vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.04.22 14:22:15
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77 0.99
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 5 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (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 0.830 0.048 0.293- 45 1.77 82 1.78 51 1.87 72 1.88 79 1.93 58 1.96
2 0.831 0.046 0.232- 84 1.76 43 1.76 58 1.86 79 1.90 50 1.90 73 1.92
3 0.083 0.295 0.287- 56 1.66 60 1.73 46 1.75 49 1.76 61 1.82
4 0.069 0.297 0.228- 47 1.75 48 1.76 57 1.79 54 1.87 61 1.90 60 2.12
5 0.822 0.295 0.212- 57 1.66 44 1.66 43 1.67 74 1.67 10 2.60
6 0.873 0.298 0.317- 75 1.52 56 1.67 42 1.76 45 1.77
7 0.080 0.045 0.211- 50 1.66 53 1.66 87 1.68 48 1.69 9 2.52
8 0.081 0.046 0.312- 51 1.64 52 1.65 89 1.70 46 1.71 9 2.52
9 0.080 0.045 0.261- 46 1.76 58 1.79 89 1.79 87 1.79 59 1.79 48 1.85 7 2.52 8 2.52
10 0.827 0.295 0.264- 80 1.72 42 1.77 45 1.80 61 1.81 44 1.86 43 1.87 5 2.60
11 0.329 0.047 0.292- 65 1.76 102 1.77 52 1.84 71 1.88 59 1.93 78 1.95
12 0.330 0.044 0.231- 104 1.76 63 1.78 59 1.87 78 1.88 70 1.91 53 1.91
13 0.567 0.295 0.285- 80 1.70 81 1.70 76 1.73 66 1.75 69 1.76
14 0.570 0.295 0.225- 68 1.75 67 1.75 77 1.76 74 1.79 81 1.99
15 0.321 0.296 0.210- 54 1.64 63 1.67 77 1.68 64 1.68 20 2.57
16 0.356 0.294 0.313- 55 1.59 76 1.65 65 1.73 62 1.74 20 2.60
17 0.581 0.043 0.211- 73 1.65 70 1.66 107 1.68 68 1.70 19 2.53
18 0.579 0.048 0.312- 72 1.64 71 1.66 109 1.69 66 1.71 19 2.51
19 0.581 0.044 0.262- 66 1.76 107 1.78 79 1.78 78 1.78 109 1.79 68 1.89 18 2.51 17 2.53
20 0.326 0.294 0.262- 60 1.71 65 1.76 81 1.77 62 1.78 63 1.83 64 1.87 15 2.57 16 2.60
21 0.835 0.542 0.292- 42 1.76 85 1.78 91 1.87 112 1.90 98 1.90 119 1.92
22 0.827 0.545 0.232- 83 1.77 90 1.77 44 1.77 119 1.87 98 1.89 113 1.94
23 0.079 0.795 0.291- 89 1.77 86 1.77 96 1.86 101 1.89 95 1.89 100 1.92
24 0.081 0.793 0.231- 88 1.76 87 1.78 100 1.89 94 1.89 97 1.89 101 1.91
25 0.829 0.795 0.212- 97 1.66 114 1.66 83 1.68 84 1.68 30 2.52
26 0.832 0.795 0.313- 96 1.66 115 1.67 82 1.70 85 1.71 30 2.52
27 0.064 0.546 0.208- 93 1.60 90 1.63 88 1.72 47 1.73 29 2.58
28 0.082 0.543 0.311- 91 1.63 92 1.65 86 1.68 49 1.70 29 2.55
29 0.081 0.545 0.260- 88 1.76 49 1.78 98 1.80 47 1.81 99 1.81 86 1.82 28 2.55 27 2.58
30 0.831 0.795 0.262- 101 1.78 120 1.79 85 1.79 83 1.80 82 1.80 84 1.81 25 2.52 26 2.52
31 0.327 0.543 0.293- 62 1.77 105 1.78 92 1.80 111 1.83 99 1.93 118 1.98
32 0.343 0.545 0.235- 118 1.73 103 1.73 64 1.74 99 1.83 110 1.83
33 0.582 0.795 0.292- 109 1.77 106 1.77 115 1.85 116 1.88 120 1.89 121 1.94
34 0.581 0.795 0.232- 107 1.77 108 1.78 121 1.87 114 1.88 120 1.89 117 1.90
35 0.331 0.794 0.211- 94 1.65 117 1.67 104 1.68 103 1.69 40 2.53
36 0.330 0.795 0.312- 95 1.65 116 1.66 102 1.69 105 1.70 40 2.51
37 0.579 0.546 0.212- 113 1.63 108 1.68 110 1.68 67 1.69 39 2.56
38 0.579 0.542 0.313- 112 1.68 106 1.69 111 1.71 69 1.71 39 2.52
39 0.584 0.546 0.263- 119 1.75 69 1.76 106 1.78 108 1.78 118 1.79 67 1.93 38 2.52 37 2.56
40 0.330 0.795 0.262- 100 1.78 102 1.78 121 1.79 104 1.80 105 1.80 103 1.83 36 2.51 35 2.53
41 0.786 0.478 0.380- 177 1.97 179 2.00
42 0.837 0.393 0.291- 6 1.76 21 1.76 10 1.77
43 0.823 0.194 0.235- 5 1.67 2 1.76 10 1.87
44 0.822 0.395 0.236- 5 1.66 22 1.77 10 1.86
45 0.834 0.198 0.292- 1 1.77 6 1.77 10 1.80
46 0.085 0.147 0.287- 8 1.71 3 1.75 9 1.76
47 0.080 0.443 0.233- 27 1.73 4 1.75 29 1.81
48 0.080 0.149 0.234- 7 1.69 4 1.76 9 1.85
49 0.085 0.444 0.286- 28 1.70 3 1.76 29 1.78
50 0.942 0.046 0.204- 7 1.66 2 1.90
51 0.945 0.049 0.318- 8 1.64 1 1.87
52 0.219 0.046 0.318- 8 1.65 11 1.84
53 0.218 0.044 0.204- 7 1.66 12 1.91
54 0.186 0.295 0.203- 15 1.64 4 1.87
55 0.243 0.294 0.331- 16 1.59
56 0.014 0.296 0.316- 3 1.66 6 1.67
57 0.958 0.296 0.204- 5 1.66 4 1.79
58 0.929 0.049 0.261- 9 1.79 2 1.86 1 1.96
59 0.232 0.046 0.261- 9 1.79 12 1.87 11 1.93
60 0.181 0.295 0.261- 20 1.71 3 1.73 4 2.12
61 0.979 0.295 0.260- 10 1.81 3 1.82 4 1.90
62 0.334 0.394 0.288- 16 1.74 31 1.77 20 1.78
63 0.327 0.194 0.234- 15 1.67 12 1.78 20 1.83
64 0.326 0.398 0.234- 15 1.68 32 1.74 20 1.87
65 0.334 0.195 0.288- 16 1.73 11 1.76 20 1.76
66 0.579 0.147 0.287- 18 1.71 13 1.75 19 1.76
67 0.580 0.438 0.234- 37 1.69 14 1.75 39 1.93
68 0.581 0.151 0.233- 17 1.70 14 1.75 19 1.89
69 0.580 0.443 0.288- 38 1.71 13 1.76 39 1.76
70 0.443 0.044 0.204- 17 1.66 12 1.91
71 0.442 0.048 0.318- 18 1.66 11 1.88
72 0.714 0.050 0.319- 18 1.64 1 1.88
73 0.719 0.044 0.204- 17 1.65 2 1.92
74 0.687 0.295 0.203- 5 1.67 14 1.79
75 0.804 0.310 0.342- 6 1.52
76 0.496 0.294 0.315- 16 1.65 13 1.73
77 0.459 0.296 0.202- 15 1.68 14 1.76
78 0.430 0.047 0.261- 19 1.78 12 1.88 11 1.95
79 0.732 0.048 0.262- 19 1.78 2 1.90 1 1.93
80 0.681 0.295 0.264- 13 1.70 10 1.72
81 0.476 0.296 0.258- 13 1.70 20 1.77 14 1.99
82 0.831 0.898 0.289- 26 1.70 1 1.78 30 1.80
83 0.828 0.694 0.236- 25 1.68 22 1.77 30 1.80
84 0.830 0.897 0.235- 25 1.68 2 1.76 30 1.81
85 0.831 0.693 0.289- 26 1.71 21 1.78 30 1.79
86 0.082 0.646 0.287- 28 1.68 23 1.77 29 1.82
87 0.080 0.944 0.234- 7 1.68 24 1.78 9 1.79
88 0.081 0.644 0.233- 27 1.72 24 1.76 29 1.76
89 0.080 0.944 0.288- 8 1.70 23 1.77 9 1.79
90 0.926 0.545 0.206- 27 1.63 22 1.77
91 0.947 0.542 0.318- 28 1.63 21 1.87
92 0.218 0.543 0.318- 28 1.65 31 1.80
93 0.182 0.546 0.193- 27 1.60
94 0.194 0.795 0.204- 35 1.65 24 1.89
95 0.193 0.795 0.318- 36 1.65 23 1.89
96 0.970 0.794 0.318- 26 1.66 23 1.86
97 0.966 0.794 0.205- 25 1.66 24 1.89
98 0.929 0.543 0.261- 29 1.80 22 1.89 21 1.90
99 0.235 0.544 0.261- 29 1.81 32 1.83 31 1.93
100 0.179 0.794 0.261- 40 1.78 24 1.89 23 1.92
101 0.982 0.794 0.261- 30 1.78 23 1.89 24 1.91
102 0.331 0.897 0.288- 36 1.69 11 1.77 40 1.78
103 0.330 0.691 0.235- 35 1.69 32 1.73 40 1.83
104 0.331 0.896 0.235- 35 1.68 12 1.76 40 1.80
105 0.330 0.692 0.288- 36 1.70 31 1.78 40 1.80
106 0.581 0.645 0.290- 38 1.69 33 1.77 39 1.78
107 0.582 0.944 0.235- 17 1.68 34 1.77 19 1.78
108 0.581 0.645 0.236- 37 1.68 34 1.78 39 1.78
109 0.579 0.944 0.288- 18 1.69 33 1.77 19 1.79
110 0.439 0.546 0.206- 37 1.68 32 1.83
111 0.437 0.542 0.318- 38 1.71 31 1.83
112 0.720 0.540 0.319- 38 1.68 21 1.90
113 0.714 0.546 0.204- 37 1.63 22 1.94
114 0.691 0.795 0.205- 25 1.66 34 1.88
115 0.693 0.796 0.319- 26 1.67 33 1.85
116 0.467 0.795 0.319- 36 1.66 33 1.88
117 0.470 0.793 0.205- 35 1.67 34 1.90
118 0.433 0.543 0.262- 32 1.73 39 1.79 31 1.98
119 0.732 0.542 0.262- 39 1.75 22 1.87 21 1.92
120 0.679 0.795 0.262- 30 1.79 34 1.89 33 1.89
121 0.482 0.794 0.262- 40 1.79 34 1.87 33 1.94
122 0.491 0.447 0.373- 178 1.32
123 0.264 0.175 0.821-
124 0.184 0.200 0.798-
125 0.299 0.855 0.802- 160 1.14
126 0.286 0.607 0.785- 161 1.09
127 0.410 0.690 0.790- 161 1.12
128 0.348 0.814 0.754- 162 1.08
129 0.225 0.732 0.749- 162 1.09
130 0.336 0.566 0.737- 163 1.09
131 0.460 0.648 0.743- 163 1.09
132 0.397 0.775 0.707- 164 1.09
133 0.274 0.693 0.702- 164 1.09
134 0.387 0.528 0.690- 165 1.09
135 0.510 0.609 0.695- 165 1.09
136 0.449 0.737 0.660- 166 1.09
137 0.326 0.655 0.654- 166 1.09
138 0.438 0.489 0.642- 167 1.09
139 0.562 0.571 0.648- 167 1.09
140 0.502 0.697 0.613- 168 1.09
141 0.378 0.616 0.607- 168 1.09
142 0.490 0.448 0.596- 169 1.09
143 0.613 0.531 0.601- 169 1.09
144 0.550 0.654 0.565- 170 1.09
145 0.426 0.572 0.560- 170 1.09
146 0.540 0.405 0.549- 171 1.10
147 0.662 0.491 0.552- 171 1.09
148 0.584 0.612 0.517- 172 1.09
149 0.466 0.520 0.513- 172 1.09
150 0.594 0.363 0.502- 173 1.10
151 0.709 0.459 0.504- 173 1.09
152 0.607 0.573 0.469- 174 1.10
153 0.502 0.468 0.466- 174 1.09
154 0.649 0.330 0.455- 175 1.10
155 0.751 0.439 0.456- 175 1.09
156 0.625 0.543 0.422- 176 1.08
157 0.536 0.425 0.420- 176 1.04
158 0.674 0.339 0.389- 177 1.11
159 0.765 0.350 0.419-
160 0.261 0.766 0.803- 125 1.14 161 1.43
161 0.318 0.694 0.784- 126 1.09 127 1.12 160 1.43 162 1.52
162 0.313 0.730 0.755- 128 1.08 129 1.09 163 1.49 161 1.52
163 0.372 0.651 0.736- 130 1.09 131 1.09 164 1.49 162 1.49
164 0.362 0.689 0.708- 133 1.09 132 1.09 165 1.49 163 1.49
165 0.422 0.613 0.689- 134 1.09 135 1.09 166 1.49 164 1.49
166 0.414 0.651 0.661- 136 1.09 137 1.09 167 1.48 165 1.49
167 0.473 0.575 0.642- 138 1.09 139 1.09 166 1.48 168 1.48
168 0.466 0.612 0.613- 140 1.09 141 1.09 169 1.48 167 1.48
169 0.524 0.534 0.594- 142 1.09 143 1.09 168 1.48 170 1.48
170 0.515 0.569 0.566- 144 1.09 145 1.09 169 1.48 171 1.49
171 0.573 0.491 0.547- 147 1.09 146 1.10 172 1.48 170 1.49
172 0.556 0.524 0.519- 149 1.09 148 1.09 171 1.48 173 1.49
173 0.618 0.452 0.499- 151 1.09 150 1.10 174 1.47 172 1.49
174 0.590 0.483 0.472- 153 1.09 152 1.10 173 1.47 175 1.48
175 0.661 0.422 0.452- 155 1.09 154 1.10 176 1.47 174 1.48
176 0.617 0.453 0.425- 157 1.04 156 1.08 177 1.37 175 1.47
177 0.679 0.405 0.405- 158 1.11 176 1.37 41 1.97
178 0.394 0.477 0.384- 122 1.32
179 0.783 0.627 0.400- 41 2.00
180 0.893 0.969 0.380-
LATTYP: Found a simple tetragonal cell.
