy T*S EENTRO = -0.10096496
eigenvalues EBANDS = -1121.91305713
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.26885021 eV
energy without entropy = 957.36981517 energy(sigma->0) = 957.30250520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1215
total energy-change (2. order) :-0.1854949E+00 (-0.1100805E-01)
number of electron 168.0000001 magnetization
augmentation part -1.0962669 magnetization
Broyden mixing:
rms(total) = 0.57266E+01 rms(broyden)= 0.57266E+01
rms(prec ) = 0.57569E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7131
3.1177 2.1704 2.1704 2.1675 1.1675 1.1675 1.2654 1.2654 0.7982 0.7982
0.6616 0.6616 0.7079 0.7079 0.5324 0.5324 0.4103 0.4103 0.5413 0.5088
0.5088 0.0869 0.0869 0.4383 0.4383 0.3421 0.3421 0.3046 0.3046 0.2805
0.2805 0.3574 0.3387 0.3387 0.2601 0.2601 0.2194 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14580.04872438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.60982233
PAW double counting = 3903133.36945748 -3902725.64693827
entropy T*S EENTRO = -0.09131620
eigenvalues EBANDS = -1120.19809685
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.08335532 eV
energy without entropy = 957.17467152 energy(sigma->0) = 957.11379406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1179
total energy-change (2. order) : 0.1081479E+01 (-0.8254898E-01)
number of electron 168.0000011 magnetization
augmentation part -0.7364065 magnetization
Broyden mixing:
rms(total) = 0.61278E+01 rms(broyden)= 0.61277E+01
rms(prec ) = 0.61471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7500
4.5936 1.9734 1.9734 1.7878 1.7878 1.2945 1.2945 1.2060 0.8170 0.8170
0.7299 0.7299 0.7081 0.7081 0.5710 0.5710 0.6144 0.4103 0.4103 0.0869
0.0869 0.4952 0.4952 0.4296 0.4244 0.4244 0.3612 0.3612 0.3416 0.3416
0.3046 0.3046 0.3450 0.2805 0.2805 0.2598 0.2598 0.2197 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14572.97641828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.37812480
PAW double counting = 3877692.72889480 -3877285.06806418
entropy T*S EENTRO = -0.09425875
eigenvalues EBANDS = -1125.89259514
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.16483447 eV
energy without entropy = 958.25909322 energy(sigma->0) = 958.19625406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) :-0.3332511E+00 (-0.1381166E+00)
number of electron 168.0000003 magnetization
augmentation part -0.6775877 magnetization
Broyden mixing:
rms(total) = 0.64378E+01 rms(broyden)= 0.64376E+01
rms(prec ) = 0.64858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7330
4.6177 1.9675 1.9675 1.7876 1.7876 1.3046 1.3046 1.2141 0.8184 0.8184
0.7317 0.7317 0.7074 0.7074 0.5742 0.5742 0.5911 0.4103 0.4103 0.0869
0.0869 0.4967 0.4967 0.4350 0.4260 0.4260 0.3581 0.3581 0.3414 0.3414
0.3046 0.3046 0.3442 0.2805 0.2805 0.2598 0.2598 0.2198 0.0396 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14579.28186795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.93296736
PAW double counting = 3878169.87063692 -3877762.45251223
entropy T*S EENTRO = -0.01924327
eigenvalues EBANDS = -1120.30754864
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.83158341 eV
energy without entropy = 957.85082668 energy(sigma->0) = 957.83799783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2103325E-01 (-0.9286433E-02)
number of electron 168.0000003 magnetization
augmentation part -0.6855941 magnetization
Broyden mixing:
rms(total) = 0.64498E+01 rms(broyden)= 0.64498E+01
rms(prec ) = 0.64997E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7235
4.7545 1.9549 1.9549 1.7739 1.7739 1.2681 1.2681 1.1773 0.8196 0.8196
0.7328 0.7328 0.7171 0.7171 0.5713 0.5713 0.2256 0.4103 0.4103 0.5262
0.5262 0.0869 0.0869 0.5018 0.4293 0.4293 0.4393 0.3046 0.3046 0.3412
0.3412 0.3551 0.3551 0.2805 0.2805 0.3421 0.2597 0.2597 0.2201 0.1480
0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14579.11537262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.93291351
PAW double counting = 3877775.01443379 -3877367.60156888
entropy T*S EENTRO = -0.01648814
eigenvalues EBANDS = -1120.49251873
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.81055016 eV
energy without entropy = 957.82703830 energy(sigma->0) = 957.81604621
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 1431
total energy-change (2. order) :-0.8382353E-01 (-0.2471342E-02)
number of electron 168.0000002 magnetization
augmentation part -0.7153844 magnetization
Broyden mixing:
rms(total) = 0.64207E+01 rms(broyden)= 0.64207E+01
rms(prec ) = 0.64740E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7253
4.6302 2.0117 2.0117 1.7374 1.7374 1.3738 1.3738 1.0898 0.8223 0.8223
0.7502 0.7502 0.7089 0.7089 0.5813 0.5813 0.3891 0.3891 0.5668 0.5668
0.4103 0.4103 0.0869 0.0869 0.4321 0.4321 0.4625 0.3046 0.3046 0.3415
0.3415 0.3557 0.3557 0.2805 0.2805 0.3800 0.3529 0.3529 0.2600 0.2600
0.2196 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14579.91418479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.98423343
PAW double counting = 3878665.27427422 -3878257.85097018
entropy T*S EENTRO = -0.02607526
eigenvalues EBANDS = -1119.82970201
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.72672663 eV
energy without entropy = 957.75280188 energy(sigma->0) = 957.73541838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.9969490E-01 (-0.7859745E-02)
number of electron 168.0000002 magnetization
augmentation part -0.6956351 magnetization
Broyden mixing:
rms(total) = 0.63160E+01 rms(broyden)= 0.63160E+01
rms(prec ) = 0.63683E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
4.3257 1.8630 1.8630 1.7448 1.7448 1.5278 1.5278 1.2110 0.9502 0.9502
0.8274 0.8274 0.7411 0.7411 0.5930 0.5930 0.5450 0.5450 0.4102 0.4102
0.0869 0.0869 0.4250 0.4250 0.4751 0.4751 0.4626 0.4626 0.4334 0.4334
0.3422 0.3422 0.3046 0.3046 0.3526 0.3428 0.3428 0.2805 0.2805 0.2599
0.2599 0.2196 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14579.92832108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.90147235
PAW double counting = 3874125.99241945 -3873718.60667513
entropy T*S EENTRO = -0.05060844
eigenvalues EBANDS = -1119.57101685
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.82642153 eV
energy without entropy = 957.87702996 energy(sigma->0) = 957.84329101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.8251443E-01 (-0.1190715E+00)
number of electron 168.0000005 magnetization
augmentation part -0.5304711 magnetization
Broyden mixing:
rms(total) = 0.62214E+01 rms(broyden)= 0.62213E+01
rms(prec ) = 0.63060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
4.2296 2.0263 1.7556 1.7556 1.5325 1.5325 1.4099 1.4099 1.0629 1.0629
0.8196 0.8196 0.7408 0.7408 0.6086 0.6086 0.5571 0.5571 0.4101 0.4101
0.0869 0.0869 0.4847 0.4847 0.4761 0.4025 0.4025 0.4340 0.4340 0.4081
0.3424 0.3424 0.3046 0.3046 0.3478 0.2805 0.2805 0.3167 0.3167 0.2967
0.2600 0.2600 0.2196 0.1480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14583.26302413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.74897126
PAW double counting = 3863727.85316389 -3863320.57368683
entropy T*S EENTRO = -0.01836002
eigenvalues EBANDS = -1116.09230830
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.74390710 eV
energy without entropy = 957.76226712 energy(sigma->0) = 957.75002711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1214377E+00 (-0.1317284E-01)
number of electron 168.0000006 magnetization
augmentation part -0.5239474 magnetization
Broyden mixing:
rms(total) = 0.57682E+01 rms(broyden)= 0.57682E+01
rms(prec ) = 0.58480E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.9297 1.9297 2.0000 2.0000 1.3151 1.3151 1.2116 1.2116 1.0222 1.0222
0.6958 0.6958 0.7510 0.7510 0.6343 0.6343 0.4567 0.4567 0.3650 0.3650
