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 2024.05.18 22:41:45
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 = 183
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
NPAR = 3
POTCAR: PAW_PBE Zr_sv 04Jan2005
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Zr_sv 04Jan2005
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
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
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 Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 15.12
optimisation between [QCUT,QGAM] = [ 10.13, 20.41] = [ 28.73,116.64] Ry
Optimized for a Real-space Cutoff 1.60 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.129 12.107 0.22E-04 0.16E-04 0.41E-07
0 10 10.129 9.948 0.28E-04 0.32E-04 0.88E-07
1 9 10.129 3.563 0.30E-04 0.37E-04 0.43E-07
1 9 10.129 4.524 0.45E-03 0.38E-03 0.34E-06
2 9 10.129 87.261 0.10E-03 0.10E-03 0.15E-06
2 9 10.129 70.950 0.99E-04 0.10E-03 0.15E-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 = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Zr_sv 04Jan2005 :
energy of atom 1 EATOM=-1284.2219
kinetic energy error for atom= 0.0075 (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 Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 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 0.172 0.116 0.357- 33 1.93 72 1.94 45 1.99 44 2.07 24 3.16 5 3.24 8 3.31
2 0.782 0.160 0.298- 120 2.10
3 0.389 0.127 0.351- 53 2.07 35 2.13 70 2.15 42 2.15 47 2.19 41 2.24 80 2.25 28 3.33
6 3.34 20 3.41 22 3.41 5 3.46
4 0.364 0.414 0.126- 46 1.99 36 2.06 54 2.07 42 2.12 48 2.14 69 2.15 41 2.28 5 3.30
27 3.34 21 3.37
5 0.273 0.174 0.140- 45 2.09 41 2.10 49 2.12 36 2.16 44 2.19 37 2.25 80 2.25 1 3.24
4 3.30 8 3.35 16 3.42 3 3.46
6 0.479 0.371 0.355- 38 2.05 50 2.05 42 2.10 35 2.10 79 2.11 43 2.28 15 3.34 3 3.34
19 3.40
7 0.517 0.139 0.112- 39 2.03 51 2.07 43 2.09 78 2.12 34 2.17 47 2.30 18 3.04 14 3.46
8 0.251 0.375 0.356- 52 2.08 44 2.12 77 2.13 40 2.13 41 2.23 33 2.25 48 2.33 17 3.14
1 3.31 5 3.35 13 3.38
9 0.172 0.116 0.850- 49 1.92 88 1.95 61 1.98 60 2.08 32 3.16 16 3.29 13 3.29
10 0.586 0.433 0.634- 87 1.95 50 2.00 62 2.06 59 2.09 31 3.17 14 3.30 15 3.33
11 0.390 0.130 0.854- 37 2.12 51 2.13 86 2.13 63 2.16 57 2.18 58 2.22 96 2.26 30 3.35
14 3.36 20 3.39 13 3.41 28 3.48
12 0.367 0.421 0.634- 38 2.09 52 2.10 64 2.16 85 2.16 58 2.16 57 2.23 95 2.27 19 3.33
13 3.36 29 3.38 27 3.44 14 3.46
13 0.278 0.170 0.638- 53 2.06 61 2.10 33 2.10 57 2.13 52 2.17 96 2.21 60 2.25 9 3.29
12 3.36 8 3.38 28 3.39 11 3.41 16 3.42
14 0.481 0.376 0.851- 54 2.07 62 2.07 58 2.12 51 2.15 59 2.21 95 2.25 34 2.37 10 3.30
11 3.36 15 3.43 27 3.44 7 3.46 12 3.46
15 0.508 0.169 0.632- 59 2.06 55 2.07 35 2.11 94 2.15 63 2.26 50 2.29 58 2.42 26 3.12
10 3.33 6 3.34 14 3.43
16 0.247 0.378 0.851- 60 2.07 36 2.10 56 2.11 93 2.13 49 2.27 64 2.29 57 2.36 25 3.13
9 3.29 13 3.42 5 3.42
17 0.174 0.619 0.352- 65 1.93 40 1.94 77 1.99 76 2.07 8 3.14 24 3.28 21 3.28
18 0.588 0.896 0.140- 66 1.93 39 1.99 78 2.07 75 2.08 7 3.04 23 3.05 22 3.29
19 0.392 0.627 0.359- 67 2.05 85 2.07 38 2.16 74 2.21 73 2.22 79 2.26 48 2.26 12 3.33
22 3.38 6 3.40 21 3.44
20 0.368 0.919 0.135- 86 2.05 68 2.10 80 2.14 74 2.14 73 2.25 47 2.29 37 2.44 21 3.36
11 3.39 3 3.41 22 3.44
21 0.279 0.669 0.140- 69 2.07 77 2.10 81 2.12 73 2.12 68 2.14 48 2.23 76 2.24 17 3.28
20 3.36 4 3.37 24 3.40 32 3.42 19 3.44
22 0.481 0.878 0.351- 70 2.09 78 2.10 82 2.11 75 2.15 67 2.18 47 2.19 74 2.20 18 3.29
19 3.38 23 3.39 3 3.41 31 3.44 20 3.44
23 0.504 0.677 0.129- 71 1.98 83 2.07 75 2.08 79 2.09 66 2.27 74 2.29 18 3.05 30 3.34
22 3.39
24 0.251 0.876 0.354- 76 2.09 84 2.10 72 2.13 45 2.14 65 2.25 80 2.28 73 2.30 1 3.16
17 3.28 29 3.40 21 3.40
25 0.173 0.624 0.851- 81 1.92 56 1.95 93 2.00 92 2.06 16 3.13 32 3.27 29 3.27
26 0.584 0.925 0.642- 82 1.93 55 1.95 94 1.99 91 2.07 15 3.12 30 3.26 31 3.28
27 0.389 0.629 0.855- 69 2.06 83 2.09 95 2.15 89 2.17 54 2.22 90 2.23 64 2.27 4 3.34
30 3.41 29 3.42 14 3.44 12 3.44 31 3.47
28 0.368 0.921 0.629- 70 2.05 84 2.09 90 2.16 96 2.16 53 2.18 89 2.28 63 2.29 3 3.33
29 3.38 13 3.39 30 3.44 11 3.48
29 0.278 0.671 0.638- 85 2.07 65 2.10 93 2.11 89 2.13 84 2.17 64 2.22 92 2.23 25 3.27
28 3.38 12 3.38 32 3.39 24 3.40 27 3.42
30 0.479 0.883 0.852- 86 2.09 94 2.10 66 2.11 90 2.16 83 2.16 63 2.20 91 2.21 26 3.26
23 3.34 11 3.35 27 3.41 31 3.42 28 3.44
31 0.504 0.671 0.640- 87 2.05 91 2.10 67 2.11 62 2.18 95 2.22 82 2.26 90 2.31 10 3.17
26 3.28 30 3.42 22 3.44 27 3.47
32 0.253 0.877 0.854- 92 2.08 68 2.10 88 2.13 61 2.14 96 2.26 81 2.27 89 2.28 9 3.16
25 3.27 29 3.39 21 3.42
33 0.224 0.185 0.472- 1 1.93 13 2.10 8 2.25
34 0.539 0.338 0.042- 7 2.17 14 2.37
35 0.459 0.188 0.458- 6 2.10 15 2.11 3 2.13
36 0.293 0.360 0.029- 4 2.06 16 2.10 5 2.16
37 0.357 0.145 0.044- 11 2.12 5 2.25 20 2.44
38 0.416 0.440 0.462- 6 2.05 12 2.09 19 2.16
39 0.591 0.075 0.044- 18 1.99 7 2.03
40 0.175 0.442 0.439- 17 1.94 8 2.13
41 0.319 0.264 0.275- 5 2.10 8 2.23 3 2.24 4 2.28
42 0.426 0.289 0.226- 46 1.32 6 2.10 4 2.12 3 2.15
43 0.540 0.282 0.221- 7 2.09 6 2.28
44 0.205 0.272 0.230- 1 2.07 8 2.12 5 2.19
45 0.215 0.035 0.225- 1 1.99 5 2.09 24 2.14
46 0.410 0.259 0.111- 42 1.32 4 1.99
47 0.440 0.032 0.216- 22 2.19 3 2.19 20 2.29 7 2.30
48 0.325 0.512 0.270- 4 2.14 21 2.23 19 2.26 8 2.33
49 0.219 0.190 0.972- 9 1.92 5 2.12 16 2.27
50 0.537 0.357 0.506- 10 2.00 6 2.05 15 2.29
51 0.465 0.183 0.948- 7 2.07 11 2.13 14 2.15
52 0.298 0.359 0.531- 8 2.08 12 2.10 13 2.17
53 0.343 0.110 0.526- 13 2.06 3 2.07 28 2.18
54 0.417 0.440 0.963- 14 2.07 4 2.07 27 2.22
55 0.579 0.100 0.548- 26 1.95 15 2.07
56 0.174 0.445 0.936- 25 1.95 16 2.11
57 0.324 0.266 0.773- 13 2.13 11 2.18 12 2.23 16 2.36
58 0.432 0.286 0.717- 14 2.12 12 2.16 11 2.22 15 2.42
59 0.548 0.277 0.755- 15 2.06 10 2.09 14 2.21
60 0.207 0.272 0.726- 16 2.07 9 2.08 13 2.25
61 0.218 0.036 0.723- 9 1.98 13 2.10 32 2.14
62 0.541 0.511 0.774- 10 2.06 14 2.07 31 2.18
63 0.437 0.037 0.716- 11 2.16 30 2.20 15 2.26 28 2.29
64 0.320 0.514 0.773- 12 2.16 29 2.22 27 2.27 16 2.29
65 0.225 0.686 0.470- 17 1.93 29 2.10 24 2.25
66 0.521 0.882 0.034- 18 1.93 30 2.11 23 2.27
67 0.456 0.694 0.464- 19 2.05 31 2.11 22 2.18
68 0.300 0.854 0.031- 32 2.10 20 2.10 21 2.14
69 0.344 0.604 0.029- 27 2.06 21 2.07 4 2.15
70 0.414 0.943 0.456- 28 2.05 22 2.09 3 2.15
71 0.583 0.668 0.062- 23 1.98
72 0.177 0.939 0.443- 1 1.94 24 2.13
73 0.324 0.764 0.275- 21 2.12 19 2.22 20 2.25 24 2.30
74 0.431 0.781 0.216- 20 2.14 22 2.20 19 2.21 23 2.29
75 0.544 0.762 0.274- 23 2.08 18 2.08 22 2.15
76 0.209 0.772 0.227- 17 2.07 24 2.09 21 2.24
77 0.219 0.535 0.224- 17 1.99 21 2.10 8 2.13
78 0.547 1.000 0.268- 18 2.07 22 2.10 7 2.12
79 0.451 0.535 0.227- 23 2.09 6 2.11 19 2.26
80 0.321 0.015 0.267- 20 2.14 3 2.25 5 2.25 24 2.28
81 0.226 0.684 0.970- 25 1.92 21 2.12 32 2.27
82 0.530 0.862 0.526- 26 1.93 22 2.11 31 2.26
83 0.457 0.695 0.957- 23 2.07 27 2.09 30 2.16
84 0.299 0.858 0.529- 28 2.09 24 2.10 29 2.17
85 0.343 0.607 0.529- 29 2.07 19 2.07 12 2.16
86 0.411 0.945 0.958- 20 2.05 30 2.09 11 2.13
87 0.574 0.609 0.547- 10 1.95 31 2.05
88 0.177 0.939 0.938- 9 1.95 32 2.13
89 0.324 0.765 0.773- 29 2.13 27 2.17 28 2.28 32 2.28
90 0.431 0.786 0.717- 30 2.16 28 2.16 27 2.23 31 2.31
91 0.547 0.776 0.768- 26 2.07 31 2.10 30 2.21
92 0.209 0.775 0.727- 25 2.06 32 2.08 29 2.23
93 0.215 0.539 0.720- 25 2.00 29 2.11 16 2.13
94 0.542 0.013 0.771- 26 1.99 30 2.10 15 2.15
95 0.436 0.534 0.718- 27 2.15 31 2.22 14 2.25 12 2.27
96 0.322 0.014 0.769- 28 2.16 13 2.21 32 2.26 11 2.26
97 0.674 0.420 0.437-
98 0.777 0.502 0.534- 100 1.79 101 1.81 102 1.87
99 0.873 0.257 0.565- 103 1.38 104 1.43
100 0.771 0.628 0.632- 107 1.06 105 1.06 106 1.10 98 1.79
101 0.850 0.448 0.548- 109 1.04 110 1.04 108 1.10 98 1.81
102 0.759 0.567 0.359- 112 1.05 111 1.05 113 1.06 98 1.87
103 0.870 0.173 0.475- 116 1.11 115 1.18 99 1.38
104 0.881 0.202 0.701- 118 1.09 117 1.09 119 1.10 99 1.43
105 0.729 0.664 0.623- 100 1.06
106 0.781 0.596 0.737- 100 1.10
107 0.799 0.705 0.595- 100 1.06
108 0.863 0.409 0.650- 101 1.10
109 0.855 0.377 0.489- 101 1.04
110 0.878 0.522 0.511- 101 1.04
111 0.783 0.649 0.322- 102 1.05
112 0.765 0.501 0.294- 102 1.05
113 0.715 0.594 0.348- 102 1.06
114 0.931 0.985 0.453-
115 0.833 0.099 0.497- 103 1.18
116 0.863 0.224 0.372- 103 1.11
117 0.886 0.278 0.761- 104 1.09
118 0.845 0.144 0.739- 104 1.09
119 0.919 0.140 0.712- 104 1.10
120 0.800 0.306 0.409- 2 2.10
LATTYP: Found a simple monoclinic cell.
ALAT = 10.2504199986
B/A-ratio = 2.2886886589
C/A-ratio = 1.0319655196
COS(beta) = -0.1603067240
Lattice vectors:
A1 = ( 0.0000000000, 1.6432112500, 10.1178538700)
A2 = ( -23.4600200000, 0.0000000000, 0.0000000000)
A3 = ( 0.0000000000, -10.5780800000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple monoclinic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 4 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2510.8665
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
position of ions in fractional coordinates (direct lattice)
0.171909610 0.116363450 0.356859370
0.781687120 0.160482800 0.298278010
0.388856630 0.127292750 0.351448980
0.363817370 0.414107260 0.125560440
0.272851660 0.173796680 0.140087350
0.479044930 0.371092580 0.355103580
0.516717750 0.139341900 0.111878550
0.251003130 0.375462410 0.356058110
0.172149560 0.116067480 0.849708190
0.585848080 0.433031930 0.634002030
0.389533600 0.130260470 0.854025330
0.366862960 0.420702040 0.634041930
0.278320500 0.170418130 0.637791140
0.481031540 0.375572940 0.850774100
0.508350540 0.169261770 0.632224010
0.247400530 0.378118330 0.851489860
0.173784790 0.618707680 0.351517500
0.587811010 0.896441940 0.139837090
0.391569850 0.626734300 0.359086790
0.368242520 0.918835940 0.134692630
0.279412570 0.669347110 0.139602850
0.481285470 0.878368480 0.351039610
0.504085960 0.677137070 0.129479840
0.251345630 0.875903720 0.353833190
0.173188520 0.623852930 0.851437660
0.583993090 0.925115470 0.642252190
0.389318760 0.628820840 0.855239360
0.368168330 0.921407590 0.629175860
0.277825040 0.671262730 0.638200210
0.478890330 0.882981660 0.852188850
0.504273500 0.670580580 0.639984240
0.252853740 0.876550640 0.854113250
0.224483200 0.185171870 0.471975770
0.539079510 0.337636010 0.041882800
0.459027760 0.188085770 0.457582440
0.293207230 0.360006560 0.029160590
0.356937840 0.145256280 0.043899490
0.415634960 0.440400510 0.461709560
0.591071660 0.075037730 0.044292120
0.175414760 0.441530370 0.439032360
0.319080850 0.263702210 0.274825160
0.425940810 0.289308240 0.226047610
0.539569660 0.282308780 0.220809790
0.204750490 0.271777060 0.229965230
0.214866790 0.034853330 0.224848100
0.410195570 0.259318550 0.110791390
0.439732360 0.032276440 0.215833410
0.324717650 0.511801380 0.270221950
0.218767360 0.189912740 0.972390700
0.537275700 0.357272960 0.505957320
0.464636160 0.183337590 0.948316700
0.297811910 0.359161910 0.530650250
0.343104370 0.109984090 0.526433110
0.417165170 0.439764550 0.962811200
0.579482110 0.099777940 0.547632940
0.173543900 0.445223630 0.935917130
0.323642780 0.265786910 0.772963890
0.431935780 0.286349340 0.716925950
0.548343590 0.277387610 0.754743290
0.207041350 0.271708280 0.726077140
0.217837800 0.035507230 0.722769210
0.541146070 0.511026560 0.774236700
0.437033010 0.037252970 0.715531940
0.320251830 0.513778970 0.773288430
0.225156590 0.686141090 0.470230520
0.520955420 0.882238200 0.034142630
0.455904220 0.694345630 0.463951560
0.299725650 0.854229090 0.030833830
0.343856420 0.604336690 0.029216010
0.413713250 0.943194690 0.456452470
0.582587300 0.667543390 0.061985090
0.176503710 0.938977320 0.442593610
0.324448210 0.764000810 0.275414750
0.430750940 0.781019150 0.215810810
0.544227010 0.762228610 0.273677400
0.208845940 0.772398920 0.226657980
0.218659010 0.535201980 0.224392000
0.547296830 0.999624260 0.267654600
0.450613650 0.534998880 0.226923970
0.320723120 0.014852990 0.267221660
0.226402820 0.684376240 0.970394630
0.530083080 0.862358200 0.525531360
0.457395780 0.694796780 0.956532340
0.298646030 0.858231110 0.529266480
0.342804470 0.606770080 0.529384540
0.410933210 0.945283610 0.957648010
0.573989070 0.608770090 0.546737680
0.176860130 0.939062590 0.938403310
0.324254710 0.765057980 0.773102730
0.431432250 0.786118660 0.717387550
0.546947180 0.775551740 0.768059500
0.209053550 0.775349860 0.727016740
0.215421220 0.538840580 0.720440780
0.541934620 0.012583100 0.770683960
0.435724410 0.534393770 0.718298470
0.321976680 0.014381190 0.769203990
0.673570140 0.420098590 0.436895170
0.777099830 0.502221490 0.533884020
0.873450790 0.257365500 0.564934290
0.771153080 0.627622110 0.632119860
0.850287570 0.447988970 0.547973150
0.758675340 0.567174560 0.358547130
0.870041560 0.173314640 0.475035380
0.880786620 0.202307420 0.700628860
0.728823500 0.663937450 0.622887620
0.780879390 0.595879760 0.736762610
0.798513310 0.704819430 0.595161280
0.862602560 0.409015020 0.649664800
0.855226140 0.377445580 0.489421330
0.877758750 0.522406490 0.511457110
0.782834550 0.649219370 0.321524720
0.765470810 0.501153190 0.294109560
0.715048680 0.593967170 0.347923860
0.930533360 0.984694080 0.453153010
0.832774490 0.098689780 0.497082650
0.863381060 0.224241840 0.372269340
0.885532580 0.277583100 0.760811360
0.844535510 0.143590980 0.738615050
0.918580680 0.140209950 0.712215230
0.800145990 0.305980090 0.408955380
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
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
103 103
104 104
105 105
106 106
107 107
108 108
109 109
110 110
111 111
112 112
113 113
114 114
115 115
116 116
117 117
118 118
119 119
120 120
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042625710 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.047267557 -0.007676587 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049417595 0.000000000 0.000000000 0.500000000
Length of vectors
0.042625710 0.047886866 0.049417595
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
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.000000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.000000 0.047268 -0.007677 1.000000
0.000000 0.000000 0.049418 1.000000
0.000000 0.047268 0.041741 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 492
number of dos NEDOS = 301 number of ions NIONS = 120
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 324000
max r-space proj IRMAX = 2471 max aug-charges IRDMAX= 5565
dimension x,y,z NGX = 120 NGY = 54 NGZ = 50
dimension x,y,z NGXF= 240 NGYF= 108 NGZF= 100
support grid NGXF= 240 NGYF= 108 NGZF= 100
ions per type = 32 65 1 1 5 16
NGX,Y,Z is equivalent to a cutoff of 8.50, 8.49, 8.11 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.01, 16.97, 16.22 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 38.26 17.25 16.72*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 183; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -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-25a.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 = 91.22 16.00 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 12.00 6.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.45 0.73 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 819.0000 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 = 0.51E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 20.92 141.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.126925 2.129579 17.278847 1.269959
Thomas-Fermi vector in A = 2.263609
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 82
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 : 2510.87
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.04726756 -0.00767659 0.250
0.00000000 0.00000000 0.04941759 0.250
0.00000000 0.04726756 0.04174101 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.00000000 0.50000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.17190961 0.11636345 0.35685937
0.78168712 0.16048280 0.29827801
0.38885663 0.12729275 0.35144898
0.36381737 0.41410726 0.12556044
0.27285166 0.17379668 0.14008735
0.47904493 0.37109258 0.35510358
0.51671775 0.13934190 0.11187855
0.25100313 0.37546241 0.35605811
0.17214956 0.11606748 0.84970819
0.58584808 0.43303193 0.63400203
0.38953360 0.13026047 0.85402533
0.36686296 0.42070204 0.63404193
0.27832050 0.17041813 0.63779114
0.48103154 0.37557294 0.85077410
0.50835054 0.16926177 0.63222401
0.24740053 0.37811833 0.85148986
0.17378479 0.61870768 0.35151750
0.58781101 0.89644194 0.13983709
0.39156985 0.62673430 0.35908679
0.36824252 0.91883594 0.13469263
0.27941257 0.66934711 0.13960285
0.48128547 0.87836848 0.35103961
0.50408596 0.67713707 0.12947984
0.25134563 0.87590372 0.35383319
0.17318852 0.62385293 0.85143766
0.58399309 0.92511547 0.64225219
0.38931876 0.62882084 0.85523936
0.36816833 0.92140759 0.62917586
0.27782504 0.67126273 0.63820021
0.47889033 0.88298166 0.85218885
0.50427350 0.67058058 0.63998424
0.25285374 0.87655064 0.85411325
0.22448320 0.18517187 0.47197577
0.53907951 0.33763601 0.04188280
0.45902776 0.18808577 0.45758244
0.29320723 0.36000656 0.02916059
0.35693784 0.14525628 0.04389949
0.41563496 0.44040051 0.46170956
0.59107166 0.07503773 0.04429212
0.17541476 0.44153037 0.43903236
0.31908085 0.26370221 0.27482516
0.42594081 0.28930824 0.22604761
0.53956966 0.28230878 0.22080979
0.20475049 0.27177706 0.22996523
0.21486679 0.03485333 0.22484810
0.41019557 0.25931855 0.11079139
0.43973236 0.03227644 0.21583341
0.32471765 0.51180138 0.27022195
0.21876736 0.18991274 0.97239070
0.53727570 0.35727296 0.50595732
0.46463616 0.18333759 0.94831670
0.29781191 0.35916191 0.53065025
0.34310437 0.10998409 0.52643311
0.41716517 0.43976455 0.96281120
0.57948211 0.09977794 0.54763294
0.17354390 0.44522363 0.93591713
0.32364278 0.26578691 0.77296389
0.43193578 0.28634934 0.71692595
0.54834359 0.27738761 0.75474329
0.20704135 0.27170828 0.72607714
0.21783780 0.03550723 0.72276921
0.54114607 0.51102656 0.77423670
0.43703301 0.03725297 0.71553194
0.32025183 0.51377897 0.77328843
0.22515659 0.68614109 0.47023052
0.52095542 0.88223820 0.03414263
0.45590422 0.69434563 0.46395156
0.29972565 0.85422909 0.03083383
0.34385642 0.60433669 0.02921601
0.41371325 0.94319469 0.45645247
0.58258730 0.66754339 0.06198509
0.17650371 0.93897732 0.44259361
0.32444821 0.76400081 0.27541475
0.43075094 0.78101915 0.21581081
0.54422701 0.76222861 0.27367740
0.20884594 0.77239892 0.22665798
0.21865901 0.53520198 0.22439200
0.54729683 0.99962426 0.26765460
0.45061365 0.53499888 0.22692397
0.32072312 0.01485299 0.26722166
0.22640282 0.68437624 0.97039463
0.53008308 0.86235820 0.52553136
0.45739578 0.69479678 0.95653234
0.29864603 0.85823111 0.52926648
0.34280447 0.60677008 0.52938454
0.41093321 0.94528361 0.95764801
0.57398907 0.60877009 0.54673768
0.17686013 0.93906259 0.93840331
0.32425471 0.76505798 0.77310273
0.43143225 0.78611866 0.71738755
0.54694718 0.77555174 0.76805950
0.20905355 0.77534986 0.72701674
0.21542122 0.53884058 0.72044078
0.54193462 0.01258310 0.77068396
0.43572441 0.53439377 0.71829847
0.32197668 0.01438119 0.76920399
0.67357014 0.42009859 0.43689517
0.77709983 0.50222149 0.53388402
0.87345079 0.25736550 0.56493429
0.77115308 0.62762211 0.63211986
0.85028757 0.44798897 0.54797315
0.75867534 0.56717456 0.35854713
0.87004156 0.17331464 0.47503538
0.88078662 0.20230742 0.70062886
0.72882350 0.66393745 0.62288762
0.78087939 0.59587976 0.73676261
0.79851331 0.70481943 0.59516128
0.86260256 0.40901502 0.64966480
0.85522614 0.37744558 0.48942133
0.87775875 0.52240649 0.51145711
0.78283455 0.64921937 0.32152472
0.76547081 0.50115319 0.29410956
0.71504868 0.59396717 0.34792386
0.93053336 0.98469408 0.45315301
0.83277449 0.09868978 0.49708265
0.86338106 0.22424184 0.37226934
0.88553258 0.27758310 0.76081136
0.84453551 0.14359098 0.73861505
0.91858068 0.14020995 0.71221523
0.80014599 0.30598009 0.40895538
position of ions in cartesian coordinates (Angst):
4.03300289 1.81729721 3.61065096
18.33839547 2.18773368 3.01793332
9.12258432 1.92401781 3.55590942
8.53516278 4.58678205 1.27040218
6.40110540 2.06862829 1.41738334
11.23840364 4.50895720 3.59288613
12.12220875 1.65780986 1.13197082
5.88853845 4.55675010 3.60254393
4.03863212 2.62402115 8.59722330
13.74400767 5.62244567 6.41473989
9.13846605 2.78124970 8.64090349
8.60661238 5.49208467 6.41514360
6.52940450 2.85072219 6.45307755
11.28500955 5.37084218 8.60800802
11.92591384 2.82934215 6.39675015
5.80402138 5.39894366 8.61524998
4.07699465 7.12235685 3.55660270
13.79005805 9.71241644 1.41485124
9.18623651 7.21970102 3.63318767
8.63897688 9.94084853 1.36280035
6.55502448 7.30980425 1.41248124
11.29096675 9.86828429 3.55176748
11.82586670 7.37557283 1.31005810
5.89657351 9.84680230 3.58003251
4.06300614 7.99825814 8.61472182
13.70048957 10.84130147 6.49821381
9.13342590 8.05705609 8.65318687
8.63723639 10.78059205 6.36590941
6.51778099 8.14936862 6.45721646
11.23477672 10.74057694 8.62232225
11.83026640 8.14508432 6.47526702
5.93195380 10.67571130 8.64179305
5.26638036 2.73431875 4.77538187
12.64681609 3.64036301 0.42376405
10.76880043 2.74149094 4.62975226
6.87864748 3.85609520 0.29504259
8.37376887 1.60866869 0.44416862
9.75080447 5.41727817 4.67150986
13.86655297 0.86653642 0.44814120
4.11523378 5.39196649 4.44206526
7.48564312 3.24105887 2.78064081
9.99257992 3.43176968 2.28711669
12.65831501 3.34912199 2.23412119
4.80345059 3.25276094 2.32675459
5.04077919 0.73815424 2.27498022
9.62319628 2.92514603 1.12097109
10.31612996 0.69608265 2.18377090
7.61788256 5.85790769 2.73406620
5.13228664 3.60675549 9.83850701
12.60449867 4.61065671 5.11920223
10.90037361 3.49764436 9.59492979
6.98667336 4.67121388 5.36904169
8.04923538 2.02846131 5.32637328
9.78670323 6.23396679 9.74158303
13.59466189 1.95533564 5.54087006
4.07134336 6.24752073 9.46947276
7.59266609 4.08165816 7.82073569
10.13322204 4.20708701 7.25375200
12.86415159 4.17443099 7.63638232
4.85719421 4.06725005 7.34634240
5.11047914 1.56326082 7.31287325
12.69529763 6.67791429 7.83361379
10.25280316 1.56983503 7.23964761
7.51311434 6.70547129 7.82401933
5.28217810 8.03074342 4.75772369
12.22162457 9.38848981 0.34545014
10.69552212 8.10721404 4.69419409
7.03156974 9.08677015 0.31197219
8.06687849 6.44072993 0.29560332
9.70572112 10.72723672 4.61831939
13.66750971 7.16318198 0.62715608
4.14078057 10.65985201 4.47809747
7.61156150 8.53422630 2.78660619
10.10542567 8.61630580 2.18354224
12.76757654 8.51262500 2.76902794
4.89952993 8.54294451 2.29329232
5.12974475 6.03013282 2.27036547
12.83959458 11.01391844 2.70809013
10.57140524 6.03214497 2.29598357
7.52417081 0.59621775 2.70370971
5.31141469 8.83394999 9.81831106
12.43575966 9.98565307 5.31724950
10.73051415 8.92140062 9.67805444
7.00624184 9.94813397 5.35504090
8.04219972 7.28835308 5.35623542
9.64050133 11.57290363 9.68934262
13.46579506 7.33802422 5.53181195
4.14914219 11.47547408 9.49462756
7.60702198 9.36321562 7.82214045
10.12140921 9.49444537 7.25842240
12.83139178 9.46593236 7.77111378
4.90440046 9.39635493 7.35584914
5.05378613 6.88373516 7.28931453
12.71379702 1.39950159 7.79766769
10.22210337 6.83317618 7.26763895
7.55357935 1.41609003 7.78269357
15.80196896 5.16174755 4.42044149
18.23077755 6.18982333 5.40176050
20.49117300 3.65073923 5.71592259
18.09126668 7.67774335 6.39569637
19.94776340 5.63929881 5.54431226
17.79853865 6.58878655 3.62772747
20.41119240 2.61391961 4.80633856
20.66327172 3.29130530 7.08886042
17.09821389 8.04671941 6.30228592
18.31944611 7.51392038 7.45445642
18.73313822 8.43361203 6.02175486
20.23667331 5.39413011 6.57321351
20.06362235 4.79687218 4.95189350
20.59223783 6.36648972 5.17484830
18.36531420 7.39582747 3.25314013
17.95796051 5.78452267 2.97575755
16.77505633 6.85474464 3.52024277
21.83033124 11.16079888 4.58493594
19.53690619 1.86076019 5.02940961
20.25493694 2.98376529 3.76656678
20.77461204 4.18647002 7.69777816
19.81281996 2.73261743 7.47319914
21.54992112 2.65347215 7.20608962
18.77144093 3.90868195 4.13775077
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 45575
k-point 2 : 0.0000 0.5000 0.0000 plane waves: 45652
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 45608
k-point 4 : 0.0000 0.5000 0.5000 plane waves: 45608
maximum and minimum number of plane-waves per node : 45652 45575
maximum number of plane-waves: 45652
maximum index in each direction:
IXMAX= 38 IYMAX= 17 IZMAX= 16
IXMIN= -38 IYMIN= -17 IZMIN= -17
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 160 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 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 668795. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23571. kBytes
fftplans : 30894. kBytes
grid : 90339. kBytes
one-center: 1866. kBytes
wavefun : 492125. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 35 NGZ = 33
(NGX =240 NGY =108 NGZ =100)
gives a total of 88935 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 819.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2359
Maximum index for augmentation-charges 1752 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.130
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 2x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4350
total energy-change (2. order) : 0.7816283E+04 (-0.3758357E+05)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253008.59375354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3507.42798482
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.02149256
eigenvalues EBANDS = -4269.40697994
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7816.28289973 eV
energy without entropy = 7816.30439229 energy(sigma->0) = 7816.29006391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4887
total energy-change (2. order) :-0.8092100E+04 (-0.7861055E+04)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253008.59375354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3507.42798482
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = 0.00332455
eigenvalues EBANDS = -12361.53177109
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -275.81707432 eV
energy without entropy = -275.82039887 energy(sigma->0) = -275.81818250
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) :-0.8531525E+03 (-0.8469432E+03)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253008.59375354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3507.42798482
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.05598101
eigenvalues EBANDS = -13214.62498976
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1128.96959854 eV
energy without entropy = -1128.91361753 energy(sigma->0) = -1128.95093821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 7296
total energy-change (2. order) :-0.7446985E+02 (-0.7434720E+02)
number of electron 819.0000000 magnetization
augmentation part 819.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253008.59375354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3507.42798482
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.05640263
eigenvalues EBANDS = -13289.09441950
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1203.43944990 eV
energy without entropy = -1203.38304727 energy(sigma->0) = -1203.42064903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5730
total energy-change (2. order) :-0.1095376E+02 (-0.1095259E+02)
number of electron 818.9999761 magnetization
augmentation part 65.1165223 magnetization
Broyden mixing:
rms(total) = 0.15189E+02 rms(broyden)= 0.15187E+02
rms(prec ) = 0.15603E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253008.59375354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3507.42798482
PAW double counting = 55525.36779404 -55021.89584449
entropy T*S EENTRO = -0.05639646
eigenvalues EBANDS = -13300.04818370
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1214.39320793 eV
energy without entropy = -1214.33681148 energy(sigma->0) = -1214.37440911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.2005281E+03 (-0.1386116E+03)
number of electron 818.9999873 magnetization
augmentation part 55.0127286 magnetization
Broyden mixing:
rms(total) = 0.77003E+01 rms(broyden)= 0.76962E+01
rms(prec ) = 0.82930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
1.0058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254484.27342297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3577.85372804
PAW double counting = 75052.43642497 -74666.60521450
entropy T*S EENTRO = -0.02459684
eigenvalues EBANDS = -11576.65726577
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1013.86515566 eV
energy without entropy = -1013.84055883 energy(sigma->0) = -1013.85695672
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) :-0.3986350E+02 (-0.1077684E+03)
number of electron 818.9999809 magnetization
augmentation part 52.3131655 magnetization
Broyden mixing:
rms(total) = 0.52313E+01 rms(broyden)= 0.52288E+01
rms(prec ) = 0.57178E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9968
1.4365 0.5571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -253769.67850857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3561.83019607
PAW double counting = 85501.67792775 -85104.33541060
entropy T*S EENTRO = -0.06794630
eigenvalues EBANDS = -12326.56010712
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1053.72865735 eV
energy without entropy = -1053.66071106 energy(sigma->0) = -1053.70600859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) : 0.4030939E+02 (-0.1816580E+02)
number of electron 818.9999800 magnetization