ALAT = 11.8052891300
C/A-ratio = 4.2353897011
Lattice vectors:
A1 = ( 11.8052891300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 11.8052891300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 50.0000000000)
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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 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 : 6968.2426
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
position of ions in fractional coordinates (direct lattice)
0.830230370 0.048326010 0.292844660
0.830996430 0.045665150 0.232187290
0.082570090 0.294904330 0.286833150
0.068628280 0.296606100 0.228184170
0.822433640 0.295460290 0.212104300
0.873010690 0.298245960 0.316649060
0.079888230 0.044580580 0.210685180
0.081314690 0.046349350 0.311518490
0.080430780 0.044516020 0.261029240
0.826905630 0.295025740 0.264096100
0.329430510 0.046505140 0.291681040
0.330122560 0.044411800 0.231447960
0.566535730 0.295264150 0.284829720
0.569566150 0.294869880 0.225479310
0.321000440 0.295644330 0.210377060
0.356368460 0.293857170 0.313385420
0.581260030 0.043461600 0.210921310
0.579158280 0.047737990 0.311700070
0.580730630 0.044460500 0.261530600
0.325964780 0.293633570 0.261844540
0.834613590 0.542370700 0.292007410
0.827389890 0.544673850 0.232116520
0.079469040 0.794673460 0.291244100
0.080966850 0.793396590 0.231210330
0.829350130 0.794682230 0.211869950
0.831724240 0.795443690 0.312721080
0.063617280 0.546193030 0.208276980
0.081892330 0.543309300 0.310553780
0.081479250 0.544853000 0.259651080
0.830723860 0.795481040 0.262293940
0.326906910 0.542681170 0.292659840
0.343170160 0.544909990 0.234573370
0.581927980 0.794813980 0.292435330
0.580806450 0.794710080 0.232418900
0.330869930 0.793976910 0.211024410
0.329806930 0.795277320 0.311743660
0.578873980 0.545952760 0.211760820
0.579407280 0.541503360 0.313290960
0.584248090 0.546109780 0.262868870
0.330119720 0.795472540 0.261610500
0.786479750 0.478095800 0.380461970
0.837040920 0.393069550 0.290875100
0.823312380 0.194057540 0.235263530
0.821613150 0.395488570 0.235507160
0.834286050 0.198115090 0.291904780
0.084769550 0.146615430 0.286787120
0.080168380 0.443135240 0.232646040
0.080003270 0.149455780 0.233554400
0.085410490 0.443793200 0.286102230
0.941632150 0.045607700 0.204478450
0.945486820 0.048639390 0.318370830
0.219009810 0.045592070 0.317626060
0.217769730 0.043863440 0.203951940
0.185871850 0.294849630 0.202997520
0.243121730 0.294093340 0.330509220
0.014122630 0.296113720 0.315798080
0.958321070 0.295891490 0.203577390
0.929154260 0.048709490 0.261366060
0.232252220 0.045879040 0.260743760
0.180921090 0.295177340 0.261305730
0.979227080 0.295260920 0.259893620
0.333526710 0.393903850 0.288433590
0.326750550 0.194493500 0.233813360
0.325806890 0.398351680 0.233698730
0.334313480 0.195175740 0.288334630
0.578516350 0.147372740 0.286987710
0.580193180 0.438224620 0.233876570
0.580562140 0.151216690 0.233335980
0.580455040 0.442959060 0.288319860
0.443494320 0.043652450 0.204261090
0.441615150 0.048457180 0.318322900
0.714412130 0.049710310 0.318722600
0.718563580 0.044042910 0.204384490
0.686876870 0.294944930 0.202804100
0.803797360 0.309640360 0.342181950
0.495599280 0.294205890 0.315136180
0.458760440 0.296062940 0.201911320
0.429586890 0.046565080 0.260766910
0.731565750 0.047956450 0.262040120
0.681083740 0.295158260 0.264358500
0.475572390 0.295632200 0.258467320
0.831087170 0.898237950 0.288877750
0.827809370 0.693623030 0.235529120
0.829777810 0.897343930 0.235250660
0.831221950 0.692570260 0.288690350
0.081765860 0.645787700 0.287107040
0.079668050 0.943544860 0.234370930
0.080958450 0.644432820 0.233352150
0.080165250 0.943536140 0.287677450
0.926099470 0.544512700 0.205530060
0.947387890 0.541786070 0.318149930
0.217785180 0.543331960 0.317887470
0.182312010 0.546100130 0.192663900
0.194012530 0.794920730 0.204438170
0.192780310 0.794820380 0.318048260
0.970429030 0.794117450 0.318096070
0.966452020 0.794063030 0.204698500
0.929439680 0.542500840 0.261233910
0.234545370 0.543618850 0.260763500
0.179490050 0.794492940 0.260923310
0.981588030 0.794281290 0.261333310
0.330897500 0.897183760 0.287960320
0.330227600 0.690962810 0.234578300
0.331488880 0.895757540 0.234572170
0.330284930 0.692192240 0.288041550
0.580927710 0.644956770 0.289787730
0.581807630 0.944254910 0.235015780
0.581324780 0.644777160 0.235834550
0.578996610 0.943675170 0.288368970
0.439143830 0.545976610 0.205725340
0.436590500 0.541730360 0.318463730
0.720140560 0.540007600 0.318615420
0.713560040 0.546334640 0.204220820
0.691312040 0.795013340 0.205278780
0.692699360 0.795671480 0.318717370
0.467229710 0.795061330 0.318648460
0.469625520 0.792929050 0.204981070
0.432651450 0.542790460 0.261942030
0.732177940 0.542352240 0.262097580
0.678868710 0.794838080 0.262274200
0.481602360 0.793870840 0.261582910
0.490864680 0.446905310 0.373363630
0.263691820 0.175016320 0.820643920
0.183520440 0.200164190 0.798134450
0.299041670 0.855460830 0.801854180
0.286075270 0.607314570 0.784661830
0.409860030 0.690302300 0.790186170
0.348388510 0.814057900 0.754106910
0.224538870 0.732222200 0.748765520
0.335816940 0.566333960 0.737096030
0.459799450 0.647734350 0.742654490
0.397407070 0.774700030 0.707154550
0.274061890 0.692507380 0.701527140
0.386540960 0.527603380 0.689536690
0.509981060 0.609241900 0.695432200
0.449091120 0.736589370 0.659962440
0.325709620 0.654848140 0.654075140
0.438354880 0.489188730 0.642369590
0.561593490 0.570948650 0.648293180
0.502170780 0.696832050 0.612551340
0.378021720 0.616170510 0.606854920
0.489547800 0.448454680 0.595672940
0.613171130 0.530675170 0.600690970
0.549521260 0.654388150 0.564705850
0.425926650 0.571911600 0.559880440
0.540033130 0.404947940 0.549198610
0.662371020 0.490729780 0.552437860
0.584013910 0.611920040 0.516580920
0.466278620 0.520429760 0.512920660
0.593691390 0.363208540 0.502307430
0.708544440 0.459252720 0.503770420
0.607019510 0.573368200 0.468686270
0.501855540 0.468103740 0.466085330
0.648867540 0.330068930 0.454682620
0.750590590 0.438847740 0.455706240
0.625171780 0.543393430 0.422399790
0.536425960 0.425320580 0.420250520
0.673698840 0.339253240 0.389103420
0.764588410 0.349973450 0.418989740
0.260631250 0.766474800 0.802545420
0.318241540 0.693657740 0.784103480
0.312769150 0.729666440 0.754979790
0.371611840 0.651262330 0.736247050
0.362312710 0.689204710 0.707968580
0.421780120 0.613071730 0.688892680
0.413903030 0.651060300 0.660630770
0.473376180 0.574797600 0.641681040
0.466358460 0.611606220 0.613350300
0.524445610 0.534090800 0.594466880
0.514835780 0.568828220 0.566046810
0.572753350 0.491264850 0.547035140
0.555551290 0.524173310 0.518716520
0.618479430 0.451928430 0.499339080
0.590229080 0.482579200 0.471540280
0.661487780 0.421660450 0.451814150
0.617488600 0.452759080 0.425356370
0.679005070 0.404629710 0.405058490
0.393975220 0.476632070 0.384330590
0.782995920 0.627226780 0.399623450
0.892705450 0.969132960 0.380010050
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
121 121
122 122
123 123
124 124
125 125
126 126
127 127
128 128
129 129
130 130
131 131
132 132
133 133
134 134
135 135
136 136
137 137
138 138
139 139
140 140
141 141
142 142
143 143
144 144
145 145
146 146
147 147
148 148
149 149
150 150
151 151
152 152
153 153
154 154
155 155
156 156
157 157
158 158
159 159
160 160
161 161
162 162
163 163
164 164
165 165
166 166
167 167
168 168
169 169
170 170
171 171
172 172
173 173
174 174
175 175
176 176
177 177
178 178
179 179
180 180
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042353897 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.042353897 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.020000000 0.000000000 0.000000000 1.000000000
Length of vectors
0.042353897 0.042353897 0.020000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.500000 0.500000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.042354 0.000000 0.000000 1.000000
0.000000 0.042354 0.000000 1.000000
0.042354 0.042354 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 478
number of dos NEDOS = 301 number of ions NIONS = 180
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 900000
max r-space proj IRMAX = 1473 max aug-charges IRDMAX= 4517
dimension x,y,z NGX = 60 NGY = 60 NGZ = 250
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 500
support grid NGXF= 120 NGYF= 120 NGZF= 500
ions per type = 41 80 38 18 3
NGX,Y,Z is equivalent to a cutoff of 8.45, 8.45, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.90, 16.90, 16.62 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. 19.25 19.25 81.54*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.318E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01 35.45
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77 0.99
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 775.0000 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 = 0.52E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 38.71 261.24
Fermi-wavevector in a.u.,A,eV,Ry = 0.787289 1.487761 8.433222 0.619824
Thomas-Fermi vector in A = 1.892000
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 90
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 : 6968.24
direct lattice vectors reciprocal lattice vectors
11.805289130 0.000000000 0.000000000 0.084707794 0.000000000 0.000000000
0.000000000 11.805289130 0.000000000 0.000000000 0.084707794 0.000000000
0.000000000 0.000000000 50.000000000 0.000000000 0.000000000 0.020000000
length of vectors
11.805289130 11.805289130 50.000000000 0.084707794 0.084707794 0.020000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.04235390 0.00000000 0.00000000 0.250
0.00000000 0.04235390 0.00000000 0.250
0.04235390 0.04235390 0.00000000 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.50000000 0.00000000 0.250