0.0448 0.0448 0.5320 0.5320 0.4913 0.4913 0.1079 0.3826 0.3826 0.3119
0.3119 0.3778 0.3778 0.1825 0.3740 0.2511 0.2511 0.3085 0.2827 0.2827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14584.43205371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.73262403
PAW double counting = 3864109.23037360 -3863701.96340467
entropy T*S EENTRO = -0.01721892
eigenvalues EBANDS = -1114.77412677
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.86534478 eV
energy without entropy = 957.88256370 energy(sigma->0) = 957.87108442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1188
total energy-change (2. order) : 0.1359735E-01 (-0.5307118E-01)
number of electron 168.0000012 magnetization
augmentation part -0.3641324 magnetization
Broyden mixing:
rms(total) = 0.67128E+01 rms(broyden)= 0.67127E+01
rms(prec ) = 0.67902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6730
1.8624 1.8624 1.9337 1.9337 1.3544 1.3544 1.2550 1.2550 1.0598 1.0598
0.7316 0.7316 0.7437 0.7437 0.6531 0.6531 0.4249 0.4249 0.4680 0.4680
0.6055 0.0537 0.0537 0.5189 0.4681 0.4681 0.4323 0.4323 0.1042 0.2705
0.2705 0.3387 0.3387 0.1414 0.2995 0.2995 0.3747 0.3747 0.3195 0.2489
0.2060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14582.93459219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.67340247
PAW double counting = 3847317.06840535 -3846909.92608524
entropy T*S EENTRO = -0.03737167
eigenvalues EBANDS = -1116.05396781
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 957.87894213 eV
energy without entropy = 957.91631380 energy(sigma->0) = 957.89139936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1278
total energy-change (2. order) : 0.3267549E+00 (-0.1774025E-01)
number of electron 168.0000015 magnetization
augmentation part -0.3504648 magnetization
Broyden mixing:
rms(total) = 0.62999E+01 rms(broyden)= 0.62999E+01
rms(prec ) = 0.63598E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6881
2.2675 1.8359 1.8359 1.9591 1.3030 1.3030 1.2012 1.2012 1.2013 1.2013
0.7751 0.7751 0.7098 0.7098 0.7315 0.7315 0.4447 0.4447 0.0571 0.0571
0.5487 0.5487 0.6112 0.4278 0.4278 0.5219 0.4697 0.4697 0.2979 0.2979
0.0990 0.3337 0.3337 0.4337 0.4337 0.3993 0.1541 0.2981 0.2981 0.3140
0.2171 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14582.80653875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.68935482
PAW double counting = 3850124.52590974 -3849717.42934319
entropy T*S EENTRO = -0.04951331
eigenvalues EBANDS = -1115.81332350
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.20569703 eV
energy without entropy = 958.25521035 energy(sigma->0) = 958.22220147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1287
total energy-change (2. order) : 0.1873149E+00 (-0.6397603E-01)
number of electron 168.0000020 magnetization
augmentation part -0.2955353 magnetization
Broyden mixing:
rms(total) = 0.57384E+01 rms(broyden)= 0.57383E+01
rms(prec ) = 0.57920E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6908
2.1784 1.8931 1.8931 1.9406 1.2887 1.2887 1.1178 1.1178 1.2742 1.2742
0.8719 0.8719 0.7096 0.7096 0.7808 0.7808 0.6213 0.6213 0.4475 0.4475
0.0545 0.0545 0.4436 0.4436 0.5156 0.5156 0.5291 0.5291 0.2590 0.2590
0.4517 0.4517 0.3437 0.3437 0.1133 0.1505 0.3913 0.3913 0.2828 0.2828
0.3099 0.2203 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14583.34397167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.55955261
PAW double counting = 3844451.84714115 -3844044.81912824
entropy T*S EENTRO = -0.04633491
eigenvalues EBANDS = -1114.89339826
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.39301190 eV
energy without entropy = 958.43934682 energy(sigma->0) = 958.40845687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.1641705E+00 (-0.1026554E-01)
number of electron 168.0000022 magnetization
augmentation part -0.3476702 magnetization
Broyden mixing:
rms(total) = 0.56624E+01 rms(broyden)= 0.56624E+01
rms(prec ) = 0.56996E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.0904 2.0904 1.8595 1.8595 1.2749 1.2749 1.3156 1.3156 1.3400 1.3400
0.8519 0.8519 0.8640 0.8640 0.6966 0.6966 0.6318 0.6318 0.4417 0.4417
0.6103 0.0552 0.0552 0.5272 0.5272 0.3502 0.3502 0.0830 0.5074 0.4064
0.4064 0.4379 0.4379 0.1571 0.3085 0.3085 0.3557 0.3557 0.2128 0.2128
0.3303 0.3303 0.3573 0.3005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14582.80269998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.58517630
PAW double counting = 3846685.92621623 -3846278.89500865
entropy T*S EENTRO = -0.07855853
eigenvalues EBANDS = -1115.26709423
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.55718236 eV
energy without entropy = 958.63574089 energy(sigma->0) = 958.58336853
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) : 0.1563842E+00 (-0.2349761E-01)
number of electron 168.0000023 magnetization
augmentation part -0.4296402 magnetization
Broyden mixing:
rms(total) = 0.56409E+01 rms(broyden)= 0.56409E+01
rms(prec ) = 0.56556E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6912
2.0836 2.0031 2.0031 1.5578 1.5578 1.5991 1.1373 1.1373 1.0646 1.0646
0.7716 0.7716 0.7716 0.7716 0.6559 0.6559 0.4351 0.4351 0.7111 0.2434
0.2434 0.4695 0.4695 0.5256 0.5256 0.3611 0.3611 0.0829 0.0829 0.0786
0.1494 0.1494 0.3007 0.3007 0.4164 0.4164 0.3720 0.3189 0.3189 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14581.50737116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.60767783
PAW double counting = 3848663.82095263 -3848256.78857410
entropy T*S EENTRO = -0.10480723
eigenvalues EBANDS = -1116.40346266
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 958.71356653 eV
energy without entropy = 958.81837376 energy(sigma->0) = 958.74850227
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1341
total energy-change (2. order) :-0.8785907E+01 (-0.4280967E+01)
number of electron 168.0000054 magnetization
augmentation part -0.7966647 magnetization
Broyden mixing:
rms(total) = 0.79497E+01 rms(broyden)= 0.79491E+01
rms(prec ) = 0.81203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
2.1034 1.9762 1.9762 1.5299 1.5299 1.6530 1.2034 1.2034 1.3228 0.8151
0.8151 0.7475 0.7475 0.7337 0.7337 0.7827 0.5582 0.5582 0.4189 0.4189
0.2361 0.2361 0.1190 0.1190 0.3629 0.3629 0.0693 0.4977 0.4977 0.1113
0.3141 0.3141 0.1507 0.4962 0.4962 0.4681 0.3917 0.3917 0.2787 0.3008
0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14603.48437842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.08057900
PAW double counting = 3785903.35930799 -3785496.57050418
entropy T*S EENTRO = -0.01665608
eigenvalues EBANDS = -1102.52983954
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.92766000 eV
energy without entropy = 949.94431608 energy(sigma->0) = 949.93321202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) :-0.4643674E+00 (-0.2285485E+00)
number of electron 168.0000053 magnetization
augmentation part -0.8072212 magnetization
Broyden mixing:
rms(total) = 0.80054E+01 rms(broyden)= 0.80053E+01
rms(prec ) = 0.81625E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6909
2.1034 1.9790 1.9790 1.4912 1.4912 1.5130 1.5130 1.1082 1.1082 0.9312
0.9312 0.7374 0.7374 0.8037 0.7153 0.7153 0.3962 0.3962 0.2837 0.2837
0.1727 0.1727 0.4983 0.4983 0.5276 0.5276 0.5848 0.5848 0.0674 0.1039
0.2528 0.2528 0.3392 0.3392 0.5245 0.1634 0.4590 0.4227 0.3640 0.3640
0.3047 0.2773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14621.00959624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.44187594
PAW double counting = 3773056.85068192 -3772649.98845648
entropy T*S EENTRO = -0.00484979
eigenvalues EBANDS = -1085.91551403
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 949.46329255 eV
energy without entropy = 949.46814233 energy(sigma->0) = 949.46490914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) :-0.4905425E+00 (-0.2347942E+00)
