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 2023.12.29 09:39:58
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
MAGMOM = 1.656 1.706 1.667 1.666 1.799 1.141 1.806 1.71 2*1.667 1.799 1.304 1.809 1.714 1.668 1.701 1.801 1.622 1.672 1.707 1.662 1.656 1.799 0.9 1.69 1.715 1.669 1.672 1.801 1.85 1.806 1.71 1.668 1.666 1.799 1.288 1.666 1.702 1.665 1.605 1.798 0.084 1.671 1.706 1.662 1.656 1.798 0.897 1.653 1.707 1.666 1.665 1.799 1.139 0.101 2*0.001 0.059 -0.008 0.06 -0.007 0.014 2*0.001 0
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.16 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE Co 02Aug2007
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Co 02Aug2007
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
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 N 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 16.25
optimisation between [QCUT,QGAM] = [ 10.24, 20.48] = [ 29.35,117.42] Ry
Optimized for a Real-space Cutoff 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
2 7 10.239 65.824 0.41E-03 0.10E-02 0.11E-06
2 7 10.239 61.429 0.41E-03 0.10E-02 0.11E-06
0 8 10.239 56.174 0.42E-03 0.17E-03 0.96E-07
0 8 10.239 31.263 0.38E-03 0.16E-03 0.87E-07
1 8 10.239 19.828 0.20E-03 0.56E-03 0.13E-06
1 8 10.239 15.139 0.15E-03 0.46E-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 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
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
PAW_PBE Co 02Aug2007 :
energy of atom 1 EATOM= -813.3670
kinetic energy error for atom= 0.0093 (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 N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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!!)
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 0.119 0.229 0.645- 25 2.37 7 2.42 42 2.43 19 2.47 4 2.48 6 2.49 13 2.53 37 2.54
10 2.54 49 2.58 40 2.65
2 0.226 0.112 0.363- 3 2.47 21 2.47 5 2.47 23 2.47 15 2.47 17 2.47 38 2.47 14 2.47
8 2.47 50 2.47 26 2.47 20 2.47
3 0.115 0.223 0.454- 40 2.45 38 2.47 2 2.47 8 2.47 39 2.47 21 2.47 15 2.47 51 2.47
27 2.47 9 2.47 10 2.59 4 2.62
4 0.230 0.113 0.553- 22 2.37 28 2.44 16 2.46 1 2.48 13 2.49 40 2.51 10 2.53 52 2.54
21 2.60 15 2.62 3 2.62 19 2.77
5 0.115 0.223 0.272- 2 2.47 38 2.47 8 2.47 23 2.47 41 2.47 17 2.47 53 2.47 29 2.47
11 2.47
6 0.230 0.114 0.736- 64 1.59 62 1.76 58 1.81 19 2.32 24 2.33 13 2.47 42 2.48 1 2.49
12 2.51 18 2.58 54 2.61
7 0.117 0.554 0.646- 48 2.29 31 2.41 1 2.42 13 2.47 37 2.50 46 2.52 10 2.52 25 2.57
16 2.66
8 0.226 0.445 0.363- 27 2.47 29 2.47 3 2.47 5 2.47 9 2.47 11 2.47 44 2.47 38 2.47
2 2.47 26 2.47 14 2.47 32 2.47
9 0.115 0.557 0.454- 16 2.46 44 2.47 14 2.47 8 2.47 27 2.47 45 2.47 15 2.47 33 2.47
39 2.47 3 2.47 10 2.53 46 2.59
10 0.231 0.455 0.550- 34 2.33 16 2.44 28 2.47 46 2.50 7 2.52 40 2.53 4 2.53 9 2.53
27 2.53 1 2.54 3 2.59 25 2.69
11 0.115 0.557 0.272- 44 2.47 14 2.47 8 2.47 29 2.47 47 2.47 17 2.47 35 2.47 41 2.47
5 2.47
12 0.261 0.460 0.760- 61 2.11 55 2.20 36 2.21 18 2.43 6 2.51 25 2.66 48 2.77
13 0.122 0.890 0.645- 54 2.36 31 2.40 6 2.47 7 2.47 4 2.49 1 2.53 49 2.57 52 2.58
16 2.61 19 2.69
14 0.226 0.779 0.363- 33 2.47 15 2.47 35 2.47 17 2.47 9 2.47 11 2.47 50 2.47 2 2.47
44 2.47 20 2.47 32 2.47 8 2.47
15 0.115 0.890 0.454- 16 2.44 50 2.47 14 2.47 2 2.47 33 2.47 51 2.47 3 2.47 21 2.47
9 2.47 45 2.47 52 2.57 4 2.62
16 0.224 0.780 0.545- 34 2.43 10 2.44 15 2.44 22 2.44 46 2.45 52 2.46 4 2.46 9 2.46
33 2.46 31 2.47 13 2.61 7 2.66
17 0.115 0.890 0.272- 50 2.47 14 2.47 2 2.47 35 2.47 53 2.47 5 2.47 23 2.47 11 2.47
47 2.47
18 0.225 0.769 0.757- 64 1.04 55 1.32 60 1.72 58 1.75 24 2.37 12 2.43 48 2.50 54 2.55
36 2.57 6 2.58
19 0.466 0.265 0.657- 43 1.97 25 2.05 24 2.26 6 2.32 1 2.47 37 2.50 28 2.63 13 2.69
4 2.77
20 0.559 0.112 0.363- 39 2.47 41 2.47 33 2.47 35 2.47 21 2.47 23 2.47 38 2.47 32 2.47
26 2.47 44 2.47 14 2.47 2 2.47
21 0.448 0.223 0.454- 2 2.47 26 2.47 20 2.47 3 2.47 33 2.47 15 2.47 39 2.47 45 2.47
27 2.47 22 2.53 28 2.54 4 2.60
22 0.549 0.114 0.551- 4 2.37 37 2.37 28 2.42 31 2.43 16 2.44 21 2.53 46 2.54 34 2.54
40 2.55 33 2.57 39 2.61
23 0.448 0.223 0.272- 2 2.47 26 2.47 20 2.47 5 2.47 35 2.47 17 2.47 41 2.47 47 2.47
29 2.47
24 0.528 0.084 0.729- 63 1.22 59 1.71 58 1.77 55 1.93 19 2.26 6 2.33 18 2.37 31 2.41
37 2.60 36 2.61 42 2.63 48 2.71
25 0.451 0.533 0.653- 19 2.05 43 2.06 36 2.23 1 2.37 49 2.50 7 2.57 28 2.60 31 2.64
12 2.66 10 2.69 34 2.73
26 0.559 0.445 0.363- 45 2.47 47 2.47 21 2.47 23 2.47 27 2.47 29 2.47 44 2.47 20 2.47
2 2.47 50 2.47 8 2.47 32 2.47
27 0.448 0.557 0.454- 8 2.47 32 2.47 26 2.47 9 2.47 33 2.47 51 2.47 3 2.47 45 2.47
21 2.47 34 2.53 10 2.53 28 2.55
28 0.557 0.444 0.550- 22 2.42 52 2.44 4 2.44 46 2.46 34 2.46 10 2.47 21 2.54 27 2.55
43 2.55 45 2.56 25 2.60 19 2.63
29 0.448 0.557 0.272- 8 2.47 32 2.47 26 2.47 11 2.47 35 2.47 53 2.47 5 2.47 47 2.47
23 2.47
30 0.586 0.423 0.918-
31 0.439 0.880 0.638- 63 2.08 55 2.13 34 2.38 13 2.40 24 2.41 7 2.41 22 2.43 49 2.47
16 2.47 37 2.52 36 2.63 25 2.64
32 0.559 0.779 0.363- 51 2.47 53 2.47 27 2.47 29 2.47 33 2.47 35 2.47 50 2.47 38 2.47
20 2.47 14 2.47 8 2.47 26 2.47
33 0.448 0.890 0.454- 16 2.46 14 2.47 20 2.47 32 2.47 15 2.47 21 2.47 27 2.47 9 2.47
39 2.47 51 2.47 34 2.55 22 2.57
34 0.546 0.769 0.550- 10 2.33 31 2.38 16 2.43 49 2.45 28 2.46 27 2.53 22 2.54 52 2.54
33 2.55 40 2.56 51 2.61 25 2.73
35 0.448 0.890 0.272- 14 2.47 20 2.47 32 2.47 17 2.47 23 2.47 29 2.47 11 2.47 41 2.47
53 2.47
36 0.551 0.744 0.733- 55 1.36 59 1.69 12 2.21 25 2.23 54 2.45 49 2.50 42 2.52 18 2.57
24 2.61 31 2.63
37 0.775 0.224 0.636- 63 1.49 46 2.37 22 2.37 48 2.47 40 2.50 19 2.50 7 2.50 43 2.51
31 2.52 1 2.54 49 2.54 24 2.60 42 2.61
38 0.893 0.112 0.363- 3 2.47 39 2.47 5 2.47 41 2.47 51 2.47 53 2.47 2 2.47 20 2.47
44 2.47 50 2.47 8 2.47 32 2.47
39 0.782 0.223 0.454- 40 2.44 38 2.47 20 2.47 44 2.47 3 2.47 51 2.47 33 2.47 9 2.47
21 2.47 45 2.47 22 2.61 46 2.62
40 0.892 0.113 0.544- 39 2.44 51 2.45 3 2.45 37 2.50 4 2.51 46 2.53 10 2.53 52 2.53
22 2.55 34 2.56 49 2.59 1 2.65
41 0.782 0.223 0.272- 20 2.47 38 2.47 44 2.47 5 2.47 53 2.47 35 2.47 11 2.47 23 2.47
47 2.47
42 0.885 0.089 0.730- 61 1.64 62 1.75 59 1.80 63 1.95 49 2.40 1 2.43 6 2.48 54 2.48
36 2.52 37 2.61 48 2.63 24 2.63
43 0.729 0.533 0.654- 19 1.97 25 2.06 54 2.18 48 2.29 49 2.45 37 2.51 28 2.55 46 2.76
52 2.77
44 0.893 0.445 0.363- 9 2.47 11 2.47 39 2.47 41 2.47 45 2.47 47 2.47 8 2.47 26 2.47
20 2.47 38 2.47 14 2.47 50 2.47
45 0.782 0.557 0.454- 26 2.47 50 2.47 44 2.47 9 2.47 15 2.47 51 2.47 27 2.47 21 2.47
39 2.47 52 2.52 28 2.56 46 2.56
46 0.893 0.453 0.552- 37 2.37 52 2.37 16 2.45 28 2.46 10 2.50 7 2.52 40 2.53 22 2.54
45 2.56 9 2.59 39 2.62 43 2.76
47 0.782 0.557 0.272- 26 2.47 50 2.47 44 2.47 11 2.47 17 2.47 53 2.47 29 2.47 23 2.47
41 2.47
48 0.895 0.448 0.727- 61 1.56 60 1.84 57 1.90 7 2.29 43 2.29 54 2.32 37 2.47 18 2.50
42 2.63 24 2.71 12 2.77
49 0.772 0.880 0.640- 42 2.40 43 2.45 34 2.45 54 2.46 52 2.47 31 2.47 36 2.50 25 2.50
37 2.54 13 2.57 1 2.58 40 2.59
50 0.893 0.779 0.363- 15 2.47 51 2.47 17 2.47 53 2.47 45 2.47 47 2.47 14 2.47 32 2.47
2 2.47 38 2.47 26 2.47 44 2.47
51 0.782 0.890 0.454- 40 2.45 32 2.47 50 2.47 38 2.47 15 2.47 39 2.47 3 2.47 45 2.47
27 2.47 33 2.47 52 2.57 34 2.61
52 0.889 0.770 0.550- 46 2.37 28 2.44 16 2.46 49 2.47 45 2.52 40 2.53 4 2.54 34 2.54
15 2.57 51 2.57 13 2.58 43 2.77
53 0.782 0.890 0.272- 32 2.47 50 2.47 38 2.47 17 2.47 41 2.47 5 2.47 47 2.47 29 2.47
35 2.47
54 0.887 0.756 0.727- 60 1.80 62 1.90 43 2.18 48 2.32 13 2.36 36 2.45 49 2.46 42 2.48
18 2.55 6 2.61
55 0.392 0.785 0.730- 18 1.32 36 1.36 24 1.93 31 2.13 12 2.20
56 0.678 0.659 0.046-
57 0.708 0.388 0.792- 48 1.90
58 0.348 0.018 0.789- 18 1.75 24 1.77 6 1.81
59 0.641 0.972 0.770- 36 1.69 24 1.71 42 1.80
60 0.976 0.649 0.786- 18 1.72 54 1.80 48 1.84
61 0.934 0.300 0.768- 48 1.56 42 1.64 12 2.11
62 0.001 0.991 0.779- 42 1.75 6 1.76 54 1.90
63 0.662 0.114 0.692- 24 1.22 37 1.49 42 1.95 31 2.08
64 0.189 0.887 0.751- 18 1.04 6 1.59
65 0.312 0.375 0.917-
LATTYP: Found a hexagonal cell.
ALAT = 7.4168100000
C/A-ratio = 2.9755541803
Lattice vectors:
A1 = ( 7.4168100000, 0.0000000000, 0.0000000000)
A2 = ( -3.7084050000, 6.4231458800, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 22.0691200000)
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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 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