0.50000000 0.50000000 0.00000000 0.250
position of ions in fractional coordinates (direct lattice)
0.83023037 0.04832601 0.29284466
0.83099643 0.04566515 0.23218729
0.08257009 0.29490433 0.28683315
0.06862828 0.29660610 0.22818417
0.82243364 0.29546029 0.21210430
0.87301069 0.29824596 0.31664906
0.07988823 0.04458058 0.21068518
0.08131469 0.04634935 0.31151849
0.08043078 0.04451602 0.26102924
0.82690563 0.29502574 0.26409610
0.32943051 0.04650514 0.29168104
0.33012256 0.04441180 0.23144796
0.56653573 0.29526415 0.28482972
0.56956615 0.29486988 0.22547931
0.32100044 0.29564433 0.21037706
0.35636846 0.29385717 0.31338542
0.58126003 0.04346160 0.21092131
0.57915828 0.04773799 0.31170007
0.58073063 0.04446050 0.26153060
0.32596478 0.29363357 0.26184454
0.83461359 0.54237070 0.29200741
0.82738989 0.54467385 0.23211652
0.07946904 0.79467346 0.29124410
0.08096685 0.79339659 0.23121033
0.82935013 0.79468223 0.21186995
0.83172424 0.79544369 0.31272108
0.06361728 0.54619303 0.20827698
0.08189233 0.54330930 0.31055378
0.08147925 0.54485300 0.25965108
0.83072386 0.79548104 0.26229394
0.32690691 0.54268117 0.29265984
0.34317016 0.54490999 0.23457337
0.58192798 0.79481398 0.29243533
0.58080645 0.79471008 0.23241890
0.33086993 0.79397691 0.21102441
0.32980693 0.79527732 0.31174366
0.57887398 0.54595276 0.21176082
0.57940728 0.54150336 0.31329096
0.58424809 0.54610978 0.26286887
0.33011972 0.79547254 0.26161050
0.78647975 0.47809580 0.38046197
0.83704092 0.39306955 0.29087510
0.82331238 0.19405754 0.23526353
0.82161315 0.39548857 0.23550716
0.83428605 0.19811509 0.29190478
0.08476955 0.14661543 0.28678712
0.08016838 0.44313524 0.23264604
0.08000327 0.14945578 0.23355440
0.08541049 0.44379320 0.28610223
0.94163215 0.04560770 0.20447845
0.94548682 0.04863939 0.31837083
0.21900981 0.04559207 0.31762606
0.21776973 0.04386344 0.20395194
0.18587185 0.29484963 0.20299752
0.24312173 0.29409334 0.33050922
0.01412263 0.29611372 0.31579808
0.95832107 0.29589149 0.20357739
0.92915426 0.04870949 0.26136606
0.23225222 0.04587904 0.26074376
0.18092109 0.29517734 0.26130573
0.97922708 0.29526092 0.25989362
0.33352671 0.39390385 0.28843359
0.32675055 0.19449350 0.23381336
0.32580689 0.39835168 0.23369873
0.33431348 0.19517574 0.28833463
0.57851635 0.14737274 0.28698771
0.58019318 0.43822462 0.23387657
0.58056214 0.15121669 0.23333598
0.58045504 0.44295906 0.28831986
0.44349432 0.04365245 0.20426109
0.44161515 0.04845718 0.31832290
0.71441213 0.04971031 0.31872260
0.71856358 0.04404291 0.20438449
0.68687687 0.29494493 0.20280410
0.80379736 0.30964036 0.34218195
0.49559928 0.29420589 0.31513618
0.45876044 0.29606294 0.20191132
0.42958689 0.04656508 0.26076691
0.73156575 0.04795645 0.26204012
0.68108374 0.29515826 0.26435850
0.47557239 0.29563220 0.25846732
0.83108717 0.89823795 0.28887775
0.82780937 0.69362303 0.23552912
0.82977781 0.89734393 0.23525066
0.83122195 0.69257026 0.28869035
0.08176586 0.64578770 0.28710704
0.07966805 0.94354486 0.23437093
0.08095845 0.64443282 0.23335215
0.08016525 0.94353614 0.28767745
0.92609947 0.54451270 0.20553006
0.94738789 0.54178607 0.31814993
0.21778518 0.54333196 0.31788747
0.18231201 0.54610013 0.19266390
0.19401253 0.79492073 0.20443817
0.19278031 0.79482038 0.31804826
0.97042903 0.79411745 0.31809607
0.96645202 0.79406303 0.20469850
0.92943968 0.54250084 0.26123391
0.23454537 0.54361885 0.26076350
0.17949005 0.79449294 0.26092331
0.98158803 0.79428129 0.26133331
0.33089750 0.89718376 0.28796032
0.33022760 0.69096281 0.23457830
0.33148888 0.89575754 0.23457217
0.33028493 0.69219224 0.28804155
0.58092771 0.64495677 0.28978773
0.58180763 0.94425491 0.23501578
0.58132478 0.64477716 0.23583455
0.57899661 0.94367517 0.28836897
0.43914383 0.54597661 0.20572534
0.43659050 0.54173036 0.31846373
0.72014056 0.54000760 0.31861542
0.71356004 0.54633464 0.20422082
0.69131204 0.79501334 0.20527878
0.69269936 0.79567148 0.31871737
0.46722971 0.79506133 0.31864846
0.46962552 0.79292905 0.20498107
0.43265145 0.54279046 0.26194203
0.73217794 0.54235224 0.26209758
0.67886871 0.79483808 0.26227420
0.48160236 0.79387084 0.26158291
0.49086468 0.44690531 0.37336363
0.26369182 0.17501632 0.82064392
0.18352044 0.20016419 0.79813445
0.29904167 0.85546083 0.80185418
0.28607527 0.60731457 0.78466183
0.40986003 0.69030230 0.79018617
0.34838851 0.81405790 0.75410691
0.22453887 0.73222220 0.74876552
0.33581694 0.56633396 0.73709603
0.45979945 0.64773435 0.74265449
0.39740707 0.77470003 0.70715455
0.27406189 0.69250738 0.70152714
0.38654096 0.52760338 0.68953669
0.50998106 0.60924190 0.69543220
0.44909112 0.73658937 0.65996244
0.32570962 0.65484814 0.65407514
0.43835488 0.48918873 0.64236959
0.56159349 0.57094865 0.64829318
0.50217078 0.69683205 0.61255134
0.37802172 0.61617051 0.60685492
0.48954780 0.44845468 0.59567294
0.61317113 0.53067517 0.60069097
0.54952126 0.65438815 0.56470585
0.42592665 0.57191160 0.55988044
0.54003313 0.40494794 0.54919861
0.66237102 0.49072978 0.55243786
0.58401391 0.61192004 0.51658092
0.46627862 0.52042976 0.51292066
0.59369139 0.36320854 0.50230743
0.70854444 0.45925272 0.50377042
0.60701951 0.57336820 0.46868627
0.50185554 0.46810374 0.46608533
0.64886754 0.33006893 0.45468262
0.75059059 0.43884774 0.45570624
0.62517178 0.54339343 0.42239979
0.53642596 0.42532058 0.42025052
0.67369884 0.33925324 0.38910342
0.76458841 0.34997345 0.41898974
0.26063125 0.76647480 0.80254542
0.31824154 0.69365774 0.78410348
0.31276915 0.72966644 0.75497979
0.37161184 0.65126233 0.73624705
0.36231271 0.68920471 0.70796858
0.42178012 0.61307173 0.68889268
0.41390303 0.65106030 0.66063077
0.47337618 0.57479760 0.64168104
0.46635846 0.61160622 0.61335030
0.52444561 0.53409080 0.59446688
0.51483578 0.56882822 0.56604681
0.57275335 0.49126485 0.54703514
0.55555129 0.52417331 0.51871652
0.61847943 0.45192843 0.49933908
0.59022908 0.48257920 0.47154028
0.66148778 0.42166045 0.45181415
0.61748860 0.45275908 0.42535637
0.67900507 0.40462971 0.40505849
0.39397522 0.47663207 0.38433059
0.78299592 0.62722678 0.39962345
0.89270545 0.96913296 0.38001005
position of ions in cartesian coordinates (Angst):
9.80110956 0.57050252 14.64223300
9.81015312 0.53909030 11.60936450
0.97476379 3.48143088 14.34165750
0.81017669 3.50152077 11.40920850
9.70906691 3.48799415 10.60521500
10.30614361 3.52087979 15.83245300
0.94310365 0.52628664 10.53425900
0.95994343 0.54716748 15.57592450
0.94950861 0.52552449 13.05146200
9.76186005 3.48286416 13.20480500
3.88902242 0.54900662 14.58405200
3.89719227 0.52429414 11.57239800
6.68811810 3.48567866 14.24148600
6.72389308 3.48102419 11.27396550
3.78950301 3.49016680 10.51885300
4.20703271 3.46906885 15.66927100
6.86194271 0.51307675 10.54606550
6.83713095 0.56356077 15.58500350
6.85569299 0.52486906 13.07653000
3.84810847 3.46642919 13.09222700
9.85285474 6.40284293 14.60037050
9.76757687 6.43003228 11.60582600
0.93815499 9.38134996 14.56220500
0.95583707 9.36627614 11.56051650
9.79071807 9.38145349 10.59349750
9.81874513 9.39044275 15.63605400
0.75102038 6.44796664 10.41384900
0.96676263 6.41392337 15.52768900
0.96188610 6.43214720 12.98255400
9.80693535 9.39088367 13.11469700
3.85923059 6.40650812 14.63299200
4.05122296 6.43281998 11.72866850
6.86982806 9.38300884 14.62176650
6.85658807 9.38178227 11.62094500
3.90601519 9.37312699 10.55122050
3.89346617 9.38847870 15.58718300
6.83377470 6.44513018 10.58804100
6.84007046 6.39260373 15.66454800
6.89721763 6.44698385 13.14344350
3.89715874 9.39078333 13.08052500
9.28462084 5.64405915 19.02309850
9.88151007 4.64029969 14.54375500
9.71944069 2.29090537 11.76317650
9.69938079 4.66885692 11.77535800
9.84898804 2.33880592 14.59523900
1.00072905 1.73083754 14.33935600
0.94641090 5.23133963 11.63230200
0.94446173 1.76436870 11.67772000
1.00829553 5.23910704 14.30511150
11.11623978 0.53841209 10.22392250
11.16174528 0.57420206 15.91854150
2.58547413 0.53822757 15.88130300
2.57083463 0.51782059 10.19759700
2.19427093 3.48078513 10.14987600
2.87012232 3.47185691 16.52546100
0.16672173 3.49570808 15.78990400
11.31325731 3.49308459 10.17886950
10.96893469 0.57502961 13.06830300
2.74180461 0.54161533 13.03718800
2.13582578 3.48465384 13.06528650
11.56005880 3.48564053 12.99468100
3.93737924 4.65014884 14.42167950
3.85738472 2.29605200 11.69066800
3.84624454 4.70265676 11.68493650
3.94666729 2.30410604 14.41673150
6.82955278 1.73977781 14.34938550
6.84934824 5.17336834 11.69382850
6.85370392 1.78515675 11.66679900
6.85243957 5.22925978 14.41599300
5.23557868 0.51532979 10.21305450
5.21339453 0.57205102 15.91614500
8.43384175 0.58684458 15.93613000
8.48285082 0.51993929 10.21922450
8.10878005 3.48191018 10.14020500
9.48906024 3.65539398 17.10909750
5.85069279 3.47318560 15.75680900
5.41579964 3.49510861 10.09556600
5.07139744 0.54971423 13.03834550
8.63634520 0.56613976 13.10200600
8.04039047 3.48442860 13.21792500
5.61426957 3.49002360 12.92336600
9.81122433 10.60395871 14.44388750
9.77252896 8.18842042 11.77645600
9.79576696 10.59340454 11.76253300
9.81281545 8.17599216 14.43451750
0.96526962 7.62371052 14.35535200
0.94050436 11.13881988 11.71854650
0.95573791 7.60771576 11.66760750
0.94637395 11.13871694 14.38387250
10.93287201 6.42812986 10.27650300
11.18418796 6.39594120 15.90749650
2.57101702 6.41419088 15.89437350
2.15224599 6.44686993 9.63319500
2.29037401 9.38426905 10.22190850
2.27582730 9.38308439 15.90241300
11.45619528 9.37478610 15.90480350
11.40924553 9.37414366 10.23492500
10.97230415 6.40437927 13.06169550
2.76887591 6.41757770 13.03817500
2.11893194 9.37921887 13.04616550
11.58793050 9.37672028 13.06666550
3.90634066 10.59151369 14.39801600
3.89843230 8.15701575 11.72891500
3.91332207 10.57467675 11.72860850
3.89910909 8.17152953 14.40207750
6.85801958 7.61390115 14.48938650