number of electron 168.0000051 magnetization
augmentation part -0.7489404 magnetization
Broyden mixing:
rms(total) = 0.79173E+01 rms(broyden)= 0.79167E+01
rms(prec ) = 0.80388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6876
2.0484 2.0484 2.0784 1.4857 1.4857 1.5035 1.5035 0.9303 0.9303 0.9885
0.9885 0.7455 0.7455 0.5899 0.5899 0.8414 0.6766 0.6766 0.7287 0.7287
0.2680 0.2680 0.3221 0.3221 0.4901 0.4901 0.5707 0.5533 0.4487 0.4487
0.0836 0.0836 0.0932 0.0932 0.1343 0.2940 0.2940 0.3675 0.3675 0.3691
0.2935 0.2935 0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14641.27643546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.89302556
PAW double counting = 3773830.42880384 -3773423.44620318
entropy T*S EENTRO = -0.01564259
eigenvalues EBANDS = -1066.69994935
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.97275005 eV
energy without entropy = 948.98839264 energy(sigma->0) = 948.97796425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.5507517E+00 (-0.5283617E-01)
number of electron 168.0000057 magnetization
augmentation part -0.6155532 magnetization
Broyden mixing:
rms(total) = 0.78789E+01 rms(broyden)= 0.78787E+01
rms(prec ) = 0.79955E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
2.1913 2.1913 2.0307 1.5263 1.5263 1.5124 1.5124 1.0455 1.0455 1.0127
1.0127 0.7738 0.7738 0.8316 0.6621 0.6621 0.6886 0.6886 0.6674 0.6674
0.3761 0.3761 0.5650 0.5650 0.5837 0.5837 0.2374 0.2374 0.4693 0.4693
0.3905 0.3905 0.0752 0.0752 0.0793 0.1522 0.1522 0.2771 0.2771 0.3819
0.3819 0.3352 0.2990 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14647.69510423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.97770365
PAW double counting = 3779292.88837213 -3778885.83429464
entropy T*S EENTRO = 0.00045235
eigenvalues EBANDS = -1061.00428214
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.42199833 eV
energy without entropy = 948.42154598 energy(sigma->0) = 948.42184755
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) :-0.2375204E+00 (-0.2132221E+00)
number of electron 168.0000054 magnetization
augmentation part -0.3732355 magnetization
Broyden mixing:
rms(total) = 0.71727E+01 rms(broyden)= 0.71724E+01
rms(prec ) = 0.72848E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.5190 2.1143 1.9992 1.9992 1.6708 1.6708 0.9774 0.9774 0.9404 0.9404
0.7793 0.7793 0.8003 0.7492 0.7492 0.6470 0.6470 0.4859 0.4859 0.4829
0.4829 0.2037 0.2037 0.2892 0.2892 0.3893 0.3893 0.0483 0.0483 0.4946
0.4678 0.0952 0.1704 0.1704 0.3753 0.3753 0.3398 0.3398 0.2607 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14659.19263196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.05278563
PAW double counting = 3798238.34096663 -3797831.27893855
entropy T*S EENTRO = 0.08204032
eigenvalues EBANDS = -1049.90889535
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.18447793 eV
energy without entropy = 948.10243761 energy(sigma->0) = 948.15713116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.5801601E-01 (-0.3074878E+00)
number of electron 168.0000068 magnetization
augmentation part 0.0073136 magnetization
Broyden mixing:
rms(total) = 0.69204E+01 rms(broyden)= 0.69188E+01
rms(prec ) = 0.70404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7080
2.3523 2.0642 2.0642 2.0780 1.7763 1.7763 1.1780 1.1780 1.4475 0.8828
0.8828 0.5735 0.5735 0.5776 0.5776 0.6783 0.6783 0.4917 0.4917 0.6097
0.6097 0.3342 0.3342 0.5323 0.2467 0.2467 0.0422 0.0711 0.0711 0.3898
0.3898 0.4432 0.1722 0.1722 0.3732 0.3732 0.3238 0.3238 0.1901 0.2062
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14658.34794462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.94309395
PAW double counting = 3813098.51290717 -3812691.38701423
entropy T*S EENTRO = -0.00081334
eigenvalues EBANDS = -1050.56688622
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 948.24249395 eV
energy without entropy = 948.24330729 energy(sigma->0) = 948.24276506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3732716E+00 (-0.2837310E-01)
number of electron 168.0000069 magnetization
augmentation part 0.0540273 magnetization
Broyden mixing:
rms(total) = 0.66453E+01 rms(broyden)= 0.66451E+01
rms(prec ) = 0.67774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
2.0973 2.0973 2.2954 2.0597 1.7603 1.7603 1.2910 1.2910 1.4370 0.8946
0.8946 0.7988 0.7988 0.5641 0.5641 0.4769 0.4769 0.6108 0.6108 0.4839
0.4839 0.6021 0.6021 0.5265 0.5265 0.3031 0.3031 0.3965 0.3965 0.2308
0.2308 0.0530 0.0530 0.0563 0.3799 0.3799 0.1762 0.1762 0.2947 0.2947
0.1873 0.2555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14665.71514714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.05977512
PAW double counting = 3820094.63495897 -3819687.43866508
entropy T*S EENTRO = 0.02348870
eigenvalues EBANDS = -1043.78433946
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.86922233 eV
energy without entropy = 947.84573363 energy(sigma->0) = 947.86139277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) :-0.2894655E+00 (-0.3671120E-01)
number of electron 168.0000058 magnetization
augmentation part 0.0830563 magnetization
Broyden mixing:
rms(total) = 0.62326E+01 rms(broyden)= 0.62325E+01
rms(prec ) = 0.63798E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7191
2.2879 2.2879 2.1968 1.6238 1.6238 1.2776 1.2776 1.4169 1.4169 1.1033
1.1033 0.8958 0.8958 0.5808 0.5808 0.7308 0.7308 0.5876 0.5876 0.3441
0.3441 0.5032 0.5032 0.2873 0.2873 0.0838 0.0838 0.0465 0.1205 0.1205
0.3979 0.3979 0.5517 0.5517 0.4834 0.4834 0.3849 0.3849 0.3777 0.2946
0.2946 0.2003 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14673.42095840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.19901222
PAW double counting = 3829584.56109382 -3829177.35756452
entropy T*S EENTRO = -0.02502475
eigenvalues EBANDS = -1036.46595271
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.57975688 eV
energy without entropy = 947.60478163 energy(sigma->0) = 947.58809847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6471108E+00 (-0.2665935E-01)
number of electron 168.0000052 magnetization
augmentation part 0.1537721 magnetization
Broyden mixing:
rms(total) = 0.61593E+01 rms(broyden)= 0.61592E+01
rms(prec ) = 0.63218E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.3949 2.1834 2.1834 1.7023 1.7023 1.4595 1.4595 1.2288 1.2288 1.1280
1.1280 0.9514 0.9514 0.6647 0.6647 0.7314 0.7314 0.3991 0.3991 0.4882
0.4882 0.5791 0.5791 0.2027 0.2027 0.6032 0.6032 0.2640 0.2640 0.0269
0.3763 0.3763 0.4742 0.4742 0.4384 0.4384 0.3806 0.3173 0.3173 0.0980
0.0980 0.2619 0.1897 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14682.21179458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.21056727
PAW double counting = 3837566.55857755 -3837159.40910115
entropy T*S EENTRO = -0.05434350
eigenvalues EBANDS = -1028.25041075
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.93264608 eV
energy without entropy = 946.98698958 energy(sigma->0) = 946.95076058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) :-0.1004483E+01 (-0.3168089E-01)
number of electron 168.0000053 magnetization
augmentation part 0.1704644 magnetization
Broyden mixing:
rms(total) = 0.59798E+01 rms(broyden)= 0.59798E+01
rms(prec ) = 0.61399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7396
2.6517 2.0324 2.0324 1.6602 1.6602 1.3086 1.3086 1.2609 1.2609 1.3376
1.0521 1.0521 0.8326 0.8326 0.6572 0.6572 0.5287 0.5287 0.4027 0.4027
0.5831 0.5831 0.3891 0.3891 0.4232 0.4232 0.2200 0.2200 0.4354 0.4354
0.0435 0.0843 0.0843 0.1509 0.1509 0.2623 0.2623 0.2589 0.3632 0.3632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14695.58493240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.22928715
PAW double counting = 3860819.85852042 -3860412.72796081