augmentation part 51.8281334 magnetization
Broyden mixing:
rms(total) = 0.31529E+01 rms(broyden)= 0.31522E+01
rms(prec ) = 0.34817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1132
1.8963 0.7216 0.7216
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254339.14364360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3561.83617741
PAW double counting = 94957.38122475 -94548.67597527
entropy T*S EENTRO = -0.04937861
eigenvalues EBANDS = -11728.17286146
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1013.41926537 eV
energy without entropy = -1013.36988676 energy(sigma->0) = -1013.40280583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 5055
total energy-change (2. order) : 0.2586003E+02 (-0.1222369E+02)
number of electron 818.9999793 magnetization
augmentation part 50.2865379 magnetization
Broyden mixing:
rms(total) = 0.14984E+01 rms(broyden)= 0.14924E+01
rms(prec ) = 0.17020E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0364
2.0694 0.6422 0.6422 0.7917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254651.05463171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3567.34659219
PAW double counting = 102093.60262620 -101677.74992888
entropy T*S EENTRO = -0.03841339
eigenvalues EBANDS = -11403.07066643
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -987.55923062 eV
energy without entropy = -987.52081722 energy(sigma->0) = -987.54642615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5307
total energy-change (2. order) :-0.1043037E+01 (-0.4036334E+01)
number of electron 818.9999812 magnetization
augmentation part 49.1637104 magnetization
Broyden mixing:
rms(total) = 0.32077E+01 rms(broyden)= 0.32060E+01
rms(prec ) = 0.37513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9137
2.1987 0.8923 0.5125 0.5125 0.4523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254809.81317401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3567.96817375
PAW double counting = 104472.53962301 -104047.23718285
entropy T*S EENTRO = -0.07380229
eigenvalues EBANDS = -11255.39109616
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -988.60226714 eV
energy without entropy = -988.52846485 energy(sigma->0) = -988.57766637
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5172
total energy-change (2. order) : 0.1931202E+01 (-0.1050158E+02)
number of electron 818.9999791 magnetization
augmentation part 49.3317503 magnetization
Broyden mixing:
rms(total) = 0.11427E+01 rms(broyden)= 0.11399E+01
rms(prec ) = 0.13780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
2.2236 0.8845 0.6766 0.6766 0.6272 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254848.70891080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.17290726
PAW double counting = 105732.62614829 -105299.07564519
entropy T*S EENTRO = -0.05268585
eigenvalues EBANDS = -11223.03807059
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -986.67106547 eV
energy without entropy = -986.61837962 energy(sigma->0) = -986.65350352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) : 0.9735835E+00 (-0.4828839E+00)
number of electron 818.9999786 magnetization
augmentation part 49.3064537 magnetization
Broyden mixing:
rms(total) = 0.10344E+01 rms(broyden)= 0.10340E+01
rms(prec ) = 0.12420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8893
2.2563 0.8691 0.8691 0.8005 0.5642 0.5642 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254923.95197278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.45105864
PAW double counting = 106164.20813206 -105721.61228041
entropy T*S EENTRO = -0.01480734
eigenvalues EBANDS = -11156.18280353
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -985.69748195 eV
energy without entropy = -985.68267461 energy(sigma->0) = -985.69254617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5172
total energy-change (2. order) : 0.1085866E+01 (-0.6091667E+00)
number of electron 818.9999789 magnetization
augmentation part 48.7380803 magnetization
Broyden mixing:
rms(total) = 0.12171E+01 rms(broyden)= 0.12142E+01
rms(prec ) = 0.14368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8201
2.2751 0.9496 0.8361 0.8361 0.5977 0.5977 0.2918 0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255004.59439884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.10274534
PAW double counting = 106529.90403103 -106079.28546910
entropy T*S EENTRO = -0.14631159
eigenvalues EBANDS = -11082.99740442
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.61161618 eV
energy without entropy = -984.46530459 energy(sigma->0) = -984.56284565
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5226
total energy-change (2. order) : 0.1281220E+01 (-0.9059669E+00)
number of electron 818.9999787 magnetization
augmentation part 49.2393712 magnetization
Broyden mixing:
rms(total) = 0.74684E+00 rms(broyden)= 0.74337E+00
rms(prec ) = 0.90721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
2.3786 1.3045 1.1677 0.6318 0.6318 0.6062 0.6062 0.2665 0.1546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254974.46430152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.10654482
PAW double counting = 106653.47938340 -106200.26022707
entropy T*S EENTRO = 0.00114112
eigenvalues EBANDS = -11114.59812871
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983.33039656 eV
energy without entropy = -983.33153768 energy(sigma->0) = -983.33077693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.1095985E+01 (-0.4772072E+00)
number of electron 818.9999788 magnetization
augmentation part 48.7944258 magnetization
Broyden mixing:
rms(total) = 0.76827E+00 rms(broyden)= 0.76485E+00
rms(prec ) = 0.89888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7758
2.3773 1.2406 1.2198 0.6310 0.6310 0.6081 0.6081 0.2663 0.1561 0.0193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255025.57480117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.69787383
PAW double counting = 106961.61519547 -106503.01290215
entropy T*S EENTRO = -0.12455949
eigenvalues EBANDS = -11068.24040947
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.23441156 eV
energy without entropy = -982.10985207 energy(sigma->0) = -982.19289173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4794
total energy-change (2. order) : 0.3854370E-01 (-0.2002868E-01)
number of electron 818.9999788 magnetization
augmentation part 48.7500371 magnetization
Broyden mixing:
rms(total) = 0.77987E+00 rms(broyden)= 0.77972E+00
rms(prec ) = 0.91362E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7094
2.3821 1.3575 1.0931 0.6255 0.6255 0.6101 0.6101 0.2639 0.1568 0.0392
0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255025.63574411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.72620056
PAW double counting = 106961.86068077 -106503.25581803
entropy T*S EENTRO = -0.12546073
eigenvalues EBANDS = -11068.17091772
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.19586786 eV
energy without entropy = -982.07040713 energy(sigma->0) = -982.15404762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.1287777E-01 (-0.2303802E-01)
number of electron 818.9999791 magnetization
augmentation part 48.7635423 magnetization
Broyden mixing:
rms(total) = 0.77126E+00 rms(broyden)= 0.77089E+00
rms(prec ) = 0.86399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6566
2.3743 1.3775 1.0627 0.6280 0.6280 0.5934 0.5934 0.2637 0.1564 0.0741
0.0741 0.0532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255022.28633144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.71912405
PAW double counting = 106968.61370533 -106510.16703009
entropy T*S EENTRO = -0.10571687
eigenvalues EBANDS = -11071.36193247
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.18299009 eV
energy without entropy = -982.07727322 energy(sigma->0) = -982.14775113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5037
total energy-change (2. order) :-0.6714360E-01 (-0.8167216E-01)
number of electron 818.9999785 magnetization
augmentation part 48.7440041 magnetization
Broyden mixing:
rms(total) = 0.78006E+00 rms(broyden)= 0.77906E+00
rms(prec ) = 0.93758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6298
2.3696 1.2772 1.1144 0.6205 0.6205 0.6095 0.6095 0.2650 0.1949 0.1949
0.1669 0.0721 0.0721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255029.33590610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.71382436
PAW double counting = 106962.31212595 -106504.00621955
entropy T*S EENTRO = -0.10218681
eigenvalues EBANDS = -11064.23696295
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.25013369 eV
energy without entropy = -982.14794687 energy(sigma->0) = -982.21607142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.3559232E-02 (-0.1204280E-01)
number of electron 818.9999781 magnetization
augmentation part 48.7258008 magnetization
Broyden mixing:
rms(total) = 0.85456E+00 rms(broyden)= 0.85420E+00
rms(prec ) = 0.10192E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6121
2.3842 1.2719 1.1483 0.6085 0.6085 0.6315 0.6315 0.3184 0.3184 0.2662
0.1516 0.0840 0.0840 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255027.82779263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.70420365
PAW double counting = 106968.84561149 -106510.92567357
entropy T*S EENTRO = -0.10171530
eigenvalues EBANDS = -11065.34639950
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.24657446 eV
energy without entropy = -982.14485915 energy(sigma->0) = -982.21266936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4929
total energy-change (2. order) : 0.4605851E-02 (-0.6430017E-02)
number of electron 818.9999784 magnetization
augmentation part 48.7235772 magnetization
Broyden mixing:
rms(total) = 0.79824E+00 rms(broyden)= 0.79810E+00
rms(prec ) = 0.94945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6478
2.3952 1.2288 1.2288 0.6884 0.6884 0.6025 0.6025 0.5821 0.5821 0.4476
0.2701 0.1417 0.0958 0.0958 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255027.26141797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.70598002
PAW double counting = 107003.57530831 -106545.86186155
entropy T*S EENTRO = -0.09835177
eigenvalues EBANDS = -11065.70681704
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.24196861 eV
energy without entropy = -982.14361683 energy(sigma->0) = -982.20918468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) :-0.1868406E+00 (-0.2499706E-01)
number of electron 818.9999784 magnetization
augmentation part 48.7417168 magnetization
Broyden mixing:
rms(total) = 0.96402E+00 rms(broyden)= 0.96379E+00
rms(prec ) = 0.11103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7051
2.3730 1.1877 1.1877 1.3870 1.0252 0.7162 0.7162 0.5572 0.5572 0.4525
0.4525 0.2687 0.1432 0.0953 0.0953 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255024.59521848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.64880695
PAW double counting = 107091.88058928 -106634.83724711
entropy T*S EENTRO = -0.12029228
eigenvalues EBANDS = -11067.81063894
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.42880918 eV
energy without entropy = -982.30851690 energy(sigma->0) = -982.38871175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4686
total energy-change (2. order) :-0.4345170E+00 (-0.7368681E-01)
number of electron 818.9999781 magnetization
augmentation part 48.6961186 magnetization
Broyden mixing:
rms(total) = 0.13244E+01 rms(broyden)= 0.13242E+01
rms(prec ) = 0.15225E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7357
2.3861 1.5780 1.5780 1.4899 0.9795 0.6504 0.6504 0.5893 0.5893 0.4992
0.4992 0.3482 0.2687 0.1430 0.0952 0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255031.68707905
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.87227981
PAW double counting = 107172.28618310 -106717.61222587
entropy T*S EENTRO = -0.06054434
eigenvalues EBANDS = -11059.06713121
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.86332615 eV
energy without entropy = -982.80278181 energy(sigma->0) = -982.84314470
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4866
total energy-change (2. order) :-0.4115977E+00 (-0.2538555E-01)
number of electron 818.9999780 magnetization
augmentation part 48.6779178 magnetization
Broyden mixing:
rms(total) = 0.15544E+01 rms(broyden)= 0.15544E+01
rms(prec ) = 0.17633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8347
2.2867 2.2867 2.4407 1.4614 1.0924 0.6458 0.6458 0.7053 0.7053 0.5836
0.5190 0.5190 0.4633 0.2688 0.1430 0.0952 0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255041.95702660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.03940789
PAW double counting = 107260.18179717 -106807.16291450
entropy T*S EENTRO = -0.05918656
eigenvalues EBANDS = -11047.72219265
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983.27492384 eV
energy without entropy = -983.21573728 energy(sigma->0) = -983.25519499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4470
total energy-change (2. order) :-0.1663227E+01 (-0.2028192E+00)
number of electron 818.9999782 magnetization
augmentation part 48.6453195 magnetization
Broyden mixing:
rms(total) = 0.21571E+01 rms(broyden)= 0.21570E+01
rms(prec ) = 0.23446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
2.7492 2.7492 2.4865 1.3110 1.2465 0.7068 0.7068 0.7767 0.7767 0.5138
0.5138 0.5486 0.5486 0.3605 0.2688 0.1430 0.0952 0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255068.49786363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.72015805
PAW double counting = 107613.27617232 -107164.89563438
entropy T*S EENTRO = -0.01329391
eigenvalues EBANDS = -11018.93288067
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.93815081 eV
energy without entropy = -984.92485691 energy(sigma->0) = -984.93371951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) :-0.1284919E+01 (-0.1460180E+00)
number of electron 818.9999783 magnetization
augmentation part 48.7633703 magnetization
Broyden mixing:
rms(total) = 0.25865E+01 rms(broyden)= 0.25865E+01
rms(prec ) = 0.27420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
2.9876 2.9876 2.5234 1.5963 1.0275 0.7691 0.7691 0.7916 0.7916 0.5278
0.5278 0.5158 0.5158 0.4879 0.4879 0.2688 0.1430 0.0952 0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255089.00174775
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3571.40185196
PAW double counting = 107983.31923848 -107538.49676257
entropy T*S EENTRO = -0.03796520
eigenvalues EBANDS = -10996.81287590
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -986.22306958 eV
energy without entropy = -986.18510438 energy(sigma->0) = -986.21041451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) :-0.1228253E+01 (-0.1001268E+00)
number of electron 818.9999784 magnetization
augmentation part 48.8403572 magnetization
Broyden mixing:
rms(total) = 0.30534E+01 rms(broyden)= 0.30533E+01
rms(prec ) = 0.32430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
2.9361 2.9361 2.5331 1.5920 0.9025 0.9025 1.0354 0.6489 0.6489 0.6067
0.6067 0.5696 0.5696 0.5665 0.4616 0.2687 0.2800 0.1430 0.0952 0.0952
0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255113.37001146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3572.02374532
PAW double counting = 108246.50314786 -107803.72671306
entropy T*S EENTRO = -0.02047061
eigenvalues EBANDS = -10972.26621217
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -987.45132272 eV
energy without entropy = -987.43085211 energy(sigma->0) = -987.44449919
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) : 0.1001677E+01 (-0.4523561E-01)
number of electron 818.9999782 magnetization
augmentation part 48.9032593 magnetization
Broyden mixing:
rms(total) = 0.27901E+01 rms(broyden)= 0.27901E+01
rms(prec ) = 0.29639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9023
3.1976 3.1976 2.5327 1.5844 1.0935 1.0935 1.0500 0.6562 0.6562 0.6848
0.6848 0.5234 0.5234 0.5589 0.4989 0.3467 0.2687 0.2993 0.1430 0.0952
0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255101.89056438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3571.61050565
PAW double counting = 108124.54114044 -107680.70290217
entropy T*S EENTRO = -0.00842253
eigenvalues EBANDS = -10983.40459402
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -986.44964560 eV
energy without entropy = -986.44122307 energy(sigma->0) = -986.44683809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.2034944E+00 (-0.4273624E-02)
number of electron 818.9999782 magnetization
augmentation part 48.9166984 magnetization
Broyden mixing:
rms(total) = 0.28621E+01 rms(broyden)= 0.28621E+01
rms(prec ) = 0.30335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0188
3.9051 3.9051 2.5235 1.7862 1.5564 1.5564 0.7018 0.7018 0.9754 0.8521
0.8521 0.5294 0.5294 0.5741 0.5441 0.5441 0.4341 0.2687 0.2908 0.1430
0.0952 0.0952 0.0671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255107.78687967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3571.72050194
PAW double counting = 108180.70715500 -107738.05331320
entropy T*S EENTRO = -0.00668033
eigenvalues EBANDS = -10976.63911515
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -986.65314000 eV
energy without entropy = -986.64645967 energy(sigma->0) = -986.65091322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.1324197E+02 (-0.1746277E+01)
number of electron 818.9999793 magnetization
augmentation part 48.8576066 magnetization
Broyden mixing:
rms(total) = 0.53347E+01 rms(broyden)= 0.53339E+01
rms(prec ) = 0.55930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
3.9248 3.9248 2.4506 1.6934 1.5895 1.5895 0.9703 0.8368 0.8368 0.7013
0.7013 0.5295 0.5295 0.5250 0.5250 0.4978 0.4508 0.2696 0.2672 0.1430
0.0952 0.0952 0.0671 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255188.11935001
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3577.03525610
PAW double counting = 109941.66669445 -109510.67510067
entropy T*S EENTRO = -0.08415992
eigenvalues EBANDS = -10903.12364005
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.89510869 eV
energy without entropy = -999.81094877 energy(sigma->0) = -999.86705539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.3952485E+01 (-0.2099767E+00)
number of electron 818.9999789 magnetization
augmentation part 48.7721595 magnetization
Broyden mixing:
rms(total) = 0.48871E+01 rms(broyden)= 0.48871E+01
rms(prec ) = 0.51152E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
3.9179 3.9179 2.4296 1.8107 1.6153 1.6153 0.9281 0.8384 0.8384 0.7022
0.7022 0.5301 0.5301 0.5695 0.5695 0.4792 0.4441 0.2685 0.2718 0.1430
0.0952 0.0952 0.0671 0.2049 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255176.91024346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.73898133
PAW double counting = 109530.21789473 -109097.61478384
entropy T*S EENTRO = -0.07002838
eigenvalues EBANDS = -10910.70963538
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.94262360 eV
energy without entropy = -995.87259522 energy(sigma->0) = -995.91928081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 5775
total energy-change (2. order) :-0.1525068E+01 (-0.4360130E-01)
number of electron 818.9999789 magnetization
augmentation part 48.6408508 magnetization
Broyden mixing:
rms(total) = 0.50010E+01 rms(broyden)= 0.50010E+01
rms(prec ) = 0.52245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9247
3.8099 3.8099 2.3279 1.7915 1.6720 1.6720 0.9175 0.7047 0.7047 0.8080
0.8080 0.5302 0.5302 0.5701 0.5701 0.5392 0.4353 0.3472 0.3472 0.2687
0.3023 0.1430 0.0952 0.0952 0.0671 0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255179.51662018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3576.08238224
PAW double counting = 109633.27115238 -109201.12334767
entropy T*S EENTRO = -0.09957227
eigenvalues EBANDS = -10909.48687755
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -997.46769166 eV
energy without entropy = -997.36811939 energy(sigma->0) = -997.43450090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) : 0.3973024E+00 (-0.2374061E-01)
number of electron 818.9999791 magnetization
augmentation part 48.7678446 magnetization
Broyden mixing:
rms(total) = 0.50295E+01 rms(broyden)= 0.50295E+01
rms(prec ) = 0.52448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
3.7812 3.7812 2.3575 1.8422 1.6364 1.6364 0.9298 0.7050 0.7050 0.7648
0.7648 0.4797 0.4797 0.5300 0.5300 0.5517 0.5517 0.5382 0.4397 0.2687
0.2937 0.0952 0.0952 0.1430 0.0671 0.1857 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255181.95184751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3576.30784623
PAW double counting = 109731.85704783 -109299.73649970
entropy T*S EENTRO = -0.08719113
eigenvalues EBANDS = -10906.86493642
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -997.07038930 eV
energy without entropy = -996.98319817 energy(sigma->0) = -997.04132559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 5595
total energy-change (2. order) :-0.4817877E+01 (-0.4955092E+00)
number of electron 818.9999788 magnetization
augmentation part 47.5907677 magnetization
Broyden mixing:
rms(total) = 0.55055E+01 rms(broyden)= 0.55054E+01
rms(prec ) = 0.57729E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8761
3.6911 3.6911 2.3314 1.7611 1.7013 1.7013 0.9249 0.6292 0.6292 0.7029
0.7029 0.7438 0.7438 0.5301 0.5301 0.5371 0.5371 0.5441 0.4359 0.2688
0.0952 0.0952 0.1430 0.2494 0.2494 0.2324 0.0671 0.0604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255178.05962951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.81527683
PAW double counting = 109587.39185505 -109154.27575539
entropy T*S EENTRO = -0.08703387
eigenvalues EBANDS = -10916.07817101
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1001.88826650 eV
energy without entropy = -1001.80123263 energy(sigma->0) = -1001.85925521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) : 0.2335589E+01 (-0.1002644E+00)
number of electron 818.9999788 magnetization
augmentation part 47.9873486 magnetization
Broyden mixing:
rms(total) = 0.52667E+01 rms(broyden)= 0.52667E+01
rms(prec ) = 0.55088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8541
3.6738 3.6738 2.3343 1.7479 1.7019 1.7019 0.6927 0.6927 0.9239 0.7021
0.7021 0.7433 0.7433 0.5302 0.5302 0.5411 0.5411 0.5389 0.4347 0.2686
0.2772 0.0952 0.0952 0.1430 0.2259 0.2259 0.0671 0.1657 0.0550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255178.54853041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.92486840
PAW double counting = 109624.10945474 -109190.87942940
entropy T*S EENTRO = -0.08751382
eigenvalues EBANDS = -10913.47671882
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -999.55267791 eV
energy without entropy = -999.46516408 energy(sigma->0) = -999.52350663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 7827
total energy-change (2. order) :-0.6971366E+05 (-0.6466992E+05)
number of electron 818.9999812 magnetization
augmentation part 20.4626785 magnetization
Broyden mixing:
rms(total) = 0.95541E+03 rms(broyden)= 0.95541E+03
rms(prec ) = 0.95546E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
3.6793 3.6793 2.3345 1.7442 1.7029 1.7029 0.6813 0.6813 0.9248 0.7020
0.7020 0.7409 0.7409 0.5301 0.5301 0.5379 0.5379 0.5388 0.4349 0.2693
0.2661 0.0952 0.0952 0.2225 0.2225 0.1430 0.0671 0.0000 0.0522 0.1416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255175.82259545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.71340286
PAW double counting = 109573.36268902 -109139.73393683
entropy T*S EENTRO = -0.01438448
eigenvalues EBANDS = -80630.12148864
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70713.21112211 eV
energy without entropy = -70713.19673764 energy(sigma->0) = -70713.20632729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4380
total energy-change (2. order) : 0.6879543E+05 (-0.1668868E+04)
number of electron 818.9999799 magnetization
augmentation part 22.9074547 magnetization
Broyden mixing:
rms(total) = 0.74361E+02 rms(broyden)= 0.74356E+02
rms(prec ) = 0.74873E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7959
3.6877 3.6877 2.3410 1.7039 1.7039 1.7442 0.9181 0.6600 0.6600 0.7022
0.7022 0.7429 0.7429 0.5301 0.5301 0.5394 0.5394 0.5385 0.4352 0.2692
0.2659 0.2181 0.2181 0.1430 0.0952 0.0952 0.0063 0.0000 0.0671 0.1288
0.0548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255171.27977029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3577.88421090
PAW double counting = 109923.44669471 -109489.44434164
entropy T*S EENTRO = -0.02165212
eigenvalues EBANDS = -11841.77196582
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1917.78163285 eV
energy without entropy = -1917.75998073 energy(sigma->0) = -1917.77441548
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 5607
total energy-change (2. order) :-0.2343359E+03 (-0.7895279E+03)
number of electron 818.9999824 magnetization
augmentation part 31.7621429 magnetization
Broyden mixing:
rms(total) = 0.49799E+02 rms(broyden)= 0.49749E+02
rms(prec ) = 0.51160E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
3.6951 3.6951 2.3585 1.7127 1.7127 1.6995 0.9277 0.7019 0.7019 0.7383
0.7383 0.6075 0.6075 0.5299 0.5299 0.5407 0.5407 0.5396 0.4348 0.2681
0.2705 0.2379 0.2379 0.1430 0.0934 0.0934 0.0952 0.0952 0.1669 0.0671
0.0000 0.0468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255118.49519841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3687.82211559
PAW double counting = 154429.14665608 -153663.12563563
entropy T*S EENTRO = -0.02361111
eigenvalues EBANDS = -12570.84703486
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2152.11751693 eV
energy without entropy = -2152.09390582 energy(sigma->0) = -2152.10964656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4701
total energy-change (2. order) :-0.5493646E+03 (-0.2522048E+04)
number of electron 818.9999782 magnetization
augmentation part 48.2793300 magnetization
Broyden mixing:
rms(total) = 0.42084E+03 rms(broyden)= 0.42084E+03
rms(prec ) = 0.42104E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7644
3.7058 3.7058 2.3416 1.7687 1.7080 1.7080 0.9045 0.7025 0.7025 0.7437
0.7437 0.5789 0.5789 0.5299 0.5299 0.5432 0.5432 0.5358 0.4352 0.2684
0.2684 0.2698 0.2675 0.2383 0.2383 0.1430 0.0952 0.0952 0.0468 0.1710
0.0671 0.0000 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257312.67103265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3823.59582579
PAW double counting = 233672.71163003 -232067.83175587
entropy T*S EENTRO = -0.04084254
eigenvalues EBANDS = -11900.65111699
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2701.48210081 eV
energy without entropy = -2701.44125827 energy(sigma->0) = -2701.46848663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 5850
total energy-change (2. order) :-0.8763519E+03 (-0.8529724E+03)
number of electron 818.9999768 magnetization
augmentation part 39.6412273 magnetization
Broyden mixing:
rms(total) = 0.10567E+03 rms(broyden)= 0.10567E+03
rms(prec ) = 0.10666E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7467
3.7072 3.7072 2.3440 1.7552 1.7147 1.7147 0.9039 0.7027 0.7027 0.7453
0.7453 0.5576 0.5576 0.5298 0.5298 0.5431 0.5431 0.5341 0.4350 0.3437
0.3437 0.2690 0.2630 0.2485 0.2485 0.1430 0.0952 0.0952 0.0478 0.1713
0.0671 0.0000 0.0327 0.0461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257267.37503462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3818.00653507
PAW double counting = 235576.20908734 -234046.33992155
entropy T*S EENTRO = -0.05696311
eigenvalues EBANDS = -12741.68291013
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3577.83401559 eV
energy without entropy = -3577.77705248 energy(sigma->0) = -3577.81502789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 5196
total energy-change (2. order) : 0.3962499E+03 (-0.1322256E+03)
number of electron 818.9999761 magnetization
augmentation part 34.0712446 magnetization
Broyden mixing:
rms(total) = 0.80105E+02 rms(broyden)= 0.80105E+02
rms(prec ) = 0.81372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7426
3.7055 3.7055 2.4019 1.7047 1.7047 1.7244 0.6274 0.6274 0.9123 0.7028
0.7028 0.7408 0.7408 0.4682 0.4682 0.5296 0.5296 0.5427 0.5427 0.5292
0.4357 0.2686 0.2755 0.2623 0.2623 0.0484 0.1430 0.0952 0.0952 0.1798
0.0000 0.0671 0.0462 0.0998 0.0998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -256690.54589658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3794.76645244
PAW double counting = 218617.97651419 -217261.92059434
entropy T*S EENTRO = 0.04939139
eigenvalues EBANDS = -12725.31512776
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3181.58406926 eV
energy without entropy = -3181.63346065 energy(sigma->0) = -3181.60053305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 5088
total energy-change (2. order) :-0.1024443E+03 (-0.1802488E+02)
number of electron 818.9999804 magnetization
augmentation part 32.8603306 magnetization
Broyden mixing:
rms(total) = 0.84773E+02 rms(broyden)= 0.84773E+02
rms(prec ) = 0.86035E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7456
3.7130 3.7130 2.4408 1.7055 1.7055 1.6492 0.7976 0.7976 0.9301 0.7019
0.7019 0.7358 0.7358 0.5674 0.5674 0.5296 0.5296 0.5417 0.5417 0.5365
0.4333 0.2689 0.2630 0.2630 0.2550 0.2365 0.2365 0.0484 0.1430 0.0952
0.0952 0.0000 0.1602 0.0671 0.0462 0.0871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -256751.76682390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3813.96062114
PAW double counting = 226220.52833344 -224702.48076533
entropy T*S EENTRO = -0.02416559