6.86840729 11.14720222 11.75078900
6.86270711 7.61178080 11.79172750
6.83522239 11.14035823 14.41844850
5.18421988 6.44541174 10.28626700
5.15407708 6.39528353 15.92318650
8.50146753 6.37494585 15.93077100
8.42378258 6.44963839 10.21104100
8.16113851 9.38536234 10.26393900
8.17751622 9.39313187 15.93586850
5.51578182 9.38592888 15.93242300
5.54406505 9.36075669 10.24905350
5.10757546 6.40779832 13.09710150
8.64357228 6.40262500 13.10487900
8.01424140 9.38329335 13.11371000
5.68545511 9.37187480 13.07914550
5.79479947 5.27584640 18.66818150
3.11295818 2.06611826 41.03219600
2.16651186 2.36299614 39.90672250
3.53027338 10.09896244 40.09270900
3.37720128 7.16952409 39.23309150
4.83851616 8.14921824 39.50930850
4.11282709 9.61018888 37.70534550
2.65074628 8.64409478 37.43827600
3.96441607 6.68573614 36.85480150
5.42806545 7.64669128 37.13272450
4.69150536 9.14555784 35.35772750
3.23537985 8.17524985 35.07635700
4.56322779 6.22851045 34.47683450
6.02047386 7.19227678 34.77161000
5.30165052 8.69565048 32.99812200
3.84509624 7.73067163 32.70375700
5.17490610 5.77501440 32.11847950
6.62977352 6.74021389 32.41465900
5.92827125 8.22630383 30.62756700
4.46265570 7.27407102 30.34274600
5.77925332 5.29413716 29.78364700
7.23866248 6.26477382 30.03454850
6.48725736 7.72524131 28.23529250
5.02818725 6.75158179 27.99402200
6.37524724 4.78052751 27.45993050
7.81948140 5.79320694 27.62189300
6.89445306 7.22389300 25.82904600
5.50455392 6.14382379 25.64603300
7.00869851 4.28778183 25.11537150
8.36457198 5.42161114 25.18852100
7.16604082 6.76877738 23.43431350
5.92454975 5.52609999 23.30426650
7.66006892 3.89655915 22.73413100
8.86093893 5.18072445 22.78531200
7.38033362 6.41491655 21.11998950
6.33266355 5.02103242 21.01252600
7.95320959 4.00498259 19.45517100
9.02618725 4.13153777 20.94948700
3.07682726 9.04845662 40.12727100
3.75693339 8.18883018 39.20517400
3.69233025 8.61392329 37.74898950
4.38698522 7.68834011 36.81235250
4.27720630 8.13626087 35.39842900
4.97923627 7.23748903 34.44463400
4.88624494 7.68595508 33.03153850
5.58834267 6.78565186 32.08405200
5.50549646 7.22018826 30.66751500
6.19123206 6.30509632 29.72334400
6.07778524 6.71518160 28.30234050
6.76151890 5.79952359 27.35175700
6.55844360 6.18801748 25.93582600
7.30132849 5.33514578 24.96695400
6.96782494 5.69698698 23.57701400
7.80905450 4.97782353 22.59070750
7.28963146 5.34495185 21.26781850
8.01585117 4.77677072 20.25292450
4.65099138 5.62677939 19.21652950
9.24349322 7.40459349 19.98117250
10.53864595 11.44089480 19.00050250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 126603
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 126630
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 126630
k-point 4 : 0.5000 0.5000 0.0000 plane waves: 126664
maximum and minimum number of plane-waves per node : 126664 126603
maximum number of plane-waves: 126664
maximum index in each direction:
IXMAX= 19 IYMAX= 19 IZMAX= 81
IXMIN= -19 IYMIN= -19 IZMIN= -81
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
WARNING: aliasing errors must be expected set NGZ to 336 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 2456427. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 18435. kBytes
fftplans : 124726. kBytes
grid : 324979. kBytes
one-center: 552. kBytes
wavefun : 1957735. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 39 NGY = 39 NGZ =163
(NGX =120 NGY =120 NGZ =500)
gives a total of 247923 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 775.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1395
Maximum index for augmentation-charges 2111 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.093
Maximum number of real-space cells 4x 4x 1
Maximum number of reciprocal cells 2x 2x 6
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.7420874E+04 (-0.2735008E+05)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -779289.75574698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2282.02314258
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = 0.00830779
eigenvalues EBANDS = -3087.53690692
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 7420.87363792 eV
energy without entropy = 7420.86533013 energy(sigma->0) = 7420.87086865
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) :-0.7204666E+04 (-0.6871028E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -779289.75574698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2282.02314258
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03128491
eigenvalues EBANDS = -10292.16316060
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 216.20779153 eV
energy without entropy = 216.23907645 energy(sigma->0) = 216.21821984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1496946E+04 (-0.1487170E+04)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -779289.75574698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2282.02314258
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03768915
eigenvalues EBANDS = -11789.10271444
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1280.73816654 eV
energy without entropy = -1280.70047739 energy(sigma->0) = -1280.72560349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) :-0.5318716E+02 (-0.5285025E+02)
number of electron 775.0000000 magnetization
augmentation part 775.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -779289.75574698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2282.02314258
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03095160
eigenvalues EBANDS = -11842.29661400
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1333.92532855 eV
energy without entropy = -1333.89437695 energy(sigma->0) = -1333.91501135
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4880
total energy-change (2. order) :-0.1615990E+01 (-0.1610109E+01)
number of electron 774.9999481 magnetization
augmentation part 56.9981896 magnetization
Broyden mixing:
rms(total) = 0.83930E+01 rms(broyden)= 0.83858E+01
rms(prec ) = 0.84770E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -779289.75574698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2282.02314258
PAW double counting = 34347.35048480 -33780.84744713
entropy T*S EENTRO = -0.03094495
eigenvalues EBANDS = -11843.91261076
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1335.54131867 eV
energy without entropy = -1335.51037372 energy(sigma->0) = -1335.53100369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.1410265E+03 (-0.5345621E+02)
number of electron 774.9999548 magnetization
augmentation part 45.8231460 magnetization
Broyden mixing:
rms(total) = 0.38937E+01 rms(broyden)= 0.38910E+01
rms(prec ) = 0.39084E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1103
1.1103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -780818.69522429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2376.50979389
PAW double counting = 53904.90293556 -53361.94144179
entropy T*S EENTRO = -0.06782916
eigenvalues EBANDS = -10244.85488494
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1194.51484696 eV
energy without entropy = -1194.44701781 energy(sigma->0) = -1194.49223725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.5470122E+01 (-0.4039731E+01)
number of electron 774.9999546 magnetization
augmentation part 45.2792418 magnetization
Broyden mixing:
rms(total) = 0.17676E+01 rms(broyden)= 0.17671E+01
rms(prec ) = 0.17804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2602
1.0899 1.4304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781114.49711674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2390.15391773
PAW double counting = 72428.32131597 -71884.07931895
entropy T*S EENTRO = -0.06189006
eigenvalues EBANDS = -9958.51343653
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1189.04472482 eV
energy without entropy = -1188.98283476 energy(sigma->0) = -1189.02409480
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.2004167E+01 (-0.1635033E+01)
number of electron 774.9999546 magnetization
augmentation part 45.2692093 magnetization
Broyden mixing:
rms(total) = 0.97365E+00 rms(broyden)= 0.97352E+00
rms(prec ) = 0.10015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2022
1.7423 1.1215 0.7428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781354.24353843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2398.26018118
PAW double counting = 82602.91835991 -82059.00925654
entropy T*S EENTRO = -0.10496409
eigenvalues EBANDS = -9724.49314401
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.04055821 eV
energy without entropy = -1186.93559411 energy(sigma->0) = -1187.00557018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.1593925E+00 (-0.2681204E+01)
number of electron 774.9999547 magnetization
augmentation part 45.1119959 magnetization
Broyden mixing:
rms(total) = 0.57434E+00 rms(broyden)= 0.57418E+00
rms(prec ) = 0.59818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
2.1827 1.2339 1.0025 0.4964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781512.41999622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2401.26943741
PAW double counting = 85943.51103805 -85399.49705615
entropy T*S EENTRO = -0.07990594
eigenvalues EBANDS = -9569.61527166
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.19995074 eV
energy without entropy = -1187.12004480 energy(sigma->0) = -1187.17331543
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) :-0.4731968E+00 (-0.2042312E+01)
number of electron 774.9999545 magnetization
augmentation part 45.1731472 magnetization
Broyden mixing:
rms(total) = 0.72074E+00 rms(broyden)= 0.72016E+00
rms(prec ) = 0.77427E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0791
2.3002 1.2983 1.0084 0.3943 0.3943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781794.65264969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.18852070