entropy T*S EENTRO = -0.05976188
eigenvalues EBANDS = -1015.87614021
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 945.92816348 eV
energy without entropy = 945.98792537 energy(sigma->0) = 945.94808411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) :-0.6978815E+01 (-0.1624704E+01)
number of electron 168.0000072 magnetization
augmentation part 0.2992756 magnetization
Broyden mixing:
rms(total) = 0.66425E+01 rms(broyden)= 0.66421E+01
rms(prec ) = 0.69338E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7475
2.7124 1.9633 1.9633 1.6387 1.6387 1.6407 1.3498 1.3498 1.2930 1.2930
1.0019 1.0019 0.8911 0.8911 0.6542 0.6542 0.4313 0.4313 0.5176 0.5176
0.5883 0.5883 0.4306 0.4306 0.4115 0.4115 0.2046 0.2046 0.5203 0.4709
0.4709 0.0466 0.0466 0.1241 0.1241 0.2970 0.2970 0.1535 0.2519 0.3698
0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14747.83366818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.46574249
PAW double counting = 4003274.56587034 -4002867.33559263
entropy T*S EENTRO = -0.00227961
eigenvalues EBANDS = -970.99987535
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 938.94934829 eV
energy without entropy = 938.95162790 energy(sigma->0) = 938.95010816
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) :-0.1941428E+02 (-0.3837735E+01)
number of electron 168.0000049 magnetization
augmentation part 0.3649011 magnetization
Broyden mixing:
rms(total) = 0.72251E+01 rms(broyden)= 0.72246E+01
rms(prec ) = 0.75068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7354
2.7122 1.9702 1.9702 1.6692 1.6383 1.6383 1.3498 1.3498 1.2890 1.2890
0.9968 0.9968 0.8756 0.8756 0.6575 0.6575 0.4357 0.4357 0.5184 0.5184
0.5881 0.5881 0.3909 0.3909 0.2378 0.2378 0.4422 0.4422 0.5283 0.5283
0.0772 0.0772 0.0335 0.0473 0.3171 0.3171 0.3842 0.3842 0.4085 0.2283
0.2283 0.1636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14825.42640814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.32898136
PAW double counting = 4120719.78219689 -4120312.84982215
entropy T*S EENTRO = -0.06832949
eigenvalues EBANDS = -914.32070361
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 919.53506608 eV
energy without entropy = 919.60339557 energy(sigma->0) = 919.55784258
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 918
total energy-change (2. order) : 0.2517089E+02 (-0.2528815E+02)
number of electron 168.0000049 magnetization
augmentation part 0.2679211 magnetization
Broyden mixing:
rms(total) = 0.71473E+01 rms(broyden)= 0.71468E+01
rms(prec ) = 0.73842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7240
2.7014 1.9759 1.9759 1.7108 1.7108 1.3420 1.3420 1.6122 1.3233 1.3233
0.9870 0.9870 0.8835 0.8835 0.6562 0.6562 0.4356 0.4356 0.5245 0.5245
0.5881 0.5881 0.5425 0.5425 0.4067 0.4067 0.4212 0.4212 0.2480 0.2480
0.4030 0.3844 0.3844 0.3223 0.3223 0.0970 0.0970 0.0397 0.0534 0.0534
0.1982 0.1982 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14827.24863938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.37523219
PAW double counting = 4126276.52539364 -4125869.59859426
entropy T*S EENTRO = -0.08417698
eigenvalues EBANDS = -887.35240757
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.70595886 eV
energy without entropy = 944.79013584 energy(sigma->0) = 944.73401785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1127132E+02 (-0.3992111E+01)
number of electron 168.0000049 magnetization
augmentation part 0.2981611 magnetization
Broyden mixing:
rms(total) = 0.75259E+01 rms(broyden)= 0.75259E+01
rms(prec ) = 0.77894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
2.6978 1.9724 1.9724 1.7199 1.7199 1.6129 1.3328 1.3328 1.3231 1.3231
0.9545 0.9545 0.8960 0.8960 0.6550 0.6550 0.4331 0.4331 0.6137 0.6137
0.5117 0.5117 0.5419 0.5419 0.4482 0.4482 0.2748 0.2748 0.3674 0.3674
0.4056 0.3721 0.3721 0.3328 0.3328 0.0076 0.0393 0.0716 0.0716 0.1664
0.1664 0.1830 0.1830 0.1801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14830.21627816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.46260325
PAW double counting = 4131670.62875856 -4131263.69803293
entropy T*S EENTRO = -0.06764798
eigenvalues EBANDS = -895.76391694
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.43463702 eV
energy without entropy = 933.50228500 energy(sigma->0) = 933.45718635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 900
total energy-change (2. order) : 0.1143173E+02 (-0.2507119E+02)
number of electron 168.0000050 magnetization
augmentation part 0.2595590 magnetization
Broyden mixing:
rms(total) = 0.73933E+01 rms(broyden)= 0.73933E+01
rms(prec ) = 0.76245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6720
2.2366 1.9469 1.9469 1.7338 1.7338 1.0678 1.0678 1.2751 1.2751 1.1871
0.8827 0.8827 0.8291 0.6495 0.6495 0.6103 0.6103 0.4626 0.4626 0.4404
0.4404 0.0926 0.4933 0.4933 0.2474 0.2474 0.3966 0.3966 0.3644 0.3644
0.3000 0.3000 0.0060 0.0613 0.0613 0.0362 0.2114 0.1537 0.1537 0.1111
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14830.27024609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.46622174
PAW double counting = 4131622.91077849 -4131215.97951836
entropy T*S EENTRO = -0.08097241
eigenvalues EBANDS = -884.26905239
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.86636220 eV
energy without entropy = 944.94733461 energy(sigma->0) = 944.89335300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1206
total energy-change (2. order) :-0.2930029E+03 (-0.2827662E+03)
number of electron 168.0000045 magnetization
augmentation part 0.4723703 magnetization
Broyden mixing:
rms(total) = 0.90599E+01 rms(broyden)= 0.90417E+01
rms(prec ) = 0.93013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6518
2.1922 2.0023 2.0023 1.6025 1.6025 1.0751 1.0751 1.3545 1.3545 1.0393
0.8927 0.8927 0.9493 0.4460 0.4460 0.6177 0.6177 0.4437 0.4437 0.5884
0.5884 0.5340 0.4826 0.3938 0.3938 0.3947 0.3947 0.2970 0.2970 0.1905
0.1905 0.0997 0.0997 0.0320 0.0028 0.0185 0.0185 0.2105 0.1638 0.1638
0.1191
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14817.51716699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.84313537
PAW double counting = 4089217.31531025 -4088810.16482414
entropy T*S EENTRO = 0.00144589
eigenvalues EBANDS = -1189.70363864
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 651.86341296 eV
energy without entropy = 651.86196707 energy(sigma->0) = 651.86293100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1017
total energy-change (2. order) : 0.2828606E+03 (-0.7316552E+02)
number of electron 168.0000040 magnetization
augmentation part 0.2099172 magnetization
Broyden mixing:
rms(total) = 0.60288E+01 rms(broyden)= 0.60143E+01
rms(prec ) = 0.63076E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6598
2.2783 2.2783 1.9831 1.6105 1.6105 1.4805 1.0599 1.0599 1.2651 1.2651
0.9202 0.9202 0.7702 0.7702 0.1975 0.5313 0.5313 0.4023 0.4023 0.2567
0.2567 0.5420 0.5420 0.5115 0.4221 0.4221 0.4166 0.4166 0.4169 0.4169
0.2966 0.2966 0.2183 0.2183 0.0059 0.0059 0.0365 0.0365 0.1922 0.1651
0.1651 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14808.10619445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.61582674
PAW double counting = 4073098.14134868 -4072690.96876628
entropy T*S EENTRO = 0.00160331
eigenvalues EBANDS = -917.04895690
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 934.72401232 eV
energy without entropy = 934.72240901 energy(sigma->0) = 934.72347789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.3332413E+01 (-0.3235187E+01)
number of electron 168.0000041 magnetization
augmentation part 0.2249612 magnetization
Broyden mixing:
rms(total) = 0.62629E+01 rms(broyden)= 0.62622E+01
rms(prec ) = 0.65522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6543
2.3043 2.3043 1.9316 1.6963 1.6963 1.4376 1.2700 1.2700 1.0428 1.0428