eigenvalues EBANDS = -12947.65074111
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3284.02834994 eV
energy without entropy = -3284.00418435 energy(sigma->0) = -3284.02029474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4818
total energy-change (2. order) : 0.8051371E+03 (-0.2452733E+04)
number of electron 818.9999694 magnetization
augmentation part 35.6239091 magnetization
Broyden mixing:
rms(total) = 0.12265E+03 rms(broyden)= 0.12265E+03
rms(prec ) = 0.12363E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7259
3.7127 3.7127 2.4413 1.7073 1.7073 1.6431 0.8030 0.8030 0.9310 0.7019
0.7019 0.7355 0.7355 0.5702 0.5702 0.5296 0.5296 0.5418 0.5418 0.5365
0.4333 0.2632 0.2632 0.2689 0.2568 0.2349 0.2349 0.0484 0.1430 0.0952
0.0952 0.1606 0.0000 0.0042 0.0671 0.0462 0.0870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257166.04585547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3847.18844275
PAW double counting = 246537.16651512 -243589.24888411
entropy T*S EENTRO = -0.00967665
eigenvalues EBANDS = -13191.34694318
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2478.89121013 eV
energy without entropy = -2478.88153348 energy(sigma->0) = -2478.88798458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 5601
total energy-change (2. order) :-0.1475879E+04 (-0.1246384E+03)
number of electron 818.9999721 magnetization
augmentation part 35.8429494 magnetization
Broyden mixing:
rms(total) = 0.13481E+03 rms(broyden)= 0.13481E+03
rms(prec ) = 0.13576E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7103
3.7101 3.7101 2.4445 1.7100 1.7100 1.6289 0.8227 0.8227 0.9316 0.7017
0.7017 0.7376 0.7376 0.5816 0.5816 0.5297 0.5297 0.5416 0.5416 0.5391
0.4330 0.2607 0.2607 0.2690 0.2614 0.2325 0.2325 0.0484 0.1430 0.0952
0.0952 0.1635 0.0000 0.0671 0.0437 0.0437 0.0462 0.0815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257136.60790295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3844.63004937
PAW double counting = 244058.38523256 -242323.86296072
entropy T*S EENTRO = -0.01087437
eigenvalues EBANDS = -13480.70892231
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3954.77018702 eV
energy without entropy = -3954.75931265 energy(sigma->0) = -3954.76656223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 5028
total energy-change (2. order) : 0.1150994E+04 (-0.3922183E+04)
number of electron 818.9999761 magnetization
augmentation part 34.7058513 magnetization
Broyden mixing:
rms(total) = 0.13758E+03 rms(broyden)= 0.13758E+03
rms(prec ) = 0.13853E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6958
3.7052 3.7052 2.4575 1.7069 1.7069 1.6045 0.8052 0.8052 0.9336 0.7012
0.7012 0.7382 0.7382 0.5674 0.5674 0.5295 0.5295 0.5511 0.5414 0.5414
0.4317 0.1634 0.2583 0.2583 0.2689 0.2607 0.2376 0.2376 0.0484 0.1430
0.0952 0.0952 0.1665 0.0000 0.0671 0.0985 0.0985 0.0462 0.0258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257047.74998949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3836.77852298
PAW double counting = 238356.46152014 -235910.32864624
entropy T*S EENTRO = -0.00106034
eigenvalues EBANDS = -13122.34193618
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2803.77639774 eV
energy without entropy = -2803.77533739 energy(sigma->0) = -2803.77604429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 5796
total energy-change (2. order) :-0.1939984E+05 (-0.1697680E+05)
number of electron 818.9999724 magnetization
augmentation part 38.1031611 magnetization
Broyden mixing:
rms(total) = 0.13682E+03 rms(broyden)= 0.13682E+03
rms(prec ) = 0.13776E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6803
3.7058 3.7058 2.4586 1.7111 1.7111 1.5943 0.8003 0.8003 0.9328 0.7012
0.7012 0.7384 0.7384 0.5670 0.5670 0.5295 0.5295 0.5525 0.5410 0.5410
0.4315 0.2585 0.2585 0.2689 0.2615 0.2422 0.2422 0.1056 0.1056 0.0484
0.0952 0.0952 0.1430 0.1707 0.0000 0.0671 0.1245 0.0937 0.0462 0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -256990.97792323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3832.16372158
PAW double counting = 237494.51975988 -235832.95043199
entropy T*S EENTRO = 0.02294435
eigenvalues EBANDS = -31789.80316707
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -22203.61990506 eV
energy without entropy = -22203.64284942 energy(sigma->0) = -22203.62755318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 5739
total energy-change (2. order) : 0.6124005E+04 (-0.3617040E+03)
number of electron 818.9999718 magnetization
augmentation part 36.4047478 magnetization
Broyden mixing:
rms(total) = 0.13715E+03 rms(broyden)= 0.13715E+03
rms(prec ) = 0.13808E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6641
3.7060 3.7060 2.4579 1.7117 1.7117 1.5932 0.8020 0.8020 0.9329 0.7012
0.7012 0.7385 0.7385 0.5676 0.5676 0.5296 0.5296 0.5528 0.5409 0.5409
0.4314 0.2588 0.2588 0.2689 0.2614 0.2428 0.2428 0.1093 0.1093 0.1430
0.0952 0.0952 0.1711 0.0484 0.1257 0.0671 0.0935 0.0000 0.0018 0.0462
0.0253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -256993.49866587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3832.73644958
PAW double counting = 237305.02023765 -235639.79987098
entropy T*S EENTRO = -0.02645587
eigenvalues EBANDS = -25667.45188440
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -16079.61499847 eV
energy without entropy = -16079.58854261 energy(sigma->0) = -16079.60617985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 5838
total energy-change (2. order) : 0.1158297E+05 (-0.6377937E+03)
number of electron 818.9999737 magnetization
augmentation part 35.5786891 magnetization
Broyden mixing:
rms(total) = 0.93392E+03 rms(broyden)= 0.93392E+03
rms(prec ) = 0.93406E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6484
3.7058 3.7058 2.4584 1.7108 1.7108 1.5953 0.8008 0.8008 0.9323 0.7012
0.7012 0.7386 0.7386 0.5665 0.5665 0.5296 0.5296 0.5527 0.5410 0.5410
0.4314 0.2593 0.2593 0.2689 0.2614 0.2421 0.2421 0.1116 0.1116 0.1430
0.0952 0.0952 0.1706 0.0484 0.1251 0.0671 0.0936 0.0462 0.0254 0.0041
0.0041 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257019.64413352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3836.49177287
PAW double counting = 239952.39721782 -238259.23340053
entropy T*S EENTRO = -0.04412151
eigenvalues EBANDS = -14090.02096357
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -4496.64843704 eV
energy without entropy = -4496.60431553 energy(sigma->0) = -4496.63372987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) : 0.8544407E+03 (-0.2684950E+03)
number of electron 818.9999698 magnetization
augmentation part 35.3372496 magnetization
Broyden mixing:
rms(total) = 0.14387E+03 rms(broyden)= 0.14387E+03
rms(prec ) = 0.14475E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6445
3.7018 3.7018 2.4677 1.6921 1.6921 1.6562 0.8075 0.8075 0.9315 0.7016
0.7016 0.7363 0.7363 0.5624 0.5624 0.5300 0.5300 0.5594 0.5367 0.5367
0.4294 0.2305 0.2305 0.2699 0.2699 0.2689 0.2572 0.2564 0.2564 0.1262
0.1815 0.1430 0.0952 0.0952 0.0484 0.1463 0.0918 0.0671 0.0000 0.0115
0.0115 0.0462 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257061.09278774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3834.75250083
PAW double counting = 239061.22049944 -237380.48215687
entropy T*S EENTRO = -0.06557106
eigenvalues EBANDS = -13179.94539013
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3642.20771412 eV
energy without entropy = -3642.14214305 energy(sigma->0) = -3642.18585709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) : 0.4186017E+03 (-0.1562335E+04)
number of electron 818.9999770 magnetization
augmentation part 37.0806327 magnetization
Broyden mixing:
rms(total) = 0.27934E+03 rms(broyden)= 0.27934E+03
rms(prec ) = 0.27987E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6361
3.6976 3.6976 2.4625 1.6898 1.6898 1.6583 0.7552 0.7552 0.9291 0.7017
0.7017 0.7357 0.7357 0.5232 0.5232 0.5298 0.5298 0.5601 0.5375 0.5375
0.3855 0.3855 0.4302 0.1348 0.2682 0.2682 0.2690 0.2648 0.2498 0.2498
0.0484 0.0952 0.0952 0.1430 0.1608 0.1608 0.1684 0.0671 0.0914 0.0462
0.0000 0.0117 0.0117 0.0294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257617.31738511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3846.95637259
PAW double counting = 250482.23528377 -248303.66218251
entropy T*S EENTRO = -0.04939688
eigenvalues EBANDS = -12715.17388189
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3223.60599864 eV
energy without entropy = -3223.55660176 energy(sigma->0) = -3223.58953301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 4788
total energy-change (2. order) :-0.7501690E+03 (-0.5379749E+02)
number of electron 818.9999763 magnetization
augmentation part 34.9201412 magnetization
Broyden mixing:
rms(total) = 0.22286E+03 rms(broyden)= 0.22286E+03
rms(prec ) = 0.22356E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5901
3.5375 3.5375 2.2311 2.2311 1.0737 1.0737 0.8186 0.8186 0.6794 0.6794
0.6665 0.6665 0.5455 0.5383 0.5383 0.4027 0.3278 0.3278 0.3159 0.3159
0.1493 0.1493 0.2841 0.2079 0.2079 0.1446 0.1446 0.0504 0.1572 0.1572
0.1584 0.1281 0.1281 0.0605 0.0502 0.0502 0.0000 0.0108 0.0108 0.0284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -257846.86341553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3854.46039797
PAW double counting = 254947.47108703 -253127.42513097
entropy T*S EENTRO = 0.02924656
eigenvalues EBANDS = -12884.85241007
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3973.77503361 eV
energy without entropy = -3973.80428017 energy(sigma->0) = -3973.78478246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 6459
total energy-change (2. order) :-0.1309618E+06 (-0.1200250E+06)
number of electron 818.9997740 magnetization
augmentation part 25.8656707 magnetization
Broyden mixing:
rms(total) = 0.21754E+03 rms(broyden)= 0.21754E+03
rms(prec ) = 0.21839E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
3.5376 3.5376 2.2293 2.2293 1.0753 1.0753 0.8200 0.8200 0.6832 0.6832
0.6665 0.6665 0.5458 0.5371 0.5371 0.4036 0.3286 0.3286 0.3210 0.3210
0.1498 0.1498 0.2853 0.2132 0.2132 0.1367 0.1367 0.1568 0.1519 0.1519
0.1328 0.1328 0.0501 0.0616 0.0501 0.0501 0.0000 0.0014 0.0105 0.0105
0.0278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -259416.55268652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3975.21162435
PAW double counting = 348164.97272006 -345710.73834921
entropy T*S EENTRO = -0.03200035
eigenvalues EBANDS = -143031.84960081
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -134935.58310108 eV
energy without entropy = -134935.55110072 energy(sigma->0) = -134935.57243429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 5481
total energy-change (2. order) : 0.1273282E+06 (-0.1704792E+04)
number of electron 819.0000354 magnetization
augmentation part 36.4298082 magnetization
Broyden mixing:
rms(total) = 0.42608E+03 rms(broyden)= 0.42608E+03
rms(prec ) = 0.42652E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5635
3.5382 3.5382 2.2247 2.2247 1.0752 1.0752 0.6959 0.6959 0.8237 0.8237
0.6655 0.6655 0.5524 0.5322 0.5322 0.4016 0.3304 0.3304 0.3427 0.3427
0.1500 0.1500 0.2256 0.2256 0.2815 0.1138 0.1138 0.1522 0.1510 0.1510
0.1349 0.1349 0.0504 0.0627 0.0521 0.0521 0.0256 0.0106 0.0089 0.0089
0.0000 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -259386.38078680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3973.92685034
PAW double counting = 346753.73947461 -344275.10359022
entropy T*S EENTRO = -0.04430994
eigenvalues EBANDS = -15756.89599521
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7607.35316582 eV
energy without entropy = -7607.30885588 energy(sigma->0) = -7607.33839584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 6024
total energy-change (2. order) : 0.2269691E+04 (-0.2937087E+04)
number of electron 818.9999646 magnetization
augmentation part 33.1738305 magnetization
Broyden mixing:
rms(total) = 0.18520E+03 rms(broyden)= 0.18520E+03
rms(prec ) = 0.18613E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5502
3.5289 3.5289 2.2404 2.2404 1.0714 1.0714 0.6941 0.6941 0.8180 0.8180
0.6663 0.6663 0.5382 0.5382 0.5412 0.3978 0.3315 0.3315 0.3444 0.3444
0.1472 0.1472 0.2825 0.2283 0.2283 0.0958 0.0958 0.1531 0.1531 0.1516
0.1323 0.1323 0.0514 0.0627 0.0518 0.0518 0.0205 0.0205 0.0264 0.0107
0.0107 0.0000 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -258995.17705765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3946.64686547
PAW double counting = 321062.07821483 -318725.32684449
entropy T*S EENTRO = -0.01744524
eigenvalues EBANDS = -13709.27070177
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5337.66177745 eV
energy without entropy = -5337.64433221 energy(sigma->0) = -5337.65596237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 6066
total energy-change (2. order) : 0.3152977E+03 (-0.1005095E+03)
number of electron 818.9999700 magnetization
augmentation part 32.6014043 magnetization
Broyden mixing:
rms(total) = 0.17589E+03 rms(broyden)= 0.17589E+03
rms(prec ) = 0.17685E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5336
3.4309 3.4309 2.2790 2.2790 1.0362 1.0362 0.6844 0.6844 0.8142 0.8142
0.6621 0.6621 0.5415 0.5365 0.5365 0.4003 0.3430 0.3430 0.3425 0.3425
0.1492 0.1492 0.2821 0.2081 0.2081 0.1370 0.1370 0.1588 0.1588 0.1415
0.0993 0.0993 0.0562 0.0647 0.0533 0.0533 0.0237 0.0237 0.0268 0.0268
0.0108 0.0108 0.0000 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -258862.92270520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3935.53133952
PAW double counting = 317728.20728240 -315477.12159535
entropy T*S EENTRO = -0.01326354
eigenvalues EBANDS = -13429.45031230
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5022.36406306 eV
energy without entropy = -5022.35079952 energy(sigma->0) = -5022.35964188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 7836
total energy-change (2. order) :-0.1963050E+06 (-0.1834854E+06)
number of electron 818.9897752 magnetization
augmentation part 7.9366516 magnetization
Broyden mixing:
rms(total) = 0.95446E+03 rms(broyden)= 0.95446E+03
rms(prec ) = 0.95469E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4792
3.4742 3.4742 1.9739 0.8883 0.8883 0.9362 0.9362 0.6443 0.6443 0.5298
0.5298 0.5737 0.5737 0.3634 0.3170 0.3170 0.2819 0.2819 0.1464 0.1818
0.1818 0.1980 0.1551 0.1124 0.0951 0.0951 0.0530 0.0530 0.0660 0.0467
0.0467 0.0205 0.0205 0.0246 0.0246 0.0119 0.0073 0.0000 0.0000 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -258843.80984305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3932.99536675
PAW double counting = 316651.13582629 -314402.44783578
entropy T*S EENTRO = 0.00657560
eigenvalues EBANDS = -209748.63970199
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -201327.35442076 eV
energy without entropy = -201327.36099636 energy(sigma->0) = -201327.35661263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 5634
total energy-change (2. order) : 0.2013284E+06 (-0.4786031E+04)
number of electron 819.0082570 magnetization
augmentation part 58.3689807 magnetization
Broyden mixing:
rms(total) = 0.23834E+02 rms(broyden)= 0.23561E+02
rms(prec ) = 0.24061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4679
3.4703 3.4703 1.8787 0.9748 0.9748 0.9235 0.9235 0.6674 0.6674 0.5703
0.5703 0.3060 0.3060 0.3573 0.3573 0.3577 0.2884 0.2884 0.1994 0.1994
0.1456 0.1810 0.1810 0.1784 0.1553 0.1259 0.0837 0.0837 0.0391 0.0690
0.0455 0.0455 0.0165 0.0165 0.0222 0.0222 0.0102 0.0102 0.0012 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254131.97878094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3598.89109117
PAW double counting = 108230.96747676 -107813.00536453
entropy T*S EENTRO = 0.00863213
eigenvalues EBANDS = -10967.27450145
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1.01374454 eV
energy without entropy = 1.00511241 energy(sigma->0) = 1.01086717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 5037
total energy-change (2. order) :-0.1012343E+04 (-0.8928801E+03)
number of electron 819.0103707 magnetization
augmentation part 58.8956232 magnetization
Broyden mixing:
rms(total) = 0.19801E+02 rms(broyden)= 0.19790E+02
rms(prec ) = 0.20478E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4989
3.4678 3.4678 2.0891 1.2864 1.2864 1.0401 0.7511 0.7511 0.5405 0.5405
0.6790 0.6006 0.6006 0.2909 0.2909 0.4684 0.3449 0.2669 0.2669 0.1501
0.2051 0.2051 0.2448 0.2110 0.2110 0.1226 0.1012 0.1012 0.1023 0.0448
0.0555 0.0396 0.0396 0.0149 0.0149 0.0194 0.0194 0.0105 0.0105 0.0012
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254539.83204660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.12300420
PAW double counting = 113297.32210260 -112782.38171492
entropy T*S EENTRO = 0.01652423
eigenvalues EBANDS = -11638.98235047
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1011.32928956 eV
energy without entropy = -1011.34581379 energy(sigma->0) = -1011.33479763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 5274
total energy-change (2. order) : 0.3703280E+02 (-0.4269965E+03)
number of electron 818.9994508 magnetization
augmentation part 57.1209677 magnetization
Broyden mixing:
rms(total) = 0.76852E+02 rms(broyden)= 0.76852E+02
rms(prec ) = 0.76998E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4842
3.3535 3.3535 1.9486 1.4618 1.1573 1.1573 0.7730 0.7730 0.5209 0.5209
0.6256 0.6256 0.5708 0.3019 0.3019 0.4692 0.3449 0.2568 0.2568 0.1516
0.1343 0.2549 0.1892 0.1892 0.2005 0.2005 0.1375 0.0992 0.0992 0.1053
0.0458 0.0739 0.0403 0.0403 0.0148 0.0148 0.0183 0.0183 0.0101 0.0101
0.0012 0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254868.90880202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3587.52317316
PAW double counting = 118235.71366746 -117730.78250907
entropy T*S EENTRO = -0.10920770
eigenvalues EBANDS = -11281.13800702
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -974.29649378 eV
energy without entropy = -974.18728608 energy(sigma->0) = -974.26009121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 7197
total energy-change (2. order) :-0.3063859E+02 (-0.3213907E+02)
number of electron 818.9995475 magnetization
augmentation part 53.4207793 magnetization
Broyden mixing:
rms(total) = 0.74671E+02 rms(broyden)= 0.74671E+02
rms(prec ) = 0.74832E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4770
3.2800 3.2800 1.7838 1.7838 1.0683 1.0683 0.8042 0.8042 0.5143 0.5143
0.6058 0.6058 0.3401 0.3401 0.4955 0.4955 0.2768 0.3432 0.1516 0.2745
0.2745 0.2070 0.2070 0.2397 0.2397 0.1650 0.1319 0.1319 0.0789 0.0789
0.1066 0.0837 0.0436 0.0406 0.0406 0.0155 0.0155 0.0188 0.0188 0.0102
0.0102 0.0012 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254912.64939063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3589.53005098
PAW double counting = 119166.17160354 -118660.51869839
entropy T*S EENTRO = -0.04883976
eigenvalues EBANDS = -11270.82499660
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1004.93507945 eV
energy without entropy = -1004.88623969 energy(sigma->0) = -1004.91879953
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.1329156E+03 (-0.6435734E+02)
number of electron 818.9998810 magnetization
augmentation part 53.9345945 magnetization
Broyden mixing:
rms(total) = 0.23095E+02 rms(broyden)= 0.23095E+02
rms(prec ) = 0.23804E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3873
2.1346 1.6824 1.6824 1.2832 1.2832 0.7732 0.7732 0.5142 0.5142 0.3701
0.5109 0.4397 0.4397 0.3276 0.3276 0.1810 0.1586 0.2483 0.2483 0.1187
0.1187 0.1963 0.1963 0.1745 0.1745 0.1474 0.1474 0.0856 0.0856 0.0275
0.0208 0.0208 0.0223 0.0223 0.0167 0.0167 0.0073 0.0012 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254886.60372805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3590.24392990
PAW double counting = 119361.46136493 -118856.41359587
entropy T*S EENTRO = 0.00279084
eigenvalues EBANDS = -11429.94658286
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1137.85062971 eV
energy without entropy = -1137.85342055 energy(sigma->0) = -1137.85155999
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) :-0.8009446E+01 (-0.5280969E+02)
number of electron 819.0006838 magnetization
augmentation part 53.5745379 magnetization
Broyden mixing:
rms(total) = 0.75407E+01 rms(broyden)= 0.75384E+01
rms(prec ) = 0.86864E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4115
2.2234 1.7432 1.7432 1.3412 1.3412 1.0021 1.0021 0.5955 0.5955 0.3500
0.5208 0.4024 0.4024 0.4351 0.4351 0.1957 0.3533 0.1580 0.2306 0.2306
0.1610 0.1610 0.2164 0.2164 0.1615 0.1259 0.1259 0.1094 0.1094 0.0469
0.0188 0.0304 0.0207 0.0207 0.0174 0.0090 0.0090 0.0078 0.0002 0.0000
0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254147.50267382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3566.85559198
PAW double counting = 108605.70414690 -108160.61246722
entropy T*S EENTRO = -0.09279605
eigenvalues EBANDS = -12093.61706852
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1145.86007533 eV
energy without entropy = -1145.76727928 energy(sigma->0) = -1145.82914332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 4974
total energy-change (2. order) : 0.9814725E+01 (-0.8443655E+01)
number of electron 819.0000488 magnetization
augmentation part 51.8095084 magnetization
Broyden mixing:
rms(total) = 0.75405E+01 rms(broyden)= 0.75396E+01
rms(prec ) = 0.86503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4242
2.4059 1.7718 1.7718 1.4780 1.4780 1.0542 1.0542 0.5959 0.5959 0.3573
0.4431 0.4431 0.5167 0.4387 0.4387 0.1852 0.3524 0.1578 0.2722 0.2486
0.2486 0.2068 0.2068 0.1469 0.1469 0.1650 0.1650 0.1178 0.0893 0.0893
0.0192 0.0192 0.0317 0.0317 0.0235 0.0235 0.0171 0.0043 0.0021 0.0012
0.0004 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254257.17663469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3573.35690545
PAW double counting = 107646.28924152 -107196.23255516
entropy T*S EENTRO = 0.01220316
eigenvalues EBANDS = -11985.69970236
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1136.04535068 eV
energy without entropy = -1136.05755383 energy(sigma->0) = -1136.04941839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 5388
total energy-change (2. order) :-0.3846843E+01 (-0.2077914E+01)
number of electron 818.9998938 magnetization
augmentation part 51.0702087 magnetization
Broyden mixing:
rms(total) = 0.77446E+01 rms(broyden)= 0.77444E+01
rms(prec ) = 0.87368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4492
2.5413 1.8124 1.8124 1.7081 1.7081 1.2271 0.8642 0.8642 0.3520 0.5813
0.5813 0.4259 0.4259 0.4604 0.4604 0.3814 0.3814 0.3621 0.1615 0.1615
0.2517 0.2517 0.2110 0.2110 0.1878 0.1878 0.1487 0.1487 0.1020 0.1020
0.0365 0.0365 0.0330 0.0249 0.0249 0.0231 0.0231 0.0175 0.0100 0.0084
0.0012 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254349.38558466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3576.44529372
PAW double counting = 107352.15631302 -106891.33754451
entropy T*S EENTRO = 0.05467556
eigenvalues EBANDS = -11911.23053851
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1139.89219397 eV
energy without entropy = -1139.94686953 energy(sigma->0) = -1139.91041916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 5091
total energy-change (2. order) :-0.1175331E+02 (-0.3671998E+00)
number of electron 818.9999624 magnetization
augmentation part 50.5891329 magnetization
Broyden mixing:
rms(total) = 0.80843E+01 rms(broyden)= 0.80837E+01
rms(prec ) = 0.90789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4558
2.5632 1.8195 1.8195 1.8116 1.8116 1.2939 0.9579 0.9579 0.3323 0.5348
0.5348 0.4913 0.4913 0.3884 0.3884 0.3302 0.3302 0.3574 0.2718 0.2718
0.1545 0.1604 0.1604 0.2671 0.2339 0.2339 0.1958 0.1958 0.0910 0.1370
0.1370 0.0871 0.0871 0.0530 0.0187 0.0218 0.0218 0.0105 0.0105 0.0104
0.0062 0.0003 0.0000 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254459.48148039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3577.83452083
PAW double counting = 107298.18510390 -106826.73916738
entropy T*S EENTRO = -0.05237211
eigenvalues EBANDS = -11824.79729913
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1151.64550288 eV
energy without entropy = -1151.59313077 energy(sigma->0) = -1151.62804551
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 5316
total energy-change (2. order) :-0.8600743E+01 (-0.1334232E+01)
number of electron 818.9999936 magnetization
augmentation part 50.7087387 magnetization
Broyden mixing:
rms(total) = 0.84030E+01 rms(broyden)= 0.84027E+01
rms(prec ) = 0.93262E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4681
2.9764 2.1934 2.1934 1.8834 1.0062 1.0062 1.0257 0.9155 0.5504 0.5504
0.2924 0.4994 0.4203 0.3910 0.3910 0.1540 0.2671 0.1816 0.1816 0.2358
0.2358 0.1731 0.1731 0.2071 0.1683 0.1335 0.0909 0.0604 0.0321 0.0256
0.0227 0.0227 0.0229 0.0188 0.0087 0.0069 0.0069 0.0012 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254512.91908346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3579.74665978
PAW double counting = 107219.29057017 -106735.50523895
entropy T*S EENTRO = -0.02296810
eigenvalues EBANDS = -11794.24137689
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1160.24624605 eV
energy without entropy = -1160.22327795 energy(sigma->0) = -1160.23859002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 5379
total energy-change (2. order) : 0.6636234E+00 (-0.1605200E+00)
number of electron 819.0000356 magnetization
augmentation part 50.5736665 magnetization
Broyden mixing:
rms(total) = 0.84904E+01 rms(broyden)= 0.84902E+01
rms(prec ) = 0.93821E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4669
3.2569 2.0996 2.0996 1.9030 1.0889 0.9926 0.9926 0.9382 0.6183 0.6183
0.5386 0.2635 0.3958 0.3958 0.3359 0.1536 0.2448 0.2448 0.2673 0.2252
0.2160 0.2160 0.1425 0.1425 0.1493 0.1206 0.0984 0.0984 0.0709 0.0300
0.0300 0.0255 0.0255 0.0421 0.0221 0.0170 0.0170 0.0060 0.0012 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254518.26432949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3581.36026726
PAW double counting = 107229.63977569 -106741.45024490
entropy T*S EENTRO = 0.00013421
eigenvalues EBANDS = -11794.27341681
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1159.58262263 eV
energy without entropy = -1159.58275684 energy(sigma->0) = -1159.58266737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 5334
total energy-change (2. order) : 0.2954461E+01 (-0.3773091E+00)
number of electron 818.9999648 magnetization
augmentation part 50.5638301 magnetization
Broyden mixing:
rms(total) = 0.84276E+01 rms(broyden)= 0.84274E+01
rms(prec ) = 0.93399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4822
2.8755 2.8755 2.0203 2.0203 1.1935 1.1935 1.0886 0.5984 0.5984 0.6241
0.6241 0.2691 0.3549 0.3549 0.3776 0.3776 0.1557 0.2499 0.2499 0.3110
0.2806 0.2199 0.2199 0.1639 0.1639 0.1753 0.1753 0.1175 0.0756 0.0351
0.0351 0.0343 0.0343 0.0237 0.0237 0.0139 0.0215 0.0175 0.0062 0.0012
0.0000 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254511.50760536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3580.95158919
PAW double counting = 107304.86313446 -106817.96795322
entropy T*S EENTRO = -0.01757712
eigenvalues EBANDS = -11796.35494137
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1156.62816200 eV
energy without entropy = -1156.61058488 energy(sigma->0) = -1156.62230296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) : 0.1275431E+02 (-0.1325351E+00)
number of electron 818.9999800 magnetization
augmentation part 50.5948982 magnetization
Broyden mixing:
rms(total) = 0.81884E+01 rms(broyden)= 0.81883E+01
rms(prec ) = 0.91044E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5013
2.5911 2.5911 2.5444 2.5444 1.2268 1.2268 1.0950 0.7322 0.7322 0.5628
0.5628 0.5421 0.5421 0.2624 0.4036 0.4036 0.3324 0.1565 0.2490 0.2490
0.2654 0.2253 0.2253 0.1540 0.1540 0.1967 0.1718 0.1718 0.1198 0.0751
0.0363 0.0363 0.0384 0.0384 0.0145 0.0181 0.0181 0.0225 0.0170 0.0070
0.0012 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254503.22635852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3580.09354372
PAW double counting = 107615.08019335 -107126.27773122
entropy T*S EENTRO = -0.04374312
eigenvalues EBANDS = -11792.90494906
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1143.87385345 eV
energy without entropy = -1143.83011033 energy(sigma->0) = -1143.85927241
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.4857207E+02 (-0.1373414E+01)
number of electron 819.0000212 magnetization
augmentation part 50.8431935 magnetization
Broyden mixing:
rms(total) = 0.71114E+01 rms(broyden)= 0.71114E+01
rms(prec ) = 0.79966E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5141
2.7456 2.7456 2.5972 2.3235 1.2150 1.2150 0.9789 0.8879 0.8879 0.5657
0.5657 0.6754 0.6754 0.2630 0.1610 0.4278 0.2556 0.2556 0.3812 0.3573
0.3216 0.3216 0.2393 0.2393 0.2070 0.1518 0.1518 0.1704 0.1704 0.1186
0.0471 0.0471 0.0724 0.0354 0.0354 0.0176 0.0216 0.0216 0.0236 0.0173
0.0066 0.0012 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254356.84974719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3575.57030424
PAW double counting = 108357.90723487 -107880.48686947
entropy T*S EENTRO = -0.02565858
eigenvalues EBANDS = -11874.82224147
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1095.30178619 eV
energy without entropy = -1095.27612761 energy(sigma->0) = -1095.29323333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.5217574E+02 (-0.5844771E+01)
number of electron 819.0001583 magnetization