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 24 trial point group operations.
The overall 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 : 1051.3564
direct lattice vectors reciprocal lattice vectors
7.416810000 0.000000000 0.000000000 0.134828855 0.077843476 0.000000000
-3.708405000 6.423145880 0.000000000 0.000000000 0.155686951 0.000000000
0.000000000 0.000000000 22.069120000 0.000000000 0.000000000 0.045312183
length of vectors
7.416810000 7.416810004 22.069120000 0.155686951 0.155686951 0.045312183
position of ions in fractional coordinates (direct lattice)
0.118848800 0.229224780 0.644504390
0.226119500 0.112066890 0.363033770
0.115008390 0.223178000 0.454180130
0.229552420 0.113181990 0.553277060
0.115008390 0.223178000 0.271887410
0.229866100 0.114019460 0.736021000
0.117145950 0.554421070 0.645825970
0.226119500 0.445400220 0.363033770
0.115008390 0.556511340 0.454180130
0.231006280 0.455299350 0.549953370
0.115008390 0.556511340 0.271887410
0.260963650 0.460065830 0.759824430
0.121964850 0.889709000 0.645344560
0.226119500 0.778733560 0.363033770
0.115008390 0.889844670 0.454180130
0.224404940 0.780209380 0.544696400
0.115008390 0.889844670 0.271887410
0.225078000 0.768822830 0.756702200
0.466384630 0.265253570 0.657396500
0.559452840 0.112066890 0.363033770
0.448341720 0.223178000 0.454180130
0.548726080 0.113584360 0.550905220
0.448341720 0.223178000 0.271887410
0.527760990 0.084048690 0.729101680
0.451381120 0.533023080 0.652857070
0.559452840 0.445400220 0.363033770
0.448341720 0.556511340 0.454180130
0.557455840 0.443677230 0.549934920
0.448341720 0.556511340 0.271887410
0.586343870 0.422867820 0.918247100
0.439273570 0.880255110 0.637658390
0.559452840 0.778733560 0.363033770
0.448341720 0.889844670 0.454180130
0.545696430 0.769381730 0.550499030
0.448341720 0.889844670 0.271887410
0.550649350 0.744136290 0.732774460
0.775196630 0.223915240 0.635962930
0.892786170 0.112066890 0.363033770
0.781675060 0.223178000 0.454180130
0.891797700 0.112951240 0.544275170
0.781675060 0.223178000 0.271887410
0.884592730 0.089110700 0.730447080
0.728947770 0.532997280 0.654238140
0.892786170 0.445400220 0.363033770
0.781675060 0.556511340 0.454180130
0.893234880 0.453357110 0.552149740
0.781675060 0.556511340 0.271887410
0.895140040 0.448084040 0.726793240
0.771645400 0.880201940 0.640183500
0.892786170 0.778733560 0.363033770
0.781675060 0.889844670 0.454180130
0.888995370 0.770397590 0.550116170
0.781675060 0.889844670 0.271887410
0.886609380 0.755962500 0.727277200
0.391665750 0.784681120 0.730149230
0.678059490 0.658707920 0.045749470
0.707922320 0.387995940 0.792312670
0.347906550 0.017989900 0.789313960
0.641075220 0.972147490 0.770432880
0.975996610 0.649237180 0.785623630
0.933740550 0.299754600 0.767922620
0.000837950 0.991101180 0.779414980
0.661605070 0.114300910 0.691999050
0.188632600 0.886974300 0.751396610
0.312022920 0.375224120 0.916597860
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
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.067414427 0.038921738 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.077843476 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.045312183 0.000000000 0.000000000 1.000000000
Length of vectors
0.077843476 0.077843476 0.045312183
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 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.067414 0.038922 0.000000 1.000000
0.000000 0.077843 0.000000 1.000000
0.067414 0.116765 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 369
number of dos NEDOS = 301 number of ions NIONS = 65
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 139968
max r-space proj IRMAX = 2547 max aug-charges IRDMAX= 5449
dimension x,y,z NGX = 36 NGY = 36 NGZ = 108
dimension x,y,z NGXF= 72 NGYF= 72 NGZF= 216
support grid NGXF= 72 NGYF= 72 NGZF= 216
ions per type = 54 8 1 2
NGX,Y,Z is equivalent to a cutoff of 8.07, 8.07, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.14, 16.14, 16.27 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 = 2 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. 12.09 12.09 35.99*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 60; 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
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= -0.126E-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 = 58.93 16.00 14.00 1.00
Ionic Valenz
ZVAL = 9.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.16 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 541.0000 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 = 0.68E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 16.17 109.15
Fermi-wavevector in a.u.,A,eV,Ry = 1.311869 2.479074 23.415644 1.721001
Thomas-Fermi vector in A = 2.442301
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
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 98
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 : 1051.36
direct lattice vectors reciprocal lattice vectors
7.416810000 0.000000000 0.000000000 0.134828855 0.077843476 0.000000000
-3.708405000 6.423145880 0.000000000 0.000000000 0.155686951 0.000000000
0.000000000 0.000000000 22.069120000 0.000000000 0.000000000 0.045312183
length of vectors
7.416810000 7.416810004 22.069120000 0.155686951 0.155686951 0.045312183
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06741443 0.03892174 0.00000000 0.250
0.00000000 0.07784348 0.00000000 0.250
0.06741443 0.11676521 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 -0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.11884880 0.22922478 0.64450439
0.22611950 0.11206689 0.36303377
0.11500839 0.22317800 0.45418013
0.22955242 0.11318199 0.55327706
0.11500839 0.22317800 0.27188741
0.22986610 0.11401946 0.73602100
0.11714595 0.55442107 0.64582597
0.22611950 0.44540022 0.36303377
0.11500839 0.55651134 0.45418013
0.23100628 0.45529935 0.54995337
0.11500839 0.55651134 0.27188741
0.26096365 0.46006583 0.75982443
0.12196485 0.88970900 0.64534456
0.22611950 0.77873356 0.36303377
0.11500839 0.88984467 0.45418013
0.22440494 0.78020938 0.54469640
0.11500839 0.88984467 0.27188741
0.22507800 0.76882283 0.75670220
0.46638463 0.26525357 0.65739650
0.55945284 0.11206689 0.36303377
0.44834172 0.22317800 0.45418013
0.54872608 0.11358436 0.55090522
0.44834172 0.22317800 0.27188741
0.52776099 0.08404869 0.72910168
0.45138112 0.53302308 0.65285707
0.55945284 0.44540022 0.36303377
0.44834172 0.55651134 0.45418013
0.55745584 0.44367723 0.54993492
0.44834172 0.55651134 0.27188741
0.58634387 0.42286782 0.91824710
0.43927357 0.88025511 0.63765839
0.55945284 0.77873356 0.36303377
0.44834172 0.88984467 0.45418013
0.54569643 0.76938173 0.55049903
0.44834172 0.88984467 0.27188741
0.55064935 0.74413629 0.73277446
0.77519663 0.22391524 0.63596293
0.89278617 0.11206689 0.36303377
0.78167506 0.22317800 0.45418013
0.89179770 0.11295124 0.54427517
0.78167506 0.22317800 0.27188741
0.88459273 0.08911070 0.73044708
0.72894777 0.53299728 0.65423814
0.89278617 0.44540022 0.36303377
0.78167506 0.55651134 0.45418013
0.89323488 0.45335711 0.55214974
0.78167506 0.55651134 0.27188741
0.89514004 0.44808404 0.72679324
0.77164540 0.88020194 0.64018350
0.89278617 0.77873356 0.36303377
0.78167506 0.88984467 0.45418013
0.88899537 0.77039759 0.55011617
0.78167506 0.88984467 0.27188741
0.88660938 0.75596250 0.72727720
0.39166575 0.78468112 0.73014923
0.67805949 0.65870792 0.04574947
0.70792232 0.38799594 0.79231267
0.34790655 0.01798990 0.78931396
0.64107522 0.97214749 0.77043288
0.97599661 0.64923718 0.78562363
0.93374055 0.29975460 0.76792262
0.00083795 0.99110118 0.77941498
0.66160507 0.11430091 0.69199905
0.18863260 0.88697430 0.75139661
0.31202292 0.37522412 0.91659786
position of ions in cartesian coordinates (Angst):
0.03142065 1.47234420 14.22364472
1.26149595 0.71982198 8.01183583
0.02536097 1.43350485 10.02335579
1.28282203 0.72698443 12.21033783
0.02536097 1.43350485 6.00031588
1.28204285 0.73236362 16.24333577
-1.18716861 3.56112741 14.25281083
0.02536097 2.86087059 8.01183583
-1.21077406 3.57455352 10.02335579
0.02489530 2.92445414 12.13698692
-1.21077406 3.57455352 6.00031588
0.22940738 2.95506994 16.76865652
-2.39481119 5.71473070 14.24218654
-1.21077406 5.00191926 8.01183583
-2.44690905 5.71560213 10.02335579
-1.22896356 5.01139866 12.02097022
-2.44690905 5.71560213 6.00031588
-1.18174567 4.93826119 16.69975166
2.47541852 1.70376238 14.50816225
3.73376600 0.71982198 8.01183583