0.8968 0.8968 0.8031 0.8031 0.5334 0.5334 0.4034 0.4034 0.2965 0.2965
0.2021 0.2021 0.5273 0.5273 0.5128 0.4747 0.4747 0.3972 0.3972 0.3981
0.3981 0.2940 0.2940 0.2235 0.2235 0.0114 0.0014 0.0308 0.0308 0.1203
0.1684 0.1684 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14814.52025322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.87883451
PAW double counting = 4077084.51323540 -4076677.39711646
entropy T*S EENTRO = -0.00800319
eigenvalues EBANDS = -913.16424906
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.39159921 eV
energy without entropy = 931.39960240 energy(sigma->0) = 931.39426694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.1417779E+01 (-0.1682747E+00)
number of electron 168.0000042 magnetization
augmentation part 0.2385641 magnetization
Broyden mixing:
rms(total) = 0.65044E+01 rms(broyden)= 0.65044E+01
rms(prec ) = 0.67879E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
2.3054 2.3054 1.9239 1.6321 1.6321 1.4302 1.2695 1.2695 1.0535 1.0535
0.9299 0.9299 0.8393 0.8393 0.4881 0.4881 0.5412 0.5412 0.1847 0.4063
0.4063 0.5470 0.5470 0.2269 0.2269 0.5165 0.4533 0.4533 0.3802 0.3802
0.4047 0.3948 0.3948 0.2584 0.2584 0.0219 0.0028 0.0438 0.0438 0.1343
0.1343 0.1892 0.1627 0.1627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14815.48671128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.80080958
PAW double counting = 4085455.97298258 -4085048.90502164
entropy T*S EENTRO = -0.00935229
eigenvalues EBANDS = -910.65247948
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 932.80937869 eV
energy without entropy = 932.81873098 energy(sigma->0) = 932.81249612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1125
total energy-change (2. order) : 0.1944454E+00 (-0.2623837E-01)
number of electron 168.0000041 magnetization
augmentation part 0.2393175 magnetization
Broyden mixing:
rms(total) = 0.65751E+01 rms(broyden)= 0.65751E+01
rms(prec ) = 0.68545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.2591 2.2591 1.5910 1.5910 1.5270 1.1957 1.1957 0.5497 1.0629 1.0629
0.7649 0.7649 0.8737 0.8737 0.5498 0.5498 0.4043 0.4043 0.2532 0.2532
0.5704 0.5704 0.4165 0.4165 0.4599 0.4248 0.4248 0.3774 0.3774 0.2333
0.2333 0.1418 0.1418 0.0044 0.0044 0.0240 0.1210 0.1210 0.1581 0.3180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14814.73602813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.77127860
PAW double counting = 4085851.45910187 -4085444.40232198
entropy T*S EENTRO = -0.00930365
eigenvalues EBANDS = -911.16805389
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 933.00382405 eV
energy without entropy = 933.01312769 energy(sigma->0) = 933.00692526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1719
total energy-change (2. order) :-0.1437808E+05 (-0.1291321E+05)
number of electron 168.0000039 magnetization
augmentation part -0.3950045 magnetization
Broyden mixing:
rms(total) = 0.16581E+02 rms(broyden)= 0.16513E+02
rms(prec ) = 0.17273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6220
2.2610 2.2610 1.5920 1.5920 1.5267 1.1955 1.1955 0.5547 1.0672 1.0672
0.7802 0.7802 0.8621 0.8621 0.5408 0.5408 0.3978 0.3978 0.5644 0.5644
0.2456 0.2456 0.4108 0.4108 0.3899 0.3899 0.4512 0.4037 0.4037 0.2434
0.2434 0.3153 0.1389 0.1389 0.1842 0.1231 0.1231 0.0237 0.0036 0.0036
0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14872.93271898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.46327666
PAW double counting = 4155725.57558145 -4155318.59136879
entropy T*S EENTRO = -0.00137369
eigenvalues EBANDS = -15232.67832730
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -13445.07577943 eV
energy without entropy = -13445.07440574 energy(sigma->0) = -13445.07532153
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 945
total energy-change (2. order) : 0.1439264E+05 (-0.9692278E+03)
number of electron 168.0000062 magnetization
augmentation part -0.0517135 magnetization
Broyden mixing:
rms(total) = 0.64783E+01 rms(broyden)= 0.63660E+01
rms(prec ) = 0.69574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
2.2767 2.2767 1.6540 1.6540 1.5333 1.1817 1.1817 0.5587 1.0629 1.0629
0.7916 0.7916 0.8776 0.8776 0.5703 0.5703 0.4082 0.4082 0.2568 0.2568
0.5523 0.5523 0.4386 0.4386 0.4594 0.4594 0.3874 0.3481 0.3481 0.3012
0.3012 0.2201 0.2201 0.1533 0.1533 0.1250 0.1250 0.0240 0.0141 0.0047
0.0008 0.0034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14872.09325889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 85.73379600
PAW double counting = 4155132.90021662 -4154725.88506585
entropy T*S EENTRO = -0.00759582
eigenvalues EBANDS = -844.17656805
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.56067525 eV
energy without entropy = 947.56827106 energy(sigma->0) = 947.56320718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1530
total energy-change (2. order) :-0.5661754E+04 (-0.5060019E+04)
number of electron 168.0000496 magnetization
augmentation part -0.6048770 magnetization
Broyden mixing:
rms(total) = 0.13226E+02 rms(broyden)= 0.13113E+02
rms(prec ) = 0.13921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6036
2.3159 2.3159 1.6462 1.6462 1.5226 0.6007 1.1723 1.1723 1.0637 1.0637
0.7928 0.7928 0.8779 0.8779 0.5716 0.5716 0.4075 0.4075 0.2568 0.2568
0.5480 0.5480 0.4300 0.4300 0.4608 0.4608 0.4135 0.3407 0.3407 0.3012
0.3012 0.2361 0.2361 0.1256 0.1256 0.1212 0.1212 0.0220 0.0220 0.0236
0.0046 0.0046 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14867.14288064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.57855976
PAW double counting = 4155613.19712477 -4155206.17871062
entropy T*S EENTRO = -0.02166764
eigenvalues EBANDS = -6507.71472247
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4714.19314561 eV
energy without entropy = -4714.17147797 energy(sigma->0) = -4714.18592306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) : 0.5661249E+04 (-0.8108640E+03)
number of electron 167.9999600 magnetization
augmentation part -0.2093878 magnetization
Broyden mixing:
rms(total) = 0.78060E+01 rms(broyden)= 0.76374E+01
rms(prec ) = 0.80615E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5900
2.3147 2.3147 1.6641 1.6641 1.5228 1.1255 1.1255 1.0071 1.0071 0.8186
0.8186 0.4450 0.7953 0.7953 0.6468 0.6468 0.6945 0.3921 0.3921 0.5133
0.5133 0.5151 0.2167 0.2167 0.4183 0.4183 0.4164 0.3206 0.3206 0.2504
0.2504 0.3023 0.1358 0.1358 0.2047 0.2047 0.1113 0.1113 0.1159 0.0382
0.0231 0.0053 0.0053 0.0038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14873.19404128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 87.11428370
PAW double counting = 4173248.61968873 -4172841.62157023
entropy T*S EENTRO = -0.01986614
eigenvalues EBANDS = -844.93149256
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.05615345 eV
energy without entropy = 947.07601959 energy(sigma->0) = 947.06277550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1233
total energy-change (2. order) :-0.1810266E+02 (-0.2069101E+02)
number of electron 167.9999954 magnetization
augmentation part 0.0452723 magnetization
Broyden mixing:
rms(total) = 0.65109E+01 rms(broyden)= 0.65030E+01
rms(prec ) = 0.68982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5805
2.2901 2.1020 1.6564 1.6564 1.1907 1.1907 1.2398 1.2398 0.5963 0.9296
0.9296 0.6735 0.6735 0.6287 0.6287 0.4610 0.4610 0.4574 0.4574 0.3630
0.3630 0.3153 0.3153 0.2650 0.2650 0.3520 0.3520 0.1415 0.1415 0.2085
0.2085 0.1184 0.1184 0.1224 0.0313 0.0313 0.0169 0.0071 0.0102 0.0102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14870.37085079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.69184172
PAW double counting = 4164248.94302388 -4163841.89171559
entropy T*S EENTRO = -0.00415762
eigenvalues EBANDS = -861.50379591