PAW double counting = 88118.99998761 -87575.12969940
entropy T*S EENTRO = -0.04791320
eigenvalues EBANDS = -9290.66319733
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1187.67314753 eV
energy without entropy = -1187.62523434 energy(sigma->0) = -1187.65717647
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1497903E+01 (-0.7005934E+00)
number of electron 774.9999545 magnetization
augmentation part 45.1325654 magnetization
Broyden mixing:
rms(total) = 0.29254E+00 rms(broyden)= 0.29192E+00
rms(prec ) = 0.30919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0281
2.4119 1.3566 1.0136 0.5085 0.5085 0.3697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781716.87401896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2404.88647421
PAW double counting = 88441.33414107 -87897.46445709
entropy T*S EENTRO = -0.04223818
eigenvalues EBANDS = -9367.64694919
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1186.17524437 eV
energy without entropy = -1186.13300619 energy(sigma->0) = -1186.16116497
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.3354447E+00 (-0.3407020E-01)
number of electron 774.9999546 magnetization
augmentation part 45.1319161 magnetization
Broyden mixing:
rms(total) = 0.25056E+00 rms(broyden)= 0.25048E+00
rms(prec ) = 0.27138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9801
2.3924 1.4038 1.0176 0.6466 0.6466 0.3766 0.3766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781744.76965220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.42392013
PAW double counting = 88522.38114895 -87978.53212111
entropy T*S EENTRO = -0.00617421
eigenvalues EBANDS = -9339.96872504
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.83979971 eV
energy without entropy = -1185.83362550 energy(sigma->0) = -1185.83774164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1115634E+00 (-0.4619400E+00)
number of electron 774.9999547 magnetization
augmentation part 45.1875021 magnetization
Broyden mixing:
rms(total) = 0.31317E+00 rms(broyden)= 0.31300E+00
rms(prec ) = 0.32974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
2.3753 1.5099 0.9957 0.6875 0.5579 0.5579 0.3436 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781778.34248921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.59691534
PAW double counting = 88365.94905094 -87822.12930587
entropy T*S EENTRO = -0.06437889
eigenvalues EBANDS = -9306.59295920
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.95136312 eV
energy without entropy = -1185.88698423 energy(sigma->0) = -1185.92990349
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.1469295E+00 (-0.4586209E-02)
number of electron 774.9999547 magnetization
augmentation part 45.1825861 magnetization
Broyden mixing:
rms(total) = 0.29033E+00 rms(broyden)= 0.29032E+00
rms(prec ) = 0.30766E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
2.3643 1.6492 0.9880 0.7543 0.7543 0.5143 0.5143 0.3455 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781787.16220369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.71457782
PAW double counting = 88234.18317522 -87690.36315325
entropy T*S EENTRO = -0.05765152
eigenvalues EBANDS = -9297.75098194
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.80443359 eV
energy without entropy = -1185.74678207 energy(sigma->0) = -1185.78521642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.7927482E-01 (-0.8127208E-01)
number of electron 774.9999546 magnetization
augmentation part 45.1452348 magnetization
Broyden mixing:
rms(total) = 0.14732E+00 rms(broyden)= 0.14711E+00
rms(prec ) = 0.15789E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9429
2.1835 2.1835 1.0352 1.0352 1.0105 0.4424 0.4424 0.4374 0.3294 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781797.46113081
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2405.86918141
PAW double counting = 88099.70126497 -87555.86976427
entropy T*S EENTRO = -0.01979521
eigenvalues EBANDS = -9287.57671863
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.72515877 eV
energy without entropy = -1185.70536356 energy(sigma->0) = -1185.71856037
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3617869E-01 (-0.3874114E-02)
number of electron 774.9999546 magnetization
augmentation part 45.1521136 magnetization
Broyden mixing:
rms(total) = 0.71298E-01 rms(broyden)= 0.71284E-01
rms(prec ) = 0.77101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9700
2.3264 2.3264 1.1383 1.1383 0.8483 0.8483 0.4537 0.4537 0.4806 0.3280
0.3280
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781811.93739336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.10954796
PAW double counting = 87906.28120412 -87362.43623584
entropy T*S EENTRO = -0.05314995
eigenvalues EBANDS = -9273.28475679
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.68898008 eV
energy without entropy = -1185.63583013 energy(sigma->0) = -1185.67126343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.3165118E-02 (-0.1472335E-02)
number of electron 774.9999546 magnetization
augmentation part 45.1387634 magnetization
Broyden mixing:
rms(total) = 0.58052E-01 rms(broyden)= 0.57940E-01
rms(prec ) = 0.64009E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
2.3957 2.1072 1.2754 1.2754 0.8910 0.8747 0.8747 0.4602 0.4602 0.4497
0.3258 0.3258
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781821.47466654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.25635411
PAW double counting = 87864.31788948 -87320.45265500
entropy T*S EENTRO = -0.06160693
eigenvalues EBANDS = -9263.90293385
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.68581496 eV
energy without entropy = -1185.62420803 energy(sigma->0) = -1185.66527932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) :-0.1366597E-01 (-0.7722371E-02)
number of electron 774.9999546 magnetization
augmentation part 45.1569952 magnetization
Broyden mixing:
rms(total) = 0.83203E-01 rms(broyden)= 0.83139E-01
rms(prec ) = 0.90124E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9803
2.3160 2.3160 1.4678 1.4678 0.9578 0.9578 0.7918 0.4507 0.4507 0.5173
0.4070 0.3219 0.3219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781840.95156861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.29337693
PAW double counting = 87880.44496788 -87336.57307352
entropy T*S EENTRO = -0.05282912
eigenvalues EBANDS = -9244.49215826
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.69948093 eV
energy without entropy = -1185.64665181 energy(sigma->0) = -1185.68187123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) :-0.3723674E-02 (-0.1248880E-02)
number of electron 774.9999546 magnetization
augmentation part 45.1588334 magnetization
Broyden mixing:
rms(total) = 0.10765E+00 rms(broyden)= 0.10764E+00
rms(prec ) = 0.11607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0566
2.7373 2.7373 1.6318 1.2732 1.2732 1.0322 0.8034 0.6481 0.6481 0.4556
0.4556 0.4481 0.3239 0.3239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781851.95337603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.38911489
PAW double counting = 87848.34939809 -87304.46895543
entropy T*S EENTRO = -0.05829428
eigenvalues EBANDS = -9233.59289562
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.70320461 eV
energy without entropy = -1185.64491033 energy(sigma->0) = -1185.68377318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.3110715E-02 (-0.1072870E-02)
number of electron 774.9999546 magnetization
augmentation part 45.1411097 magnetization
Broyden mixing:
rms(total) = 0.42031E-01 rms(broyden)= 0.41907E-01
rms(prec ) = 0.45527E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.8555 2.6992 1.8865 1.2119 1.2119 1.0596 0.7541 0.7541 0.6280 0.6280
0.4533 0.4533 0.4580 0.3240 0.3240
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781862.47107012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.48702321
PAW double counting = 87822.91886467 -87279.02498973
entropy T*S EENTRO = -0.06503887
eigenvalues EBANDS = -9223.18290825
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.70631532 eV
energy without entropy = -1185.64127646 energy(sigma->0) = -1185.68463570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.5845752E-02 (-0.6702680E-03)
number of electron 774.9999546 magnetization
augmentation part 45.1394610 magnetization
Broyden mixing:
rms(total) = 0.28883E-01 rms(broyden)= 0.28842E-01
rms(prec ) = 0.31314E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0538
3.2940 2.4792 1.9459 1.1986 1.1986 1.1075 0.9665 0.9665 0.4537 0.4537
0.5798 0.5798 0.5446 0.4447 0.3241 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781871.65960209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.51038886
PAW double counting = 87831.65284815 -87287.75493554
entropy T*S EENTRO = -0.05490047
eigenvalues EBANDS = -9214.03776376
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.71216108 eV
energy without entropy = -1185.65726061 energy(sigma->0) = -1185.69386092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) :-0.7171284E-02 (-0.1561577E-03)
number of electron 774.9999546 magnetization
augmentation part 45.1406650 magnetization
Broyden mixing:
rms(total) = 0.98747E-02 rms(broyden)= 0.98714E-02
rms(prec ) = 0.11202E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1768
4.7612 2.5819 1.9081 1.5178 1.5178 1.1686 0.9998 0.9998 0.7924 0.5984
0.5984 0.4537 0.4537 0.5600 0.4458 0.3241 0.3241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781879.70154491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.54458188
PAW double counting = 87833.77178040 -87289.87053781
entropy T*S EENTRO = -0.05880672
eigenvalues EBANDS = -9206.03660896
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.71933236 eV
energy without entropy = -1185.66052564 energy(sigma->0) = -1185.69973012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) :-0.1373099E-01 (-0.4517066E-03)