2.49763094 1.43350485 10.02335579
3.64858027 0.72956891 12.15799341
2.49763094 1.43350485 6.00031588
3.60261641 0.53985700 16.09063247
1.37114255 3.42368500 14.40798102
2.49763102 2.86087059 8.01183583
1.26149592 3.57455352 10.02335579
2.48920919 2.84980357 12.13657974
1.26149592 3.57455352 6.00031588
2.78063594 2.71614170 20.26490544
-0.00633384 5.65400698 14.07255953
1.26149599 5.00191926 8.01183583
0.02536093 5.71560213 10.02335579
1.19414768 4.94185109 12.14902915
0.02536093 5.71560213 6.00031588
1.32450287 4.77969595 16.17168749
4.91911772 1.43824025 14.03514222
6.20603598 0.71982198 8.01183583
4.96990099 1.43350485 10.02335579
6.19542516 0.72550229 12.01167404
4.96990099 1.43350485 6.00031588
6.23039764 0.57237103 16.12032426
3.42989733 3.42351928 14.43846002
4.96990099 2.86087059 8.01183583
3.73376597 3.57455352 10.02335579
4.94372162 2.91197885 12.18545887
3.73376597 3.57455352 6.00031588
4.97740651 2.87810916 16.03968723
2.45900204 5.65366546 14.12828648
3.73376597 5.00191926 8.01183583
2.49763098 5.71560213 10.02335579
3.73656348 4.94837611 12.14057977
2.49763098 5.71560213 6.00031588
3.77239820 4.85565742 16.05036780
-0.00500494 5.04012130 16.11375097
2.58628266 4.23097706 1.00965054
3.81167926 2.49215452 17.48564339
2.51364294 0.11555175 17.41946450
1.14961649 6.24424515 17.00277568
4.83114701 4.17014512 17.33802217
5.81376479 1.92536752 16.94737645
-3.66918966 6.36598746 17.20100272
4.48312503 0.73417142 15.27181007
-1.89020777 5.69716532 16.58266195
0.92273171 2.41011926 20.22850816
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18983
k-point 2 : 0.5000-0.0000 0.0000 plane waves: 19132
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19132
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 19132
maximum and minimum number of plane-waves per node : 19132 18983
maximum number of plane-waves: 19132
maximum index in each direction:
IXMAX= 12 IYMAX= 12 IZMAX= 35
IXMIN= -12 IYMIN= -12 IZMIN= -35
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 50 to avoid them
WARNING: aliasing errors must be expected set NGZ to 144 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 425456. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 15029. kBytes
fftplans : 13188. kBytes
grid : 47347. kBytes
one-center: 2021. kBytes
wavefun : 317871. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 25 NGZ = 71
(NGX = 72 NGY = 72 NGZ =216)
gives a total of 44375 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 541.0000000 magnetization 87.3950000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2419
Maximum index for augmentation-charges 1716 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 5913
total energy-change (2. order) : 0.4760465E+04 (-0.1985385E+05)
number of electron 541.0000000 magnetization 87.3950000
augmentation part 541.0000000 magnetization 87.3950000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154972.11165768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.35087493
PAW double counting = 41899.85718576 -44777.76369754
entropy T*S EENTRO = -0.01735667
eigenvalues EBANDS = 5945.17777469
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4760.46474155 eV
energy without entropy = 4760.48209822 energy(sigma->0) = 4760.47052711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) :-0.4387877E+04 (-0.4122881E+04)
number of electron 541.0000000 magnetization 87.3950000
augmentation part 541.0000000 magnetization 87.3950000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154972.11165768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.35087493
PAW double counting = 41899.85718576 -44777.76369754
entropy T*S EENTRO = -0.01366074
eigenvalues EBANDS = 1557.29661640
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 372.58727920 eV
energy without entropy = 372.60093994 energy(sigma->0) = 372.59183278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 6696
total energy-change (2. order) :-0.7250089E+03 (-0.6013191E+03)
number of electron 541.0000000 magnetization 87.3950000
augmentation part 541.0000000 magnetization 87.3950000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154972.11165768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.35087493
PAW double counting = 41899.85718576 -44777.76369754
entropy T*S EENTRO = 0.11228632
eigenvalues EBANDS = 832.16179157
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -352.42159858 eV
energy without entropy = -352.53388490 energy(sigma->0) = -352.45902735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7632
total energy-change (2. order) :-0.1148412E+03 (-0.1063069E+03)
number of electron 541.0000000 magnetization 87.3950000
augmentation part 541.0000000 magnetization 87.3950000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154972.11165768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.35087493
PAW double counting = 41899.85718576 -44777.76369754
entropy T*S EENTRO = 0.20939315
eigenvalues EBANDS = 717.22346694
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -467.26281638 eV
energy without entropy = -467.47220952 energy(sigma->0) = -467.33261409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 6417
total energy-change (2. order) :-0.4296452E+01 (-0.4256403E+01)
number of electron 540.9999690 magnetization 85.9182136
augmentation part 253.0895079 magnetization 69.5397112
Broyden mixing:
rms(total) = 0.13522E+02 rms(broyden)= 0.13521E+02
rms(prec ) = 0.14194E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154972.11165768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1166.35087493
PAW double counting = 41899.85718576 -44777.76369754
entropy T*S EENTRO = 0.20843757
eigenvalues EBANDS = 712.92797101
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -471.55926789 eV
energy without entropy = -471.76770546 energy(sigma->0) = -471.62874708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 7920
total energy-change (2. order) :-0.4069428E+03 (-0.8418783E+02)
number of electron 540.9999824 magnetization 85.7495656
augmentation part 270.5943008 magnetization 74.3064561
Broyden mixing:
rms(total) = 0.71618E+02 rms(broyden)= 0.71617E+02
rms(prec ) = 0.73520E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0311
0.0311
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155020.45010970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.42697441
PAW double counting = 47585.37811348 -50181.79952900
entropy T*S EENTRO = 0.09468596
eigenvalues EBANDS = 107.87617098
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -878.50207580 eV
energy without entropy = -878.59676176 energy(sigma->0) = -878.53363778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 7992
total energy-change (2. order) : 0.1027501E+03 (-0.5202463E+02)
number of electron 540.9999697 magnetization 85.8018292
augmentation part 285.1928520 magnetization 73.7283597
Broyden mixing:
rms(total) = 0.84747E+02 rms(broyden)= 0.84746E+02
rms(prec ) = 0.85313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0321
0.0321 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154856.21093117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1130.80134479
PAW double counting = 48849.61342909 -51448.26163710
entropy T*S EENTRO = -0.20049885
eigenvalues EBANDS = 49.53468222
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -775.75199296 eV
energy without entropy = -775.55149411 energy(sigma->0) = -775.68516001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 7074
total energy-change (2. order) :-0.3441735E+02 (-0.5026600E+01)
number of electron 540.9999780 magnetization 85.8362540
augmentation part 282.5097441 magnetization 73.9009160
Broyden mixing:
rms(total) = 0.85312E+02 rms(broyden)= 0.85312E+02
rms(prec ) = 0.86362E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0741
0.0630 0.0797 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154902.17956535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.87723366
PAW double counting = 49061.28140134 -51663.29499090
entropy T*S EENTRO = 0.03549829
eigenvalues EBANDS = 63.13946189
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -810.16934300 eV
energy without entropy = -810.20484129 energy(sigma->0) = -810.18117577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 8649
total energy-change (2. order) :-0.2851680E+03 (-0.7086541E+01)
number of electron 541.0000038 magnetization 86.3524335
augmentation part 278.9567767 magnetization 79.6174579