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 928.95349692 eV
energy without entropy = 928.95765454 energy(sigma->0) = 928.95488279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) :-0.8609172E+01 (-0.4766436E+01)
number of electron 168.0000072 magnetization
augmentation part 0.1462386 magnetization
Broyden mixing:
rms(total) = 0.71325E+01 rms(broyden)= 0.71322E+01
rms(prec ) = 0.76253E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5763
2.2896 2.0905 1.6682 1.6682 1.2875 1.1797 1.0254 1.0254 0.4292 0.6363
0.6363 0.8845 0.8845 0.8122 0.8122 0.2945 0.2945 0.3396 0.3396 0.5170
0.5170 0.4499 0.4499 0.3825 0.3825 0.3869 0.3869 0.2193 0.2193 0.2933
0.1700 0.1700 0.1895 0.1242 0.0402 0.0521 0.0270 0.0270 0.0180 0.0042
0.0054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14904.51035427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.25916819
PAW double counting = 4174617.96550240 -4174210.95108544
entropy T*S EENTRO = 0.01295282
eigenvalues EBANDS = -836.52100968
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.34432524 eV
energy without entropy = 920.33137242 energy(sigma->0) = 920.34000763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1197
total energy-change (2. order) :-0.1990971E+01 (-0.4017226E+00)
number of electron 168.0000066 magnetization
augmentation part 0.1653818 magnetization
Broyden mixing:
rms(total) = 0.75068E+01 rms(broyden)= 0.75068E+01
rms(prec ) = 0.80085E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5657
2.2923 2.0851 1.6569 1.6569 1.3284 1.1621 1.0229 1.0229 0.9037 0.9037
0.6358 0.6358 0.7677 0.7677 0.3072 0.3072 0.3691 0.3691 0.5218 0.5218
0.4019 0.4019 0.4476 0.4476 0.2401 0.2401 0.4114 0.4114 0.3193 0.3193
0.1935 0.1935 0.0997 0.0997 0.1092 0.0357 0.0407 0.0407 0.0418 0.0182
0.0044 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14910.11627913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.46615079
PAW double counting = 4183560.28360083 -4183153.29556420
entropy T*S EENTRO = 0.02009760
eigenvalues EBANDS = -833.09380306
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 918.35335405 eV
energy without entropy = 918.33325645 energy(sigma->0) = 918.34665485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1170
total energy-change (2. order) : 0.2633457E+01 (-0.9979097E-01)
number of electron 168.0000051 magnetization
augmentation part 0.1624672 magnetization
Broyden mixing:
rms(total) = 0.72777E+01 rms(broyden)= 0.72777E+01
rms(prec ) = 0.77341E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5823
2.3020 2.0800 1.5563 1.5563 1.4101 1.0780 1.0780 1.0644 1.0178 1.0178
0.6452 0.6452 0.7033 0.7033 0.7264 0.7264 0.3037 0.5642 0.5642 0.3065
0.3065 0.4863 0.4863 0.2535 0.2535 0.4114 0.4114 0.3417 0.3417 0.3518
0.3518 0.2107 0.2107 0.1032 0.1032 0.1385 0.0703 0.0531 0.0531 0.0210
0.0150 0.0091 0.0050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14900.10036931
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.27769110
PAW double counting = 4169541.69712712 -4169134.70031914
entropy T*S EENTRO = -0.01077616
eigenvalues EBANDS = -840.26569426
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 920.98681058 eV
energy without entropy = 920.99758674 energy(sigma->0) = 920.99040263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) : 0.4045837E+01 (-0.2087572E+00)
number of electron 168.0000043 magnetization
augmentation part 0.1872542 magnetization
Broyden mixing:
rms(total) = 0.69004E+01 rms(broyden)= 0.69004E+01
rms(prec ) = 0.72878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5980
2.3054 2.0399 1.5433 1.5433 0.6760 1.3963 0.7148 0.7148 1.1228 1.1228
1.0820 1.0820 1.0742 0.7697 0.7697 0.8243 0.8243 0.2680 0.2680 0.5562
0.5562 0.4894 0.4894 0.2247 0.2247 0.3956 0.3956 0.2915 0.2915 0.3924
0.3924 0.3544 0.3544 0.1743 0.1743 0.0537 0.1008 0.1008 0.0438 0.0438
0.0507 0.0049 0.0084 0.0084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14877.66045111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 82.82654241
PAW double counting = 4146035.06578694 -4145627.95728086
entropy T*S EENTRO = -0.00509757
eigenvalues EBANDS = -858.32600337
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 925.03264767 eV
energy without entropy = 925.03774524 energy(sigma->0) = 925.03434686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 972
total energy-change (2. order) :-0.1529267E+01 (-0.5953484E-01)
number of electron 168.0000057 magnetization
augmentation part 0.1756540 magnetization
Broyden mixing:
rms(total) = 0.70695E+01 rms(broyden)= 0.70695E+01
rms(prec ) = 0.74841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5713
1.9507 1.7764 1.7764 1.5238 1.5238 0.7854 0.7854 1.1966 1.0159 0.9490
0.9490 0.8114 0.8114 0.6020 0.6020 0.6986 0.5046 0.5046 0.5381 0.4138
0.4138 0.2761 0.2761 0.1715 0.1715 0.3254 0.2303 0.2303 0.1672 0.1672
0.1763 0.1763 0.1174 0.1174 0.0491 0.0285 0.0160 0.0092 0.0092 0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14886.31237060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 83.05732520
PAW double counting = 4154053.72541579 -4153646.64975862
entropy T*S EENTRO = -0.00390012
eigenvalues EBANDS = -851.40248213
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 923.50338074 eV
energy without entropy = 923.50728086 energy(sigma->0) = 923.50468078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 1089
total energy-change (2. order) : 0.5788311E+01 (-0.5113668E+00)
number of electron 168.0000033 magnetization
augmentation part 0.1713540 magnetization
Broyden mixing:
rms(total) = 0.66291E+01 rms(broyden)= 0.66291E+01
rms(prec ) = 0.69884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5677
1.8418 1.8418 1.8299 1.5852 1.5852 1.1919 1.0541 1.0541 0.8072 0.8072
0.8914 0.5927 0.5927 0.7521 0.7521 0.6033 0.6033 0.5051 0.5051 0.4429
0.4429 0.1900 0.1900 0.2347 0.2347 0.3157 0.3157 0.2303 0.2303 0.2107
0.2107 0.1746 0.1746 0.0732 0.0732 0.0684 0.0310 0.0161 0.0074 0.0074
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14846.71284778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.99549553
PAW double counting = 4126037.44984808 -4125630.04819849
entropy T*S EENTRO = 0.01147330
eigenvalues EBANDS = -884.49323007
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.29169180 eV
energy without entropy = 929.28021850 energy(sigma->0) = 929.28786737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 1035
total energy-change (2. order) :-0.9707700E-01 (-0.3373668E-01)
number of electron 168.0000050 magnetization
augmentation part 0.1669098 magnetization
Broyden mixing:
rms(total) = 0.67239E+01 rms(broyden)= 0.67239E+01
rms(prec ) = 0.70785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5622
1.9091 1.8039 1.8039 1.6201 1.6201 1.0919 1.0919 1.1382 0.6051 0.6051
0.7799 0.7799 0.8106 0.8106 0.8037 0.6738 0.6738 0.5000 0.5000 0.4579
0.4579 0.1912 0.1912 0.3892 0.2120 0.2120 0.3214 0.2233 0.2233 0.2071
0.2071 0.1613 0.1613 0.1239 0.0708 0.0708 0.0463 0.0256 0.0170 0.0079
0.0079 0.0048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14846.92679549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.99168530
PAW double counting = 4126356.85355700 -4125949.44999654
entropy T*S EENTRO = 0.01081239
eigenvalues EBANDS = -884.37379909
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.19461480 eV
energy without entropy = 929.18380241 energy(sigma->0) = 929.19101067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 1242
total energy-change (2. order) : 0.6303176E-01 (-0.6618546E-02)
number of electron 168.0000048 magnetization
augmentation part 0.1787120 magnetization
Broyden mixing:
rms(total) = 0.68107E+01 rms(broyden)= 0.68107E+01
rms(prec ) = 0.71589E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5716