augmentation part 51.0713112 magnetization
Broyden mixing:
rms(total) = 0.56067E+01 rms(broyden)= 0.56036E+01
rms(prec ) = 0.64138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4618
2.5188 2.0241 1.6700 1.6700 1.3680 1.3680 1.0503 0.7672 0.7672 0.5152
0.5152 0.5395 0.4107 0.4107 0.4407 0.2539 0.1576 0.2387 0.2387 0.2589
0.2354 0.1761 0.1761 0.1673 0.1124 0.0757 0.0726 0.0726 0.0316 0.0316
0.0320 0.0320 0.0187 0.0187 0.0141 0.0101 0.0101 0.0012 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254311.16092674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.01711821
PAW double counting = 109439.35882591 -108979.30142725
entropy T*S EENTRO = -0.00341769
eigenvalues EBANDS = -11845.44140523
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1043.12604138 eV
energy without entropy = -1043.12262369 energy(sigma->0) = -1043.12490215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) : 0.2362127E+02 (-0.8208523E+01)
number of electron 819.0001551 magnetization
augmentation part 51.0276960 magnetization
Broyden mixing:
rms(total) = 0.52348E+01 rms(broyden)= 0.52325E+01
rms(prec ) = 0.60022E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4664
2.5194 2.0448 1.7706 1.7706 1.3333 1.3333 1.0705 0.7624 0.7624 0.5149
0.5149 0.2652 0.5297 0.5297 0.4864 0.1605 0.3143 0.3143 0.2513 0.2513
0.2138 0.2138 0.2526 0.2526 0.1716 0.1127 0.0403 0.0403 0.0765 0.0566
0.0566 0.0393 0.0393 0.0160 0.0125 0.0125 0.0130 0.0026 0.0012 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254224.22233914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3567.64457637
PAW double counting = 110234.83903093 -109793.47165527
entropy T*S EENTRO = -0.06607255
eigenvalues EBANDS = -11887.63350735
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1019.50477560 eV
energy without entropy = -1019.43870306 energy(sigma->0) = -1019.48275142
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 5019
total energy-change (2. order) : 0.7572677E+01 (-0.2243891E+01)
number of electron 818.9999376 magnetization
augmentation part 50.9832162 magnetization
Broyden mixing:
rms(total) = 0.48904E+01 rms(broyden)= 0.48897E+01
rms(prec ) = 0.55888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4802
2.5276 2.1228 1.7981 1.7981 1.3239 1.3239 0.7808 0.7808 0.9841 0.8026
0.8026 0.5112 0.5112 0.2578 0.4872 0.4246 0.3458 0.3458 0.1679 0.2469
0.2469 0.1990 0.1990 0.2429 0.2429 0.1656 0.1106 0.0382 0.0382 0.0614
0.0614 0.0686 0.0551 0.0167 0.0346 0.0118 0.0118 0.0122 0.0051 0.0000
0.0012 0.0005
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254362.73994098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3567.76435139
PAW double counting = 110105.05473167 -109664.48107493
entropy T*S EENTRO = -0.03647970
eigenvalues EBANDS = -11740.89887778
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1011.93209892 eV
energy without entropy = -1011.89561922 energy(sigma->0) = -1011.91993902
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 4713
total energy-change (2. order) : 0.1297348E+02 (-0.1163221E+01)
number of electron 818.9999692 magnetization
augmentation part 50.7202942 magnetization
Broyden mixing:
rms(total) = 0.43856E+01 rms(broyden)= 0.43855E+01
rms(prec ) = 0.49410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4887
2.5526 2.2616 1.8741 1.8741 1.3036 1.3036 1.1435 0.8559 0.8559 0.7329
0.7329 0.6357 0.4680 0.4680 0.2431 0.4252 0.3559 0.3559 0.3613 0.1475
0.2453 0.2453 0.2503 0.1874 0.1874 0.1974 0.1974 0.1031 0.1031 0.0603
0.0603 0.0425 0.0425 0.0568 0.0346 0.0154 0.0093 0.0093 0.0121 0.0007
0.0007 0.0012 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254493.71516207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.37451611
PAW double counting = 110215.43244161 -109775.76669631
entropy T*S EENTRO = 0.02541742
eigenvalues EBANDS = -11596.71432501
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -998.95861687 eV
energy without entropy = -998.98403428 energy(sigma->0) = -998.96708934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.3387250E+01 (-0.2223016E+00)
number of electron 818.9999763 magnetization
augmentation part 50.7626417 magnetization
Broyden mixing:
rms(total) = 0.41011E+01 rms(broyden)= 0.41011E+01
rms(prec ) = 0.46676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5033
2.5852 2.1691 1.9809 1.9809 1.3254 1.3254 1.1706 1.0282 1.0282 0.6107
0.6107 0.6942 0.6942 0.4887 0.4887 0.2274 0.1534 0.3702 0.3702 0.3522
0.3522 0.2294 0.2294 0.2815 0.1820 0.1820 0.2503 0.2173 0.0603 0.0603
0.1128 0.0922 0.0467 0.0467 0.0537 0.0367 0.0207 0.0132 0.0132 0.0063
0.0008 0.0012 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254540.34341451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.27405396
PAW double counting = 110114.88554540 -109673.31483193
entropy T*S EENTRO = 0.00527943
eigenvalues EBANDS = -11548.48319045
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -995.57136668 eV
energy without entropy = -995.57664611 energy(sigma->0) = -995.57312649
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 5136
total energy-change (2. order) : 0.1006945E+02 (-0.4675640E+01)
number of electron 818.9999536 magnetization
augmentation part 50.1775520 magnetization
Broyden mixing:
rms(total) = 0.25516E+01 rms(broyden)= 0.25441E+01
rms(prec ) = 0.26938E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4653
2.5385 1.9332 1.9332 1.5195 1.3317 1.1633 1.1633 0.7377 0.6241 0.2590
0.5051 0.5051 0.4477 0.4477 0.4160 0.4160 0.3657 0.2981 0.2981 0.0934
0.2240 0.2240 0.1867 0.1867 0.1497 0.1497 0.0678 0.0678 0.1024 0.0676
0.0676 0.0224 0.0281 0.0281 0.0263 0.0099 0.0034 0.0001 0.0006 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254747.74865779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3568.90704785
PAW double counting = 109892.21734383 -109452.12390820
entropy T*S EENTRO = -0.03173619
eigenvalues EBANDS = -11330.12719520
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -985.50191429 eV
energy without entropy = -985.47017810 energy(sigma->0) = -985.49133556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 4884
total energy-change (2. order) :-0.7803022E+01 (-0.7518936E+01)
number of electron 819.0003303 magnetization
augmentation part 49.2403635 magnetization
Broyden mixing:
rms(total) = 0.34301E+01 rms(broyden)= 0.34268E+01
rms(prec ) = 0.38372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4646
2.5536 1.9452 1.9452 1.4385 1.4385 1.1714 1.1714 0.7321 0.5727 0.5727
0.5811 0.2496 0.4530 0.4530 0.4925 0.3619 0.3619 0.3201 0.3201 0.0832
0.1639 0.1639 0.2168 0.2168 0.2185 0.1714 0.1714 0.0688 0.0688 0.1028
0.0569 0.0569 0.0725 0.0245 0.0252 0.0138 0.0138 0.0001 0.0025 0.0007
0.0013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254931.68481034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.23126190
PAW double counting = 109212.19303513 -108763.38717704
entropy T*S EENTRO = -0.03560592
eigenvalues EBANDS = -11163.02683162
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -993.30493648 eV
energy without entropy = -993.26933056 energy(sigma->0) = -993.29306784
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) : 0.5813458E+01 (-0.1531794E+01)
number of electron 819.0000432 magnetization
augmentation part 49.0873999 magnetization
Broyden mixing:
rms(total) = 0.29086E+01 rms(broyden)= 0.29079E+01
rms(prec ) = 0.32232E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4666
2.5519 1.9288 1.9288 1.6088 1.3794 1.1716 1.1716 0.7117 0.6095 0.6095
0.5866 0.4887 0.4887 0.2497 0.4940 0.3691 0.3691 0.3037 0.3037 0.2904
0.2904 0.1954 0.1954 0.0868 0.2024 0.2024 0.1560 0.1560 0.0707 0.0707
0.1028 0.0509 0.0509 0.0653 0.0299 0.0282 0.0118 0.0118 0.0028 0.0001
0.0014 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254894.19194977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.06809770
PAW double counting = 108893.94679732 -108445.87028871
entropy T*S EENTRO = -0.07829055
eigenvalues EBANDS = -11193.77103606
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -987.49147866 eV
energy without entropy = -987.41318811 energy(sigma->0) = -987.46538181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.1767949E+01 (-0.7895725E+00)
number of electron 818.9999412 magnetization
augmentation part 48.7350483 magnetization
Broyden mixing:
rms(total) = 0.22161E+01 rms(broyden)= 0.22150E+01
rms(prec ) = 0.23574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4651
2.5418 1.9331 1.9331 1.6488 1.3771 1.1663 1.1663 0.7357 0.6119 0.6119
0.5286 0.5286 0.5824 0.2497 0.4822 0.3932 0.3932 0.2895 0.2895 0.2499
0.2499 0.2757 0.2757 0.2718 0.0730 0.0674 0.0674 0.2021 0.1718 0.0887
0.0887 0.1393 0.0953 0.0953 0.0245 0.0410 0.0260 0.0177 0.0121 0.0001
0.0016 0.0016 0.0009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254916.98061105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.57271167
PAW double counting = 108795.93672512 -108345.37992057
entropy T*S EENTRO = -0.02087983
eigenvalues EBANDS = -11172.25674648
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -985.72352974 eV
energy without entropy = -985.70264991 energy(sigma->0) = -985.71656980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 4947
total energy-change (2. order) : 0.1445863E+00 (-0.7039583E+00)
number of electron 818.9999884 magnetization
augmentation part 48.7137466 magnetization
Broyden mixing:
rms(total) = 0.26203E+01 rms(broyden)= 0.26177E+01
rms(prec ) = 0.29257E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4729
2.5422 1.9390 1.9390 1.7154 1.3775 1.1676 1.1676 0.7431 0.7431 0.6180
0.6180 0.5229 0.5229 0.4548 0.4548 0.2521 0.4965 0.4090 0.4090 0.2876
0.2876 0.2222 0.2222 0.2414 0.2414 0.1009 0.1520 0.1520 0.1698 0.1698
0.1079 0.0721 0.0721 0.0504 0.0504 0.0257 0.0350 0.0188 0.0188 0.0001
0.0009 0.0016 0.0016 0.0114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254942.66897326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.32225223
PAW double counting = 108480.52556101 -108028.04168259
entropy T*S EENTRO = -0.04411373
eigenvalues EBANDS = -11148.07717856
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -985.57894349 eV
energy without entropy = -985.53482976 energy(sigma->0) = -985.56423891
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 5172
total energy-change (2. order) :-0.8491765E+00 (-0.1677592E+01)
number of electron 818.9999443 magnetization
augmentation part 48.5167960 magnetization
Broyden mixing:
rms(total) = 0.24336E+01 rms(broyden)= 0.24319E+01
rms(prec ) = 0.26573E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4823
2.5324 1.7969 1.7969 1.7046 1.4139 1.0495 1.0495 0.8496 0.8496 0.7155
0.4491 0.4491 0.4868 0.3663 0.3663 0.3634 0.3634 0.2410 0.2410 0.3400
0.1395 0.1395 0.2748 0.2257 0.2257 0.1764 0.1764 0.1501 0.1501 0.0495
0.0495 0.0518 0.0261 0.0113 0.0063 0.0063 0.0036 0.0036 0.0011 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254985.11204820
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.64809615
PAW double counting = 108485.04714366 -108032.25511688
entropy T*S EENTRO = -0.01786802
eigenvalues EBANDS = -11107.14351811
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -986.42811999 eV
energy without entropy = -986.41025198 energy(sigma->0) = -986.42216399
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 5262
total energy-change (2. order) : 0.2337216E+01 (-0.1750500E+01)
number of electron 818.9999752 magnetization
augmentation part 48.7863222 magnetization
Broyden mixing:
rms(total) = 0.14699E+01 rms(broyden)= 0.14650E+01
rms(prec ) = 0.15400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5018
2.5435 1.9218 1.9218 1.6624 1.6624 1.0677 1.0677 0.9202 0.8000 0.8000
0.7104 0.4347 0.4347 0.4869 0.3953 0.3953 0.2234 0.2234 0.1352 0.1352
0.3276 0.3276 0.3402 0.2934 0.2349 0.2349 0.1675 0.1675 0.1647 0.1647
0.0554 0.0554 0.0319 0.0319 0.0110 0.0072 0.0072 0.0032 0.0032 0.0010
0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254988.03753460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.79031304
PAW double counting = 108276.23441697 -107816.69850870
entropy T*S EENTRO = -0.02997417
eigenvalues EBANDS = -11108.75480745
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.09090351 eV
energy without entropy = -984.06092934 energy(sigma->0) = -984.08091212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 5028
total energy-change (2. order) :-0.4407347E+00 (-0.1009454E+00)
number of electron 818.9999549 magnetization
augmentation part 48.6812298 magnetization
Broyden mixing:
rms(total) = 0.14514E+01 rms(broyden)= 0.14511E+01
rms(prec ) = 0.15365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
2.5376 2.2014 1.8311 1.7339 1.7339 1.0706 1.0706 1.0425 1.0425 0.7883
0.7883 0.7127 0.4423 0.4423 0.4772 0.3920 0.3920 0.2213 0.2213 0.1336
0.1336 0.3331 0.3331 0.3361 0.2865 0.2355 0.2355 0.1761 0.1761 0.1612
0.1612 0.0531 0.0531 0.0336 0.0336 0.0110 0.0064 0.0064 0.0036 0.0036
0.0010 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255036.83242188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.21662013
PAW double counting = 107989.06881375 -107524.55636525
entropy T*S EENTRO = 0.01092944
eigenvalues EBANDS = -11065.84440576
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.53163816 eV
energy without entropy = -984.54256760 energy(sigma->0) = -984.53528131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 5163
total energy-change (2. order) : 0.4987824E+00 (-0.2632780E+00)
number of electron 818.9999880 magnetization
augmentation part 49.2061949 magnetization
Broyden mixing:
rms(total) = 0.13704E+01 rms(broyden)= 0.13699E+01
rms(prec ) = 0.14786E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5283
2.5699 1.9288 1.9288 1.7415 1.7415 1.2113 1.2113 1.1090 1.1090 0.7645
0.7645 0.7318 0.4439 0.4439 0.5106 0.4146 0.4146 0.3755 0.3755 0.3665
0.1428 0.1428 0.2072 0.2072 0.2722 0.2722 0.2335 0.2335 0.1765 0.1765
0.1429 0.1429 0.0592 0.0592 0.0290 0.0290 0.0112 0.0061 0.0061 0.0037
0.0037 0.0011 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254976.86722989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.00433407
PAW double counting = 107910.49269859 -107445.40097722
entropy T*S EENTRO = -0.02599357
eigenvalues EBANDS = -11125.64087918
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.03285580 eV
energy without entropy = -984.00686223 energy(sigma->0) = -984.02419127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 4911
total energy-change (2. order) : 0.3161569E+00 (-0.1175140E+00)
number of electron 818.9999814 magnetization
augmentation part 48.8796431 magnetization
Broyden mixing:
rms(total) = 0.12828E+01 rms(broyden)= 0.12826E+01
rms(prec ) = 0.13545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5316
2.5614 1.9248 1.9248 1.8245 1.4890 1.2293 1.2293 1.1711 1.1711 0.7818
0.7818 0.7544 0.7544 0.5230 0.4213 0.4213 0.4120 0.4120 0.3907 0.3436
0.3436 0.2335 0.2335 0.2883 0.1124 0.1124 0.2281 0.2281 0.1915 0.1915
0.2097 0.1398 0.1398 0.0503 0.0503 0.0407 0.0407 0.0116 0.0050 0.0050
0.0086 0.0032 0.0011 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254986.82684547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97909403
PAW double counting = 108009.89202750 -107546.89426149
entropy T*S EENTRO = -0.04198002
eigenvalues EBANDS = -11113.22992489
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983.71669893 eV
energy without entropy = -983.67471891 energy(sigma->0) = -983.70270559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 5667
total energy-change (2. order) : 0.4426037E+00 (-0.1915495E-01)
number of electron 818.9999784 magnetization
augmentation part 48.9953378 magnetization
Broyden mixing:
rms(total) = 0.12030E+01 rms(broyden)= 0.12029E+01
rms(prec ) = 0.12660E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5872
2.5534 2.0824 1.9059 1.6427 1.6427 1.3850 1.3850 1.1274 0.9717 0.9717
0.7517 0.7517 0.7901 0.7901 0.6073 0.4114 0.4114 0.4023 0.4023 0.3337
0.3337 0.3649 0.2746 0.2317 0.2317 0.1592 0.1592 0.0702 0.1226 0.0675
0.0400 0.0400 0.0199 0.0199 0.0151 0.0151 0.0012 0.0004 0.0002 0.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254973.19029339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.81707824
PAW double counting = 107996.53672601 -107533.69126756
entropy T*S EENTRO = -0.05604739
eigenvalues EBANDS = -11126.09548255
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983.27409523 eV
energy without entropy = -983.21804784 energy(sigma->0) = -983.25541277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
eigenvalue-minimisations : 5217
total energy-change (2. order) : 0.5953294E-01 (-0.9569958E+00)
number of electron 818.9999687 magnetization
augmentation part 49.2480210 magnetization
Broyden mixing:
rms(total) = 0.14113E+01 rms(broyden)= 0.14103E+01
rms(prec ) = 0.16279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5867
2.5451 2.1315 1.8949 1.6508 1.6508 1.4177 1.4177 1.1181 0.9465 0.9465
0.7512 0.7512 0.7933 0.7933 0.4346 0.4346 0.5588 0.4817 0.4130 0.4130
0.3337 0.3337 0.3680 0.2860 0.2218 0.2218 0.1676 0.1676 0.0730 0.1137
0.0801 0.0293 0.0293 0.0176 0.0176 0.0277 0.0195 0.0012 0.0004 0.0003
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254930.38566252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.34947605
PAW double counting = 108105.95789071 -107646.40189681
entropy T*S EENTRO = 0.00769492
eigenvalues EBANDS = -11165.14725605
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -983.21456229 eV
energy without entropy = -983.22225721 energy(sigma->0) = -983.21712726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 87) ---------------------------------------
eigenvalue-minimisations : 4857
total energy-change (2. order) : 0.5607731E+00 (-0.5468947E+00)
number of electron 818.9999734 magnetization
augmentation part 49.1473786 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11854E+01
rms(prec ) = 0.12703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5927
2.5137 2.1538 1.8939 1.6648 1.6648 1.4949 1.4949 1.1141 0.9122 0.9122
0.8772 0.8772 0.7596 0.7596 0.7082 0.4613 0.4613 0.4779 0.4779 0.3823
0.3823 0.3387 0.3387 0.3669 0.2910 0.2436 0.0702 0.1773 0.1332 0.1332
0.1363 0.0603 0.0422 0.0422 0.0155 0.0155 0.0209 0.0209 0.0012 0.0005
0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254927.58209723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.29870068
PAW double counting = 108049.38058853 -107589.41049566
entropy T*S EENTRO = 0.02099391
eigenvalues EBANDS = -11167.76667077
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.65378914 eV
energy without entropy = -982.67478305 energy(sigma->0) = -982.66078711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 88) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.2001561E-01 (-0.2231715E+00)
number of electron 818.9999868 magnetization
augmentation part 49.0481773 magnetization
Broyden mixing:
rms(total) = 0.99454E+00 rms(broyden)= 0.99375E+00
rms(prec ) = 0.10532E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6057
2.4896 2.1086 1.8919 1.7219 1.7219 1.5616 1.5616 1.0035 1.0035 1.1075
0.9767 0.8684 0.8684 0.7392 0.7392 0.6008 0.4207 0.4207 0.4787 0.4787
0.3772 0.3772 0.3433 0.3433 0.3747 0.3169 0.2421 0.0757 0.1684 0.1684
0.1336 0.1336 0.0663 0.0431 0.0431 0.0200 0.0200 0.0153 0.0153 0.0007
0.0012 0.0005 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254952.35690913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.36680460
PAW double counting = 108113.71042046 -107650.61181437
entropy T*S EENTRO = 0.03259077
eigenvalues EBANDS = -11146.18005727
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.63377353 eV
energy without entropy = -982.66636430 energy(sigma->0) = -982.64463712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 89) ---------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) :-0.1577082E+01 (-0.1524911E+01)
number of electron 819.0000236 magnetization
augmentation part 48.7903102 magnetization
Broyden mixing:
rms(total) = 0.26329E+01 rms(broyden)= 0.26284E+01
rms(prec ) = 0.31812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6061
2.4443 2.3722 1.9068 1.6216 1.6216 1.4904 1.4904 1.0696 1.0696 1.1294
0.9274 0.9274 0.9030 0.7367 0.7367 0.6567 0.6567 0.4138 0.4138 0.4778
0.4778 0.3442 0.3442 0.3870 0.3870 0.2879 0.2485 0.2167 0.2167 0.0735
0.1460 0.1460 0.1419 0.0594 0.0234 0.0234 0.0236 0.0236 0.0142 0.0142
0.0012 0.0005 0.0003 0.0008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254976.67740217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.15854563
PAW double counting = 107944.02740589 -107481.58551631
entropy T*S EENTRO = -0.11473471
eigenvalues EBANDS = -11122.42434491
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -984.21085518 eV
energy without entropy = -984.09612047 energy(sigma->0) = -984.17261028
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 90) ---------------------------------------
eigenvalue-minimisations : 5019
total energy-change (2. order) : 0.1390093E+01 (-0.4912336E+00)
number of electron 818.9999661 magnetization
augmentation part 48.9326342 magnetization
Broyden mixing:
rms(total) = 0.18578E+01 rms(broyden)= 0.18564E+01
rms(prec ) = 0.21229E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
2.4651 2.2946 1.9208 1.5104 1.5104 1.6391 1.5187 1.4135 0.9885 0.9885
0.8679 0.8679 0.6734 0.6734 0.7411 0.6468 0.6468 0.4147 0.4147 0.4499
0.4499 0.4756 0.3525 0.2872 0.2872 0.2537 0.2537 0.1685 0.1685 0.1087
0.1087 0.0658 0.0658 0.0177 0.0177 0.0251 0.0251 0.0120 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -254977.08621726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.38077508
PAW double counting = 107953.46462257 -107490.45274993
entropy T*S EENTRO = -0.08269412
eigenvalues EBANDS = -11121.44969036
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.82076262 eV
energy without entropy = -982.73806850 energy(sigma->0) = -982.79319791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 91) ---------------------------------------
eigenvalue-minimisations : 5280
total energy-change (2. order) : 0.7147772E+00 (-0.3517051E+00)
number of electron 818.9999831 magnetization
augmentation part 49.0127801 magnetization
Broyden mixing:
rms(total) = 0.10801E+01 rms(broyden)= 0.10764E+01
rms(prec ) = 0.11901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6667
2.4615 2.3071 1.7570 1.7570 1.7897 1.7081 1.4478 1.3000 0.9814 0.9814
1.0273 0.9779 0.9779 0.6771 0.6771 0.7596 0.6623 0.6623 0.4306 0.4306
0.4371 0.4371 0.4581 0.3279 0.3279 0.3214 0.2387 0.2387 0.1636 0.1636
0.1122 0.1122 0.0603 0.0603 0.0178 0.0178 0.0270 0.0270 0.0114 0.0012
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255010.49546746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.73841231
PAW double counting = 107940.17911617 -107477.30050657
entropy T*S EENTRO = 0.02667463
eigenvalues EBANDS = -11087.65940591
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.10598542 eV
energy without entropy = -982.13266005 energy(sigma->0) = -982.11487697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 92) ---------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) :-0.1529884E+00 (-0.5456089E+00)
number of electron 818.9999897 magnetization
augmentation part 48.8146671 magnetization
Broyden mixing:
rms(total) = 0.11866E+01 rms(broyden)= 0.11804E+01
rms(prec ) = 0.13590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6717
2.3735 2.3735 2.0832 1.6972 1.6972 1.7050 1.7050 1.3718 1.0524 1.0524
0.9900 0.9900 0.7406 0.7406 0.7068 0.6609 0.6609 0.6066 0.6066 0.4112
0.4112 0.5306 0.4142 0.4142 0.3580 0.3580 0.2754 0.2318 0.2318 0.1554
0.1554 0.1420 0.0862 0.0862 0.0170 0.0170 0.0377 0.0260 0.0260 0.0124
0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255085.08385186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.13481802
PAW double counting = 107635.86605318 -107172.96144901
entropy T*S EENTRO = -0.08992058
eigenvalues EBANDS = -11013.52981494
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.25897380 eV
energy without entropy = -982.16905321 energy(sigma->0) = -982.22900027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 93) ---------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) : 0.2951528E+00 (-0.1527162E+00)
number of electron 818.9999819 magnetization
augmentation part 48.8065360 magnetization
Broyden mixing:
rms(total) = 0.82150E+00 rms(broyden)= 0.82033E+00
rms(prec ) = 0.92146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6827
2.4337 2.1694 2.1694 2.1025 1.6715 1.6715 1.6456 1.3511 1.0430 1.0430
1.0630 0.9454 0.9454 0.7202 0.7202 0.7373 0.6980 0.6980 0.5674 0.5674
0.4076 0.4076 0.5262 0.4090 0.4090 0.3724 0.3724 0.2823 0.2250 0.2250
0.1805 0.1424 0.1424 0.0813 0.0506 0.0506 0.0180 0.0180 0.0308 0.0308
0.0120 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255105.13313217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.11901400
PAW double counting = 107605.57373912 -107142.58980008
entropy T*S EENTRO = -0.13613772
eigenvalues EBANDS = -10993.20269554
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.96382097 eV
energy without entropy = -981.82768326 energy(sigma->0) = -981.91844173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 94) ---------------------------------------
eigenvalue-minimisations : 5163
total energy-change (2. order) :-0.3473248E+00 (-0.1510711E+00)
number of electron 818.9999811 magnetization
augmentation part 48.6986407 magnetization
Broyden mixing:
rms(total) = 0.13758E+01 rms(broyden)= 0.13740E+01
rms(prec ) = 0.15930E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6873
2.4338 2.2636 2.2636 2.0757 1.7380 1.7380 1.7053 1.3485 1.0338 1.0338
1.0138 0.9592 0.9592 0.7978 0.7978 0.7268 0.6254 0.6254 0.6537 0.6537
0.5324 0.4010 0.4010 0.4610 0.4339 0.4339 0.3341 0.3341 0.2269 0.2269
0.2244 0.1528 0.1528 0.1604 0.0925 0.0925 0.0173 0.0173 0.0333 0.0258
0.0258 0.0122 0.0012 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255132.42447441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.26863963
PAW double counting = 107462.80911506 -106999.46786936
entropy T*S EENTRO = -0.17546868
eigenvalues EBANDS = -10966.72627946
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.31114582 eV
energy without entropy = -982.13567714 energy(sigma->0) = -982.25265626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 95) ---------------------------------------
eigenvalue-minimisations : 5334
total energy-change (2. order) : 0.3916035E+00 (-0.3208363E-01)
number of electron 818.9999717 magnetization
augmentation part 48.7379722 magnetization
Broyden mixing:
rms(total) = 0.85020E+00 rms(broyden)= 0.84916E+00
rms(prec ) = 0.97241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.5158 2.2929 2.2510 1.9064 1.9064 1.7657 1.7657 1.1434 1.1434 0.9894
0.9894 0.8909 0.8909 0.8605 0.8605 0.6950 0.6950 0.6345 0.6345 0.5175
0.5175 0.3593 0.3593 0.4769 0.4333 0.4333 0.3855 0.3219 0.2174 0.2174
0.0001 0.0143 0.0143 0.0338 0.1878 0.1878 0.0728 0.1372 0.1372 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255133.00097545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.34493261
PAW double counting = 107482.49123868 -107019.15092484
entropy T*S EENTRO = -0.15147153
eigenvalues EBANDS = -10965.85753323
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.91954236 eV
energy without entropy = -981.76807083 energy(sigma->0) = -981.86905185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 96) ---------------------------------------
eigenvalue-minimisations : 5397
total energy-change (2. order) :-0.1308302E+00 (-0.2028055E+00)
number of electron 818.9999759 magnetization
augmentation part 48.8731656 magnetization
Broyden mixing:
rms(total) = 0.10855E+01 rms(broyden)= 0.10841E+01
rms(prec ) = 0.12031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.5276 2.2296 2.2296 1.9792 1.9792 1.7723 1.7723 1.1044 1.1044 1.0641
1.0641 0.9206 0.9206 0.8979 0.8979 0.7098 0.7098 0.6863 0.6863 0.5908
0.5908 0.4813 0.4813 0.3497 0.3497 0.4166 0.4166 0.4163 0.3328 0.2251
0.2251 0.0007 0.0137 0.0137 0.0336 0.0728 0.1452 0.1452 0.1667 0.1667
0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255084.00189922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.16557008
PAW double counting = 107438.16866360 -106974.42670688
entropy T*S EENTRO = -0.02437295
eigenvalues EBANDS = -11015.33681859
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.05037255 eV
energy without entropy = -982.02599960 energy(sigma->0) = -982.04224823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 97) ---------------------------------------
eigenvalue-minimisations : 4965
total energy-change (2. order) : 0.2960863E+00 (-0.2188071E+00)
number of electron 818.9999829 magnetization
augmentation part 48.8445886 magnetization
Broyden mixing:
rms(total) = 0.41578E+00 rms(broyden)= 0.40577E+00
rms(prec ) = 0.42019E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7718
2.5369 2.2639 2.1535 2.0665 2.0665 1.7462 1.7462 1.6403 1.2337 1.0555
0.9858 0.9858 0.8935 0.8935 0.8788 0.8788 0.6643 0.6643 0.6802 0.6802
0.3697 0.3697 0.5179 0.5179 0.5113 0.4358 0.4358 0.3973 0.3973 0.0003
0.0145 0.0145 0.2377 0.2377 0.3272 0.0371 0.0710 0.1463 0.1463 0.1619
0.1619 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255097.78442389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.18966607
PAW double counting = 107449.92151952 -106986.55820152
entropy T*S EENTRO = -0.01541745
eigenvalues EBANDS = -11000.91262035
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.75428621 eV