Broyden mixing:
rms(total) = 0.87736E+02 rms(broyden)= 0.87736E+02
rms(prec ) = 0.91541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0861
0.0831 0.0831 0.0892 0.0892
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154800.81064069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.77044580
PAW double counting = 48757.02255727 -51354.54770840
entropy T*S EENTRO = -0.09517732
eigenvalues EBANDS = -327.64840986
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095.33731513 eV
energy without entropy = -1095.24213781 energy(sigma->0) = -1095.30558936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 9414
total energy-change (2. order) :-0.1018060E+03 (-0.5069653E+01)
number of electron 541.0000120 magnetization 86.1162811
augmentation part 281.5705899 magnetization 78.7360964
Broyden mixing:
rms(total) = 0.87693E+02 rms(broyden)= 0.87693E+02
rms(prec ) = 0.91938E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1103
0.1227 0.1283 0.1283 0.0998 0.0723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154749.85528874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1134.62616342
PAW double counting = 48721.47265808 -51315.37614820
entropy T*S EENTRO = -0.09190687
eigenvalues EBANDS = -486.89038510
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1197.14328933 eV
energy without entropy = -1197.05138246 energy(sigma->0) = -1197.11265371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 8361
total energy-change (2. order) :-0.3484578E+02 (-0.3085983E+01)
number of electron 541.0000255 magnetization 85.8395006
augmentation part 282.0509086 magnetization 76.8012651
Broyden mixing:
rms(total) = 0.87769E+02 rms(broyden)= 0.87769E+02
rms(prec ) = 0.92576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0982
0.1309 0.1354 0.1354 0.1008 0.0734 0.0135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154669.57928012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1133.21578997
PAW double counting = 48723.88031768 -51317.42605316
entropy T*S EENTRO = 0.00028723
eigenvalues EBANDS = -601.05175150
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1231.98907183 eV
energy without entropy = -1231.98935906 energy(sigma->0) = -1231.98916757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 6984
total energy-change (2. order) : 0.9294029E+01 (-0.1397167E+01)
number of electron 541.0000218 magnetization 82.4866476
augmentation part 283.6372866 magnetization 73.7172305
Broyden mixing:
rms(total) = 0.87561E+02 rms(broyden)= 0.87561E+02
rms(prec ) = 0.92027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1657
0.2148 0.2511 0.2511 0.1622 0.1622 0.0591 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154695.31024086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1131.78415950
PAW double counting = 48718.18468741 -51310.88404011
entropy T*S EENTRO = -0.09656636
eigenvalues EBANDS = -565.34466039
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1222.69504274 eV
energy without entropy = -1222.59847638 energy(sigma->0) = -1222.66285395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 8784
total energy-change (2. order) :-0.6577101E+02 (-0.1520316E+02)
number of electron 541.0000060 magnetization 82.0222800
augmentation part 267.5139748 magnetization 69.3548738
Broyden mixing:
rms(total) = 0.90479E+02 rms(broyden)= 0.90478E+02
rms(prec ) = 0.96033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1627
0.2348 0.2348 0.1874 0.1874 0.1704 0.1704 0.0580 0.0580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154739.47601262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1136.01775976
PAW double counting = 48145.53618627 -50772.99291226
entropy T*S EENTRO = -0.01963238
eigenvalues EBANDS = -556.50305709
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1288.46605024 eV
energy without entropy = -1288.44641786 energy(sigma->0) = -1288.45950612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 7587
total energy-change (2. order) : 0.2423969E+02 (-0.5410951E+01)
number of electron 541.0000126 magnetization 80.1488545
augmentation part 266.5108544 magnetization 66.1476089
Broyden mixing:
rms(total) = 0.90199E+02 rms(broyden)= 0.90199E+02
rms(prec ) = 0.95690E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2062
0.3639 0.3639 0.2572 0.2176 0.2176 0.1602 0.1602 0.0577 0.0577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154732.39013326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1136.63911744
PAW double counting = 48120.18676819 -50748.93127987
entropy T*S EENTRO = -0.02043529
eigenvalues EBANDS = -538.68201637
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1264.22636109 eV
energy without entropy = -1264.20592580 energy(sigma->0) = -1264.21954933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 9072
total energy-change (2. order) :-0.7647923E+02 (-0.8163061E+01)
number of electron 541.0000015 magnetization 77.7384286
augmentation part 274.5438432 magnetization 65.6955607
Broyden mixing:
rms(total) = 0.90102E+02 rms(broyden)= 0.90102E+02
rms(prec ) = 0.95376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2199
0.4484 0.4484 0.2686 0.2482 0.2482 0.1715 0.1715 0.0577 0.0577 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154559.60543461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1136.84875299
PAW double counting = 48003.70943876 -50606.76322436
entropy T*S EENTRO = -0.00093057
eigenvalues EBANDS = -813.86581327
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1340.70559298 eV
energy without entropy = -1340.70466242 energy(sigma->0) = -1340.70528280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 8964
total energy-change (2. order) : 0.1758246E+02 (-0.1008232E+02)
number of electron 541.0000015 magnetization 77.5536567
augmentation part 274.5485493 magnetization 64.5429504
Broyden mixing:
rms(total) = 0.90214E+02 rms(broyden)= 0.90214E+02
rms(prec ) = 0.95200E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2000
0.4417 0.4417 0.2678 0.2466 0.2466 0.1712 0.1712 0.0576 0.0576 0.0813
0.0165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154478.77462983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1138.46871427
PAW double counting = 48144.38445193 -50736.13510688
entropy T*S EENTRO = -0.01213210
eigenvalues EBANDS = -890.02604370
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1323.12312825 eV
energy without entropy = -1323.11099615 energy(sigma->0) = -1323.11908421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 7047
total energy-change (2. order) :-0.1158532E+01 (-0.1707370E+01)
number of electron 541.0000019 magnetization 74.9205233
augmentation part 274.2277944 magnetization 61.7339660
Broyden mixing:
rms(total) = 0.90333E+02 rms(broyden)= 0.90333E+02
rms(prec ) = 0.95339E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2143
0.4935 0.4935 0.2736 0.2501 0.2501 0.1678 0.1678 0.1354 0.1354 0.0576
0.0576 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154472.89664654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1138.82542739
PAW double counting = 48173.82076537 -50765.04044937
entropy T*S EENTRO = 0.00479612
eigenvalues EBANDS = -897.96717079
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1324.28165976 eV
energy without entropy = -1324.28645588 energy(sigma->0) = -1324.28325846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 8127
total energy-change (2. order) :-0.7769928E+02 (-0.4622802E+01)
number of electron 540.9999985 magnetization 74.5935140
augmentation part 274.3009216 magnetization 62.1357388
Broyden mixing:
rms(total) = 0.91696E+02 rms(broyden)= 0.91696E+02
rms(prec ) = 0.96974E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1979
0.4919 0.4919 0.2734 0.2506 0.2506 0.1679 0.1679 0.1328 0.1328 0.0576
0.0576 0.0896 0.0080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154396.59996505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1146.45067105
PAW double counting = 48692.06951016 -51278.31096588
entropy T*S EENTRO = 0.01308634
eigenvalues EBANDS = -1064.57488983
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1401.98093514 eV
energy without entropy = -1401.99402148 energy(sigma->0) = -1401.98529725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 7362
total energy-change (2. order) : 0.1069126E+01 (-0.1719558E+01)
number of electron 540.9999992 magnetization 73.9432059
augmentation part 273.7362698 magnetization 60.8766230
Broyden mixing:
rms(total) = 0.91735E+02 rms(broyden)= 0.91735E+02
rms(prec ) = 0.97053E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2272
0.5470 0.5470 0.2771 0.2892 0.2892 0.2335 0.2335 0.1756 0.1756 0.0576
0.0576 0.1025 0.1025 0.0929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154385.54116039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.34786808
PAW double counting = 48796.01932491 -51381.99509760
entropy T*S EENTRO = -0.00258816
eigenvalues EBANDS = -1075.71177434
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1400.91180943 eV
energy without entropy = -1400.90922127 energy(sigma->0) = -1400.91094671
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 8190
total energy-change (2. order) :-0.5107274E+02 (-0.5595020E+01)
number of electron 540.9999960 magnetization 72.1376465
augmentation part 278.3188197 magnetization 59.7841346
Broyden mixing:
rms(total) = 0.92182E+02 rms(broyden)= 0.92182E+02
rms(prec ) = 0.97422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2462
0.6554 0.6554 0.2784 0.3594 0.3594 0.2502 0.2502 0.1786 0.1786 0.1198
0.1198 0.0576 0.0576 0.0861 0.0861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154349.69715775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1147.69563493
PAW double counting = 49041.67925769 -51624.13510568
entropy T*S EENTRO = 0.01548926
eigenvalues EBANDS = -1166.51428258
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1451.98454606 eV
energy without entropy = -1452.00003531 energy(sigma->0) = -1451.98970914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 8289
total energy-change (2. order) : 0.1094152E+02 (-0.7710472E+01)
number of electron 540.9999975 magnetization 71.0893353
augmentation part 276.7076361 magnetization 57.4835802
Broyden mixing:
rms(total) = 0.93147E+02 rms(broyden)= 0.93147E+02
rms(prec ) = 0.98219E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2341
0.6659 0.6659 0.2785 0.3636 0.3636 0.2511 0.2511 0.1777 0.1777 0.1209
0.1209 0.0576 0.0576 0.0848 0.0848 0.0234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154345.65736294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.66565564
PAW double counting = 50128.48771320 -52717.65887123
entropy T*S EENTRO = -0.00510906
eigenvalues EBANDS = -1155.84666683
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1441.04302314 eV
energy without entropy = -1441.03791408 energy(sigma->0) = -1441.04132012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 8415
total energy-change (2. order) : 0.1760832E+01 (-0.2380517E+01)
number of electron 540.9999958 magnetization 71.6114316
augmentation part 276.0722066 magnetization 57.7795611
Broyden mixing:
rms(total) = 0.93626E+02 rms(broyden)= 0.93626E+02
rms(prec ) = 0.98678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2387
0.6125 0.6125 0.3550 0.3550 0.3321 0.2819 0.2530 0.2530 0.1785 0.1785
0.1315 0.1315 0.0576 0.0576 0.0884 0.0894 0.0894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154304.53346167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1154.14419672
PAW double counting = 51053.73821400 -53642.34414621
entropy T*S EENTRO = -0.03322204
eigenvalues EBANDS = -1199.22538952
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1439.28219066 eV
energy without entropy = -1439.24896862 energy(sigma->0) = -1439.27111665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 8262
total energy-change (2. order) :-0.2808450E+01 (-0.1325611E+01)
number of electron 540.9999966 magnetization 72.6481080
augmentation part 276.9569889 magnetization 58.4117516
Broyden mixing:
rms(total) = 0.94483E+02 rms(broyden)= 0.94483E+02
rms(prec ) = 0.99451E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2471
0.5940 0.6206 0.6206 0.2794 0.3627 0.3627 0.2561 0.2561 0.1799 0.1799
0.1376 0.1376 0.0576 0.0576 0.0915 0.0915 0.0846 0.0771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154327.49266349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1152.39168576
PAW double counting = 50529.74183835 -53119.92854877
entropy T*S EENTRO = -0.01510045
eigenvalues EBANDS = -1175.75946989
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1442.09064042 eV
energy without entropy = -1442.07553996 energy(sigma->0) = -1442.08560693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 7848
total energy-change (2. order) : 0.5862737E+02 (-0.2110321E+01)
number of electron 540.9999958 magnetization 73.5380634
augmentation part 276.8392175 magnetization 60.1422817
Broyden mixing:
rms(total) = 0.91985E+02 rms(broyden)= 0.91985E+02
rms(prec ) = 0.96805E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2539
0.7502 0.6490 0.6490 0.2793 0.3757 0.3757 0.2595 0.2595 0.1748 0.1748
0.1454 0.1454 0.1091 0.1091 0.0576 0.0576 0.0866 0.0866 0.0794
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154387.53752223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.81248641
PAW double counting = 49668.67138419 -52265.41755585
entropy T*S EENTRO = 0.01177079
eigenvalues EBANDS = -1048.97544886
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1383.46326749 eV
energy without entropy = -1383.47503827 energy(sigma->0) = -1383.46719108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 8289
total energy-change (2. order) : 0.4782887E+02 (-0.2943042E+01)
number of electron 541.0000020 magnetization 74.3328531
augmentation part 276.1124249 magnetization 60.6007816
Broyden mixing:
rms(total) = 0.92052E+02 rms(broyden)= 0.92052E+02
rms(prec ) = 0.96835E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2650
0.9130 0.6879 0.6879 0.2792 0.3931 0.3931 0.2626 0.2626 0.1830 0.1830
0.1744 0.1744 0.1224 0.1224 0.0576 0.0576 0.0929 0.0929 0.0887 0.0713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154467.56792172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.18794002
PAW double counting = 48970.54003894 -51575.23542240
entropy T*S EENTRO = 0.01471815
eigenvalues EBANDS = -912.54536652
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335.63439545 eV
energy without entropy = -1335.64911360 energy(sigma->0) = -1335.63930150
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 8334
total energy-change (2. order) : 0.5831829E+02 (-0.3739299E+01)
number of electron 541.0000046 magnetization 75.2026222
augmentation part 277.2300650 magnetization 61.2813192
Broyden mixing:
rms(total) = 0.90634E+02 rms(broyden)= 0.90634E+02
rms(prec ) = 0.95233E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2758
1.0680 0.7284 0.7284 0.4118 0.4118 0.2792 0.2653 0.2653 0.2218 0.2218
0.1756 0.1756 0.1364 0.1364 0.0576 0.0576 0.1009 0.1009 0.0883 0.0883
0.0722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154550.31668787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.06600548
PAW double counting = 48401.04675763 -51012.57330470
entropy T*S EENTRO = 0.02839926
eigenvalues EBANDS = -764.53888944
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1277.31610156 eV
energy without entropy = -1277.34450082 energy(sigma->0) = -1277.32556798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 8442
total energy-change (2. order) : 0.8226232E+02 (-0.2822443E+01)
number of electron 541.0000013 magnetization 75.4928689
augmentation part 275.9294549 magnetization 61.2467895
Broyden mixing:
rms(total) = 0.89745E+02 rms(broyden)= 0.89745E+02
rms(prec ) = 0.94027E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2907
1.2500 0.7830 0.7830 0.4391 0.4391 0.2792 0.2919 0.2919 0.2483 0.2483
0.1861 0.1861 0.1480 0.1480 0.1090 0.1090 0.0576 0.0576 0.0903 0.0903
0.0882 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154603.96739870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.86161051
PAW double counting = 48155.93073856 -50772.44943232
entropy T*S EENTRO = 0.01282814
eigenvalues EBANDS = -623.41374980
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1195.05378554 eV
energy without entropy = -1195.06661367 energy(sigma->0) = -1195.05806158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 7686
total energy-change (2. order) : 0.1882484E+02 (-0.1281355E+01)
number of electron 541.0000027 magnetization 75.6911519
augmentation part 274.7861835 magnetization 61.1163134
Broyden mixing:
rms(total) = 0.89387E+02 rms(broyden)= 0.89387E+02
rms(prec ) = 0.93675E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3037
1.4673 0.8422 0.8422 0.4696 0.4696 0.2792 0.3170 0.3170 0.2585 0.2585
0.1954 0.1954 0.1525 0.1525 0.1144 0.1144 0.0576 0.0576 0.0925 0.0925