1.9279 1.8387 1.6730 1.5933 1.5933 1.2292 1.2292 1.1640 0.7519 0.7519
0.8155 0.8155 0.8107 0.7382 0.7382 0.7000 0.7000 0.5071 0.5071 0.4733
0.4733 0.2028 0.2028 0.2396 0.2396 0.3320 0.3320 0.2752 0.2752 0.1828
0.1828 0.1969 0.1969 0.2004 0.1483 0.1483 0.0637 0.0637 0.0396 0.0062
0.0062 0.0065 0.0065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14846.07198128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.92579256
PAW double counting = 4125755.96003559 -4125348.53312877
entropy T*S EENTRO = 0.00854906
eigenvalues EBANDS = -885.12077183
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 929.25764656 eV
energy without entropy = 929.24909750 energy(sigma->0) = 929.25479688
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 1134
total energy-change (2. order) : 0.1754441E+01 (-0.3272256E+00)
number of electron 168.0000030 magnetization
augmentation part 0.0769308 magnetization
Broyden mixing:
rms(total) = 0.68575E+01 rms(broyden)= 0.68571E+01
rms(prec ) = 0.71099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
1.9469 1.1006 1.1006 1.7371 1.7371 1.5927 1.5927 1.1951 1.1951 1.1524
0.8914 0.8914 0.7965 0.7965 0.8334 0.7338 0.7338 0.5290 0.5290 0.5521
0.5521 0.4965 0.4965 0.4207 0.2220 0.2220 0.3331 0.1874 0.1874 0.2370
0.2370 0.1956 0.1956 0.0873 0.0873 0.1814 0.1505 0.1505 0.0640 0.0337
0.0098 0.0098 0.0043 0.0044
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14845.79695214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.78790557
PAW double counting = 4116863.98731420 -4116456.39137052
entropy T*S EENTRO = -0.06487888
eigenvalues EBANDS = -883.59908150
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 931.01208796 eV
energy without entropy = 931.07696684 energy(sigma->0) = 931.03371426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 1044
total energy-change (2. order) : 0.1043560E+02 (-0.1221549E+01)
number of electron 168.0000056 magnetization
augmentation part -0.5022155 magnetization
Broyden mixing:
rms(total) = 0.74504E+01 rms(broyden)= 0.74492E+01
rms(prec ) = 0.75707E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6052
2.0201 2.0201 1.6936 1.6936 1.5379 1.5379 0.9638 0.9638 1.0083 1.0083
0.9031 0.8433 0.8433 0.7153 0.7153 0.6690 0.3630 0.3630 0.5441 0.5441
0.4738 0.4738 0.2120 0.3705 0.2911 0.2911 0.1681 0.1681 0.1981 0.1981
0.0910 0.0910 0.0604 0.0604 0.0475 0.0254 0.0254 0.0010 0.0015 0.0086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14804.77712495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.82907437
PAW double counting = 4004704.42048732 -4004296.58819483
entropy T*S EENTRO = 0.03828586
eigenvalues EBANDS = -914.56399464
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.44768437 eV
energy without entropy = 941.40939851 energy(sigma->0) = 941.43492241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 1116
total energy-change (2. order) : 0.2626871E+00 (-0.6931713E+00)
number of electron 168.0000055 magnetization
augmentation part -0.3611713 magnetization
Broyden mixing:
rms(total) = 0.81804E+01 rms(broyden)= 0.81802E+01
rms(prec ) = 0.83335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
2.0302 2.0302 1.8226 1.8226 1.6053 1.2504 1.2504 0.9540 0.9540 1.0640
1.0640 0.9165 0.9165 0.6771 0.6771 0.3862 0.3862 0.6599 0.2018 0.5571
0.5020 0.5020 0.4090 0.4090 0.4787 0.2829 0.2829 0.1761 0.1761 0.2019
0.2019 0.0785 0.0785 0.0373 0.0819 0.0819 0.0046 0.0046 0.0052 0.0270
0.0175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14769.50630119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.82660890
PAW double counting = 3932317.00576511 -3931909.31349260
entropy T*S EENTRO = 0.03927734
eigenvalues EBANDS = -949.43063729
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 941.71037150 eV
energy without entropy = 941.67109415 energy(sigma->0) = 941.69727905
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) : 0.2196180E+01 (-0.1432172E+00)
number of electron 168.0000053 magnetization
augmentation part -0.4466274 magnetization
Broyden mixing:
rms(total) = 0.73801E+01 rms(broyden)= 0.73800E+01
rms(prec ) = 0.75301E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6241
1.9578 1.9578 2.0313 2.0313 1.5846 0.9859 0.9859 1.1386 1.1386 1.1178
1.0636 1.0636 0.9005 0.6575 0.6575 0.4090 0.4090 0.6412 0.6412 0.5858
0.5588 0.4702 0.4702 0.3832 0.3832 0.1709 0.3223 0.3223 0.2098 0.1681
0.1681 0.1008 0.1008 0.1316 0.1316 0.0483 0.0431 0.0431 0.0126 0.0058
0.0043 0.0043
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14773.99402706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.83872215
PAW double counting = 3935182.08052880 -3934774.37351094
entropy T*S EENTRO = 0.02237813
eigenvalues EBANDS = -942.75669062
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.90655169 eV
energy without entropy = 943.88417356 energy(sigma->0) = 943.89909231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 1098
total energy-change (2. order) : 0.2699772E+00 (-0.2725749E-01)
number of electron 168.0000050 magnetization
augmentation part -0.4563332 magnetization
Broyden mixing:
rms(total) = 0.70411E+01 rms(broyden)= 0.70411E+01
rms(prec ) = 0.72018E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6343
2.1008 2.1008 1.8928 1.8928 1.4543 1.4543 1.1352 1.1352 0.8766 0.8766
1.0230 1.0230 0.9068 0.4472 0.4472 0.7526 0.7526 0.6439 0.6439 0.6757
0.5786 0.4635 0.4635 0.5218 0.4445 0.4445 0.1768 0.2105 0.2105 0.2610
0.2610 0.1930 0.1930 0.2130 0.1057 0.0901 0.0901 0.0482 0.0255 0.0255
0.0066 0.0066 0.0040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14770.39867298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.72908831
PAW double counting = 3920463.23315309 -3920055.54538823
entropy T*S EENTRO = 0.01457604
eigenvalues EBANDS = -945.94537862
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 944.17652885 eV
energy without entropy = 944.16195281 energy(sigma->0) = 944.17167017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 1107
total energy-change (2. order) : 0.2628196E+01 (-0.4731538E+00)
number of electron 168.0000009 magnetization
augmentation part -0.6906489 magnetization
Broyden mixing:
rms(total) = 0.60564E+01 rms(broyden)= 0.60562E+01
rms(prec ) = 0.61799E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6455
2.3791 2.0692 1.8204 1.8204 1.7336 1.3534 1.0624 1.0624 1.1264 1.1264
0.7815 0.7815 0.9491 0.9052 0.9052 0.6979 0.6979 0.4090 0.4090 0.5545
0.5545 0.6503 0.5536 0.5536 0.1758 0.4103 0.4103 0.4518 0.2284 0.2284
0.2491 0.2491 0.2203 0.2203 0.2076 0.1011 0.0882 0.0882 0.0474 0.0253
0.0253 0.0064 0.0064 0.0039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14741.45433010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.70155244
PAW double counting = 3759832.44181880 -3759424.71999061
entropy T*S EENTRO = 0.03177956
eigenvalues EBANDS = -972.28525693
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 946.80472438 eV
energy without entropy = 946.77294483 energy(sigma->0) = 946.79413120
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) : 0.8744010E+00 (-0.6548835E+00)
number of electron 168.0000033 magnetization
augmentation part -1.1195749 magnetization
Broyden mixing:
rms(total) = 0.81400E+01 rms(broyden)= 0.81383E+01
rms(prec ) = 0.83531E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6075
2.1180 2.1180 1.9242 1.5145 1.3397 1.3397 1.2013 1.2013 0.9238 0.9238
0.6824 0.6824 0.6923 0.6923 0.7607 0.5246 0.5246 0.6429 0.6429 0.4392
0.4392 0.4666 0.2581 0.2581 0.1557 0.1557 0.3638 0.1691 0.1691 0.2347
0.2347 0.1641 0.1492 0.0138 0.0138 0.0016 0.0026 0.0212 0.0851 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14707.21908194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 81.48041768
PAW double counting = 3628785.65302296 -3628377.84792743
entropy T*S EENTRO = -0.01220918