energy without entropy = -981.73886877 energy(sigma->0) = -981.74914706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 98) ---------------------------------------
eigenvalue-minimisations : 5073
total energy-change (2. order) :-0.1478687E+00 (-0.4365251E-01)
number of electron 818.9999785 magnetization
augmentation part 48.9720618 magnetization
Broyden mixing:
rms(total) = 0.47790E+00 rms(broyden)= 0.47591E+00
rms(prec ) = 0.51395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7874
2.5535 2.2710 2.1204 2.1204 2.0735 1.7525 1.7525 1.8107 1.2432 1.1102
1.1102 0.9619 0.9619 0.8878 0.8878 0.9444 0.8660 0.7102 0.7102 0.6711
0.6711 0.3603 0.3603 0.5197 0.5197 0.4323 0.4323 0.4294 0.4294 0.4636
0.3293 0.0003 0.0141 0.0141 0.2245 0.2245 0.0366 0.0693 0.1541 0.1541
0.1535 0.1535 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255077.86897358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97429459
PAW double counting = 107466.03109262 -107002.55351645
entropy T*S EENTRO = 0.03950155
eigenvalues EBANDS = -11020.92974500
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.90215486 eV
energy without entropy = -981.94165642 energy(sigma->0) = -981.91532205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 99) ---------------------------------------
eigenvalue-minimisations : 5532
total energy-change (2. order) : 0.2016132E-01 (-0.8927662E-02)
number of electron 818.9999855 magnetization
augmentation part 48.9478029 magnetization
Broyden mixing:
rms(total) = 0.44364E+00 rms(broyden)= 0.44349E+00
rms(prec ) = 0.47577E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
2.6237 2.2551 2.1695 2.1451 2.0089 2.0089 1.8330 1.8330 1.2367 1.2367
1.2506 0.9253 0.9253 0.9631 0.9631 0.9884 0.7543 0.7543 0.8122 0.6515
0.6515 0.6691 0.3716 0.3716 0.5151 0.5151 0.5314 0.4617 0.4190 0.4190
0.0004 0.0141 0.0141 0.0385 0.0715 0.2192 0.2192 0.1478 0.1478 0.1640
0.1640 0.1940 0.3634 0.3182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255079.82432277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96792016
PAW double counting = 107483.03436870 -107019.18312016
entropy T*S EENTRO = 0.04957504
eigenvalues EBANDS = -11019.33160592
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.88199355 eV
energy without entropy = -981.93156858 energy(sigma->0) = -981.89851856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 100) ---------------------------------------
eigenvalue-minimisations : 5244
total energy-change (2. order) : 0.4253428E-03 (-0.8190724E-02)
number of electron 818.9999775 magnetization
augmentation part 48.9020352 magnetization
Broyden mixing:
rms(total) = 0.40637E+00 rms(broyden)= 0.40629E+00
rms(prec ) = 0.43496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
2.5066 2.3529 2.2999 2.1367 2.0563 2.0563 1.9356 1.9356 1.2886 1.2886
1.0177 1.0177 0.9004 0.9004 0.9582 0.9582 0.8194 0.8194 0.8107 0.8107
0.7073 0.3583 0.3583 0.4353 0.4353 0.4802 0.4802 0.4431 0.4431 0.0260
0.0440 0.1030 0.1030 0.3551 0.3140 0.1912 0.1912 0.2153 0.2153 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255081.68982565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97038015
PAW double counting = 107474.80202552 -107010.47364644
entropy T*S EENTRO = 0.05025749
eigenvalues EBANDS = -11017.94595068
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.88156821 eV
energy without entropy = -981.93182570 energy(sigma->0) = -981.89832070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 101) ---------------------------------------
eigenvalue-minimisations : 5370
total energy-change (2. order) :-0.4249048E+00 (-0.4653638E+00)
number of electron 818.9999930 magnetization
augmentation part 48.8252442 magnetization
Broyden mixing:
rms(total) = 0.14045E+01 rms(broyden)= 0.13999E+01
rms(prec ) = 0.16209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
2.4905 2.3465 2.3465 2.1447 2.0662 2.0662 1.9329 1.9329 1.2777 1.2777
1.1776 1.0013 1.0013 0.9123 0.9123 0.9434 0.9434 0.8175 0.8175 0.7764
0.7764 0.7077 0.3615 0.3615 0.0252 0.0436 0.4266 0.4266 0.1023 0.1023
0.1854 0.1854 0.2342 0.2342 0.1965 0.2189 0.4754 0.4754 0.4088 0.4088
0.4762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255069.58853604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.90242071
PAW double counting = 107335.73282560 -106872.38882642
entropy T*S EENTRO = -0.01663464
eigenvalues EBANDS = -11029.35291366
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.30647305 eV
energy without entropy = -982.28983841 energy(sigma->0) = -982.30092817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 102) ---------------------------------------
eigenvalue-minimisations : 5199
total energy-change (2. order) : 0.3561133E+00 (-0.6437818E-01)
number of electron 818.9999822 magnetization
augmentation part 48.8322792 magnetization
Broyden mixing:
rms(total) = 0.97262E+00 rms(broyden)= 0.97150E+00
rms(prec ) = 0.11475E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8912
2.4828 2.3623 2.3623 2.0198 2.0198 2.1924 2.0565 2.0565 1.7215 1.2121
1.2121 1.0235 1.0235 1.0815 0.8907 0.8907 0.9056 0.9056 0.8140 0.8140
0.6256 0.6256 0.7181 0.6621 0.3615 0.3615 0.4298 0.4298 0.4477 0.4245
0.4245 0.0242 0.0521 0.3533 0.1075 0.1075 0.1877 0.1877 0.2270 0.2270
0.1992 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255077.49264000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.95542095
PAW double counting = 107308.10386756 -106844.37116881
entropy T*S EENTRO = -0.15115042
eigenvalues EBANDS = -11021.39988041
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.95035974 eV
energy without entropy = -981.79920932 energy(sigma->0) = -981.89997626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 103) ---------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) :-0.1823474E+00 (-0.1393352E+00)
number of electron 818.9999900 magnetization
augmentation part 48.8300481 magnetization
Broyden mixing:
rms(total) = 0.13558E+01 rms(broyden)= 0.13536E+01
rms(prec ) = 0.15790E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
2.4776 2.3829 2.3829 1.9980 1.9980 2.2578 2.1481 1.9549 1.9549 1.4362
1.1238 1.1238 0.9193 0.9193 0.9903 0.9903 0.9323 0.9323 0.7952 0.7952
0.7259 0.7259 0.7554 0.7061 0.5022 0.5022 0.3620 0.3620 0.0299 0.0330
0.0813 0.3703 0.3703 0.1158 0.2069 0.2069 0.1990 0.1990 0.2415 0.2415
0.4368 0.4368 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.70823850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97700127
PAW double counting = 107242.84788737 -106779.49397208
entropy T*S EENTRO = -0.13844055
eigenvalues EBANDS = -11033.02213606
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -982.13270715 eV
energy without entropy = -981.99426659 energy(sigma->0) = -982.08656030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 104) ---------------------------------------
eigenvalue-minimisations : 5514
total energy-change (2. order) : 0.2403181E+00 (-0.3593925E-01)
number of electron 818.9999786 magnetization
augmentation part 48.8580271 magnetization
Broyden mixing:
rms(total) = 0.95008E+00 rms(broyden)= 0.94894E+00
rms(prec ) = 0.11335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9063
2.5188 2.4443 2.1889 2.1889 2.2950 2.2218 1.9833 1.9833 1.8395 1.3581
1.3581 0.9852 0.9852 1.0632 1.0632 0.9993 0.9993 0.7899 0.7899 0.7732
0.7732 0.7896 0.7896 0.6911 0.6024 0.6024 0.3641 0.3641 0.5702 0.0258
0.0329 0.1013 0.1013 0.3803 0.3803 0.2124 0.2124 0.1798 0.1994 0.2580
0.2580 0.4333 0.3644 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255067.86145323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.01464587
PAW double counting = 107219.16363004 -106755.82248133
entropy T*S EENTRO = -0.12688482
eigenvalues EBANDS = -11030.66503702
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.89238908 eV
energy without entropy = -981.76550425 energy(sigma->0) = -981.85009413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 105) ---------------------------------------
eigenvalue-minimisations : 5109
total energy-change (2. order) : 0.4879117E-01 (-0.3189881E-01)
number of electron 818.9999762 magnetization
augmentation part 48.8846017 magnetization
Broyden mixing:
rms(total) = 0.59163E+00 rms(broyden)= 0.58967E+00
rms(prec ) = 0.70313E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9022
2.4926 2.4077 2.3108 2.3108 2.1486 1.7136 1.7136 1.7551 1.7551 1.4380
1.1112 1.1112 0.8181 0.8181 0.9415 0.9415 0.7985 0.7985 0.8246 0.8246
0.8443 0.6928 0.6928 0.0289 0.4338 0.4338 0.2914 0.2914 0.0734 0.1448
0.1448 0.2852 0.2852 0.1873 0.2401 0.2401 0.3017 0.4586 0.4586 0.5235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255067.76321772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3570.01136963
PAW double counting = 107200.37912215 -106736.68119279
entropy T*S EENTRO = -0.09298319
eigenvalues EBANDS = -11031.10188739
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.84359790 eV
energy without entropy = -981.75061471 energy(sigma->0) = -981.81260351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 106) ---------------------------------------
eigenvalue-minimisations : 5316
total energy-change (2. order) :-0.3766317E-01 (-0.1180910E+00)
number of electron 818.9999671 magnetization
augmentation part 48.9924220 magnetization
Broyden mixing:
rms(total) = 0.44496E+00 rms(broyden)= 0.44145E+00
rms(prec ) = 0.49007E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9167
2.4839 2.4232 2.3600 2.3600 2.1503 1.8739 1.8739 1.8638 1.4334 1.4334
1.3291 1.0359 1.0359 1.0719 0.8351 0.8351 0.7820 0.7820 0.7187 0.7187
0.9367 0.7946 0.7946 0.6666 0.6666 0.3727 0.3727 0.0310 0.0758 0.1210
0.1210 0.2382 0.2382 0.4654 0.4654 0.4713 0.2032 0.2254 0.2375 0.3437
0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255057.43914852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96318056
PAW double counting = 107201.37358076 -106736.27127119
entropy T*S EENTRO = 0.00229213
eigenvalues EBANDS = -11042.91508621
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.88126107 eV
energy without entropy = -981.88355320 energy(sigma->0) = -981.88202511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 107) ---------------------------------------
eigenvalue-minimisations : 5325
total energy-change (2. order) : 0.2051656E-01 (-0.1470752E-01)
number of electron 818.9999773 magnetization
augmentation part 48.9851003 magnetization
Broyden mixing:
rms(total) = 0.34243E+00 rms(broyden)= 0.34144E+00
rms(prec ) = 0.37943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9220
2.4817 2.4244 2.3743 2.3743 2.1847 1.7813 1.7813 1.7406 1.5799 1.5799
1.4231 1.1675 1.1675 1.1169 0.8649 0.8649 0.7798 0.7798 0.7305 0.7305
0.8426 0.8426 0.8365 0.6690 0.6690 0.5036 0.5036 0.5014 0.5014 0.3409
0.3409 0.0288 0.2789 0.2789 0.0710 0.1341 0.1341 0.2061 0.2061 0.3126
0.3126 0.2810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255059.32991270
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.98830238
PAW double counting = 107191.11581262 -106726.07566498
entropy T*S EENTRO = 0.04818797
eigenvalues EBANDS = -11041.01266120
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.86074451 eV
energy without entropy = -981.90893248 energy(sigma->0) = -981.87680717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 108) ---------------------------------------
eigenvalue-minimisations : 5154
total energy-change (2. order) : 0.8129571E-02 (-0.4548068E-02)
number of electron 818.9999786 magnetization
augmentation part 48.9746098 magnetization
Broyden mixing:
rms(total) = 0.36726E+00 rms(broyden)= 0.36711E+00
rms(prec ) = 0.40996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9358
2.5006 2.5006 2.4124 2.3122 2.1511 1.8602 1.8602 1.8192 1.8192 1.4757
1.4757 1.4163 1.1527 1.1527 0.9053 0.9053 0.7699 0.7699 0.8908 0.8908
0.7468 0.7468 0.6474 0.6474 0.7132 0.6741 0.6741 0.3237 0.3237 0.0267
0.4246 0.4246 0.4749 0.3793 0.3793 0.0671 0.1346 0.1346 0.2758 0.2758
0.2080 0.2080 0.2904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255059.24561709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96515551
PAW double counting = 107177.97998713 -106713.05738515
entropy T*S EENTRO = 0.02401302
eigenvalues EBANDS = -11040.92395975
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.85261494 eV
energy without entropy = -981.87662795 energy(sigma->0) = -981.86061928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 109) ---------------------------------------
eigenvalue-minimisations : 5469
total energy-change (2. order) : 0.1084408E-01 (-0.2817357E-02)
number of electron 818.9999779 magnetization
augmentation part 48.9817128 magnetization
Broyden mixing:
rms(total) = 0.37073E+00 rms(broyden)= 0.37069E+00
rms(prec ) = 0.41662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9534
2.5658 2.1089 2.1089 2.4756 2.4258 2.3133 2.1494 1.8420 1.8420 1.4934
1.4934 1.4110 1.1635 1.1635 0.8121 0.8121 0.9213 0.9213 0.9072 0.9072
0.8117 0.8117 0.7433 0.7433 0.0329 0.0552 0.3469 0.3469 0.4922 0.4922
0.1365 0.1365 0.2159 0.2159 0.1886 0.2047 0.6536 0.6536 0.6617 0.4806
0.4806 0.5446 0.2947 0.3684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255057.27985706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.94600643
PAW double counting = 107165.90942693 -106700.99637014
entropy T*S EENTRO = 0.01663115
eigenvalues EBANDS = -11042.84279957
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.84177086 eV
energy without entropy = -981.85840201 energy(sigma->0) = -981.84731458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 110) ---------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.3052353E-01 (-0.5411930E-02)
number of electron 818.9999819 magnetization
augmentation part 48.9649100 magnetization
Broyden mixing:
rms(total) = 0.26190E+00 rms(broyden)= 0.26170E+00
rms(prec ) = 0.29155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9721
2.5453 2.3835 2.3562 2.3562 2.0199 2.0199 2.1076 1.9769 1.6501 1.2813
1.2813 1.3081 1.3081 1.1590 0.9973 0.9973 0.7593 0.7593 0.8612 0.7730
0.7730 0.5791 0.5791 0.7016 0.7016 0.5766 0.5766 0.0339 0.0645 0.1324
0.1324 0.2058 0.2058 0.3234 0.3234 0.5407 0.4493 0.3436 0.3436 0.3961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255056.19266998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.93501358
PAW double counting = 107157.06120163 -106692.09579432
entropy T*S EENTRO = -0.01170357
eigenvalues EBANDS = -11043.91248608
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81124733 eV
energy without entropy = -981.79954376 energy(sigma->0) = -981.80734614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 111) ---------------------------------------
eigenvalue-minimisations : 5730
total energy-change (2. order) : 0.8219114E-02 (-0.1287704E-01)
number of electron 818.9999832 magnetization
augmentation part 48.9576758 magnetization
Broyden mixing:
rms(total) = 0.96368E-01 rms(broyden)= 0.93385E-01
rms(prec ) = 0.10734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9822
2.4765 2.3685 2.3685 2.3684 2.1095 1.9398 1.9398 1.9509 1.6771 1.6771
1.2904 1.2904 1.3353 1.3353 1.0861 0.9632 0.9632 0.8751 0.8751 0.7364
0.7364 0.8035 0.5590 0.5590 0.5679 0.5679 0.6482 0.6482 0.4384 0.4384
0.0306 0.0648 0.1358 0.1358 0.2047 0.2047 0.5303 0.3890 0.3890 0.2960
0.2960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255057.68716319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.94080144
PAW double counting = 107151.21031827 -106685.94964466
entropy T*S EENTRO = -0.01744515
eigenvalues EBANDS = -11042.70508634
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.80302822 eV
energy without entropy = -981.78558306 energy(sigma->0) = -981.79721317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 112) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) :-0.1186335E-01 (-0.2676538E-02)
number of electron 818.9999804 magnetization
augmentation part 48.9285885 magnetization
Broyden mixing:
rms(total) = 0.97049E-01 rms(broyden)= 0.96516E-01
rms(prec ) = 0.10695E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.4386 2.4386 2.3449 2.3449 2.1091 1.9858 1.9858 1.8451 1.8451 1.9406
1.3156 1.3156 1.3394 1.3394 1.1211 0.9182 0.9182 0.9210 0.9210 0.0327
0.0630 0.3325 0.3325 0.1337 0.1337 0.2052 0.2052 0.7417 0.7417 0.5959
0.5959 0.5500 0.5500 0.8207 0.7091 0.7091 0.2977 0.3983 0.3983 0.4000
0.5982 0.5279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255060.09328847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.93911595
PAW double counting = 107158.46561406 -106693.43034865
entropy T*S EENTRO = 0.00419390
eigenvalues EBANDS = -11040.10536977
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81489157 eV
energy without entropy = -981.81908547 energy(sigma->0) = -981.81628954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 113) ---------------------------------------
eigenvalue-minimisations : 5973
total energy-change (2. order) : 0.7637677E-03 (-0.1261327E-02)
number of electron 818.9999788 magnetization
augmentation part 48.9193291 magnetization
Broyden mixing:
rms(total) = 0.68190E-01 rms(broyden)= 0.68042E-01
rms(prec ) = 0.77043E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9922
2.4332 2.4332 2.3448 2.3448 1.9428 1.9428 2.0544 2.0544 2.1085 1.9703
1.2270 1.2270 1.3008 1.3008 1.1355 0.9599 0.9599 0.9463 0.9463 0.7158
0.7158 0.4112 0.4112 0.0303 0.0666 0.1223 0.1223 0.2079 0.2079 0.8221
0.8221 0.5551 0.5551 0.8168 0.5992 0.5992 0.2888 0.3892 0.3892 0.3830
0.6417 0.6417 0.5196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255060.36652152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.95310551
PAW double counting = 107159.54015470 -106694.48314619
entropy T*S EENTRO = 0.00103973
eigenvalues EBANDS = -11039.86395143
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81412780 eV
energy without entropy = -981.81516754 energy(sigma->0) = -981.81447438
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 114) ---------------------------------------
eigenvalue-minimisations : 6180
total energy-change (2. order) :-0.1242093E-02 (-0.8255268E-03)
number of electron 818.9999798 magnetization
augmentation part 48.9049933 magnetization
Broyden mixing:
rms(total) = 0.59614E-01 rms(broyden)= 0.59568E-01
rms(prec ) = 0.65763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9955
2.4351 2.4351 2.3357 2.3357 2.0903 2.0903 1.9681 1.9681 2.1147 1.9671
1.2720 1.2720 1.3083 1.3083 1.0735 1.0735 1.0017 1.0017 0.7995 0.7995
0.3179 0.3179 0.0305 0.0600 0.1996 0.1996 0.1478 0.1478 0.6264 0.6264
0.7805 0.7805 0.8480 0.8480 0.8097 0.5380 0.5380 0.6545 0.6545 0.2845
0.4032 0.4032 0.4228 0.5147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255062.76683571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.95679400
PAW double counting = 107160.00149216 -106694.89301305
entropy T*S EENTRO = -0.00387132
eigenvalues EBANDS = -11037.51512738
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81536990 eV
energy without entropy = -981.81149857 energy(sigma->0) = -981.81407945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 115) ---------------------------------------
eigenvalue-minimisations : 6459
total energy-change (2. order) :-0.6616572E-03 (-0.7551176E-03)
number of electron 818.9999800 magnetization
augmentation part 48.8952066 magnetization
Broyden mixing:
rms(total) = 0.50836E-01 rms(broyden)= 0.50748E-01
rms(prec ) = 0.55889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
2.5283 2.4453 2.2750 2.2750 2.2719 1.9888 1.9888 2.0027 2.0027 1.6081
1.3137 1.3137 1.2848 1.2848 0.4385 0.4385 1.0700 1.0700 0.0272 0.2023
0.2023 0.0933 0.0933 0.1214 0.9026 0.9026 0.6516 0.6516 0.2727 0.8723
0.8723 0.4016 0.4016 0.5057 0.5057 0.8362 0.7871 0.6445 0.6445 0.6951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255063.64092483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96113398
PAW double counting = 107163.27983804 -106698.15714974
entropy T*S EENTRO = -0.01027774
eigenvalues EBANDS = -11036.65384267
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81603155 eV
energy without entropy = -981.80575381 energy(sigma->0) = -981.81260564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 116) ---------------------------------------
eigenvalue-minimisations : 5919
total energy-change (2. order) :-0.2512236E-02 (-0.1264039E-02)
number of electron 818.9999799 magnetization
augmentation part 48.8890947 magnetization
Broyden mixing:
rms(total) = 0.83672E-01 rms(broyden)= 0.83182E-01
rms(prec ) = 0.94403E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0277
2.5602 2.4395 2.2580 2.2580 2.2710 2.1643 2.1643 1.9237 1.9237 1.6235
1.2872 1.2872 1.3400 1.3400 0.9409 0.9409 1.0705 1.0705 0.6089 0.6089
0.0260 0.1965 0.1965 0.0972 0.0972 0.1125 0.5998 0.5998 0.8509 0.8509
0.2539 0.8247 0.8247 0.8310 0.3748 0.3748 0.7549 0.5080 0.5080 0.5868
0.5868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.76291970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96016792
PAW double counting = 107169.29640911 -106704.15212421
entropy T*S EENTRO = -0.02333014
eigenvalues EBANDS = -11035.54193817
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81854379 eV
energy without entropy = -981.79521365 energy(sigma->0) = -981.81076708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 117) ---------------------------------------
eigenvalue-minimisations : 6018
total energy-change (2. order) : 0.4851641E-03 (-0.3819860E-03)
number of electron 818.9999797 magnetization
augmentation part 48.8935316 magnetization
Broyden mixing:
rms(total) = 0.87468E-01 rms(broyden)= 0.87405E-01
rms(prec ) = 0.99393E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0431
2.5641 2.3994 2.3513 2.2483 2.2483 2.1852 2.1852 1.9101 1.9101 1.4941
1.4941 1.6312 1.2984 1.2984 1.0483 1.0483 1.0935 1.0935 0.9607 0.9607
0.0338 0.0944 0.0944 0.1881 0.1881 0.1163 0.5024 0.5024 0.2472 0.7226
0.7226 0.3948 0.3948 0.7936 0.7936 0.8345 0.7759 0.7759 0.4963 0.4963
0.6105 0.6105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.04383330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.96449724
PAW double counting = 107171.86140671 -106706.71967779
entropy T*S EENTRO = -0.02041138
eigenvalues EBANDS = -11036.26523150
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81805862 eV
energy without entropy = -981.79764724 energy(sigma->0) = -981.81125483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 118) ---------------------------------------
eigenvalue-minimisations : 6099
total energy-change (2. order) : 0.1518567E-02 (-0.5151149E-03)
number of electron 818.9999799 magnetization
augmentation part 48.8953327 magnetization
Broyden mixing:
rms(total) = 0.51409E-01 rms(broyden)= 0.51335E-01
rms(prec ) = 0.60757E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0582
2.5673 2.4139 2.3095 2.1752 2.1752 2.1629 2.1629 2.0339 2.0339 1.8293
1.8293 1.6348 1.2301 1.2301 1.2709 1.2709 0.9985 0.9985 1.0604 1.0604
0.0394 0.0935 0.0935 0.1246 0.1843 0.1843 0.6766 0.6766 0.2207 0.8331
0.8331 0.8346 0.7924 0.7924 0.4691 0.4691 0.4151 0.4151 0.6382 0.6382
0.5901 0.5202 0.5202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.59028756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97021493
PAW double counting = 107171.39633062 -106706.25510685
entropy T*S EENTRO = -0.02213054
eigenvalues EBANDS = -11035.72075207
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81654006 eV
energy without entropy = -981.79440952 energy(sigma->0) = -981.80916321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 119) ---------------------------------------
eigenvalue-minimisations : 6306
total energy-change (2. order) :-0.6219048E-03 (-0.3349249E-03)
number of electron 818.9999794 magnetization
augmentation part 48.8940526 magnetization
Broyden mixing:
rms(total) = 0.29781E-01 rms(broyden)= 0.29600E-01
rms(prec ) = 0.36173E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0626
2.5716 2.1511 2.1511 2.4152 2.3094 2.2243 2.2243 2.1887 2.1887 1.7767
1.7767 1.5433 1.3376 1.3376 1.2311 1.2311 1.0214 1.0214 1.0481 1.0481
0.6961 0.6961 0.0387 0.0856 0.0856 0.1432 0.1796 0.1796 0.9007 0.9007
0.2283 0.3757 0.3757 0.8609 0.8218 0.7274 0.7274 0.4330 0.4659 0.5789
0.5789 0.6286 0.6286 0.6211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255066.05722875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97652584
PAW double counting = 107169.59687971 -106704.49583542
entropy T*S EENTRO = -0.01807490
eigenvalues EBANDS = -11034.22461986
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -981.81716196 eV
energy without entropy = -981.79908706 energy(sigma->0) = -981.81113700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 120) ---------------------------------------
eigenvalue-minimisations : 6369
total energy-change (2. order) :-0.2282345E+04 (-0.2827169E+02)
number of electron 818.6538308 magnetization
augmentation part 47.5094927 magnetization
Broyden mixing:
rms(total) = 0.90912E+00 rms(broyden)= 0.90644E+00
rms(prec ) = 0.10313E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.6795 2.4919 2.3292 2.3292 2.2306 2.1355 2.1355 1.9953 1.9953 1.9134
1.6375 1.6375 1.4321 1.1476 1.1476 1.1313 1.1313 0.8143 0.8143 0.9282
0.9282 0.0004 0.0293 0.0672 0.0809 0.1515 0.1515 0.8905 0.2737 0.4145
0.4145 0.7108 0.7108 0.3683 0.6712 0.6712 0.5661 0.5661 0.4844 0.4844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255066.84380217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.97710617
PAW double counting = 107167.88624952 -106702.78482237
entropy T*S EENTRO = -0.10707522
eigenvalues EBANDS = -13315.69453048
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3264.16168314 eV
energy without entropy = -3264.05460792 energy(sigma->0) = -3264.12599140
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 121) ---------------------------------------
eigenvalue-minimisations : 4908
total energy-change (2. order) :-0.5654011E+05 (-0.5342926E+05)
number of electron 818.7631261 magnetization
augmentation part 41.2514963 magnetization
Broyden mixing:
rms(total) = 0.23380E+01 rms(broyden)= 0.23341E+01
rms(prec ) = 0.27294E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0414
2.6837 2.4851 2.3281 2.3281 2.2348 2.1595 2.1595 1.9941 1.9941 1.8915
1.6432 1.6432 1.4350 1.1493 1.1493 1.1296 1.1296 0.8034 0.8034 0.9315
0.9315 0.0295 0.0002 0.0002 0.0639 0.0801 0.1530 0.1530 0.8921 0.2906
0.4200 0.4200 0.7214 0.7214 0.6695 0.6695 0.3842 0.5188 0.5188 0.4580
0.5271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255066.57907702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.27226300
PAW double counting = 107168.98980631 -106703.91238200
entropy T*S EENTRO = 0.00034376
eigenvalues EBANDS = -69855.44796884
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59804.27182338 eV
energy without entropy = -59804.27216714 energy(sigma->0) = -59804.27193797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 122) ---------------------------------------
eigenvalue-minimisations : 4551
total energy-change (2. order) : 0.1919154E+05 (-0.2543701E+05)
number of electron 820.5883033 magnetization
augmentation part 38.0221144 magnetization
Broyden mixing:
rms(total) = 0.54434E+01 rms(broyden)= 0.54409E+01
rms(prec ) = 0.68513E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0167
2.6689 2.4850 2.3203 2.3203 2.2291 2.1575 2.1575 2.0033 2.0033 1.9164
1.6326 1.6326 1.4584 1.1518 1.1518 1.1253 1.1253 0.8078 0.8078 0.9285
0.9285 0.8918 0.7193 0.7193 0.6710 0.6710 0.4174 0.4174 0.5299 0.5299
0.5051 0.4592 0.3854 0.2901 0.1535 0.1535 0.0810 0.0637 0.0297 0.0002
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.99862723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3569.53924883
PAW double counting = 107168.35229649 -106703.24994665
entropy T*S EENTRO = 0.04490803
eigenvalues EBANDS = -50664.82935650
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -40612.73628563 eV
energy without entropy = -40612.78119366 energy(sigma->0) = -40612.75125498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 123) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.1206574E+05 (-0.1816677E+04)
number of electron 822.5200518 magnetization
augmentation part 37.5396728 magnetization
Broyden mixing:
rms(total) = 0.61770E+01 rms(broyden)= 0.61764E+01
rms(prec ) = 0.78618E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9943
2.6692 2.4859 2.3086 2.3086 2.2336 2.1588 2.1588 2.0032 2.0032 1.9155
1.6358 1.6358 1.4726 1.1633 1.1633 1.1241 1.1241 0.8191 0.8191 0.9301
0.9301 0.8813 0.7334 0.7334 0.6701 0.6701 0.4160 0.4160 0.5307 0.5307
0.4976 0.4481 0.3916 0.2889 0.1542 0.1542 0.0809 0.0637 0.0303 0.0002
0.0003 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.90039438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3573.62907310
PAW double counting = 107163.17601444 -106698.07350411
entropy T*S EENTRO = 0.04294189
eigenvalues EBANDS = -38603.27974543
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -28547.00042308 eV
energy without entropy = -28547.04336496 energy(sigma->0) = -28547.01473704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 124) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) :-0.1030752E+06 (-0.9547203E+04)
number of electron 816.8328193 magnetization
augmentation part 26.4726573 magnetization
Broyden mixing:
rms(total) = 0.96517E+01 rms(broyden)= 0.96506E+01
rms(prec ) = 0.11431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
2.6688 2.4860 2.3088 2.3088 2.2332 2.1593 2.1593 2.0016 2.0016 1.9194