0.0843 0.0835 0.0714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154628.67934485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.09086280
PAW double counting = 48181.42313641 -50798.51844606
entropy T*S EENTRO = 0.02912628
eigenvalues EBANDS = -579.54590072
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1176.22894807 eV
energy without entropy = -1176.25807435 energy(sigma->0) = -1176.23865683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 7740
total energy-change (2. order) : 0.1059930E+02 (-0.2592390E+00)
number of electron 541.0000026 magnetization 75.1126697
augmentation part 274.5128684 magnetization 60.5136492
Broyden mixing:
rms(total) = 0.89168E+02 rms(broyden)= 0.89168E+02
rms(prec ) = 0.93424E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2897
1.3922 0.8207 0.8207 0.4623 0.4623 0.2792 0.3128 0.3128 0.2577 0.2577
0.1978 0.1978 0.1064 0.1511 0.1511 0.1146 0.1146 0.0576 0.0576 0.0934
0.0934 0.0885 0.0796 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154647.31226425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1150.36467334
PAW double counting = 48235.29433060 -50851.53487886
entropy T*S EENTRO = 0.02218773
eigenvalues EBANDS = -551.43531326
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1165.62964662 eV
energy without entropy = -1165.65183435 energy(sigma->0) = -1165.63704253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 8631
total energy-change (2. order) :-0.3935635E+02 (-0.1185794E+01)
number of electron 541.0000012 magnetization 73.0646681
augmentation part 274.9865264 magnetization 58.8527521
Broyden mixing:
rms(total) = 0.90120E+02 rms(broyden)= 0.90120E+02
rms(prec ) = 0.94396E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
1.0650 1.0650 0.7726 0.7726 0.4728 0.4728 0.2792 0.3264 0.3264 0.2677
0.2677 0.2146 0.2146 0.1513 0.1513 0.1188 0.1188 0.0576 0.0576 0.0975
0.0975 0.0887 0.0887 0.0717 0.0686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154586.76643908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1149.84849610
PAW double counting = 48208.71785329 -50829.74538515
entropy T*S EENTRO = -0.00734874
eigenvalues EBANDS = -646.00478708
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1204.98599258 eV
energy without entropy = -1204.97864384 energy(sigma->0) = -1204.98354300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 8550
total energy-change (2. order) :-0.7616344E+02 (-0.2519368E+01)
number of electron 541.0000017 magnetization 71.0549750
augmentation part 275.0891756 magnetization 56.2984473
Broyden mixing:
rms(total) = 0.91238E+02 rms(broyden)= 0.91238E+02
rms(prec ) = 0.95708E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3303
1.3644 1.3644 0.8014 0.8014 0.4946 0.4946 0.2792 0.3418 0.3418 0.2734
0.2734 0.2217 0.2217 0.1612 0.1612 0.1255 0.1255 0.0576 0.0576 0.1048
0.1048 0.0917 0.0917 0.0885 0.0716 0.0716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154452.88972909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1154.72115449
PAW double counting = 49670.60241592 -52305.07375696
entropy T*S EENTRO = -0.01150113
eigenvalues EBANDS = -847.46962957
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1281.14942827 eV
energy without entropy = -1281.13792714 energy(sigma->0) = -1281.14559456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 8550
total energy-change (2. order) :-0.5971983E+02 (-0.2918890E+01)
number of electron 541.0000026 magnetization 72.3429444
augmentation part 273.3962573 magnetization 57.5321127
Broyden mixing:
rms(total) = 0.92656E+02 rms(broyden)= 0.92656E+02
rms(prec ) = 0.97257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3128
1.2806 1.2806 0.7933 0.7933 0.4900 0.4900 0.2792 0.3386 0.3386 0.2730
0.2730 0.2219 0.2219 0.1592 0.1592 0.0633 0.1249 0.1249 0.1051 0.1051
0.0576 0.0576 0.0919 0.0919 0.0884 0.0715 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154362.20003097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1161.91479179
PAW double counting = 52684.28088945 -55330.91729725
entropy T*S EENTRO = -0.00765818
eigenvalues EBANDS = -992.91157534
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1340.86926244 eV
energy without entropy = -1340.86160426 energy(sigma->0) = -1340.86670972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 8262
total energy-change (2. order) : 0.4867181E+02 (-0.1387104E+01)
number of electron 541.0000001 magnetization 72.8769341
augmentation part 273.8963922 magnetization 57.8253375
Broyden mixing:
rms(total) = 0.91505E+02 rms(broyden)= 0.91505E+02
rms(prec ) = 0.95990E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3043
1.2946 1.2946 0.7953 0.7953 0.4904 0.4904 0.2792 0.3384 0.3384 0.2728
0.2728 0.2216 0.2216 0.1587 0.1587 0.0542 0.0542 0.1247 0.1247 0.1050
0.1050 0.0576 0.0576 0.0919 0.0919 0.0883 0.0715 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154445.53923139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1158.06472054
PAW double counting = 50119.77872447 -52759.62314458
entropy T*S EENTRO = -0.00897938
eigenvalues EBANDS = -863.84116424
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1292.19745651 eV
energy without entropy = -1292.18847713 energy(sigma->0) = -1292.19446338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 8397
total energy-change (2. order) : 0.4184497E+02 (-0.1360338E+01)
number of electron 541.0000039 magnetization 72.8750824
augmentation part 274.2649685 magnetization 58.8654512
Broyden mixing:
rms(total) = 0.90680E+02 rms(broyden)= 0.90680E+02
rms(prec ) = 0.95107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3161
1.3804 1.3804 0.8076 0.8076 0.4862 0.4862 0.2792 0.3293 0.3293 0.2569
0.2569 0.2716 0.2716 0.2233 0.2233 0.1571 0.1571 0.1247 0.1247 0.1068
0.1068 0.0576 0.0576 0.0922 0.0922 0.0887 0.0715 0.0703 0.0703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154524.77154392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1158.41757405
PAW double counting = 48922.27854382 -51557.67910314
entropy T*S EENTRO = -0.00042964
eigenvalues EBANDS = -747.56914277
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1250.35248352 eV
energy without entropy = -1250.35205388 energy(sigma->0) = -1250.35234031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 7569
total energy-change (2. order) : 0.7027877E+01 (-0.3055191E+00)
number of electron 541.0000043 magnetization 72.8466425
augmentation part 273.9821432 magnetization 58.8733195
Broyden mixing:
rms(total) = 0.90537E+02 rms(broyden)= 0.90537E+02
rms(prec ) = 0.94954E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3074
1.2867 1.2867 0.7942 0.7942 0.4922 0.4922 0.2792 0.3467 0.3358 0.3358
0.2685 0.2685 0.2093 0.2093 0.2202 0.2202 0.1558 0.1558 0.1240 0.1240
0.1073 0.1073 0.0576 0.0576 0.0924 0.0924 0.0891 0.0719 0.0719 0.0745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154539.56564427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1159.05768297
PAW double counting = 48766.61702014 -51402.03883715
entropy T*S EENTRO = 0.02462304
eigenvalues EBANDS = -726.39106948
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1243.32460667 eV
energy without entropy = -1243.34922972 energy(sigma->0) = -1243.33281436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 7659
total energy-change (2. order) : 0.8669765E+01 (-0.1350951E+00)
number of electron 541.0000040 magnetization 72.7997347
augmentation part 274.2104505 magnetization 58.9199422
Broyden mixing:
rms(total) = 0.90335E+02 rms(broyden)= 0.90335E+02
rms(prec ) = 0.94735E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3514
1.7364 1.2252 1.2252 0.7836 0.7836 0.5190 0.5190 0.2792 0.3773 0.3773
0.2917 0.2917 0.2735 0.2735 0.2253 0.2253 0.1549 0.1549 0.1249 0.1249
0.1112 0.1112 0.0576 0.0576 0.0936 0.0936 0.0873 0.0873 0.0831 0.0717
0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154549.88731401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1159.51562117
PAW double counting = 48571.28320121 -51205.81319916
entropy T*S EENTRO = 0.01069280
eigenvalues EBANDS = -708.73546222
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1234.65484215 eV
energy without entropy = -1234.66553494 energy(sigma->0) = -1234.65840641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 8145
total energy-change (2. order) : 0.3561826E+02 (-0.1574710E+01)
number of electron 541.0000007 magnetization 72.4506570
augmentation part 275.7970787 magnetization 58.8858265
Broyden mixing:
rms(total) = 0.89259E+02 rms(broyden)= 0.89259E+02
rms(prec ) = 0.93500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3779
2.2194 1.3925 1.3925 0.8143 0.8143 0.5426 0.5426 0.2792 0.4061 0.4061
0.2999 0.2999 0.2951 0.2951 0.2368 0.2368 0.1584 0.1584 0.1303 0.1303
0.1160 0.1160 0.0576 0.0576 0.0993 0.0993 0.0917 0.0917 0.0898 0.0786
0.0717 0.0717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154605.80924555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1161.54491923
PAW double counting = 48065.70766871 -50695.32769622
entropy T*S EENTRO = 0.03067197
eigenvalues EBANDS = -624.15452150
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1199.03658530 eV
energy without entropy = -1199.06725726 energy(sigma->0) = -1199.04680928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 8235
total energy-change (2. order) : 0.4016546E+02 (-0.1956307E+01)
number of electron 540.9999990 magnetization 72.5062250
augmentation part 275.3150167 magnetization 58.4569249
Broyden mixing:
rms(total) = 0.88119E+02 rms(broyden)= 0.88119E+02
rms(prec ) = 0.92338E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3715
2.2950 1.4097 1.4097 0.8181 0.8181 0.5451 0.5451 0.2792 0.4090 0.4090
0.3011 0.3011 0.2960 0.2960 0.2371 0.2371 0.1588 0.1588 0.1307 0.1307
0.1159 0.1159 0.0576 0.0576 0.0992 0.0992 0.0913 0.0913 0.0896 0.0782
0.0717 0.0717 0.0339
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154707.77430794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1169.99479217
PAW double counting = 48659.41184960 -51289.69841405
entropy T*S EENTRO = 0.00045450
eigenvalues EBANDS = -489.77712186
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1158.87112951 eV
energy without entropy = -1158.87158401 energy(sigma->0) = -1158.87128101
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 7191
total energy-change (2. order) : 0.8893650E+01 (-0.6049268E+00)
number of electron 540.9999995 magnetization 72.3172782
augmentation part 274.5810014 magnetization 57.8938245
Broyden mixing:
rms(total) = 0.87935E+02 rms(broyden)= 0.87935E+02
rms(prec ) = 0.92151E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3610
2.2782 1.4057 1.4057 0.8172 0.8172 0.5448 0.5448 0.2792 0.4087 0.4087
0.3007 0.3007 0.2964 0.2964 0.2372 0.2372 0.1588 0.1588 0.0269 0.1308
0.1308 0.1160 0.1160 0.0576 0.0576 0.0993 0.0993 0.0912 0.0912 0.0895
0.0780 0.0717 0.0717 0.0486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154726.15204730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.12612383
PAW double counting = 48928.79304257 -51559.42196547
entropy T*S EENTRO = -0.00487741
eigenvalues EBANDS = -463.28937426
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1149.97747997 eV
energy without entropy = -1149.97260256 energy(sigma->0) = -1149.97585416
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 8379
total energy-change (2. order) :-0.2909792E+02 (-0.2072220E+00)
number of electron 540.9999995 magnetization 73.0889788
augmentation part 273.8052243 magnetization 58.7718379
Broyden mixing:
rms(total) = 0.88727E+02 rms(broyden)= 0.88727E+02
rms(prec ) = 0.93025E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3948
2.8429 1.5079 1.5079 0.8427 0.8427 0.5450 0.5450 0.2792 0.4120 0.4120
0.3690 0.3690 0.2894 0.2894 0.2885 0.2885 0.2366 0.2366 0.1553 0.1553
0.1306 0.1306 0.1190 0.1190 0.0576 0.0576 0.0988 0.0988 0.0927 0.0927
0.0913 0.0913 0.0717 0.0717 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154680.53652093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1168.64908087
PAW double counting = 48298.37731146 -50932.39735338
entropy T*S EENTRO = -0.00518883
eigenvalues EBANDS = -532.13434267
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1179.07539541 eV
energy without entropy = -1179.07020657 energy(sigma->0) = -1179.07366580
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) :-0.3978794E+03 (-0.2788310E+03)
number of electron 540.9999974 magnetization 73.1168187
augmentation part 270.3370849 magnetization 53.2578357
Broyden mixing:
rms(total) = 0.17849E+03 rms(broyden)= 0.17849E+03
rms(prec ) = 0.18083E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3835
2.8332 1.5007 1.5007 0.8430 0.8430 0.5420 0.5420 0.2792 0.4176 0.4176
0.3720 0.3720 0.2893 0.2893 0.2883 0.2883 0.2361 0.2361 0.1560 0.1560
0.0029 0.1302 0.1302 0.1189 0.1189 0.0576 0.0576 0.0989 0.0989 0.0926
0.0926 0.0911 0.0911 0.0717 0.0717 0.0797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154804.60910315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1171.98520920
PAW double counting = 50589.26673365 -53216.36496593
entropy T*S EENTRO = 0.02528373
eigenvalues EBANDS = -816.22957483
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1576.95479927 eV
energy without entropy = -1576.98008299 energy(sigma->0) = -1576.96322718
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 7362
total energy-change (2. order) : 0.4626581E+03 (-0.1675112E+03)
number of electron 540.9999959 magnetization 75.2029759
augmentation part 274.2985866 magnetization 63.2181245
Broyden mixing:
rms(total) = 0.88192E+02 rms(broyden)= 0.88188E+02
rms(prec ) = 0.92290E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
3.0602 1.5261 1.5261 0.8541 0.8541 0.5348 0.5348 0.4749 0.4749 0.2792
0.3839 0.3839 0.2904 0.2904 0.2963 0.2963 0.2386 0.2386 0.1555 0.1555
0.1317 0.1317 0.1188 0.1188 0.0027 0.0576 0.0576 0.1021 0.1021 0.0923
0.0923 0.0889 0.0889 0.0802 0.0717 0.0717 0.0709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -154827.78999348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1174.87838479
PAW double counting = 50761.24028310 -53390.22973463
entropy T*S EENTRO = 0.01718515
eigenvalues EBANDS = -331.38440506
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1114.29666206 eV
energy without entropy = -1114.31384720 energy(sigma->0) = -1114.30239044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 8694
total energy-change (2. order) : 0.1116302E+03 (-0.1400711E+02)
number of electron 540.9999997 magnetization 73.1489212
augmentation part 267.7400947 magnetization 59.2275239
Broyden mixing:
rms(total) = 0.84001E+02 rms(broyden)= 0.84001E+02
rms(prec ) = 0.87881E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3692
1.8567 1.3821 1.3821 1.1505 0.8384 0.8384 0.5703 0.5703 0.2792 0.4661
0.4661 0.3750 0.3750 0.2891 0.2891 0.2992 0.2992 0.2411 0.2411 0.1521
0.1521 0.0027 0.1324 0.1324 0.1207 0.1207 0.0576 0.0576 0.1112 0.0944
0.0944 0.0970 0.0949 0.0949 0.0717 0.0717 0.0818 0.0792
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155242.56391480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1187.17754131
PAW double counting = 64961.24957215 -67599.73722528
entropy T*S EENTRO = -0.02708190
eigenvalues EBANDS = 192.26307428
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1002.66641616 eV
energy without entropy = -1002.63933426 energy(sigma->0) = -1002.65738886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 8622
total energy-change (2. order) :-0.1296946E+03 (-0.5753077E+01)
number of electron 540.9999989 magnetization 72.1832957
augmentation part 266.4574694 magnetization 60.0355291
Broyden mixing:
rms(total) = 0.87442E+02 rms(broyden)= 0.87442E+02
rms(prec ) = 0.91559E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3651
1.5633 1.5633 1.3832 1.3832 0.8441 0.8441 0.5779 0.5779 0.4725 0.4725
0.2792 0.3776 0.3776 0.2893 0.2893 0.3006 0.3006 0.2413 0.2413 0.1531
0.1531 0.0027 0.1329 0.1329 0.1205 0.1205 0.0576 0.0576 0.1047 0.1047
0.0942 0.0942 0.0933 0.0933 0.0717 0.0717 0.0805 0.0789 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155176.73904693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1176.52721258
PAW double counting = 53812.54620731 -56448.77830499
entropy T*S EENTRO = -0.00425098
eigenvalues EBANDS = 5.11554538
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1132.36101956 eV
energy without entropy = -1132.35676858 energy(sigma->0) = -1132.35960257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 8361
total energy-change (2. order) :-0.1119239E+02 (-0.1892582E+01)
number of electron 540.9999972 magnetization 71.2296259
augmentation part 266.5168595 magnetization 58.0029072
Broyden mixing:
rms(total) = 0.89060E+02 rms(broyden)= 0.89060E+02
rms(prec ) = 0.93368E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3625
1.6019 1.6019 1.4012 1.4012 0.8499 0.8499 0.5828 0.5828 0.4764 0.4764
0.2792 0.3794 0.3794 0.2894 0.2894 0.3007 0.3007 0.2407 0.2407 0.1533