number of electron 774.9999546 magnetization
augmentation part 45.1456306 magnetization
Broyden mixing:
rms(total) = 0.39432E-01 rms(broyden)= 0.39419E-01
rms(prec ) = 0.42466E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
5.1872 2.6813 2.2037 1.4939 1.4939 1.2952 0.9260 0.8493 0.8493 0.8377
0.4538 0.4538 0.6099 0.6099 0.3241 0.3241 0.5448 0.4500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781895.14468531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.58403358
PAW double counting = 87832.69407949 -87288.78665492
entropy T*S EENTRO = -0.06163254
eigenvalues EBANDS = -9190.65000741
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.73306335 eV
energy without entropy = -1185.67143080 energy(sigma->0) = -1185.71251916
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.3083731E-02 (-0.1971114E-03)
number of electron 774.9999546 magnetization
augmentation part 45.1412229 magnetization
Broyden mixing:
rms(total) = 0.10592E-01 rms(broyden)= 0.10575E-01
rms(prec ) = 0.11494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2177
5.7093 2.7639 2.2082 1.4570 1.4570 1.3687 1.0259 1.0259 1.0030 0.7854
0.4538 0.4538 0.6081 0.6081 0.3241 0.3241 0.5758 0.4508 0.5335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781898.03692673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.58473543
PAW double counting = 87838.79014475 -87294.88220833
entropy T*S EENTRO = -0.06043346
eigenvalues EBANDS = -9187.76326251
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.73614708 eV
energy without entropy = -1185.67571362 energy(sigma->0) = -1185.71600259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3824
total energy-change (2. order) :-0.3533546E-02 (-0.1026895E-03)
number of electron 774.9999546 magnetization
augmentation part 45.1381187 magnetization
Broyden mixing:
rms(total) = 0.21803E-01 rms(broyden)= 0.21793E-01
rms(prec ) = 0.23440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2717
6.2538 2.8197 2.2645 2.2645 1.3082 1.3082 1.0902 1.0902 0.8797 0.8797
0.8466 0.4538 0.4538 0.6195 0.6195 0.3241 0.3241 0.6397 0.5460 0.4495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781901.44666744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.58790285
PAW double counting = 87839.43350995 -87295.52629666
entropy T*S EENTRO = -0.05727702
eigenvalues EBANDS = -9184.36265607
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.73968062 eV
energy without entropy = -1185.68240360 energy(sigma->0) = -1185.72058828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3744
total energy-change (2. order) :-0.2997900E-02 (-0.8412715E-04)
number of electron 774.9999546 magnetization
augmentation part 45.1436622 magnetization
Broyden mixing:
rms(total) = 0.21145E-01 rms(broyden)= 0.21122E-01
rms(prec ) = 0.23040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2913
6.6858 2.7882 2.4370 2.4370 1.4100 1.4100 1.2008 1.1074 0.9074 0.9074
0.4538 0.4538 0.6353 0.6353 0.3241 0.3241 0.6900 0.6900 0.6252 0.4486
0.5457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781906.50350783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59335378
PAW double counting = 87838.22238285 -87294.31687368
entropy T*S EENTRO = -0.05766439
eigenvalues EBANDS = -9179.31217302
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74267852 eV
energy without entropy = -1185.68501413 energy(sigma->0) = -1185.72345706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) :-0.1217598E-02 (-0.1094578E-04)
number of electron 774.9999546 magnetization
augmentation part 45.1416959 magnetization
Broyden mixing:
rms(total) = 0.69830E-02 rms(broyden)= 0.69733E-02
rms(prec ) = 0.75668E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3422
7.2730 2.9147 2.7066 2.7066 1.5248 1.5248 1.1338 1.1338 1.0385 1.0385
0.4538 0.4538 0.6432 0.6432 0.3241 0.3241 0.7009 0.7009 0.6497 0.6497
0.4490 0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781907.03406629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59551723
PAW double counting = 87837.85062930 -87293.94539874
entropy T*S EENTRO = -0.05934210
eigenvalues EBANDS = -9178.78303929
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74389612 eV
energy without entropy = -1185.68455402 energy(sigma->0) = -1185.72411542
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1383963E-02 (-0.1418139E-04)
number of electron 774.9999546 magnetization
augmentation part 45.1404070 magnetization
Broyden mixing:
rms(total) = 0.29178E-02 rms(broyden)= 0.29055E-02
rms(prec ) = 0.31480E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3768
7.7213 3.8716 2.4411 2.4411 1.6393 1.6393 1.2092 1.2092 1.0161 1.0161
0.8497 0.8497 0.4538 0.4538 0.6470 0.6470 0.3241 0.3241 0.6592 0.6592
0.6066 0.4490 0.5394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781908.14335279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59446384
PAW double counting = 87837.95232124 -87294.04711839
entropy T*S EENTRO = -0.05897340
eigenvalues EBANDS = -9177.67442435
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74528008 eV
energy without entropy = -1185.68630668 energy(sigma->0) = -1185.72562228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.6780456E-03 (-0.2810641E-05)
number of electron 774.9999546 magnetization
augmentation part 45.1404782 magnetization
Broyden mixing:
rms(total) = 0.31207E-02 rms(broyden)= 0.31197E-02
rms(prec ) = 0.33526E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
8.0860 4.0633 2.4966 2.4966 1.7683 1.5653 1.5653 1.2396 1.0430 1.0430
0.9905 0.4538 0.4538 0.7868 0.7868 0.6540 0.6540 0.6965 0.6965 0.3241
0.3241 0.4490 0.5807 0.5411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781908.93293849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59252528
PAW double counting = 87838.62580898 -87294.72048166
entropy T*S EENTRO = -0.05859984
eigenvalues EBANDS = -9176.88407617
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74595813 eV
energy without entropy = -1185.68735829 energy(sigma->0) = -1185.72642485
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) :-0.3864268E-03 (-0.9879238E-06)
number of electron 774.9999546 magnetization
augmentation part 45.1404292 magnetization
Broyden mixing:
rms(total) = 0.29612E-02 rms(broyden)= 0.29607E-02
rms(prec ) = 0.32088E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4549
8.3527 4.5838 2.5750 2.4807 2.4807 1.5605 1.5605 1.1633 1.1633 1.0351
1.0351 0.8952 0.8952 0.4538 0.4538 0.3241 0.3241 0.6497 0.6497 0.8319
0.6651 0.6651 0.4490 0.5855 0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.11401971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59203285
PAW double counting = 87838.00289765 -87294.09726239
entropy T*S EENTRO = -0.05890350
eigenvalues EBANDS = -9176.70289323
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74634456 eV
energy without entropy = -1185.68744106 energy(sigma->0) = -1185.72671006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) :-0.2787629E-03 (-0.8748752E-06)
number of electron 774.9999546 magnetization
augmentation part 45.1409491 magnetization
Broyden mixing:
rms(total) = 0.15016E-02 rms(broyden)= 0.14977E-02
rms(prec ) = 0.16249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4659
8.5968 4.8360 2.6878 2.4739 2.4739 1.6482 1.6482 1.1906 1.1906 1.0811
1.0811 0.4538 0.4538 0.8654 0.8654 0.8641 0.8641 0.6492 0.6492 0.3241
0.3241 0.6613 0.6613 0.4490 0.5808 0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.47572813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59190471
PAW double counting = 87838.22353928 -87294.31779979
entropy T*S EENTRO = -0.05878044
eigenvalues EBANDS = -9176.34156272
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74662332 eV
energy without entropy = -1185.68784288 energy(sigma->0) = -1185.72702984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2736
total energy-change (2. order) :-0.9873172E-04 (-0.4620943E-06)
number of electron 774.9999546 magnetization
augmentation part 45.1408301 magnetization
Broyden mixing:
rms(total) = 0.61345E-03 rms(broyden)= 0.61140E-03
rms(prec ) = 0.65642E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
8.8580 5.1648 3.0791 2.4629 2.4629 1.5266 1.5266 1.4929 1.4929 1.0732
0.9999 0.9999 0.9312 0.9312 0.8992 0.4538 0.4538 0.6490 0.6490 0.3241
0.3241 0.6655 0.6655 0.4490 0.6428 0.5424 0.5686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.41679898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59211484
PAW double counting = 87838.02004737 -87294.11431115
entropy T*S EENTRO = -0.05907187
eigenvalues EBANDS = -9176.40050604
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74672205 eV
energy without entropy = -1185.68765018 energy(sigma->0) = -1185.72703143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.6794518E-04 (-0.1989516E-06)
number of electron 774.9999546 magnetization
augmentation part 45.1407968 magnetization
Broyden mixing:
rms(total) = 0.67755E-03 rms(broyden)= 0.67738E-03
rms(prec ) = 0.72747E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5012
8.9336 5.4283 3.2499 2.5675 2.5675 1.7319 1.7319 1.2916 1.2916 1.2584
1.0182 1.0182 1.0557 0.4538 0.4538 0.3241 0.3241 0.8435 0.8435 0.6490
0.6490 0.7783 0.6652 0.6652 0.4490 0.6726 0.5418 0.5760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.42896479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59206527
PAW double counting = 87838.01834342 -87294.11256250
entropy T*S EENTRO = -0.05908574
eigenvalues EBANDS = -9176.38838943
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74679000 eV
energy without entropy = -1185.68770425 energy(sigma->0) = -1185.72709475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.2828613E-04 (-0.1428744E-06)
number of electron 774.9999546 magnetization
augmentation part 45.1407533 magnetization
Broyden mixing:
rms(total) = 0.23187E-03 rms(broyden)= 0.23143E-03
rms(prec ) = 0.25371E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5360
9.0753 5.9473 3.4269 2.3958 2.3860 2.3860 1.5697 1.5697 1.2722 1.2722
1.2238 1.0717 0.9322 0.9322 0.9479 0.9479 0.4538 0.4538 0.3241 0.3241
0.6490 0.6490 0.7913 0.6637 0.6637 0.4490 0.5419 0.5750 0.6474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.43244106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59176606
PAW double counting = 87838.06517184 -87294.15934347
entropy T*S EENTRO = -0.05898032
eigenvalues EBANDS = -9176.38479511
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74681828 eV
energy without entropy = -1185.68783797 energy(sigma->0) = -1185.72715818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) :-0.1812350E-04 (-0.7143944E-07)
number of electron 774.9999546 magnetization
augmentation part 45.1407888 magnetization
Broyden mixing:
rms(total) = 0.22789E-03 rms(broyden)= 0.22743E-03
rms(prec ) = 0.24344E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
9.2016 6.0780 3.8082 2.5333 2.3242 2.3242 1.5831 1.5831 1.5482 1.2099
1.2099 0.9838 0.9838 1.0485 1.0485 0.4538 0.4538 0.3241 0.3241 0.6492
0.6492 0.8281 0.8281 0.8305 0.6649 0.6649 0.4490 0.5418 0.5742 0.6382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.44168653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59151789
PAW double counting = 87837.88855227 -87293.98271750
entropy T*S EENTRO = -0.05892726
eigenvalues EBANDS = -9176.37537904
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74683641 eV
energy without entropy = -1185.68790914 energy(sigma->0) = -1185.72719398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.5622111E-05 (-0.4001250E-07)
number of electron 774.9999546 magnetization
augmentation part 45.1407888 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 305.90992082
Ewald energy TEWEN = 743485.34163704
-Hartree energ DENC = -781909.42684002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 2406.59156735
PAW double counting = 87837.90750967 -87294.00168453
entropy T*S EENTRO = -0.05897597
eigenvalues EBANDS = -9176.39022229
atomic energy EATOM = 43158.38024591
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1185.74684203 eV
energy without entropy = -1185.68786605 energy(sigma->0) = -1185.72718337
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991 0.9406
(the norm of the test charge is 1.0000)
1 -94.4495 2 -94.3868 3 -94.1398 4 -94.7252 5 -94.2110
6 -92.5860 7 -93.9146 8 -93.8984 9 -94.2798 10 -94.4407
11 -94.4100 12 -94.4175 13 -94.3165 14 -94.9562 15 -94.2808
16 -92.8282 17 -93.9674 18 -93.9483 19 -94.3944 20 -94.5056
21 -94.5728 22 -94.2510 23 -94.2999 24 -94.4180 25 -93.9252
26 -93.9922 27 -92.7981 28 -93.9388 29 -94.3152 30 -94.3237
31 -94.5443 32 -94.5966 33 -94.4631 34 -94.4769 35 -93.9491
36 -93.9426 37 -94.0223 38 -94.5472 39 -94.6384 40 -94.3652
41 -92.0720 42 -80.0610 43 -80.0925 44 -80.0599 45 -79.9962
46 -80.0226 47 -79.9991 48 -80.0455 49 -80.0595 50 -78.4123
51 -78.3612 52 -78.3518 53 -78.4014 54 -78.7010 55 -76.4031
56 -78.8053 57 -79.0107 58 -78.8447 59 -78.8660 60 -79.3450
61 -79.2961 62 -80.0493 63 -80.1569 64 -80.2987 65 -80.0980
66 -80.1944 67 -80.1993 68 -80.1828 69 -80.4180 70 -78.4821
71 -78.5356 72 -78.4040 73 -78.4351 74 -79.1620 75 -76.4886
76 -79.2518 77 -79.2492 78 -78.8423 79 -78.8864 80 -78.9401
81 -79.7561 82 -80.0041 83 -80.0036 84 -80.0500 85 -80.0358
86 -79.9386 87 -80.0865 88 -80.0230 89 -79.9368 90 -78.5686
91 -78.7075 92 -78.6378 93 -76.6796 94 -78.3231 95 -78.3951
96 -78.3063 97 -78.4741 98 -78.9018 99 -79.0791 100 -78.8402
101 -78.8277 102 -80.1001 103 -80.2295 104 -80.0611 105 -80.0508
106 -80.2755 107 -80.2326 108 -80.3097 109 -80.0394 110 -78.8325
111 -78.8101 112 -78.6666 113 -78.4072 114 -78.4660 115 -78.4524
116 -78.5107 117 -78.4488 118 -79.4272 119 -79.2288 120 -78.9458
121 -78.8867 122 -42.0761 123 -39.5275 124 -39.5114 125 -39.8074
126 -39.9176 127 -40.7565 128 -40.1982 129 -40.1336 130 -39.9320
131 -39.9469 132 -39.7561 133 -39.7669 134 -39.6215 135 -39.6209
136 -39.5099 137 -39.5009 138 -39.4128 139 -39.4000 140 -39.3294
141 -39.3023 142 -39.2549 143 -39.2483 144 -39.1746 145 -39.1558
146 -39.1292 147 -39.1709 148 -39.0442 149 -39.1065 150 -39.0654
151 -39.2064 152 -39.0298 153 -39.2169 154 -39.2257 155 -39.5206
156 -39.5399 157 -40.1616 158 -40.1218 159 -38.9626 160 -57.4913
161 -57.0760 162 -57.0086 163 -56.6153 164 -56.4157 165 -56.2684
166 -56.1460 167 -56.0487 168 -55.9589 169 -55.8927 170 -55.8126
171 -55.7842 172 -55.7252 173 -55.7520 174 -55.7653 175 -56.0387
176 -56.1852 177 -56.8383 178 -98.5578 179 -98.4300 180 -95.5696
E-fermi : -2.6613 XC(G=0): -3.0114 alpha+bet : -2.7614
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5646 2.00000
2 -26.1217 2.00000
3 -26.0400 2.00000
4 -25.9935 2.00000
5 -25.9564 2.00000
6 -25.7580 2.00000
7 -25.7190 2.00000
8 -25.6295 2.00000
9 -25.4286 2.00000
10 -25.3165 2.00000
11 -25.2483 2.00000
12 -25.2010 2.00000
13 -25.1654 2.00000
14 -25.0393 2.00000
15 -25.0314 2.00000
16 -24.9684 2.00000
17 -24.9001 2.00000
18 -24.8378 2.00000
19 -24.5695 2.00000
20 -24.4832 2.00000
21 -24.2787 2.00000
22 -24.1948 2.00000
23 -24.0879 2.00000
24 -24.0111 2.00000
25 -23.9766 2.00000
26 -23.9296 2.00000
27 -23.9126 2.00000
28 -23.8809 2.00000
29 -23.8495 2.00000
30 -23.8099 2.00000
31 -23.6967 2.00000
32 -23.6627 2.00000
33 -23.6015 2.00000
34 -23.5305 2.00000
35 -23.4825 2.00000
36 -23.4353 2.00000
37 -23.1620 2.00000
38 -23.1112 2.00000
39 -23.0304 2.00000
40 -22.9419 2.00000
41 -22.8976 2.00000
42 -22.8702 2.00000
43 -22.8254 2.00000
44 -22.8025 2.00000
45 -22.7900 2.00000
46 -22.6834 2.00000
47 -22.6400 2.00000
48 -22.5838 2.00000
49 -22.5551 2.00000
50 -22.5182 2.00000
51 -22.4714 2.00000
52 -22.4707 2.00000
53 -22.4092 2.00000
54 -22.3560 2.00000
55 -22.3097 2.00000
56 -22.2900 2.00000
57 -22.2784 2.00000
58 -22.2527 2.00000
59 -22.2256 2.00000
60 -22.1890 2.00000
61 -22.1835 2.00000
62 -22.1778 2.00000
63 -22.1503 2.00000
64 -22.1232 2.00000
65 -22.1068 2.00000
66 -22.0818 2.00000
67 -22.0485 2.00000
68 -22.0412 2.00000
69 -21.9759 2.00000
70 -21.9662 2.00000
71 -21.9573 2.00000
72 -21.9296 2.00000
73 -21.9134 2.00000
74 -21.9031 2.00000
75 -21.8017 2.00000
76 -21.7609 2.00000
77 -21.6440 2.00000
78 -20.2228 2.00000
79 -20.0665 2.00000
80 -19.8735 2.00000
81 -18.9684 2.00000
82 -18.8209 2.00000
83 -18.5483 2.00000
84 -18.4487 2.00000
85 -18.3522 2.00000
86 -18.0346 2.00000
87 -17.6061 2.00000
88 -17.0676 2.00000
89 -16.4218 2.00000
90 -15.6778 2.00000
91 -15.5861 2.00000
92 -14.8836 2.00000
93 -14.8711 2.00000
94 -14.7727 2.00000
95 -14.6565 2.00000
96 -14.6251 2.00000
97 -14.6015 2.00000
98 -14.5697 2.00000
99 -14.4914 2.00000
100 -14.4572 2.00000
101 -14.4196 2.00000
102 -14.2746 2.00000
103 -14.0008 2.00000
104 -13.9446 2.00000
105 -13.8835 2.00000
106 -13.6066 2.00000
107 -13.5684 2.00000
108 -13.4952 2.00000
109 -13.4755 2.00000
110 -13.4236 2.00000
111 -13.3172 2.00000
112 -13.2922 2.00000
113 -13.2457 2.00000
114 -13.2389 2.00000
115 -13.1685 2.00000
116 -13.1581 2.00000
117 -13.1225 2.00000
118 -13.1021 2.00000
119 -13.0476 2.00000
120 -12.9576 2.00000
121 -12.8975 2.00000
122 -12.8362 2.00000
123 -12.8030 2.00000
124 -12.6486 2.00000
125 -12.6407 2.00000
126 -12.5883 2.00000
127 -12.5622 2.00000
128 -12.4294 2.00000
129 -12.2342 2.00000
130 -12.1517 2.00000
131 -12.1054 2.00000
132 -12.0148 2.00000
133 -11.9880 2.00000
134 -11.9059 2.00000
135 -11.8616 2.00000
136 -11.8261 2.00000
137 -11.6813 2.00000
138 -11.6671 2.00000
139 -11.6461 2.00000
140 -11.6137 2.00000
141 -11.6070 2.00000
142 -11.5856 2.00000
143 -11.5164 2.00000
144 -11.4885 2.00000
145 -11.4463 2.00000
146 -11.4195 2.00000
147 -11.3813 2.00000
148 -11.3660 2.00000
149 -11.2952 2.00000
150 -11.1287 2.00000
151 -11.1146 2.00000
152 -11.0349 2.00000
153 -10.9802 2.00000
154 -10.9756 2.00000
155 -10.9503 2.00000
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FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
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Alpha Z 305.90992 305.90992 305.90992
Ewald 760127.11682758970.81548************ -492.92337 1152.26410 -2098.34142
Hartree767682.94283767672.62609************ -378.50145 896.77779 -1570.14064
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Total -188.2930626 20.5363552 -29.6197431 -2.7887129 0.7953876 -13.5099475
in kB -43.2933947 4.7218337 -6.8103371 -0.6411965 0.1828800 -3.1062827
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VOLUME and BASIS-vectors are now :
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0.814E+02 -.222E+02 -.994E+03 -.839E+02 0.253E+02 0.998E+03 0.204E+01 -.125E+01 -.361E+01 -.462E-03 0.369E-04 0.737E-03
-.382E+02 0.969E+02 -.959E+03 0.405E+02 -.972E+02 0.957E+03 0.593E+01 -.417E+01 -.152E+01 -.581E-03 -.732E-03 0.617E-03
0.167E+03 -.280E+02 -.191E+04 -.172E+03 0.294E+02 0.191E+04 0.579E+01 -.161E+01 -.265E+01 -.565E-03 0.278E-04 -.512E-03
-.995E+02 -.205E+03 -.187E+04 0.999E+02 0.206E+03 0.187E+04 0.149E+00 0.512E+00 -.131E+00 0.369E-03 0.212E-02 0.624E-03
-.329E+02 -.552E+01 -.197E+04 0.329E+02 0.586E+01 0.197E+04 -.104E+00 -.557E+00 -.403E+00 0.172E-03 0.650E-04 0.107E-03
-----------------------------------------------------------------------------------------------
-.496E+02 0.335E+01 0.995E+02 -.178E-12 0.298E-12 0.107E-10 0.495E+02 -.355E+01 -.999E+02 -.188E-02 0.236E-03 -.746E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
9.80111 0.57050 14.64223 0.074599 0.035209 0.176200
9.81015 0.53909 11.60936 0.015046 -0.032507 0.028092
0.97476 3.48143 14.34166 -0.941722 -0.013865 -1.342727
0.81018 3.50152 11.40921 0.302739 -0.087412 -0.227147
9.70907 3.48799 10.60522 -0.099525 -0.042469 -0.091673
10.30614 3.52088 15.83245 0.852736 -0.167254 -0.148236