1.6343 1.6343 1.4731 1.1633 1.1633 1.1238 1.1238 0.8193 0.8193 0.9304
0.9304 0.8826 0.7314 0.7314 0.6705 0.6705 0.4160 0.4160 0.5313 0.5313
0.4971 0.4501 0.3917 0.2874 0.1541 0.1541 0.0807 0.0636 0.0306 0.0003
0.0003 0.0002 0.0000 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.90148641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3577.97513276
PAW double counting = 107161.82597004 -106696.72696800
entropy T*S EENTRO = 0.04761638
eigenvalues EBANDS = -141682.78284683
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -131622.15739066 eV
energy without entropy = -131622.20500704 energy(sigma->0) = -131622.17326278
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 125) ---------------------------------------
eigenvalue-minimisations : 4587
total energy-change (2. order) :-0.1088975E+06 (-0.2621590E+05)
number of electron 800.8549556 magnetization
augmentation part 21.9938661 magnetization
Broyden mixing:
rms(total) = 0.11917E+02 rms(broyden)= 0.11913E+02
rms(prec ) = 0.13843E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9351
2.8171 2.4907 2.2931 2.2626 2.2626 2.1990 1.9759 1.9759 1.6590 1.6590
1.3153 1.2781 1.2781 1.0773 0.9559 0.9559 0.8203 0.8203 0.8586 0.8586
0.7713 0.7713 0.6178 0.6178 0.4396 0.4396 0.5664 0.4658 0.2753 0.2753
0.1662 0.0783 0.0714 0.0345 0.0006 0.0002 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.94137744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3565.63225255
PAW double counting = 107156.48512315 -106691.37941761
entropy T*S EENTRO = 0.02659621
eigenvalues EBANDS = -250567.88895180
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -240519.66058353 eV
energy without entropy = -240519.68717974 energy(sigma->0) = -240519.66944893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 126) ---------------------------------------
eigenvalue-minimisations : 4404
total energy-change (2. order) : 0.9631059E+05 (-0.1369745E+05)
number of electron 765.7468188 magnetization
augmentation part 16.3602504 magnetization
Broyden mixing:
rms(total) = 0.12483E+02 rms(broyden)= 0.12463E+02
rms(prec ) = 0.14849E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9124
2.8124 2.4889 2.2946 2.2616 2.2616 2.1954 1.9810 1.9810 1.6588 1.6588
1.3168 1.2752 1.2752 1.0830 0.9550 0.9550 0.8219 0.8219 0.8584 0.8584
0.7713 0.7713 0.6180 0.6180 0.4390 0.4390 0.5666 0.4655 0.2755 0.2755
0.1663 0.0770 0.0732 0.0341 0.0007 0.0002 0.0002 0.0002 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.85844205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3533.93147130
PAW double counting = 107153.34810513 -106688.22952987
entropy T*S EENTRO = 0.03549918
eigenvalues EBANDS = -154225.69982898
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -144209.06753389 eV
energy without entropy = -144209.10303307 energy(sigma->0) = -144209.07936695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 127) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.3951981E+08 (-0.3947313E+08)
number of electron 751.2397927 magnetization
augmentation part 13.0372394 magnetization
Broyden mixing:
rms(total) = 0.12332E+02 rms(broyden)= 0.12329E+02
rms(prec ) = 0.14723E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8906
2.8127 2.4883 2.2938 2.2619 2.2619 2.1957 1.9810 1.9810 1.6547 1.6547
1.3235 1.2721 1.2721 1.0801 0.9557 0.9557 0.8229 0.8229 0.8588 0.8588
0.7732 0.7732 0.6179 0.6179 0.4399 0.4399 0.5660 0.4639 0.2754 0.2754
0.1660 0.0772 0.0731 0.0340 0.0007 0.0002 0.0002 0.0002 0.0001 0.0001
0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.63816808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3469.22545156
PAW double counting = 107152.03838437 -106686.92185270
entropy T*S EENTRO = -0.00397164
eigenvalues EBANDS = -39673967.42623512
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -39664015.32120020 eV
energy without entropy =-39664015.31722856 energy(sigma->0) =-39664015.31987632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 128) ---------------------------------------
eigenvalue-minimisations : 5046
total energy-change (2. order) :-0.2336784E+07 (-0.2535170E+07)
number of electron 752.4491575 magnetization
augmentation part 12.3111634 magnetization
Broyden mixing:
rms(total) = 0.13698E+02 rms(broyden)= 0.13698E+02
rms(prec ) = 0.15924E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8697
2.8133 2.4866 2.2944 2.2634 2.2634 2.1959 1.9787 1.9787 1.6551 1.6551
1.2867 1.2867 1.3110 0.8255 0.8255 1.0408 0.9514 0.9514 0.8629 0.8629
0.7758 0.7758 0.6193 0.6193 0.4403 0.4403 0.5657 0.4652 0.2779 0.2779
0.1654 0.0772 0.0730 0.0341 0.0007 0.0002 0.0002 0.0002 0.0002 0.0002
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.56206607
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3443.76462869
PAW double counting = 107149.81081096 -106684.69875811
entropy T*S EENTRO = -0.00789407
eigenvalues EBANDS = -42010725.59057239
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42000798.87865958 eV
energy without entropy =-42000798.87076551 energy(sigma->0) =-42000798.87602822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 129) ---------------------------------------
eigenvalue-minimisations : 4767
total energy-change (2. order) : 0.7045898E+07 (-0.3178531E+04)
number of electron 725.1607187 magnetization
augmentation part 6.7734170 magnetization
Broyden mixing:
rms(total) = 0.11972E+02 rms(broyden)= 0.11959E+02
rms(prec ) = 0.14542E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
2.8131 2.4869 2.2984 2.2984 2.2076 2.2076 1.9741 1.9741 1.6569 1.6569
1.3020 1.3020 1.2998 1.0438 0.8292 0.8292 0.9438 0.9438 0.8669 0.8669
0.7680 0.7680 0.6176 0.6176 0.4427 0.4427 0.5617 0.4652 0.2781 0.2781
0.1610 0.0763 0.0763 0.0345 0.0007 0.0002 0.0002 0.0002 0.0002 0.0002
0.0002 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.64459241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3445.85256092
PAW double counting = 107151.52787295 -106686.41133760
entropy T*S EENTRO = -0.07360367
eigenvalues EBANDS = -34964829.52021616
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -34954900.86412456 eV
energy without entropy =-34954900.79052089 energy(sigma->0) =-34954900.83959001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 130) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3471375E+08 (-0.4259683E+04)
number of electron 725.5096666 magnetization
augmentation part 1.4367277 magnetization
Broyden mixing:
rms(total) = 0.12952E+02 rms(broyden)= 0.12951E+02
rms(prec ) = 0.15471E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
2.9031 2.4791 2.3230 2.1191 2.0835 1.9552 1.9552 1.7640 1.7640 1.5174
1.2028 1.1153 1.1153 0.9487 0.9487 0.7841 0.7841 0.8225 0.6819 0.6819
0.4740 0.4740 0.5542 0.4693 0.2862 0.1423 0.1086 0.0772 0.0292 0.0005
0.0005 0.0004 0.0004 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255065.16878302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.51951982
PAW double counting = 107148.74534279 -106683.62709667
entropy T*S EENTRO = -0.01693454
eigenvalues EBANDS = -251032.63741920
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241149.78017941 eV
energy without entropy = -241149.76324487 energy(sigma->0) = -241149.77453456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 131) ---------------------------------------
eigenvalue-minimisations : 4983
total energy-change (2. order) :-0.2582070E+09 (-0.1199772E+09)
number of electron 729.0488876 magnetization
augmentation part -5.3419836 magnetization
Broyden mixing:
rms(total) = 0.13344E+02 rms(broyden)= 0.13343E+02
rms(prec ) = 0.15766E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7945
2.9012 2.4791 2.3230 2.1215 2.0831 1.9558 1.9558 1.7641 1.7641 1.5139
1.2164 1.1136 1.1136 0.9469 0.9469 0.7841 0.7841 0.8232 0.6827 0.6827
0.4755 0.4755 0.5542 0.4699 0.2881 0.1380 0.1093 0.0773 0.0293 0.0005
0.0005 0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.45314372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3400.12902072
PAW double counting = 107152.55250287 -106687.37580856
entropy T*S EENTRO = -0.02326775
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 132) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) : 0.1499523E+09 (-0.1452262E+08)
number of electron 728.4679541 magnetization
augmentation part 2.3895456 magnetization
Broyden mixing:
rms(total) = 0.12085E+02 rms(broyden)= 0.12085E+02
rms(prec ) = 0.14523E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7759
2.9025 2.4789 2.3239 2.1126 2.0926 1.9558 1.9558 1.7640 1.7640 1.5212
1.2164 1.1121 1.1121 0.9465 0.9465 0.7849 0.7849 0.8275 0.6823 0.6823
0.4748 0.4748 0.5536 0.4704 0.2884 0.1381 0.1101 0.0774 0.0295 0.0005
0.0005 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.46199763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3406.08252441
PAW double counting = 107150.68445230 -106685.50822979
entropy T*S EENTRO = -0.01169602
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 133) ---------------------------------------
eigenvalue-minimisations : 4413
total energy-change (2. order) : 0.9939354E+08 (-0.8746134E+07)
number of electron 746.7919596 magnetization
augmentation part -5.7189855 magnetization
Broyden mixing:
rms(total) = 0.13391E+02 rms(broyden)= 0.13386E+02
rms(prec ) = 0.15625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7583
2.9044 2.4788 2.3229 2.1135 2.1135 1.9548 1.9548 1.7630 1.7630 1.5030
1.2272 1.1223 1.1223 0.7857 0.7857 0.9205 0.9205 0.8598 0.6873 0.6873
0.4754 0.4754 0.5518 0.4653 0.2889 0.1396 0.1103 0.0766 0.0294 0.0004
0.0004 0.0003 0.0003 0.0002 0.0002 0.0003 0.0003 0.0003 0.0002 0.0002
0.0002 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.36593299
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3405.04259248
PAW double counting = 107152.99543450 -106687.81398169
entropy T*S EENTRO = -0.06604040
eigenvalues EBANDS = -9112201.56262551
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -9102312.36536221 eV
energy without entropy = -9102312.29932181 energy(sigma->0) = -9102312.34334874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 134) ---------------------------------------
eigenvalue-minimisations : 4407
total energy-change (2. order) :-0.7231139E+08 (-0.1624764E+08)
number of electron 739.1376700 magnetization
augmentation part -1.3892587 magnetization
Broyden mixing:
rms(total) = 0.12226E+02 rms(broyden)= 0.12224E+02
rms(prec ) = 0.14984E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7411
2.9048 2.4788 2.3237 2.1174 2.1174 1.9521 1.9521 1.7598 1.7598 1.5019
1.2267 1.1229 1.1229 0.7856 0.7856 0.9203 0.9203 0.8625 0.6882 0.6882
0.4752 0.4752 0.5506 0.4653 0.2886 0.1427 0.1110 0.0759 0.0293 0.0005
0.0005 0.0004 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.55025745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3436.01081388
PAW double counting = 107153.10087049 -106687.90711319
entropy T*S EENTRO = -0.06086681
eigenvalues EBANDS = -81423622.96194573
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81413702.96330740 eV
energy without entropy =-81413702.90244058 energy(sigma->0) =-81413702.94301845
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 135) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.7822690E+08 (-0.2644794E+07)
number of electron 738.1052200 magnetization
augmentation part -8.2222294 magnetization
Broyden mixing:
rms(total) = 0.13240E+02 rms(broyden)= 0.13239E+02
rms(prec ) = 0.15548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.8689 2.4897 2.2223 2.0202 1.8724 1.8724 1.7078 1.3006 1.3006 1.0246
1.0246 0.9867 0.9867 0.7882 0.7882 0.6334 0.6334 0.4310 0.4310 0.4338
0.1406 0.1406 0.0735 0.0327 0.0005 0.0005 0.0004 0.0004 0.0003 0.0003
0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.46835020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3422.99010280
PAW double counting = 107152.24005055 -106687.04892224
entropy T*S EENTRO = 0.01844887
eigenvalues EBANDS = -3196712.72488124
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3186805.58836006 eV
energy without entropy = -3186805.60680893 energy(sigma->0) = -3186805.59450968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 136) ---------------------------------------
eigenvalue-minimisations : 4443
total energy-change (2. order) :-0.2470426E+09 (-0.1797014E+09)
number of electron 747.1224174 magnetization
augmentation part -6.0062586 magnetization
Broyden mixing:
rms(total) = 0.12548E+02 rms(broyden)= 0.12545E+02
rms(prec ) = 0.15363E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6394
2.8689 2.4899 2.2233 2.0257 1.8719 1.8719 1.7128 1.2982 1.2982 1.0246
1.0246 0.9866 0.9866 0.7880 0.7880 0.6327 0.6327 0.4319 0.4319 0.4298
0.1437 0.1437 0.0735 0.0324 0.0005 0.0004 0.0004 0.0004 0.0004 0.0003
0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0002
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.86191709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3421.21132290
PAW double counting = 107150.37247181 -106685.17750894
entropy T*S EENTRO = -0.03553049
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 137) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.2478735E+09 (-0.1776543E+07)
number of electron 735.4716246 magnetization
augmentation part -15.9165676 magnetization
Broyden mixing:
rms(total) = 0.13372E+02 rms(broyden)= 0.13367E+02
rms(prec ) = 0.15640E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
2.8691 2.4887 2.2234 2.0258 1.8716 1.8716 1.7123 1.2990 1.2990 1.0202
1.0202 0.9957 0.9957 0.7870 0.7870 0.6339 0.6339 0.4320 0.4320 0.4299
0.1446 0.1446 0.0732 0.0325 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004
0.0002 0.0002 0.0002 0.0002 0.0004 0.0004 0.0002 0.0002 0.0002 0.0002
0.0002 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.80218616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3436.77526212
PAW double counting = 107149.56874362 -106684.36925022
entropy T*S EENTRO = 0.03563158
eigenvalues EBANDS = -2365782.86947247
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -2355862.25608013 eV
energy without entropy = -2355862.29171171 energy(sigma->0) = -2355862.26795732
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 138) ---------------------------------------
eigenvalue-minimisations : 4305
total energy-change (2. order) :-0.1438616E+09 (-0.5267381E+08)
number of electron 736.6608436 magnetization
augmentation part -9.7154466 magnetization
Broyden mixing:
rms(total) = 0.12698E+02 rms(broyden)= 0.12697E+02
rms(prec ) = 0.15352E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6097
2.8705 2.4878 2.2266 2.0460 1.8652 1.8652 1.6980 1.2975 1.2975 1.0249
1.0249 0.9900 0.9900 0.7862 0.7862 0.6343 0.6343 0.4312 0.4312 0.4304
0.1446 0.1446 0.0734 0.0315 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004
0.0005 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.78051985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3416.79042620
PAW double counting = 107150.37110036 -106685.16665728
entropy T*S EENTRO = 0.04478749
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 139) ---------------------------------------
eigenvalue-minimisations : 4287
total energy-change (2. order) : 0.1427044E+09 (-0.3000774E+07)
number of electron 744.7296949 magnetization
augmentation part -20.6560038 magnetization
Broyden mixing:
rms(total) = 0.14913E+02 rms(broyden)= 0.14911E+02
rms(prec ) = 0.17372E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5958
2.8720 2.4876 2.2268 2.0442 1.8645 1.8645 1.6982 1.2971 1.2971 1.0268
1.0268 0.9897 0.9897 0.7832 0.7832 0.6325 0.6325 0.4327 0.4327 0.4299
0.1450 0.1450 0.0733 0.0314 0.0006 0.0006 0.0006 0.0006 0.0006 0.0003
0.0003 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002
0.0002 0.0002 0.0000 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.59258808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3418.81266269
PAW double counting = 107149.97417555 -106684.77958537
entropy T*S EENTRO = -0.04475631
eigenvalues EBANDS = -3522973.97818434
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3513071.20308445 eV
energy without entropy = -3513071.15832815 energy(sigma->0) = -3513071.18816569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 140) ---------------------------------------
eigenvalue-minimisations : 4215
total energy-change (2. order) :-0.2551730E+08 (-0.2327865E+08)
number of electron 746.8997387 magnetization
augmentation part -22.1608733 magnetization
Broyden mixing:
rms(total) = 0.14619E+02 rms(broyden)= 0.14618E+02
rms(prec ) = 0.17061E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4864
2.6746 2.4743 2.0077 1.7577 1.7577 1.5277 1.1599 1.1599 0.9925 0.8018
0.6832 0.6832 0.4147 0.4147 0.4793 0.2031 0.1574 0.0498 0.0498 0.0008
0.0008 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0003 0.0004 0.0004
0.0004 0.0004 0.0003 0.0003 0.0002 0.0002 0.0002 0.0000 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.68456923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3432.55510204
PAW double counting = 107150.32379363 -106685.12399778
entropy T*S EENTRO = -0.05845415
eigenvalues EBANDS = -29040287.27582061
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -29030370.85875469 eV
energy without entropy =-29030370.80030055 energy(sigma->0) =-29030370.83926998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 141) ---------------------------------------
eigenvalue-minimisations : 4647
total energy-change (2. order) :-0.1293720E+09 (-0.4282836E+04)
number of electron 722.1299844 magnetization
augmentation part -11.5570963 magnetization
Broyden mixing:
rms(total) = 0.13266E+02 rms(broyden)= 0.13256E+02
rms(prec ) = 0.16099E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4742
2.6764 2.4740 2.0097 1.7585 1.7585 1.5170 1.1628 1.1628 0.9819 0.8021
0.6801 0.6801 0.4145 0.4145 0.4797 0.2039 0.1568 0.0500 0.0500 0.0007
0.0007 0.0007 0.0007 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004
0.0004 0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0000 0.0002
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.59561530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3436.26544135
PAW double counting = 107149.23077239 -106684.04649325
entropy T*S EENTRO = 0.05932120
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 142) ---------------------------------------
eigenvalue-minimisations : 4218
total energy-change (2. order) : 0.1906471E+08 (-0.8575665E+06)
number of electron 733.3391073 magnetization
augmentation part -13.4111742 magnetization
Broyden mixing:
rms(total) = 0.13659E+02 rms(broyden)= 0.13657E+02
rms(prec ) = 0.15949E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4630
2.6806 2.4739 2.0151 1.7555 1.7555 1.5123 1.1659 1.1659 0.9821 0.8054
0.6790 0.6790 0.4151 0.4151 0.4790 0.2012 0.1569 0.0500 0.0500 0.0007
0.0007 0.0007 0.0007 0.0005 0.0005 0.0005 0.0004 0.0004 0.0004 0.0003
0.0003 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.57027633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3394.56677080
PAW double counting = 107149.58398510 -106684.40268569
entropy T*S EENTRO = -0.01914617
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 143) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.1363290E+09 (-0.2896456E+07)
number of electron 736.1792416 magnetization
augmentation part -18.0105163 magnetization
Broyden mixing:
rms(total) = 0.13343E+02 rms(broyden)= 0.13342E+02
rms(prec ) = 0.15525E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4523
2.6800 2.4745 2.0167 1.7570 1.7570 1.5128 1.1663 1.1663 0.9799 0.8055
0.6789 0.6789 0.4153 0.4153 0.4790 0.2013 0.1567 0.0500 0.0500 0.0007
0.0007 0.0007 0.0007 0.0005 0.0005 0.0006 0.0004 0.0004 0.0004 0.0004
0.0004 0.0004 0.0004 0.0004 0.0002 0.0002 0.0002 0.0002 0.0002 0.0002
0.0000 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.34417258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3413.20415205
PAW double counting = 107149.04277385 -106683.86583426
entropy T*S EENTRO = -0.00764014
eigenvalues EBANDS = -3018565.52012574
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -3008668.08565541 eV
energy without entropy = -3008668.07801527 energy(sigma->0) = -3008668.08310870
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 144) ---------------------------------------
eigenvalue-minimisations : 4362
total energy-change (2. order) :-0.1324601E+09 (-0.4003601E+07)
number of electron 723.8165513 magnetization
augmentation part -18.8568834 magnetization
Broyden mixing:
rms(total) = 0.13137E+02 rms(broyden)= 0.13133E+02
rms(prec ) = 0.15645E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4422
2.6751 2.4761 2.0226 1.7568 1.7568 1.5156 1.1663 1.1663 0.9786 0.8048
0.6782 0.6782 0.4157 0.4157 0.4790 0.2001 0.1616 0.0500 0.0500 0.0009
0.0009 0.0007 0.0007 0.0007 0.0007 0.0006 0.0005 0.0005 0.0004 0.0004
0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0004 0.0004 0.0003 0.0003
0.0002 0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.56962076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3417.98528530
PAW double counting = 107149.41939878 -106684.21579097
entropy T*S EENTRO = 0.04397006
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 145) ---------------------------------------
eigenvalue-minimisations : 4098
total energy-change (2. order) : 0.1349370E+09 (-0.4807705E+04)
number of electron 724.8163078 magnetization
augmentation part -15.3747180 magnetization
Broyden mixing:
rms(total) = 0.14052E+02 rms(broyden)= 0.14048E+02
rms(prec ) = 0.16547E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
2.5048 2.5048 1.6766 1.7765 1.5517 1.0681 1.0681 0.8412 0.6929 0.7224
0.2219 0.2219 0.0873 0.0422 0.0008 0.0008 0.0007 0.0007 0.0007 0.0007
0.0007 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0002 0.0003
0.0003 0.0002 0.0002 0.0002 0.0003 0.0002 0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.54356722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3397.48985091
PAW double counting = 107148.57807627 -106683.37529598
entropy T*S EENTRO = -0.00508026
eigenvalues EBANDS = -541696.20358016
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -531814.65440504 eV
energy without entropy = -531814.64932478 energy(sigma->0) = -531814.65271162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 146) ---------------------------------------
eigenvalue-minimisations : 4245
total energy-change (2. order) :-0.1578501E+09 (-0.8696629E+08)
number of electron 730.2461514 magnetization
augmentation part -23.7953060 magnetization
Broyden mixing:
rms(total) = 0.15155E+02 rms(broyden)= 0.15155E+02
rms(prec ) = 0.17551E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3655
2.5035 2.5035 1.6823 1.7724 1.5514 1.0674 1.0674 0.8398 0.6928 0.7224
0.2206 0.2206 0.0867 0.0419 0.0010 0.0010 0.0007 0.0007 0.0007 0.0007
0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0003 0.0003 0.0003 0.0003
0.0003 0.0002 0.0004 0.0004 0.0002 0.0002 0.0003 0.0003 0.0001 0.0001
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.60627669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3399.02513818
PAW double counting = 107147.07191652 -106681.87618308
entropy T*S EENTRO = -0.00385927
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 147) ---------------------------------------
eigenvalue-minimisations : 4116
total energy-change (2. order) : 0.1578202E+09 (-0.4131617E+06)
number of electron 731.4085176 magnetization
augmentation part -17.9745440 magnetization
Broyden mixing:
rms(total) = 0.14383E+02 rms(broyden)= 0.14383E+02
rms(prec ) = 0.16647E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3566
2.5023 2.5023 1.6817 1.7650 1.5515 1.0689 1.0689 0.8395 0.6954 0.7175
0.2214 0.2214 0.0871 0.0425 0.0011 0.0011 0.0008 0.0007 0.0007 0.0007
0.0007 0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0005 0.0004 0.0004
0.0003 0.0002 0.0002 0.0002 0.0003 0.0003 0.0003 0.0003 0.0002 0.0000
0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.52129649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3408.12404527
PAW double counting = 107146.45281436 -106681.26062950
entropy T*S EENTRO = -0.01658439
eigenvalues EBANDS = -571529.12924914
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -561636.94570848 eV
energy without entropy = -561636.92912409 energy(sigma->0) = -561636.94018035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 148) ---------------------------------------
eigenvalue-minimisations : 4371
total energy-change (2. order) :-0.3660665E+08 (-0.9313510E+07)
number of electron 737.8132181 magnetization
augmentation part -16.4457816 magnetization
Broyden mixing:
rms(total) = 0.14166E+02 rms(broyden)= 0.14165E+02
rms(prec ) = 0.16408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3476
2.5002 2.5002 1.7613 1.6758 1.5518 1.0645 1.0645 0.8374 0.6893 0.7237
0.2178 0.2178 0.0866 0.0419 0.0014 0.0014 0.0008 0.0009 0.0009 0.0007
0.0007 0.0007 0.0006 0.0006 0.0005 0.0005 0.0005 0.0004 0.0004 0.0003
0.0003 0.0003 0.0002 0.0002 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003
0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.62664033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3410.01359628
PAW double counting = 107146.89994092 -106681.69859783
entropy T*S EENTRO = -0.02827294
eigenvalues EBANDS = -37178181.96273107
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -37168287.99751356 eV
energy without entropy =-37168287.96924062 energy(sigma->0) =-37168287.98808925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 149) ---------------------------------------
eigenvalue-minimisations : 4254
total energy-change (2. order) :-0.4176585E+08 (-0.4115878E+04)
number of electron 712.6935033 magnetization
augmentation part -12.3988666 magnetization
Broyden mixing:
rms(total) = 0.12643E+02 rms(broyden)= 0.12633E+02
rms(prec ) = 0.15216E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3397
2.5021 2.5021 1.7602 1.6760 1.5512 1.0645 1.0645 0.8387 0.6826 0.7273
0.2176 0.2176 0.0863 0.0421 0.0015 0.0015 0.0009 0.0009 0.0009 0.0008
0.0008 0.0006 0.0006 0.0007 0.0004 0.0004 0.0004 0.0004 0.0005 0.0005
0.0002 0.0002 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0003 0.0002
0.0000 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.63955554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3420.76602793
PAW double counting = 107147.05461071 -106681.85102945
entropy T*S EENTRO = 0.02625430
eigenvalues EBANDS = -78944046.27877401
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78934141.51727465 eV
energy without entropy =-78934141.54352896 energy(sigma->0) =-78934141.52602609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 150) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1298153E+09 (-0.7263145E+07)
number of electron 713.0564457 magnetization
augmentation part -10.9832860 magnetization
Broyden mixing:
rms(total) = 0.12451E+02 rms(broyden)= 0.12450E+02
rms(prec ) = 0.15046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2276
2.7526 2.0519 1.5050 1.0203 0.8771 0.3956 0.2982 0.1386 0.0488 0.0016
0.0016 0.0010 0.0009 0.0009 0.0007 0.0007 0.0006 0.0007 0.0007 0.0006
0.0006 0.0005 0.0005 0.0003 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0003 0.0003 0.0002 0.0002 0.0003 0.0000 0.0002 0.0002 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.34757173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3379.12303851
PAW double counting = 107146.67860844 -106681.47108480
entropy T*S EENTRO = 0.01129161
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 151) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.4376517E+08 (-0.8871759E+06)
number of electron 724.4555718 magnetization
augmentation part -17.8592398 magnetization
Broyden mixing:
rms(total) = 0.13867E+02 rms(broyden)= 0.13864E+02
rms(prec ) = 0.15871E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2221
2.7518 2.0524 1.5047 1.0200 0.8772 0.3940 0.2991 0.1394 0.0490 0.0016
0.0016 0.0010 0.0009 0.0009 0.0010 0.0010 0.0005 0.0007 0.0007 0.0005
0.0005 0.0005 0.0005 0.0005 0.0005 0.0003 0.0002 0.0002 0.0002 0.0004
0.0004 0.0003 0.0003 0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0000
0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.02339809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3379.74993405
PAW double counting = 107146.64669196 -106681.49687761
entropy T*S EENTRO = -0.00006673
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 152) ---------------------------------------
eigenvalue-minimisations : 4209
total energy-change (2. order) : 0.6234548E+08 (-0.2264344E+07)
number of electron 729.6380436 magnetization
augmentation part -16.1309595 magnetization
Broyden mixing:
rms(total) = 0.13665E+02 rms(broyden)= 0.13664E+02
rms(prec ) = 0.15860E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2170
2.7515 2.0532 1.5054 1.0177 0.8779 0.4055 0.2977 0.1386 0.0485 0.0017
0.0017 0.0010 0.0009 0.0009 0.0010 0.0010 0.0006 0.0006 0.0005 0.0007
0.0007 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0004
0.0004 0.0003 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0002 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.19585498
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3398.44745009
PAW double counting = 107147.20909239 -106682.05668326
entropy T*S EENTRO = 0.00219702
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 153) ---------------------------------------
eigenvalue-minimisations : 4596
total energy-change (2. order) : 0.7418907E+07 (-0.3212035E+07)
number of electron 731.4070768 magnetization
augmentation part -18.0008319 magnetization