0.1533 0.1327 0.1327 0.1204 0.1204 0.0027 0.0783 0.0783 0.0576 0.0576
0.1052 0.1038 0.0942 0.0942 0.0937 0.0937 0.0717 0.0717 0.0793 0.0818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155164.73099155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1177.84526922
PAW double counting = 51814.91287753 -54450.11297389
entropy T*S EENTRO = -0.03244165
eigenvalues EBANDS = -20.40676876
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143.55341104 eV
energy without entropy = -1143.52096939 energy(sigma->0) = -1143.54259716
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 7947
total energy-change (2. order) :-0.1154545E+02 (-0.2207565E+01)
number of electron 541.0000022 magnetization 71.4199069
augmentation part 266.1352486 magnetization 58.7154826
Broyden mixing:
rms(total) = 0.88885E+02 rms(broyden)= 0.88885E+02
rms(prec ) = 0.93111E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3545
1.7018 1.3883 1.3883 1.3906 0.8437 0.8437 0.5795 0.5795 0.4738 0.4738
0.2792 0.3786 0.3786 0.2895 0.2895 0.3014 0.3014 0.2410 0.2410 0.1638
0.1539 0.1539 0.0027 0.1331 0.1331 0.1202 0.1202 0.0576 0.0576 0.0931
0.0931 0.1047 0.1047 0.0940 0.0940 0.0933 0.0933 0.0717 0.0717 0.0793
0.0821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155174.66354316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1181.07702445
PAW double counting = 50620.64950261 -53249.03020815
entropy T*S EENTRO = -0.04553284
eigenvalues EBANDS = -32.05772214
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1155.09886117 eV
energy without entropy = -1155.05332833 energy(sigma->0) = -1155.08368356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 7785
total energy-change (2. order) :-0.5715785E+01 (-0.5220710E+00)
number of electron 541.0000027 magnetization 71.5719395
augmentation part 265.8996213 magnetization 58.3640218
Broyden mixing:
rms(total) = 0.89250E+02 rms(broyden)= 0.89250E+02
rms(prec ) = 0.93503E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3504
1.9350 1.3822 1.3822 0.8156 0.8380 0.8380 0.6042 0.5781 0.5781 0.4728
0.4728 0.2792 0.3792 0.3792 0.2896 0.2896 0.3021 0.3021 0.2409 0.2409
0.1541 0.1541 0.0027 0.1149 0.1149 0.1325 0.1325 0.1201 0.1201 0.0576
0.0576 0.1045 0.1045 0.0942 0.0942 0.0937 0.0937 0.0817 0.0793 0.0717
0.0717 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155176.57771393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1179.14932129
PAW double counting = 50657.38805463 -53287.99621304
entropy T*S EENTRO = -0.04121236
eigenvalues EBANDS = -31.70850119
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1160.81464654 eV
energy without entropy = -1160.77343418 energy(sigma->0) = -1160.80090908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 7821
total energy-change (2. order) : 0.1107920E+02 (-0.1484271E+01)
number of electron 541.0000016 magnetization 70.8011502
augmentation part 266.8699079 magnetization 57.8422712
Broyden mixing:
rms(total) = 0.88277E+02 rms(broyden)= 0.88277E+02
rms(prec ) = 0.92473E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3786
2.4405 1.4185 1.4185 1.0132 1.0132 0.8387 0.8387 0.5897 0.5897 0.4846
0.4846 0.2792 0.3866 0.3866 0.2901 0.2901 0.3009 0.3009 0.2387 0.2387
0.2073 0.2073 0.1509 0.1509 0.0027 0.1343 0.1343 0.1212 0.1212 0.0576
0.0576 0.1065 0.1065 0.0998 0.0998 0.0932 0.0932 0.0929 0.0929 0.0717
0.0717 0.0793 0.0831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155061.11529984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1175.91141053
PAW double counting = 50387.64103836 -53025.08510099
entropy T*S EENTRO = -0.03601264
eigenvalues EBANDS = -126.02310137
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1149.73544788 eV
energy without entropy = -1149.69943524 energy(sigma->0) = -1149.72344367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 6966
total energy-change (2. order) : 0.2200215E+02 (-0.7448154E+02)
number of electron 541.0000016 magnetization 68.4743304
augmentation part 272.5630753 magnetization 59.5169726
Broyden mixing:
rms(total) = 0.65900E+02 rms(broyden)= 0.65899E+02
rms(prec ) = 0.71059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3848
2.6551 1.4734 1.4734 1.0774 1.0774 0.8443 0.8443 0.5994 0.5994 0.4953
0.4953 0.2792 0.3939 0.3939 0.2910 0.2910 0.3041 0.3041 0.2369 0.2369
0.2279 0.2279 0.1510 0.1510 0.0027 0.1354 0.1354 0.1208 0.1208 0.0576
0.0576 0.1053 0.1053 0.1033 0.1033 0.0939 0.0939 0.0933 0.0933 0.0717
0.0717 0.0822 0.0793 0.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155002.17586756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1183.73701899
PAW double counting = 51171.14436817 -53808.96601781
entropy T*S EENTRO = -0.00942004
eigenvalues EBANDS = -170.43500061
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1127.73330080 eV
energy without entropy = -1127.72388076 energy(sigma->0) = -1127.73016078
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 8037
total energy-change (2. order) :-0.1087482E+02 (-0.1524194E+02)
number of electron 541.0000044 magnetization 44.9746200
augmentation part 266.2756329 magnetization 32.2437713
Broyden mixing:
rms(total) = 0.80761E+02 rms(broyden)= 0.80761E+02
rms(prec ) = 0.85433E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3404
1.4149 1.4149 0.9117 0.9117 0.9089 0.7268 0.7268 0.5370 0.5370 0.5442
0.5442 0.4208 0.3506 0.3506 0.3031 0.3031 0.2975 0.1813 0.1813 0.0023
0.1610 0.1357 0.1357 0.1068 0.1068 0.1119 0.1119 0.1168 0.1130 0.1130
0.0787 0.0787 0.0715 0.0715 0.0907 0.0907 0.0956 0.0956 0.0803 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -155023.60083521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1196.94578655
PAW double counting = 49943.69453592 -52603.70984418
entropy T*S EENTRO = 0.00523780
eigenvalues EBANDS = -150.91461970
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1138.60812075 eV
energy without entropy = -1138.61335855 energy(sigma->0) = -1138.60986668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 8127
total energy-change (2. order) : 0.4949620E+04 (-0.2643910E+04)
number of electron 540.9999173 magnetization 67.2930153
augmentation part 279.0127924 magnetization 17.2467186
Broyden mixing:
rms(total) = 0.13321E+03 rms(broyden)= 0.13321E+03
rms(prec ) = 0.13401E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3347
1.2606 1.2606 0.9941 0.9941 0.9423 0.6728 0.6728 0.7163 0.5380 0.5380
0.4533 0.4533 0.3056 0.3056 0.3272 0.3272 0.3084 0.2499 0.1831 0.1831
0.0022 0.1609 0.1376 0.1376 0.1139 0.1139 0.0734 0.0734 0.1151 0.1151
0.1153 0.1000 0.1000 0.0716 0.0716 0.0930 0.0930 0.0932 0.0932 0.0815
0.0804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -156382.99109767
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 4197.12677541
PAW double counting = 2029273.17108105 -2029450.21086103
entropy T*S EENTRO = -0.00561469
eigenvalues EBANDS = 674.94983928
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3811.01174042 eV
energy without entropy = 3811.01735511 energy(sigma->0) = 3811.01361198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 8946
total energy-change (2. order) :-0.3291533E+04 (-0.5810447E+03)
number of electron 540.9999563 magnetization 78.8599642
augmentation part 273.7984954 magnetization 37.1374470
Broyden mixing:
rms(total) = 0.97316E+02 rms(broyden)= 0.97316E+02
rms(prec ) = 0.98215E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3319
1.2504 1.2504 1.0323 1.0323 0.8082 0.8082 0.6724 0.6724 0.5215 0.5215
0.4711 0.4711 0.3058 0.3058 0.3078 0.3078 0.2963 0.2483 0.2483 0.0022
0.1891 0.1891 0.1609 0.1292 0.1292 0.0963 0.0963 0.1204 0.1204 0.0790
0.0790 0.1212 0.1107 0.1107 0.0716 0.0716 0.0918 0.0918 0.0943 0.0943
0.0801 0.0806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.70056035
Ewald energy TEWEN = 106413.41558026
-Hartree energ DENC = -156357.90131641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2807.76008393
PAW double counting = 1494831.42055863 -1497298.54978158
entropy T*S EENTRO = 0.00385099
eigenvalues EBANDS = 1037.77411466
atomic energy EATOM = 47668.85547746
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 519.47912829 eV
energy without entropy = 519.47527731 energy(sigma->0) = 519.47784463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
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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 = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------