eigenvalues EBANDS = -1005.46424790
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 947.67912541 eV
energy without entropy = 947.69133459 energy(sigma->0) = 947.68319514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 882
total energy-change (2. order) : 0.7016972E+01 (-0.4212240E+01)
number of electron 168.0000033 magnetization
augmentation part -0.7648817 magnetization
Broyden mixing:
rms(total) = 0.76426E+01 rms(broyden)= 0.76413E+01
rms(prec ) = 0.77526E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6193
2.3863 1.9340 1.9340 1.5600 1.2960 1.2960 1.4090 1.0893 0.9698 0.7500
0.7500 0.5732 0.5732 0.7823 0.7823 0.7331 0.7331 0.6791 0.6791 0.5600
0.4807 0.4807 0.4816 0.1732 0.1732 0.3648 0.2951 0.2951 0.1666 0.1666
0.1247 0.1247 0.1815 0.1565 0.1565 0.0363 0.0363 0.0109 0.0109 0.0015
0.0046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14691.49676725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.36668417
PAW double counting = 3614398.58114635 -3613990.83375226
entropy T*S EENTRO = 0.01112719
eigenvalues EBANDS = -1013.02149159
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 954.69609785 eV
energy without entropy = 954.68497066 energy(sigma->0) = 954.69238879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 981
total energy-change (2. order) :-0.4135710E+01 (-0.2543396E+01)
number of electron 167.9999986 magnetization
augmentation part -0.6051453 magnetization
Broyden mixing:
rms(total) = 0.65517E+01 rms(broyden)= 0.65506E+01
rms(prec ) = 0.66299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6332
2.2153 2.0315 1.9140 1.9140 1.4764 1.1786 1.1786 1.1062 1.1062 0.9740
0.9740 0.8031 0.8031 0.5727 0.5727 0.7853 0.7853 0.7369 0.5826 0.5826
0.5720 0.4209 0.4209 0.4387 0.1638 0.1638 0.1756 0.1756 0.2999 0.2999
0.2630 0.2630 0.1223 0.1223 0.1621 0.1391 0.0470 0.0223 0.0107 0.0107
0.0055 0.0030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14671.78200683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 80.15650044
PAW double counting = 3586614.47251526 -3586206.69774496
entropy T*S EENTRO = -0.02033145
eigenvalues EBANDS = -1036.65769605
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.56038764 eV
energy without entropy = 950.58071908 energy(sigma->0) = 950.56716479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 1053
total energy-change (2. order) :-0.2939025E+00 (-0.2045409E+00)
number of electron 168.0000026 magnetization
augmentation part -0.6213420 magnetization
Broyden mixing:
rms(total) = 0.69983E+01 rms(broyden)= 0.69983E+01
rms(prec ) = 0.70642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6426
2.4434 1.9813 1.9813 1.6917 1.2663 1.2663 1.4014 1.4014 1.0546 1.0546
0.9879 0.9879 0.5711 0.5711 0.8036 0.8036 0.7311 0.7311 0.7703 0.7703
0.4624 0.4150 0.4150 0.4026 0.2428 0.2428 0.2873 0.2873 0.3099 0.2901
0.1380 0.1380 0.1383 0.1383 0.1523 0.1523 0.0385 0.0385 0.0497 0.0095
0.0068 0.0045 0.0023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14656.84403630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.84056485
PAW double counting = 3589147.33549122 -3588739.62380450
entropy T*S EENTRO = -0.04258682
eigenvalues EBANDS = -1051.48829452
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.26648514 eV
energy without entropy = 950.30907197 energy(sigma->0) = 950.28068075
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 1143
total energy-change (2. order) : 0.3824089E-01 (-0.9328925E-02)
number of electron 168.0000027 magnetization
augmentation part -0.6174710 magnetization
Broyden mixing:
rms(total) = 0.69040E+01 rms(broyden)= 0.69040E+01
rms(prec ) = 0.69713E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.4294 1.9841 1.9841 1.6538 1.3410 1.3410 1.4255 1.4255 1.0615 1.0615
1.0644 1.0644 0.8020 0.8020 0.7468 0.7468 0.7534 0.7534 0.5474 0.5474
0.4115 0.4115 0.4360 0.4360 0.2911 0.2911 0.3229 0.2915 0.2915 0.2669
0.1730 0.1730 0.1170 0.1170 0.1614 0.1259 0.0814 0.0814 0.0572 0.0143
0.0092 0.0065 0.0065 0.0057
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14656.27300333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.85245881
PAW double counting = 3589045.52106934 -3588637.81175683
entropy T*S EENTRO = -0.04274425
eigenvalues EBANDS = -1052.03044893
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 950.30472603 eV
energy without entropy = 950.34747028 energy(sigma->0) = 950.31897411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 1062
total energy-change (2. order) : 0.3183533E+01 (-0.2098687E+00)
number of electron 168.0000024 magnetization
augmentation part -0.8102521 magnetization
Broyden mixing:
rms(total) = 0.70451E+01 rms(broyden)= 0.70443E+01
rms(prec ) = 0.71172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.2752 2.2752 1.9216 1.6362 1.3303 1.3303 1.1027 1.1027 0.9505 0.9505
0.9203 0.9203 0.9241 0.7779 0.4955 0.4955 0.5612 0.5612 0.4824 0.4824
0.4677 0.4677 0.3684 0.3684 0.2766 0.2766 0.1296 0.1296 0.1610 0.1610
0.1813 0.1185 0.0722 0.0722 0.0442 0.0101 0.0101 0.0034 0.0130 0.0130
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14638.67743214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 79.37509185
PAW double counting = 3617078.79285240 -3616671.13227126
entropy T*S EENTRO = 0.02725357
eigenvalues EBANDS = -1065.98638701
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 953.48825864 eV
energy without entropy = 953.46100507 energy(sigma->0) = 953.47917412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 990
total energy-change (2. order) : 0.1712458E+01 (-0.2315263E+00)
number of electron 168.0000028 magnetization
augmentation part -1.0448927 magnetization
Broyden mixing:
rms(total) = 0.90623E+01 rms(broyden)= 0.90617E+01
rms(prec ) = 0.91662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6223
2.2437 2.2437 1.8246 1.8246 1.3364 1.3364 1.0752 1.0752 1.0175 1.0175
0.9392 0.9392 0.6310 0.6310 0.8605 0.8010 0.8010 0.5521 0.4410 0.4410
0.4269 0.4269 0.3390 0.3390 0.1387 0.1387 0.2218 0.2218 0.2645 0.2645
0.1661 0.1661 0.1562 0.0424 0.0424 0.0115 0.0039 0.0089 0.0089 0.0465
0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14582.77979139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.37817563
PAW double counting = 3578614.50922871 -3578206.82159949
entropy T*S EENTRO = -0.01925837
eigenvalues EBANDS = -1119.15518944
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 955.20071687 eV
energy without entropy = 955.21997524 energy(sigma->0) = 955.20713632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 1566
total energy-change (2. order) :-0.2532745E+06 (-0.2431245E+06)
number of electron 168.0001842 magnetization
augmentation part -6.7579050 magnetization
Broyden mixing:
rms(total) = 0.78340E+03 rms(broyden)= 0.78340E+03
rms(prec ) = 0.78341E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.2258 2.2258 1.7713 1.7713 1.3550 1.3550 1.0479 1.0479 1.0708 1.0708
0.9703 0.9703 0.8231 0.7805 0.7805 0.6041 0.6041 0.5433 0.3693 0.3693
0.4298 0.4298 0.4234 0.4234 0.2667 0.2667 0.2537 0.2537 0.1138 0.1138
0.1678 0.1678 0.1399 0.0504 0.0504 0.0441 0.0441 0.0215 0.0215 0.0049
0.0049 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 74.00007382
Ewald energy TEWEN = 9143.45522746
-Hartree energ DENC = -14582.93399436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 78.05698696
PAW double counting = 3619645.45726551 -3619237.77372280
entropy T*S EENTRO = -0.01803034
eigenvalues EBANDS = -254393.22515528
atomic energy EATOM = 6953.63384995
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -252319.34749908 eV
energy without entropy = -252319.32946874 energy(sigma->0) = -252319.34148897
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 11 2 18 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------