Broyden mixing:
rms(total) = 0.14321E+02 rms(broyden)= 0.14320E+02
rms(prec ) = 0.16707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2120
2.7518 2.0533 1.5054 1.0177 0.8778 0.4076 0.2977 0.1392 0.0485 0.0016
0.0016 0.0011 0.0010 0.0010 0.0010 0.0010 0.0007 0.0007 0.0005 0.0007
0.0005 0.0005 0.0006 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004 0.0004
0.0004 0.0003 0.0003 0.0002 0.0002 0.0003 0.0001 0.0001 0.0002 0.0001
0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.20638942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3407.04965607
PAW double counting = 107147.38864162 -106682.23597012
entropy T*S EENTRO = 0.00551508
eigenvalues EBANDS = -95229775.19145934
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95219883.78481470 eV
energy without entropy =-95219883.79032978 energy(sigma->0) =-95219883.78665306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 154) ---------------------------------------
eigenvalue-minimisations : 4794
total energy-change (2. order) : 0.2518401E+08 (-0.1998742E+07)
number of electron 728.8824879 magnetization
augmentation part -14.3689392 magnetization
Broyden mixing:
rms(total) = 0.13157E+02 rms(broyden)= 0.13156E+02
rms(prec ) = 0.15744E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2075
2.7517 2.0514 1.5105 1.0225 0.8777 0.4115 0.2978 0.1404 0.0481 0.0015
0.0015 0.0011 0.0010 0.0010 0.0010 0.0010 0.0006 0.0006 0.0007 0.0007
0.0006 0.0006 0.0005 0.0005 0.0005 0.0005 0.0004 0.0003 0.0003 0.0004
0.0004 0.0004 0.0004 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0003
0.0002 0.0000 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.19677350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3410.01059693
PAW double counting = 107147.32496111 -106682.17377426
entropy T*S EENTRO = -0.01715894
eigenvalues EBANDS = -70045767.57750177
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70035873.22445902 eV
energy without entropy =-70035873.20730008 energy(sigma->0) =-70035873.21873938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 155) ---------------------------------------
eigenvalue-minimisations : 4053
total energy-change (2. order) : 0.6966380E+08 (-0.4355100E+04)
number of electron 729.6665932 magnetization
augmentation part -22.0117869 magnetization
Broyden mixing:
rms(total) = 0.14425E+02 rms(broyden)= 0.14425E+02
rms(prec ) = 0.16775E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0888
2.1552 0.9503 0.3118 0.1142 0.0015 0.0015 0.0011 0.0012 0.0009 0.0009
0.0008 0.0008 0.0008 0.0008 0.0007 0.0007 0.0006 0.0006 0.0005 0.0005
0.0004 0.0004 0.0005 0.0004 0.0004 0.0002 0.0002 0.0003 0.0003 0.0003
0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.15938592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3405.74670686
PAW double counting = 107147.86988838 -106682.71789045
entropy T*S EENTRO = 0.00554137
eigenvalues EBANDS = -381965.66984815
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372075.51979651 eV
energy without entropy = -372075.52533788 energy(sigma->0) = -372075.52164363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 156) ---------------------------------------
eigenvalue-minimisations : 4182
total energy-change (2. order) :-0.8278750E+08 (-0.2845252E+08)
number of electron 726.6682104 magnetization
augmentation part -20.1177378 magnetization
Broyden mixing:
rms(total) = 0.14188E+02 rms(broyden)= 0.14187E+02
rms(prec ) = 0.16676E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0867
2.1578 0.9504 0.3121 0.1141 0.0017 0.0017 0.0013 0.0010 0.0009 0.0009
0.0008 0.0008 0.0008 0.0008 0.0006 0.0006 0.0006 0.0007 0.0007 0.0006
0.0006 0.0005 0.0005 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0005
0.0004 0.0004 0.0003 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.12507986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3407.09025558
PAW double counting = 107150.98059408 -106685.82367712
entropy T*S EENTRO = 0.02948177
eigenvalues EBANDS = -83169471.84568609
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -83159580.28892022 eV
energy without entropy =-83159580.31840199 energy(sigma->0) =-83159580.29874748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 157) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) :-0.1702148E+09 (-0.6584861E+06)
number of electron 712.5508808 magnetization
augmentation part -10.9388040 magnetization
Broyden mixing:
rms(total) = 0.12552E+02 rms(broyden)= 0.12548E+02
rms(prec ) = 0.15334E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0852
2.1820 0.9493 0.3123 0.1122 0.0022 0.0022 0.0016 0.0013 0.0012 0.0012
0.0010 0.0010 0.0010 0.0010 0.0009 0.0007 0.0007 0.0006 0.0006 0.0006
0.0006 0.0006 0.0006 0.0004 0.0003 0.0003 0.0002 0.0004 0.0003 0.0003
0.0003 0.0003 0.0003 0.0001 0.0002 0.0002 0.0002 0.0002 0.0000 0.0001
0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255064.13871634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3402.17590664
PAW double counting = 107152.98406539 -106687.81461005
entropy T*S EENTRO = 0.00346561
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 158) ---------------------------------------
eigenvalue-minimisations : 4290
total energy-change (2. order) : 0.8242405E+08 (-0.3456677E+07)
number of electron 723.9106306 magnetization
augmentation part -14.3487799 magnetization
Broyden mixing:
rms(total) = 0.13852E+02 rms(broyden)= 0.13850E+02
rms(prec ) = 0.16352E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0834
2.1877 0.9485 0.3120 0.1112 0.0033 0.0018 0.0018 0.0018 0.0018 0.0016
0.0010 0.0008 0.0010 0.0010 0.0008 0.0008 0.0008 0.0008 0.0007 0.0005
0.0005 0.0005 0.0006 0.0006 0.0006 0.0006 0.0002 0.0003 0.0003 0.0002
0.0002 0.0004 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002 0.0003 0.0003
0.0002 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255063.65830077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3378.92411152
PAW double counting = 107152.52335202 -106687.35862185
entropy T*S EENTRO = 0.00872753
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 159) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) : 0.8183253E+08 (-0.4430616E+04)
number of electron 729.0973429 magnetization
augmentation part -20.2324840 magnetization
Broyden mixing:
rms(total) = 0.14906E+02 rms(broyden)= 0.14905E+02
rms(prec ) = 0.17227E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0816
2.1912 0.9506 0.3113 0.1112 0.0033 0.0018 0.0018 0.0020 0.0020 0.0017
0.0010 0.0009 0.0010 0.0010 0.0008 0.0008 0.0008 0.0008 0.0005 0.0008
0.0005 0.0005 0.0006 0.0006 0.0006 0.0006 0.0003 0.0003 0.0002 0.0003
0.0003 0.0004 0.0001 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002 0.0002
0.0002 0.0001 0.0001 0.0000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255063.60652427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3397.54691096
PAW double counting = 107151.84639959 -106686.68036386
entropy T*S EENTRO = 0.00222829
eigenvalues EBANDS = -89127685.80848891
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -89117803.29464680 eV
energy without entropy =-89117803.29687509 energy(sigma->0) =-89117803.29538956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 160) ---------------------------------------
eigenvalue-minimisations : 4377
total energy-change (2. order) : 0.1539070E+08 (-0.7361654E+08)
number of electron 727.2620261 magnetization
augmentation part -23.7492321 magnetization
Broyden mixing:
rms(total) = 0.14089E+02 rms(broyden)= 0.14088E+02
rms(prec ) = 0.16192E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0007
0.0032 0.0020 0.0020 0.0019 0.0019 0.0016 0.0012 0.0011 0.0011 0.0010
0.0010 0.0010 0.0008 0.0009 0.0009 0.0007 0.0007 0.0006 0.0006 0.0005
0.0005 0.0004 0.0004 0.0003 0.0003 0.0003 0.0003 0.0002 0.0002 0.0002
0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255063.60125635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3406.16913442
PAW double counting = 107152.28050710 -106687.11172219
entropy T*S EENTRO = -0.01627049
eigenvalues EBANDS = -73736997.63803655
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73727106.51245265 eV
energy without entropy =-73727106.49618216 energy(sigma->0) =-73727106.50702915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 161) ---------------------------------------
eigenvalue-minimisations : 5091
total energy-change (2. order) :-0.6114544E+09 (-0.1317237E+09)
number of electron 692.7363798 magnetization
augmentation part -3.0924322 magnetization
Broyden mixing:
rms(total) = 0.10593E+02 rms(broyden)= 0.10570E+02
rms(prec ) = 0.14176E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0025
0.0740 0.0033 0.0020 0.0020 0.0019 0.0019 0.0016 0.0012 0.0011 0.0011
0.0010 0.0010 0.0009 0.0008 0.0009 0.0009 0.0007 0.0007 0.0006 0.0006
0.0005 0.0005 0.0003 0.0003 0.0004 0.0004 0.0003 0.0003 0.0002 0.0002
0.0002 0.0002 0.0001 0.0002 0.0002 0.0001 0.0001 0.0000 0.0002 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255067.02018551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3401.83207877
PAW double counting = 107431.43063751 -106962.53249469
entropy T*S EENTRO = -0.00002408
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 162) ---------------------------------------
eigenvalue-minimisations : 4377
total energy-change (2. order) : 0.6780543E+09 (-0.5460173E+07)
number of electron 731.0979043 magnetization
augmentation part -17.3897448 magnetization
Broyden mixing:
rms(total) = 0.13760E+02 rms(broyden)= 0.13739E+02
rms(prec ) = 0.15928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0055
0.1015 0.1015 0.0034 0.0020 0.0020 0.0019 0.0019 0.0016 0.0011 0.0011
0.0012 0.0010 0.0009 0.0009 0.0009 0.0009 0.0008 0.0007 0.0007 0.0006
0.0006 0.0003 0.0003 0.0005 0.0005 0.0004 0.0004 0.0002 0.0002 0.0001
0.0003 0.0003 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 0.0000 0.0002
0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255044.79959635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3345.22515680
PAW double counting = 107460.13462304 -106991.20395553
entropy T*S EENTRO = -0.04430903
eigenvalues EBANDS = -7136988.47202425
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7127135.75491393 eV
energy without entropy = -7127135.71060490 energy(sigma->0) = -7127135.74014425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 163) ---------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) :-0.4826669E+09 (-0.4273445E+04)
number of electron 701.2441433 magnetization
augmentation part -7.0621984 magnetization
Broyden mixing:
rms(total) = 0.11860E+02 rms(broyden)= 0.11844E+02
rms(prec ) = 0.15020E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0065
0.1032 0.1032 0.0430 0.0033 0.0021 0.0021 0.0019 0.0019 0.0018 0.0011
0.0011 0.0010 0.0011 0.0009 0.0009 0.0009 0.0009 0.0007 0.0007 0.0007
0.0006 0.0006 0.0004 0.0004 0.0005 0.0005 0.0003 0.0003 0.0003 0.0003
0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0.0001 0.0000
0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255042.62945137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3407.85456090
PAW double counting = 107381.89991370 -106913.73738934
entropy T*S EENTRO = 0.00370721
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 164) ---------------------------------------
eigenvalue-minimisations : 4128
total energy-change (2. order) : 0.2465240E+09 (-0.5484066E+04)
number of electron 721.7908177 magnetization
augmentation part -21.0782498 magnetization
Broyden mixing:
rms(total) = 0.14331E+02 rms(broyden)= 0.14325E+02
rms(prec ) = 0.16793E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0078
0.1075 0.1075 0.0575 0.0397 0.0033 0.0020 0.0020 0.0019 0.0019 0.0017
0.0012 0.0011 0.0011 0.0010 0.0010 0.0009 0.0009 0.0009 0.0009 0.0007
0.0007 0.0006 0.0006 0.0005 0.0005 0.0004 0.0004 0.0004 0.0004 0.0002
0.0002 0.0003 0.0003 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001
0.0000 0.0002 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255047.82463822
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3359.13968863
PAW double counting = 107388.17511048 -106919.53387898
entropy T*S EENTRO = -0.02929033
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 165) ---------------------------------------
eigenvalue-minimisations : 4227
total energy-change (2. order) :-0.8144724E+08 (-0.2488310E+09)
number of electron 722.2784699 magnetization
augmentation part -25.3743853 magnetization
Broyden mixing:
rms(total) = 0.14763E+02 rms(broyden)= 0.14762E+02
rms(prec ) = 0.17165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0089
0.1037 0.1037 0.0538 0.0346 0.0346 0.0031 0.0017 0.0017 0.0015 0.0015
0.0014 0.0014 0.0009 0.0009 0.0009 0.0009 0.0008 0.0008 0.0007 0.0007
0.0007 0.0007 0.0004 0.0004 0.0005 0.0005 0.0005 0.0005 0.0002 0.0002
0.0004 0.0002 0.0002 0.0002 0.0002 0.0002 0.0001 0.0001 0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -255048.08813219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3392.75196002
PAW double counting = 107415.29339428 -106946.28873773
entropy T*S EENTRO = -0.01255796
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 166) ---------------------------------------
eigenvalue-minimisations : 4629
total energy-change (2. order) : 0.3144994E+09 (-0.5133595E+04)
number of electron 732.8019998 magnetization
augmentation part -17.2113354 magnetization
Broyden mixing:
rms(total) = 0.12255E+02 rms(broyden)= 0.12251E+02
rms(prec ) = 0.13664E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0301
0.8780 0.1039 0.1039 0.0527 0.0354 0.0354 0.0031 0.0017 0.0017 0.0015
0.0015 0.0014 0.0014 0.0009 0.0009 0.0009 0.0009 0.0008 0.0008 0.0007
0.0007 0.0005 0.0005 0.0004 0.0004 0.0005 0.0005 0.0005 0.0005 0.0002
0.0002 0.0002 0.0002 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001 0.0001
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -252208.09191112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3340.65558881
PAW double counting = 108647.99533967 -108107.80180518
entropy T*S EENTRO = 0.09655072
eigenvalues EBANDS = -10230565.06173704
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -10217808.80278272 eV
energy without entropy =-10217808.89933344 energy(sigma->0) =-10217808.83496629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 167) ---------------------------------------
eigenvalue-minimisations : 4740
total energy-change (2. order) :-0.5138675E+08 (-0.4176303E+04)
number of electron 752.6521735 magnetization
augmentation part -6.3898475 magnetization
Broyden mixing:
rms(total) = 0.12608E+02 rms(broyden)= 0.12600E+02
rms(prec ) = 0.14067E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0385
0.7823 0.4767 0.1045 0.1045 0.0530 0.0347 0.0347 0.0034 0.0018 0.0018
0.0016 0.0016 0.0014 0.0014 0.0009 0.0009 0.0009 0.0009 0.0009 0.0009
0.0007 0.0007 0.0005 0.0005 0.0004 0.0004 0.0006 0.0006 0.0005 0.0005
0.0002 0.0002 0.0003 0.0003 0.0004 0.0002 0.0002 0.0002 0.0001 0.0001
0.0000 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -251080.61009684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3351.09698441
PAW double counting = 107902.21535506 -107341.53744090
entropy T*S EENTRO = 0.04940734
eigenvalues EBANDS = -61618473.75037409
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61604559.13097361 eV
energy without entropy =-61604559.18038096 energy(sigma->0) =-61604559.14744273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 168) ---------------------------------------
eigenvalue-minimisations : 4785
total energy-change (2. order) :-0.1189375E+09 (-0.2967735E+08)
number of electron 751.8019849 magnetization
augmentation part -10.0434445 magnetization
Broyden mixing:
rms(total) = 0.11976E+02 rms(broyden)= 0.11975E+02
rms(prec ) = 0.13084E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0536
0.7546 0.7546 0.4430 0.1016 0.1016 0.0520 0.0370 0.0370 0.0031 0.0017
0.0017 0.0017 0.0017 0.0014 0.0014 0.0010 0.0009 0.0009 0.0008 0.0008
0.0008 0.0008 0.0008 0.0004 0.0004 0.0005 0.0005 0.0005 0.0005 0.0005
0.0005 0.0002 0.0002 0.0001 0.0001 0.0003 0.0003 0.0002 0.0002 0.0001
0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -251057.69443704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3384.34473277
PAW double counting = 109096.83075345 -108527.55696375
entropy T*S EENTRO = -0.29058757
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 169) ---------------------------------------
eigenvalue-minimisations : 4830
total energy-change (2. order) : 0.7940994E+08 (-0.3861678E+04)
number of electron 741.0065962 magnetization
augmentation part -4.9897155 magnetization
Broyden mixing:
rms(total) = 0.11697E+02 rms(broyden)= 0.11694E+02
rms(prec ) = 0.12955E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0698
0.8986 0.8986 0.6080 0.3085 0.1042 0.1042 0.0524 0.0358 0.0358 0.0034
0.0018 0.0018 0.0017 0.0017 0.0014 0.0014 0.0009 0.0009 0.0010 0.0009
0.0008 0.0008 0.0008 0.0008 0.0004 0.0004 0.0005 0.0005 0.0005 0.0005
0.0005 0.0005 0.0002 0.0002 0.0004 0.0001 0.0001 0.0002 0.0002 0.0002
0.0001 0.0001 0.0001 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -251035.66150154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3381.68990611
PAW double counting = 109626.71482949 -109056.83175061
entropy T*S EENTRO = 0.26557915
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 170) ---------------------------------------
eigenvalue-minimisations : 4764
total energy-change (2. order) : 0.9927100E+08 (-0.1312962E+07)
number of electron 752.2254438 magnetization
augmentation part -7.0827917 magnetization
Broyden mixing:
rms(total) = 0.12241E+02 rms(broyden)= 0.12238E+02
rms(prec ) = 0.13398E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0910
1.0382 1.0382 0.6057 0.3171 0.3171 0.0971 0.0971 0.0474 0.0295 0.0295
0.0022 0.0016 0.0016 0.0016 0.0016 0.0012 0.0009 0.0009 0.0007 0.0007
0.0007 0.0007 0.0006 0.0008 0.0008 0.0005 0.0005 0.0006 0.0006 0.0003
0.0003 0.0004 0.0003 0.0003 0.0000 0.0001 0.0001 0.0001 0.0002 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -250925.59492790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3362.55258388
PAW double counting = 110458.14671968 -109890.23036039
entropy T*S EENTRO = 0.25347560
eigenvalues EBANDS = -1875171.95145337
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1861083.41877109 eV
energy without entropy = -1861083.67224669 energy(sigma->0) = -1861083.50326296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 171) ---------------------------------------
eigenvalue-minimisations : 4866
total energy-change (2. order) :-0.1409426E+09 (-0.2537279E+08)
number of electron 824.5613288 magnetization
augmentation part 5.8677540 magnetization
Broyden mixing:
rms(total) = 0.14181E+02 rms(broyden)= 0.14106E+02
rms(prec ) = 0.17759E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.0988
1.0304 1.0304 0.6087 0.4301 0.3148 0.3148 0.0969 0.0969 0.0476 0.0294
0.0294 0.0025 0.0017 0.0017 0.0016 0.0016 0.0013 0.0007 0.0007 0.0008
0.0008 0.0009 0.0009 0.0005 0.0008 0.0008 0.0007 0.0005 0.0005 0.0003
0.0003 0.0005 0.0005 0.0003 0.0003 0.0003 0.0000 0.0001 0.0001 0.0002
0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -248842.33434321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3363.67191222
PAW double counting = 105818.96803109 -105206.74940264
entropy T*S EENTRO = -0.84898247
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 172) ---------------------------------------
eigenvalue-minimisations : 4605
total energy-change (2. order) : 0.1366934E+08 (-0.2297370E+03)
number of electron 792.2467773 magnetization
augmentation part 1.8356353 magnetization
Broyden mixing:
rms(total) = 0.12558E+02 rms(broyden)= 0.12540E+02
rms(prec ) = 0.14112E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1108
1.0408 1.0408 0.6349 0.4880 0.4880 0.3189 0.3189 0.0970 0.0970 0.0477
0.0300 0.0300 0.0025 0.0016 0.0016 0.0017 0.0017 0.0013 0.0009 0.0009
0.0007 0.0007 0.0008 0.0008 0.0007 0.0007 0.0006 0.0005 0.0005 0.0006
0.0006 0.0003 0.0003 0.0005 0.0003 0.0003 0.0003 0.0000 0.0001 0.0001
0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249867.60654592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3514.93285209
PAW double counting = 105478.23002728 -104895.89562031
entropy T*S EENTRO = -1.98702698
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 173) ---------------------------------------
eigenvalue-minimisations : 4821
total energy-change (2. order) : 0.4732325E+08 (-0.1353453E+04)
number of electron 781.7954556 magnetization
augmentation part 4.3807116 magnetization
Broyden mixing:
rms(total) = 0.11519E+02 rms(broyden)= 0.11517E+02
rms(prec ) = 0.12928E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1194
1.0475 1.0475 0.5531 0.5531 0.5471 0.4419 0.3113 0.3113 0.0960 0.0960
0.0476 0.0299 0.0299 0.0025 0.0016 0.0016 0.0017 0.0017 0.0012 0.0009
0.0009 0.0007 0.0007 0.0006 0.0006 0.0006 0.0008 0.0008 0.0005 0.0005
0.0006 0.0006 0.0003 0.0003 0.0004 0.0003 0.0003 0.0003 0.0000 0.0001
0.0001 0.0001 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249744.03075362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3436.20189940
PAW double counting = 105301.27525936 -104720.73039169
entropy T*S EENTRO = -1.55299588
eigenvalues EBANDS = -81826494.11883503
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -81811139.55062604 eV
energy without entropy =-81811137.99763016 energy(sigma->0) =-81811139.03296074
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 174) ---------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) :-0.2638914E+09 (-0.2444510E+09)
number of electron 800.7721766 magnetization
augmentation part 0.8263469 magnetization
Broyden mixing:
rms(total) = 0.12673E+02 rms(broyden)= 0.12667E+02
rms(prec ) = 0.14107E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1246
1.0330 1.0330 0.6123 0.6123 0.6094 0.3790 0.3126 0.3126 0.2602 0.0959
0.0959 0.0472 0.0296 0.0296 0.0027 0.0016 0.0016 0.0015 0.0015 0.0012
0.0009 0.0009 0.0008 0.0008 0.0007 0.0007 0.0008 0.0008 0.0005 0.0008
0.0005 0.0005 0.0003 0.0003 0.0005 0.0005 0.0003 0.0003 0.0003 0.0000
0.0001 0.0001 0.0002 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249554.50988181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3414.34544828
PAW double counting = 105012.36238215 -104432.03667505
entropy T*S EENTRO = -1.68133361
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 175) ---------------------------------------
eigenvalue-minimisations : 4863
total energy-change (2. order) : 0.2571818E+09 (-0.8069392E+08)
number of electron 809.4815454 magnetization
augmentation part 2.3741415 magnetization
Broyden mixing:
rms(total) = 0.12631E+02 rms(broyden)= 0.12629E+02
rms(prec ) = 0.14222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1421
1.0163 1.0163 0.6221 0.6221 0.5662 0.3867 0.3126 0.3126 0.2759 0.2759
0.0858 0.0858 0.0357 0.0263 0.0263 0.0021 0.0018 0.0018 0.0015 0.0015
0.0011 0.0009 0.0009 0.0006 0.0006 0.0005 0.0004 0.0004 0.0005 0.0005
0.0003 0.0003 0.0003 0.0001 0.0001 0.0003 0.0003 0.0001 0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249504.19490320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3456.43378883
PAW double counting = 105306.89589397 -104724.69535822
entropy T*S EENTRO = -1.38304005
eigenvalues EBANDS = -88536288.95996161
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88520672.49838887 eV
energy without entropy =-88520671.11534882 energy(sigma->0) =-88520672.03737552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 176) ---------------------------------------
eigenvalue-minimisations : 4809
total energy-change (2. order) :-0.2967416E+09 (-0.1155167E+04)
number of electron 797.1469939 magnetization
augmentation part 16.7107905 magnetization
Broyden mixing:
rms(total) = 0.10340E+02 rms(broyden)= 0.10337E+02
rms(prec ) = 0.12026E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1505
1.0338 1.0338 0.6220 0.6220 0.6140 0.3738 0.3738 0.3246 0.3246 0.2843
0.2843 0.0860 0.0860 0.0365 0.0261 0.0261 0.0022 0.0018 0.0018 0.0015
0.0015 0.0011 0.0009 0.0009 0.0006 0.0006 0.0004 0.0004 0.0004 0.0004
0.0005 0.0005 0.0004 0.0003 0.0003 0.0002 0.0002 0.0001 0.0001 0.0001
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249268.71023024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3475.41287799
PAW double counting = 104479.14976206 -103893.93332768
entropy T*S EENTRO = -1.27169247
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 177) ---------------------------------------
eigenvalue-minimisations : 4758
total energy-change (2. order) : 0.2213526E+09 ( 0.1346484E+05)
number of electron 807.0632872 magnetization
augmentation part 10.7235658 magnetization
Broyden mixing:
rms(total) = 0.11801E+02 rms(broyden)= 0.11798E+02
rms(prec ) = 0.13545E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1578
1.0442 1.0442 0.6583 0.6583 0.5729 0.3720 0.3720 0.4226 0.3138 0.3138
0.2880 0.2880 0.0847 0.0847 0.0365 0.0275 0.0275 0.0021 0.0018 0.0018
0.0015 0.0015 0.0011 0.0009 0.0009 0.0006 0.0006 0.0004 0.0004 0.0004
0.0004 0.0005 0.0005 0.0002 0.0002 0.0001 0.0001 0.0003 0.0003 0.0001
0.0003 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249353.22526663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3445.23468489
PAW double counting = 104231.74382124 -103646.53873990
entropy T*S EENTRO = -1.46374212
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 178) ---------------------------------------
eigenvalue-minimisations : 4803
total energy-change (2. order) : 0.7172496E+08 (-0.1476843E+07)
number of electron 807.9335285 magnetization
augmentation part 8.1340587 magnetization
Broyden mixing:
rms(total) = 0.11918E+02 rms(broyden)= 0.11918E+02
rms(prec ) = 0.13729E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1667
1.0801 1.0801 0.6543 0.6543 0.5219 0.5219 0.3795 0.3795 0.4100 0.3171
0.3171 0.2862 0.2862 0.0850 0.0850 0.0365 0.0272 0.0272 0.0021 0.0018
0.0018 0.0015 0.0015 0.0011 0.0009 0.0009 0.0006 0.0006 0.0005 0.0004
0.0004 0.0003 0.0005 0.0005 0.0001 0.0001 0.0002 0.0002 0.0003 0.0003
0.0004 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249375.47030719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3467.97320209
PAW double counting = 104462.86487820 -103880.29977650
entropy T*S EENTRO = -1.56258329
eigenvalues EBANDS = -92200429.74090292
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92184672.83029823 eV
energy without entropy =-92184671.26771493 energy(sigma->0) =-92184672.30943713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 179) ---------------------------------------
eigenvalue-minimisations : 4629
total energy-change (2. order) : 0.9169925E+08 (-0.8308544E+03)
number of electron 808.4760194 magnetization
augmentation part 8.1028525 magnetization
Broyden mixing:
rms(total) = 0.11882E+02 rms(broyden)= 0.11881E+02
rms(prec ) = 0.13702E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1767
1.1165 1.1165 0.7714 0.7714 0.4212 0.4212 0.4970 0.4970 0.3711 0.3711
0.3186 0.3186 0.2517 0.2517 0.0850 0.0850 0.0362 0.0271 0.0271 0.0021
0.0018 0.0018 0.0014 0.0014 0.0011 0.0009 0.0009 0.0006 0.0005 0.0005
0.0006 0.0006 0.0005 0.0005 0.0002 0.0003 0.0003 0.0001 0.0001 0.0003
0.0003 0.0003 0.0001 0.0003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249357.90362214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3468.16738997
PAW double counting = 104346.04794969 -103765.51440119
entropy T*S EENTRO = -1.57224754
eigenvalues EBANDS = -501199.08532983
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -485426.45506964 eV
energy without entropy = -485424.88282210 energy(sigma->0) = -485425.93098713
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 180) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.4098380E+09 (-0.3751102E+09)
number of electron 801.2337560 magnetization
augmentation part 3.5558002 magnetization
Broyden mixing:
rms(total) = 0.11858E+02 rms(broyden)= 0.11856E+02
rms(prec ) = 0.13441E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1915
0.9787 0.9787 0.7606 0.7606 0.4465 0.4465 0.5067 0.5067 0.3315 0.3315
0.3483 0.3195 0.2543 0.2543 0.2010 0.0743 0.0743 0.0303 0.0209 0.0209
0.0021 0.0013 0.0013 0.0008 0.0007 0.0007 0.0007 0.0007 0.0006 0.0006
0.0003 0.0004 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001 0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249369.22730267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3468.82653791
PAW double counting = 104341.58103542 -103765.28416367
entropy T*S EENTRO = -1.80852153
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 181) ---------------------------------------
eigenvalue-minimisations : 4731
total energy-change (2. order) : 0.3385026E+09 (-0.3221720E+06)
number of electron 826.8205403 magnetization
augmentation part 9.7905232 magnetization
Broyden mixing:
rms(total) = 0.12760E+02 rms(broyden)= 0.12749E+02
rms(prec ) = 0.15251E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1998
0.8752 0.8752 0.9021 0.9021 0.4385 0.4385 0.5277 0.5132 0.4334 0.3510
0.3510 0.2976 0.2976 0.2774 0.2774 0.1988 0.0748 0.0748 0.0303 0.0207
0.0207 0.0020 0.0013 0.0013 0.0009 0.0007 0.0007 0.0007 0.0007 0.0006
0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001 0.0003
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -248947.48736200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3446.71820332
PAW double counting = 103273.61874121 -102679.60355895
entropy T*S EENTRO = -1.44593051
eigenvalues EBANDS = -71836992.15006675