0.94310 0.52629 10.53426 0.063952 -0.015542 -0.074521
0.95994 0.54717 15.57592 0.250328 0.109679 -0.118799
0.94951 0.52552 13.05146 0.050577 -0.014768 -0.066770
9.76186 3.48286 13.20481 -0.123786 -0.082799 -0.089729
3.88902 0.54901 14.58405 -0.145073 -0.024726 0.012985
3.89719 0.52429 11.57240 -0.016243 0.013473 0.007620
6.68812 3.48568 14.24149 0.051560 -0.202276 -0.303317
6.72389 3.48102 11.27397 -0.100343 -0.050246 -0.058331
3.78950 3.49017 10.51885 -0.017069 0.167181 -0.000739
4.20703 3.46907 15.66927 -2.278466 0.026114 1.528462
6.86194 0.51308 10.54607 -0.061543 -0.008968 -0.078697
6.83713 0.56356 15.58500 -0.207496 -0.050371 -0.113230
6.85569 0.52487 13.07653 -0.044213 -0.089547 -0.213984
3.84811 3.46643 13.09223 -0.122919 0.046507 -0.377636
9.85285 6.40284 14.60037 0.061262 0.061994 -0.026434
9.76758 6.43003 11.60583 0.054298 0.043361 -0.085642
0.93815 9.38135 14.56221 -0.037859 -0.004149 0.006415
0.95584 9.36628 11.56052 0.101169 0.080514 -0.037271
9.79072 9.38145 10.59350 -0.058520 0.038794 -0.067817
9.81875 9.39044 15.63605 0.038293 0.280228 0.077946
0.75102 6.44797 10.41385 1.780523 -0.003833 -1.165818
0.96676 6.41392 15.52769 0.358652 -0.126192 -0.244483
0.96189 6.43215 12.98255 0.137509 0.030610 0.073192
9.80694 9.39088 13.11470 0.020564 0.019638 -0.209245
3.85923 6.40651 14.63299 -0.078884 0.017263 0.137693
4.05122 6.43282 11.72867 0.500759 -0.017868 0.234009
6.86983 9.38301 14.62177 -0.019191 0.169534 -0.019695
6.85659 9.38178 11.62094 -0.060088 0.059904 -0.082979
3.90602 9.37313 10.55122 0.046778 -0.149504 -0.041965
3.89347 9.38848 15.58718 0.066930 -0.061088 -0.090640
6.83377 6.44513 10.58804 -0.240277 0.019581 -0.175226
6.84007 6.39260 15.66455 -0.155738 0.148270 -0.955330
6.89722 6.44698 13.14344 -0.061298 0.071558 -0.539322
3.89716 9.39078 13.08053 -0.028905 -0.023778 -0.245378
9.28462 5.64406 19.02310 0.046853 -0.967331 0.319406
9.88151 4.64030 14.54376 0.071568 0.065958 0.163143
9.71944 2.29091 11.76318 0.105206 0.042141 0.198210
9.69938 4.66886 11.77536 0.091817 -0.002551 0.231826
9.84899 2.33881 14.59524 0.152041 0.255807 -0.010673
1.00073 1.73084 14.33936 0.089398 -0.217599 0.085920
0.94641 5.23134 11.63230 -0.160250 0.073067 0.169566
0.94446 1.76437 11.67772 -0.029513 0.067201 0.116652
1.00830 5.23911 14.30511 0.067904 0.170017 0.057223
11.11624 0.53841 10.22392 0.024252 -0.002611 -0.017975
11.16175 0.57420 15.91854 -0.280463 0.035041 -0.252675
2.58547 0.53823 15.88130 0.001077 -0.101863 -0.123727
2.57083 0.51782 10.19760 -0.058595 -0.002365 0.013673
2.19427 3.48079 10.14988 -0.127014 -0.122357 0.095966
2.87012 3.47186 16.52546 1.524281 0.005443 -0.341048
0.16672 3.49571 15.78990 -0.656588 0.047808 0.052347
11.31326 3.49308 10.17887 -0.002780 0.038224 0.082867
10.96893 0.57503 13.06830 -0.013137 -0.007513 -0.006764
2.74180 0.54162 13.03719 0.011658 -0.015144 0.027839
2.13583 3.48465 13.06529 -0.091127 0.023678 0.062362
11.56006 3.48564 12.99468 0.113296 -0.006988 0.222401
3.93738 4.65015 14.42168 0.183845 -0.054120 -0.017080
3.85738 2.29605 11.69067 0.027413 -0.037571 0.103288
3.84624 4.70266 11.68494 -0.060875 0.069765 -0.039786
3.94667 2.30411 14.41673 0.124646 0.069148 -0.051359
6.82955 1.73978 14.34939 -0.009663 -0.072332 0.099470
6.84935 5.17337 11.69383 -0.006718 -0.025085 0.158941
6.85370 1.78516 11.66680 -0.001974 0.062173 0.085503
6.85244 5.22926 14.41599 0.009030 -0.059310 -0.164541
5.23558 0.51533 10.21305 0.080785 -0.002204 -0.023409
5.21339 0.57205 15.91614 0.125640 0.042917 -0.057134
8.43384 0.58684 15.93613 0.205090 -0.015196 -0.134908
8.48285 0.51994 10.21922 -0.054216 -0.001695 -0.040821
8.10878 3.48191 10.14021 0.057814 0.015353 0.065687
9.48906 3.65539 17.10910 -0.701475 0.010866 1.010887
5.85069 3.47319 15.75681 0.602525 0.066547 -0.137512
5.41580 3.49511 10.09557 0.016248 0.005075 0.069318
5.07140 0.54971 13.03835 0.074310 -0.010354 0.012111
8.63635 0.56614 13.10201 -0.022512 -0.004308 -0.002540
8.04039 3.48443 13.21793 -0.014659 0.056086 -0.011503
5.61427 3.49002 12.92337 0.214449 0.053303 0.166218
9.81122 10.60396 14.44389 -0.025645 0.058009 0.099532
9.77253 8.18842 11.77646 -0.022684 -0.058226 0.140743
9.79577 10.59340 11.76253 -0.009654 0.028677 0.121366
9.81282 8.17599 14.43452 -0.055831 -0.167689 0.280166
0.96527 7.62371 14.35535 -0.001936 -0.013773 0.100357
0.94050 11.13882 11.71855 -0.001781 -0.087432 0.099242
0.95574 7.60772 11.66761 -0.132639 -0.066648 0.150477
0.94637 11.13872 14.38387 0.009513 0.045584 0.168133
10.93287 6.42813 10.27650 -0.522716 -0.016312 0.197858
11.18419 6.39594 15.90750 -0.423887 0.037543 0.019583
2.57102 6.41419 15.89437 0.016394 0.093573 -0.097923
2.15225 6.44687 9.63319 -1.201464 -0.022974 0.336364
2.29037 9.38427 10.22191 -0.092635 0.101852 0.023592
2.27583 9.38308 15.90241 -0.057543 -0.026964 0.007302
11.45620 9.37479 15.90480 0.134723 -0.090854 -0.154391
11.40925 9.37414 10.23492 -0.028059 -0.047681 -0.015088
10.97230 6.40438 13.06170 -0.103058 0.005411 0.028844
2.76888 6.41758 13.03818 0.014538 -0.001733 -0.027621
2.11893 9.37922 13.04617 -0.003097 -0.020818 0.043888
11.58793 9.37672 13.06667 -0.035197 0.006289 0.042311
3.90634 10.59151 14.39802 0.024326 0.042593 0.062301
3.89843 8.15702 11.72892 -0.061660 -0.033495 -0.041140
3.91332 10.57468 11.72861 0.023897 0.035685 0.089004
3.89911 8.17153 14.40208 0.053732 -0.048432 0.145343
6.85802 7.61390 14.48939 -0.098908 0.140715 -0.217486
6.86841 11.14720 11.75079 -0.003164 -0.037430 0.129015
6.86271 7.61178 11.79173 -0.015067 0.024725 0.184809
6.83522 11.14036 14.41845 -0.019027 0.064436 0.117693
5.18422 6.44541 10.28627 0.130157 -0.011634 0.176357
5.15408 6.39528 15.92319 1.383959 -0.096091 0.267394
8.50147 6.37495 15.93077 -0.928454 0.149798 0.435014
8.42378 6.44964 10.21104 -0.081583 -0.007431 -0.058360
8.16114 9.38536 10.26394 0.054027 -0.027569 0.031300
8.17752 9.39313 15.93587 -0.025493 -0.099118 -0.077446
5.51578 9.38593 15.93242 -0.005505 -0.035694 -0.003767
5.54407 9.36076 10.24905 -0.063959 -0.009263 -0.012251
5.10758 6.40780 13.09710 0.402734 0.005202 0.227469
8.64357 6.40263 13.10488 -0.050963 0.008611 0.134178
8.01424 9.38329 13.11371 0.001818 -0.037236 0.058724
5.68546 9.37187 13.07915 0.000283 -0.053176 0.029907
5.79480 5.27585 18.66818 -0.789453 0.154828 0.387870
3.11296 2.06612 41.03220 -2.559941 0.802059 -3.043771
2.16651 2.36300 39.90672 2.562912 -0.803803 3.045794
3.53027 10.09896 40.09271 -0.157168 -0.614088 -0.208693
3.37720 7.16952 39.23309 -0.118839 -0.606487 0.296197
4.83852 8.14922 39.50931 -0.165779 0.143038 -0.027723
4.11283 9.61019 37.70535 0.136568 0.692998 -0.394726
2.65075 8.64409 37.43828 -0.538133 0.365861 0.035136
3.96442 6.68574 36.85480 -0.069195 -0.506597 0.404786
5.42807 7.64669 37.13272 0.546477 -0.311548 -0.105584
4.69151 9.14556 35.35773 0.041386 0.456235 -0.379329
3.23538 8.17525 35.07636 -0.517432 0.303920 0.133169
4.56323 6.22851 34.47683 -0.053713 -0.456756 0.390579
6.02047 7.19228 34.77161 0.491692 -0.304285 -0.123648
5.30165 8.69565 32.99812 0.055387 0.444532 -0.388297
3.84510 7.73067 32.70376 -0.491310 0.307361 0.122933
5.17491 5.77501 32.11848 -0.066947 -0.437748 0.407720
6.62977 6.74021 32.41466 0.466326 -0.306294 -0.115242
5.92827 8.22630 30.62757 0.074267 0.445231 -0.411888
4.46266 7.27407 30.34275 -0.461617 0.313892 0.112159
5.77925 5.29414 29.78365 -0.052338 -0.409603 0.413386
7.23866 6.26477 30.03455 0.474428 -0.303111 -0.116257
6.48726 7.72524 28.23529 0.048380 0.449823 -0.394754
5.02819 6.75158 27.99402 -0.426633 0.292433 0.131951
6.37525 4.78053 27.45993 0.029414 -0.371472 0.337542
7.81948 5.79321 27.62189 0.501789 -0.249114 -0.155860
6.89445 7.22389 25.82905 -0.073030 0.417430 -0.255308
5.50455 6.14382 25.64603 -0.431934 0.196830 0.209436
7.00870 4.28778 25.11537 0.142820 -0.337453 0.215604
8.36457 5.42161 25.18852 0.532606 -0.100523 -0.190832
7.16604 6.76878 23.43431 -0.200571 0.312111 -0.025600
5.92455 5.52610 23.30427 -0.431366 -0.001271 0.329838
7.66007 3.89656 22.73413 0.183073 -0.235271 -0.005052
8.86094 5.18072 22.78531 0.465016 0.234251 -0.444921
7.38033 6.41492 21.11999 -0.612423 0.820576 0.338827
6.33266 5.02103 21.01253 -2.591027 -0.188671 0.724556
7.95321 4.00498 19.45517 -1.781342 -0.568321 0.843607
9.02619 4.13154 20.94949 -1.786801 1.392763 -2.459857
3.07683 9.04846 40.12727 -0.188727 1.064435 0.721205
3.75693 8.18883 39.20517 0.447414 -0.901673 0.262513
3.69233 8.61392 37.74899 -0.440968 0.550535 0.092819
4.38699 7.68834 36.81235 0.238648 -0.448989 0.344713
4.27721 8.13626 35.39843 -0.260781 0.462752 -0.138490
4.97924 7.23749 34.44463 0.291173 -0.462123 0.192831
4.88624 7.68596 33.03154 -0.331207 0.492445 -0.135656
5.58834 6.78565 32.08405 0.406089 -0.531186 0.168193
5.50550 7.22019 30.66752 -0.425387 0.535024 -0.146775
6.19123 6.30510 29.72334 0.422313 -0.557205 0.180756
6.07779 6.71518 28.30234 -0.349200 0.508618 -0.173510
6.76152 5.79952 27.35176 0.118639 -0.472006 0.317228
6.55844 6.18802 25.93583 0.038948 0.521617 -0.231789
7.30133 5.33515 24.96695 -0.369681 -0.557717 0.646407
6.96782 5.69699 23.57701 0.432358 0.860719 -0.101699
7.80905 4.97782 22.59071 -0.978848 -0.923377 1.075778
7.28963 5.34495 21.26782 -0.461212 1.838857 0.612791
8.01585 4.77677 20.25292 8.193672 -4.454309 -3.522890
4.65099 5.62678 19.21653 0.571151 -0.179022 -0.446069
9.24349 7.40459 19.98117 0.480353 1.992210 0.315691
10.53865 11.44089 19.00050 -0.047490 -0.221763 -0.137793
-----------------------------------------------------------------------------------
total drift: -0.108296 -0.200465 -0.352809
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -1185.7468420280 eV
energy without entropy= -1185.6878660544 energy(sigma->0) = -1185.72718337
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 3.4 %
volume of typ 2: 1.9 %
volume of typ 3: 0.1 %
volume of typ 4: 0.5 %
volume of typ 5: 0.2 %