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71820816.94478226 eV
energy without entropy =-71820815.49885175 energy(sigma->0) =-71820816.46280542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 182) ---------------------------------------
eigenvalue-minimisations : 4668
total energy-change (2. order) :-0.1024796E+08 ( 0.7618799E+04)
number of electron 810.8294707 magnetization
augmentation part 14.9136087 magnetization
Broyden mixing:
rms(total) = 0.10929E+02 rms(broyden)= 0.10924E+02
rms(prec ) = 0.12625E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2059
0.8692 0.8692 0.8476 0.8476 0.7233 0.4256 0.4256 0.5414 0.4762 0.3455
0.3455 0.3432 0.3432 0.3040 0.2550 0.2550 0.1987 0.0740 0.0740 0.0303
0.0209 0.0209 0.0020 0.0013 0.0013 0.0008 0.0007 0.0007 0.0007 0.0007
0.0006 0.0006 0.0003 0.0004 0.0004 0.0003 0.0003 0.0001 0.0001 0.0001
0.0003 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249155.24196119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3511.19788795
PAW double counting = 103471.92416207 -102882.11674247
entropy T*S EENTRO = -1.54640755
eigenvalues EBANDS = -82084801.08883153
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -82068773.46670131 eV
energy without entropy =-82068771.92029376 energy(sigma->0) =-82068772.95123214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 183) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.4549209E+08 (-0.4921544E+03)
number of electron 810.8294707 magnetization
augmentation part 14.9136087 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1702.69482659
Ewald energy TEWEN = 188885.90751526
-Hartree energ DENC = -249161.16339784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 3468.80161778
PAW double counting = 103594.15500688 -103004.32901379
entropy T*S EENTRO = -1.60614320
eigenvalues EBANDS = ******************
atomic energy EATOM = 70494.80284956
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = ****************** eV
energy without entropy =****************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.0638 0.7215 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -89.3266 2 -86.6555 3 -86.0345 4 -84.0304 5 -84.5533
6 -82.5332 7 -83.9221 8 -84.0723 9 -84.9772 10 -86.8777
11 -83.9056 12 -84.3934 13 -84.6826 14 -85.3930 15 -84.5913
16 -86.1713 17 -83.5474 18 -86.0672 19 -85.9416 20 -84.7881
21 -85.7559 22 -84.6025 23 -87.7958 24 -84.6943 25 -83.0977
26 -85.4749 27 -85.7419 28 -83.0487 29 -86.1499 30 -84.1438
31 -83.5141 32 -86.0816 33 -87.1210 34 -81.4862 35 -86.5550
36 -86.8785 37 -81.3211 38 -86.7811 39 -84.9572 40 -84.8962
41 -87.1712 42 -87.3790 43 -82.0166 44 -86.1342 45 -87.3849
46 -82.0954 47 -86.7033 48 -86.6676 49 -87.2916 50 -86.4557
51 -85.9563 52 -86.6335 53 -86.6664 54 -85.5689 55 -85.2778
56 -85.0393 57 -86.8906 58 -86.6798 59 -86.3995 60 -86.9936
61 -87.3419 62 -86.1539 63 -86.9029 64 -87.0477 65 -87.2463
66 -86.2099 67 -86.5379 68 -86.3720 69 -86.7250 70 -86.7971
71 -73.8979 72 -84.8644 73 -86.9282 74 -86.9225 75 -85.3398
76 -86.4598 77 -87.0813 78 -86.9474 79 -86.5436 80 -87.0491
81 -86.9785 82 -87.1264 83 -86.2689 84 -86.7388 85 -86.5948
86 -86.6386 87 -85.0644 88 -84.5597 89 -87.0364 90 -86.7421
91 -85.9997 92 -86.7456 93 -87.3323 94 -87.2401 95 -86.6744
96 -86.7587 97 -74.0397 98 -93.3310 99 -73.3290 100 -59.7163
101 -59.2528 102 -58.8384 103 -58.9824 104 -59.5921 105 -42.1658
106 -40.3688 107 -41.2881 108 -41.6981 109 -42.8710 110 -40.8714
111 -40.1869 112 -40.9548 113 -40.9967 114 -36.6712 115 -40.3203
116 -40.9171 117 -40.0993 118 -39.5076 119 -38.9602 120 -36.6732
E-fermi : -0.0240 XC(G=0): -7.7266 alpha+bet : -7.1735
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -52.5428 2.00000
3 -52.0900 2.00000
4 -51.8357 2.00000
5 -51.7743 2.00000
6 -51.6824 2.00000
7 -51.6600 2.00000
8 -51.5638 2.00000
9 -51.3143 2.00000
10 -51.3058 2.00000
11 -51.2651 2.00000
12 -51.2323 2.00000
13 -51.1843 2.00000
14 -51.0127 2.00000
15 -50.9337 2.00000
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17 -50.5770 2.00000
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20 -50.4769 2.00000
21 -50.3914 2.00000
22 -50.3347 2.00000
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26 -49.9010 2.00000
27 -49.8214 2.00000
28 -49.7765 2.00000
29 -49.5984 2.00000
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31 -49.2283 2.00000
32 -48.9590 2.00000
33 -33.1972 2.00000
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35 -32.7072 2.00000
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109 -29.0516 2.00000
110 -29.0210 2.00000
111 -28.9946 2.00000
112 -28.9856 2.00000
113 -28.9605 2.00000
114 -28.9051 2.00000
115 -28.8901 2.00000
116 -28.8612 2.00000
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125 -28.5481 2.00000
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128 -28.3516 2.00000
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160 -25.8775 2.00000
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177 -25.1975 2.00000
178 -25.1620 2.00000
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180 -24.9819 2.00000
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183 -24.4236 2.00000
184 -24.3669 2.00000
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188 -23.2983 2.00000
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193 -17.6590 2.00000
194 -16.7718 2.00000
195 -16.4195 2.00000
196 -16.0606 2.00000
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198 -15.1136 2.00000
199 -14.8652 2.00000
200 -14.8354 2.00000
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203 -14.3926 2.00000
204 -14.3446 2.00000
205 -14.2948 2.00000
206 -14.1442 2.00000
207 -14.1243 2.00000
208 -14.1060 2.00000
209 -14.0790 2.00000
210 -14.0221 2.00000
211 -13.9982 2.00000
212 -13.9674 2.00000
213 -13.9562 2.00000
214 -13.9114 2.00000
215 -13.9074 2.00000
216 -13.8993 2.00000
217 -13.8856 2.00000
218 -13.8277 2.00000
219 -13.8180 2.00000
220 -13.7880 2.00000
221 -13.7803 2.00000
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223 -13.7377 2.00000
224 -13.6922 2.00000
225 -13.6678 2.00000
226 -13.6553 2.00000
227 -13.6355 2.00000
228 -13.6189 2.00000
229 -13.5988 2.00000
230 -13.5854 2.00000
231 -13.5681 2.00000
232 -13.5517 2.00000
233 -13.5411 2.00000
234 -13.4966 2.00000
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236 -13.4587 2.00000
237 -13.4459 2.00000
238 -13.4038 2.00000
239 -13.3821 2.00000
240 -13.3768 2.00000
241 -13.3562 2.00000
242 -13.3441 2.00000
243 -13.3134 2.00000
244 -13.2921 2.00000
245 -13.2779 2.00000
246 -13.2700 2.00000
247 -13.2642 2.00000
248 -13.2383 2.00000
249 -13.2124 2.00000
250 -13.2075 2.00000
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255 -13.0628 2.00000
256 -13.0466 2.00000
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258 -13.0050 2.00000
259 -12.9861 2.00000
260 -12.9685 2.00000
261 -12.9566 2.00000
262 -12.9240 2.00000
263 -12.9124 2.00000
264 -12.8800 2.00000
265 -12.8309 2.00000
266 -12.8253 2.00000
267 -12.8009 2.00000
268 -12.7930 2.00000
269 -12.7729 2.00000
270 -12.7545 2.00000
271 -12.7293 2.00000
272 -12.6954 2.00000
273 -12.6772 2.00000
274 -12.6502 2.00000
275 -12.6162 2.00000
276 -12.5995 2.00000
277 -12.5890 2.00000
278 -12.5719 2.00000
279 -12.5631 2.00000
280 -12.5431 2.00000
281 -12.5234 2.00000
282 -12.5116 2.00000
283 -12.5107 2.00000
284 -12.4842 2.00000
285 -12.4781 2.00000
286 -12.4713 2.00000
287 -12.4492 2.00000
288 -12.4332 2.00000
289 -12.4247 2.00000
290 -12.4072 2.00000
291 -12.3802 2.00000
292 -12.3563 2.00000
293 -12.3285 2.00000
294 -12.3156 2.00000
295 -12.3046 2.00000
296 -12.2967 2.00000
297 -12.2830 2.00000
298 -12.2698 2.00000
299 -12.2520 2.00000
300 -12.2308 2.00000
301 -12.2149 2.00000
302 -12.1938 2.00000
303 -12.1798 2.00000
304 -12.1613 2.00000
305 -12.1388 2.00000
306 -12.1330 2.00000
307 -12.1048 2.00000
308 -12.0949 2.00000
309 -12.0588 2.00000
310 -12.0559 2.00000
311 -12.0416 2.00000
312 -12.0255 2.00000
313 -11.9940 2.00000
314 -11.9809 2.00000
315 -11.9436 2.00000
316 -11.9205 2.00000
317 -11.9090 2.00000
318 -11.8921 2.00000
319 -11.8800 2.00000
320 -11.8675 2.00000
321 -11.8476 2.00000
322 -11.8430 2.00000
323 -11.8188 2.00000
324 -11.7956 2.00000
325 -11.7777 2.00000
326 -11.7712 2.00000
327 -11.7665 2.00000
328 -11.7493 2.00000
329 -11.7237 2.00000
330 -11.7116 2.00000
331 -11.6923 2.00000
332 -11.6723 2.00000
333 -11.6552 2.00000
334 -11.6201 2.00000
335 -11.6167 2.00000
336 -11.5979 2.00000
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338 -11.5700 2.00000
339 -11.5587 2.00000
340 -11.5366 2.00000
341 -11.4955 2.00000
342 -11.4767 2.00000
343 -11.4696 2.00000
344 -11.4124 2.00000
345 -11.4075 2.00000
346 -11.3854 2.00000
347 -11.3635 2.00000
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350 -11.2405 2.00000
351 -11.2333 2.00000
352 -11.1697 2.00000
353 -11.1359 2.00000
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355 -11.0376 2.00000
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361 -10.5247 2.00000
362 -10.5203 2.00000
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364 -10.4377 2.00000
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366 -10.2964 2.00000
367 -10.2498 2.00000
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374 -10.0580 2.00000
375 -10.0307 2.00000
376 -9.9969 2.00000
377 -9.8829 2.00000
378 -9.8517 2.00000
379 -9.7625 2.00000
380 -9.7608 2.00000
381 -9.0867 2.00000
382 -9.0484 2.00000
383 -8.9981 2.00000
384 -8.7793 2.00000
385 -8.6676 2.00000
386 -8.6444 2.00000
387 -8.5069 2.00000
388 -8.3739 2.00000
389 -8.2600 2.00000
390 -8.0951 2.00000
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392 -7.8646 2.00000
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394 -7.4346 2.00000
395 -7.0767 2.00000
396 -6.9762 2.00000
397 -6.6894 2.00000
398 -6.6600 2.00000
399 -5.5947 2.00000
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410 -2.0425 2.00000
411 -1.9649 2.00000
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413 -1.8827 2.00000
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415 -1.7652 2.00000
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420 -1.6057 2.00000
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427 -1.2940 2.00000
428 -1.2495 2.00000
429 -1.2206 2.00000
430 -1.1641 2.00000
431 -1.1354 2.00000
432 -1.0920 2.00000
433 -1.0467 2.00000
434 -1.0047 2.00000
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436 -0.9137 2.00000
437 -0.8630 2.00000
438 -0.8511 2.00000
439 -0.7881 2.00000
440 -0.7797 2.00000
441 -0.7497 2.00000
442 -0.7143 2.00001
443 -0.6802 2.00004
444 -0.6583 2.00007
445 -0.6368 2.00013
446 -0.5690 2.00080
447 -0.5552 2.00112
448 -0.5349 2.00181
449 -0.5238 2.00233
450 -0.4557 2.00928
451 -0.4221 2.01651
452 -0.3926 2.02568
453 -0.3717 2.03384
454 -0.3260 2.05442
455 -0.2999 2.06500
456 -0.2804 2.06998
457 -0.2715 2.07087
458 -0.2351 2.05993
459 -0.1741 1.95244
460 -0.1440 1.84003
461 -0.0711 1.38657
462 -0.0629 1.32172
463 -0.0537 1.24777
464 -0.0024 0.81826
465 -0.0003 0.80092
466 0.0678 0.30599
467 0.0709 0.28814
468 0.1137 0.08838
469 0.1343 0.02414
470 0.1713 -0.04510
471 0.2015 -0.06761
472 0.2181 -0.07085
473 0.2519 -0.06498
474 0.3005 -0.04403
475 0.3342 -0.02954
476 0.3535 -0.02260
477 0.3762 -0.01593
478 0.4496 -0.00409
479 0.4516 -0.00392
480 0.4785 -0.00219
481 0.5438 -0.00045
482 0.5511 -0.00037
483 0.5786 -0.00017
484 0.6148 -0.00006
485 0.6281 -0.00004
486 0.6968 -0.00000
487 0.7184 -0.00000
488 0.7476 -0.00000
489 0.7753 -0.00000
490 0.8450 -0.00000
491 0.9480 -0.00000
492 0.9552 -0.00000
k-point 2 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -54.0614 2.00000
2 -52.5419 2.00000
3 -52.0900 2.00000
4 -51.8359 2.00000
5 -51.7741 2.00000
6 -51.6828 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop EDIFF was not reached (unconverged) ----------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1702.69483 1702.69483 1702.69483
Ewald ************224469.31411221049.94150 114.82749 -1363.87775 -943.41234
Hartree************265140.73234262678.83757 173.70946 -929.47824 -882.96120
E(xc) -3655.35817 -3649.22740 -3650.36230 0.51781 -0.82401 -0.42096
Local 494556.53662************************ -310.93811 2276.90547 1952.20874
n-local************************************************************************
augment 134.91814 135.42649 141.16254 1.34969 7.69133 -0.81494
Kinetic 17557.67275 17497.30686 17592.55816 10.72069 107.31333 -0.05119
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total ************************************************************1339508.7104721-734595.1577475
in kB ************************************************************ 854736.9849916-468743.2380348
external PRESSURE = *************** kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2510.87
direct lattice vectors reciprocal lattice vectors
23.460020000 0.000000000 0.000000000 0.042625710 0.000000000 0.000000000
0.000000000 10.578080000 0.000000000 0.000000000 0.094535114 -0.015353173
0.000000000 1.643211250 10.117853870 0.000000000 0.000000000 0.098835189
length of vectors
23.460020000 10.578080000 10.250419999 0.042625710 0.095773732 0.098835189
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.167E+04 -.639E+02 0.174E+03 -.157E+04 0.108E+03 -.173E+03 -.281E+05 -.169E+05 -.224E+05 -.110E+03 -.343E+02 -.148E+02
0.155E+04 0.118E+03 0.167E+03 -.147E+04 -.111E+03 -.188E+03 0.141E+03 -.830E+04 0.113E+05 -.876E+02 -.167E+02 0.621E+01
-.149E+04 -.123E+03 -.208E+03 0.144E+04 0.118E+03 0.179E+03 -.220E+05 0.258E+04 0.166E+05 0.607E+02 0.150E+02 0.430E+02
-.580E+03 0.140E+02 0.435E+02 0.520E+03 -.256E+01 -.745E+02 -.524E+04 0.207E+04 0.280E+04 0.620E+02 -.125E+02 0.258E+02
0.514E+03 -.343E+02 -.892E+02 -.529E+03 -.886E+01 0.998E+02 -.105E+05 -.227E+04 -.878E+04 0.130E+02 0.420E+02 -.294E+01
-.128E+04 0.525E+02 0.107E+03 0.120E+04 -.491E+02 -.895E+02 -.762E+03 -.136E+04 0.146E+04 0.813E+02 -.757E+01 -.269E+02
-.429E+03 0.589E+01 -.285E+02 0.421E+03 0.221E+01 0.405E+02 0.897E+03 0.768E+03 -.359E+03 0.476E+01 -.994E+01 -.116E+02
-.128E+03 -.197E+02 -.121E+02 0.155E+03 0.479E+02 0.151E+02 -.277E+03 -.375E+04 0.335E+04 -.231E+02 0.240E+01 -.106E+02
-.498E+03 -.601E+02 -.644E+02 0.486E+03 0.687E+02 0.762E+02 -.295E+03 -.369E+03 -.216E+03 0.139E+02 -.874E+01 -.841E+01
-.191E+03 -.867E+02 -.138E+02 0.204E+03 0.994E+02 0.196E+02 0.443E+03 0.422E+03 -.928E+03 -.131E+02 -.993E+01 -.541E+01
-.541E+03 -.380E+02 0.822E+02 0.541E+03 0.559E+02 -.874E+02 -.145E+04 0.115E+03 -.357E+03 0.148E+01 -.177E+02 0.582E+01
-.131E+03 0.125E+03 0.669E+02 0.172E+03 -.154E+03 -.688E+02 -.195E+03 0.135E+04 -.389E+02 -.248E+02 0.983E+01 -.451E+01
-.490E+02 0.467E+02 -.156E+03 0.699E+02 -.559E+02 0.182E+03 -.109E+03 0.138E+04 -.986E+03 -.174E+02 0.443E+01 -.135E+02
-.129E+03 -.277E+02 -.836E+01 0.110E+03 0.351E+02 0.100E+02 -.122E+03 -.969E+02 -.210E+02 0.805E+01 -.258E+01 -.192E+01
-.123E+03 -.442E+01 -.597E+02 0.123E+03 0.487E+01 0.735E+02 -.369E+02 -.215E+02 -.160E+01 0.249E+01 -.141E+01 -.231E+01
-.126E+03 -.472E+02 0.642E+01 0.133E+03 0.593E+02 -.883E+01 -.566E+02 0.548E+02 -.118E+03 0.849E+00 -.216E+01 -.136E+01
-.418E+02 -.174E+02 -.563E+02 0.484E+02 0.192E+02 0.691E+02 0.616E+02 0.232E+02 0.366E+02 -.360E+01 -.198E+01 -.318E+01
-.427E+02 0.832E+00 0.436E+02 0.481E+02 -.590E+01 -.530E+02 -.747E+02 -.107E+03 -.105E+03 -.392E+01 -.211E+01 0.383E+00
-.528E+02 -.477E+02 0.193E+02 0.689E+02 0.608E+02 -.244E+02 0.329E+02 0.382E+02 -.711E+02 -.592E+01 -.283E+01 0.379E-01
-.138E+03 -.442E+02 0.355E+02 0.145E+03 0.578E+02 -.432E+02 -.763E+02 0.431E+01 -.618E+01 0.157E+00 -.331E+01 0.176E+01
-.134E+03 0.261E+02 0.524E+02 0.136E+03 -.332E+02 -.655E+02 0.932E+02 -.277E+02 -.877E+02 -.479E+00 -.278E+01 0.376E+01
-.137E+03 -.196E+02 0.252E+02 0.121E+03 0.306E+02 -.296E+02 -.163E+03 0.423E+02 -.845E+02 0.507E+01 -.777E+01 0.220E+01
0.434E+02 0.166E+02 0.350E+01 -.341E+02 -.190E+02 -.377E+01 -.440E+01 0.723E+02 0.263E+02 -.809E+01 0.156E+01 -.247E+00
-.336E+02 0.500E+02 -.154E+02 0.315E+02 -.589E+02 0.223E+02 -.165E+03 0.172E+02 -.155E+03 -.223E+01 0.350E+01 -.403E+01
-.432E+02 -.612E+01 0.548E+02 0.535E+02 0.102E+02 -.642E+02 0.677E+02 0.293E+01 -.189E+03 -.770E+01 -.433E+00 0.573E+00
-.106E+02 -.339E+02 -.541E+02 0.173E+02 0.432E+02 0.651E+02 -.796E+01 0.247E+02 -.286E+01 -.458E+01 -.727E+00 -.302E+01
-.632E+01 0.351E+02 -.429E+02 -.206E+01 -.433E+02 0.512E+02 -.179E+02 -.826E+02 0.613E+01 -.476E+00 0.196E+01 -.306E+01
-.708E+01 0.362E+02 -.261E+02 0.239E+02 -.445E+02 0.305E+02 0.696E+02 -.622E+02 0.331E+02 -.726E+01 0.184E+01 -.212E+01
-.792E+02 -.119E+02 0.110E+02 0.789E+02 0.155E+02 -.910E+01 -.102E+03 0.436E+03 0.338E+03 -.112E+01 -.260E+01 -.207E+01
-----------------------------------------------------------------------------------------------
-.171E+04 -.729E+02 0.936E+02 0.247E-11 0.330E-12 0.460E-12 -.138E+08 -.385E+08 -.479E+08 0.172E+04 0.126E+02 -.902E+02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.03300 1.81730 3.61065 **************4075966.585294-588827.020296
18.33840 2.18773 3.01793 ************** -3547.829903 494261.835598
9.12258 1.92402 3.55591 ******************************************
8.53516 4.58678 1.27040 ******************************************
6.40111 2.06863 1.41738 ****************************9954320.242887
11.23840 4.50896 3.59289 **************2353882.195638 10496.841934
12.12221 1.65781 1.13197 2427584.664248************** 819592.770873
5.88854 4.55675 3.60254 -85273.2327447189501.720207 344956.758320
4.03863 2.62402 8.59722 705598.7083131276750.922348**************
13.74401 5.62245 6.41474 932517.944916****************************
9.13847 2.78125 8.64090 8191584.478617****************************
8.60661 5.49208 6.41514 **************2839170.4391243282753.178623
6.52940 2.85072 6.45308 4157135.446681 444610.7861834935715.368866
11.28501 5.37084 8.60801 566421.1728953075586.131173-969946.567728
11.92591 2.82934 6.39675 506980.803455**************-122034.127319
5.80402 5.39894 8.61525 ******************************************
4.07699 7.12236 3.55660 ****************************1199676.526601
13.79006 9.71242 1.41485 1503729.607443****************************
9.18624 7.21970 3.63319 ******************************************
8.63898 9.94085 1.36280 5840783.961893**************5092535.163219
6.55502 7.30980 1.41248 ****************************8682225.433689
11.29097 9.86828 3.55177 **************7874394.223092**************
11.82587 7.37557 1.31006 ******************************************
5.89657 9.84680 3.58003 ******************************************
4.06301 7.99826 8.61472 4076695.028406**************4515505.216296
13.70049 10.84130 6.49821 **************6965128.849688**************
9.13343 8.05706 8.65319 1808447.5002282072499.654903-732218.940565
8.63724 10.78059 6.36591 **************5110114.8374938776053.998467
6.51778 8.14937 6.45722 2329530.186141****************************
11.23478 10.74058 8.62232 4064380.469531****************************
11.83027 8.14508 6.47527 5726114.880105 40501.7256861378654.419202
5.93195 10.67571 8.64179 **************5099466.448859**************
5.26638 2.73432 4.77538 133477.057936 312139.647681 384637.781288
12.64682 3.64036 0.42376 109684.996784 304104.744443 392890.706576
10.76880 2.74149 4.62975 120494.573000 326828.235339 415356.576062
6.87865 3.85610 0.29504 134438.057465 327842.977948 373078.030793
8.37377 1.60867 0.44417 111097.849619 322630.629727 388249.361293
9.75080 5.41728 4.67151 56585.947743 358205.810414 447995.026693
13.86655 0.86654 0.44814 145484.176843 300407.258661 405299.520507
4.11523 5.39197 4.44207 115176.001196 308592.755176 400947.884021
7.48564 3.24106 2.78064 142479.823813 298339.832671 374151.042494
9.99258 3.43177 2.28712 90928.399790 328220.674289 421383.768660
12.65832 3.34912 2.23412 105363.402837 335334.502354 408796.942704
4.80345 3.25276 2.32675 100023.014553 342199.155925 406799.588587
5.04078 0.73815 2.27498 106017.427916 301520.902867 434318.869225
9.62320 2.92515 1.12097 119820.387184 322781.279912 404212.196980
10.31613 0.69608 2.18377 79567.311253 331399.649662 411338.508091
7.61788 5.85791 2.73407 73631.861002 329312.025318 426530.171383
5.13229 3.60676 9.83851 105525.494004 311916.183279 374052.974399
12.60450 4.61066 5.11920 42868.943082 263451.479041 371839.908353
10.90037 3.49764 9.59493 107959.513637 322922.235512 397807.299932
6.98667 4.67121 5.36904 118902.527541 314595.542482 423447.149750
8.04924 2.02846 5.32637 109101.626233 335496.030567 392993.618413
9.78670 6.23397 9.74158 104529.762721 320991.809744 395100.268394
13.59466 1.95534 5.54087 102520.781923 338966.210999 391587.534884
4.07134 6.24752 9.46947 104237.372490 306921.703195 407068.607079
7.59267 4.08166 7.82074 98015.578342 308759.329864 401832.286889
10.13322 4.20709 7.25375 118212.073910 303007.530098 381704.869496
12.86415 4.17443 7.63638 98608.991331 301793.056649 410995.141977
4.85719 4.06725 7.34634 116631.297625 313223.550903 394518.325089
5.11048 1.56326 7.31287 124112.001642 335113.457437 376961.837610
12.69530 6.67791 7.83361 100039.839424 349506.557097 409402.091889
10.25280 1.56984 7.23965 131214.117002 299025.206539 432363.263609
7.51311 6.70547 7.82402 125613.150504 320934.433539 396435.827908
5.28218 8.03074 4.75772 120258.171342 308500.878753 380074.007917
12.22162 9.38849 0.34545 113876.847231 298143.062641 401297.553099
10.69552 8.10721 4.69419 96102.232515 310608.523475 379278.774447
7.03157 9.08677 0.31197 130374.685497 316828.167440 425976.010898
8.06688 6.44073 0.29560 99254.497905 278358.856375 447567.386567
9.70572 10.72724 4.61832 95576.310723 335613.826608 396879.660347
13.66751 7.16318 0.62716 106690.715489 314199.951933 402617.062824
4.14078 10.65985 4.47810 137522.767156 289797.300132 396730.053165
7.61156 8.53423 2.78661 75478.636797 307802.292105 397654.945713
10.10543 8.61631 2.18354 159876.763050 293089.264598 391859.639455
12.76758 8.51262 2.76903 111312.279598 326516.336753 382143.677703
4.89953 8.54294 2.29329 132805.288639 272679.684566 374229.880632
5.12974 6.03013 2.27037 121985.233890 341659.962367 435158.311334
12.83959 11.01392 2.70809 152205.477956 314022.155678 386014.293061
10.57141 6.03214 2.29598 92926.671863 350195.308608 409826.732137
7.52417 0.59622 2.70371 95643.148549 362571.406199 378030.043803
5.31141 8.83395 9.81831 139579.966758 320928.857725 440723.929419
12.43576 9.98565 5.31725 73831.502501 270425.221585 354183.366247
10.73051 8.92140 9.67805 112411.930525 327076.994621 393666.941453
7.00624 9.94813 5.35504 143052.199411 321025.542938 411668.389486
8.04220 7.28835 5.35624 144491.096369 289709.224372 390572.488621
9.64050 11.57290 9.68934 102108.520236 344970.432663 390313.932142
13.46580 7.33802 5.53181 118645.304359 387725.553966 353635.591733
4.14914 11.47547 9.49463 125987.121795 308239.659492 415938.084636
7.60702 9.36322 7.82214 108351.120938 331291.295553 392933.972552
10.12141 9.49445 7.25842 103322.115449 366729.231370 433360.465460
12.83139 9.46593 7.77111 104830.470203 330801.256508 397339.448883
4.90440 9.39635 7.35585 86637.884373 304268.011719 376474.558896
5.05379 6.88374 7.28931 114898.894988 312848.880553 410110.863461
12.71380 1.39950 7.79767 92777.030630 323757.456944 415499.353242
10.22210 6.83318 7.26764 109521.080548 323233.179029 401655.924118
7.55358 1.41609 7.78269 104311.445174 318895.321778 390092.479988
15.80197 5.16175 4.42044 114002.661595 319800.142917 400315.821952
18.23078 6.18982 5.40176 115658.794811 321928.676097 398502.190336
20.49117 3.65074 5.71592 114491.136892 317445.812714 402200.349755
18.09127 7.67774 6.39570 114471.486237 320793.850051 398647.961966
19.94776 5.63930 5.54431 115207.057434 321587.088652 397933.090376
17.79854 6.58879 3.62773 113312.388300 321277.726563 398504.450321
20.41119 2.61392 4.80634 114584.979954 322489.886510 398815.322760
20.66327 3.29131 7.08886 114658.746703 322538.741171 397886.667069
17.09821 8.04672 6.30229 114631.262340 321070.731385 398839.302603
18.31945 7.51392 7.45446 114729.609083 321140.222866 398870.422981
18.73314 8.43361 6.02175 114715.563746 321227.472359 398738.782765
20.23667 5.39413 6.57321 114828.618109 321185.795359 398906.756015
20.06362 4.79687 4.95189 114690.816240 321048.628204 398746.931341
20.59224 6.36649 5.17485 114807.057867 321211.159382 398784.380436
18.36531 7.39583 3.25314 114695.175769 321177.294998 398848.452995
17.95796 5.78452 2.97576 114859.263811 321125.092824 398763.507701
16.77506 6.85474 3.52024 114589.772314 321208.193437 398773.867945
21.83033 11.16080 4.58494 114760.823636 321234.185859 398886.266509
19.53691 1.86076 5.02941 114594.610318 321174.389356 398708.039109
20.25494 2.98377 3.76657 114834.365631 321169.285682 398662.888415
20.77461 4.18647 7.69778 114758.179350 321195.935490 398865.636480
19.81282 2.73262 7.47320 114737.224571 321073.869089 398871.893085
21.54992 2.65347 7.20609 114843.125418 321094.024540 398895.969658
18.77144 3.90868 4.13775 114660.500953 321599.705973 399198.290907
-----------------------------------------------------------------------------------
total drift: ******************************************
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = ******************** eV
energy without entropy=******************** energy(sigma->0) =******************
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 16.3 %
volume of typ 2: 4.2 %
volume of typ 3: 0.2 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
volume of typ 6: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 5.550 4.593 3.630 13.774
2 2.286 4.397 0.381 7.064
3 5.169 4.564 2.263 11.995
4 4.489 4.580 1.772 10.841
5 5.052 4.563 2.153 11.768
6 4.064 4.541 1.337 9.942
7 4.817 4.549 1.902 11.268
8 3.664 4.540 1.684 9.888
9 3.013 4.576 1.296 8.885
10 5.591 4.558 2.518 12.668
11 4.628 4.542 1.656 10.826
12 4.634 4.553 2.119 11.306
13 4.302 4.575 2.198 11.075
14 3.217 4.555 2.113 9.884
15 4.658 4.554 2.232 11.445
16 3.285 4.557 2.964 10.806
17 3.360 4.554 1.091 9.005
18 3.533 4.587 2.245 10.366
19 5.890 4.542 2.877 13.309
20 6.046 4.556 1.951 12.554
21 7.827 4.606 2.290 14.723
22 6.379 4.565 2.205 13.148
23 5.281 4.595 2.945 12.821
24 5.596 4.550 2.025 12.170
25 4.123 4.564 0.847 9.533
26 5.800 4.561 1.949 12.310
27 3.528 4.567 2.606 10.700
28 5.249 4.558 1.622 11.428
29 4.335 4.576 2.711 11.621
30 3.883 4.559 2.138 10.579
31 4.293 4.533 1.479 10.305
32 5.814 4.570 2.875 13.260
33 1.025 2.788 0.014 3.827
34 1.022 2.637 0.005 3.665
35 1.031 2.768 0.010 3.809
36 1.034 2.785 0.012 3.831
37 0.996 2.489 0.006 3.491
38 1.026 2.773 0.011 3.811
39 1.023 2.761 0.009 3.793
40 1.022 2.750 0.006 3.779
41 1.023 2.770 0.011 3.803
42 1.064 2.728 0.041 3.833
43 1.020 2.654 0.006 3.680
44 1.020 2.785 0.010 3.816
45 1.025 2.798 0.013 3.836
46 1.030 2.503 0.033 3.566
47 1.028 2.752 0.009 3.790
48 1.034 2.752 0.009 3.795
49 1.026 2.788 0.011 3.826
50 1.021 2.780 0.010 3.812
51 1.021 2.739 0.010 3.770
52 1.024 2.768 0.010 3.802
53 1.035 2.782 0.011 3.828
54 1.020 2.734 0.010 3.765
55 1.021 2.778 0.009 3.808
56 1.026 2.760 0.007 3.793
57 1.032 2.759 0.010 3.801
58 1.028 2.750 0.010 3.788
59 1.020 2.785 0.011 3.815
60 1.019 2.790 0.010 3.819
61 1.024 2.785 0.011 3.820
62 1.020 2.773 0.010 3.803
63 1.030 2.747 0.009 3.786
64 1.052 2.769 0.011 3.832
65 1.025 2.776 0.011 3.812
66 1.031 2.744 0.014 3.790
67 1.028 2.760 0.010 3.798
68 1.026 2.771 0.011 3.808
69 1.028 2.779 0.012 3.819
70 1.030 2.770 0.011 3.811
71 0.977 1.327 0.005 2.308
72 1.020 2.790 0.010 3.820
73 1.034 2.763 0.011 3.808
74 1.041 2.764 0.011 3.816
75 1.011 2.729 0.011 3.751
76 1.020 2.773 0.008 3.802
77 1.024 2.789 0.010 3.823
78 1.023 2.789 0.011 3.824
79 1.035 2.761 0.010 3.805
80 1.035 2.767 0.010 3.812
81 1.027 2.764 0.009 3.800
82 1.023 2.771 0.013 3.807
83 1.021 2.760 0.011 3.791
84 1.030 2.773 0.010 3.813
85 1.028 2.774 0.012 3.814
86 1.026 2.758 0.011 3.794
87 1.019 2.771 0.009 3.799
88 1.023 2.738 0.007 3.768
89 1.029 2.764 0.011 3.804
90 1.024 2.751 0.010 3.784
91 1.019 2.765 0.009 3.792
92 1.019 2.780 0.009 3.808
93 1.023 2.787 0.011 3.821
94 1.021 2.783 0.012 3.816
95 1.025 2.754 0.009 3.789
96 1.037 2.745 0.010 3.792
97 0.991 0.978 0.000 1.969
98 0.582 0.818 0.150 1.550
99 0.808 2.004 0.028 2.840
100 0.579 1.474 0.017 2.069
101 0.592 1.479 0.020 2.092
102 0.579 1.463 0.017 2.059
103 0.574 1.296 0.034 1.904
104 0.576 1.410 0.033 2.019
105 0.128 0.003 0.000 0.131
106 0.111 0.002 0.000 0.114
107 0.122 0.003 0.000 0.125
108 0.123 0.002 0.000 0.126
109 0.133 0.004 0.000 0.137
110 0.124 0.003 0.000 0.128
111 0.124 0.003 0.000 0.127
112 0.127 0.003 0.000 0.129
113 0.125 0.003 0.000 0.128
114 0.012 0.000 0.000 0.012
115 0.116 0.002 0.000 0.117
116 0.123 0.002 0.000 0.125
117 0.120 0.002 0.000 0.123
118 0.121 0.002 0.000 0.123
119 0.115 0.002 0.000 0.118
120 0.115 0.000 0.000 0.115
--------------------------------------------------
tot 222.10 331.67 67.07 620.84
total amount of memory used by VASP MPI-rank0 668795. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 23571. kBytes
fftplans : 30894. kBytes
grid : 90339. kBytes
one-center: 1866. kBytes
wavefun : 492125. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3257.197
User time (sec): 2432.666
System time (sec): 824.531
Elapsed time (sec): 3261.024
Maximum memory used (kb): 1207700.
Average memory used (kb): N/A
Minor page faults: 1149042
Major page faults: 0
Voluntary context switches: 113056