vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.08.16 22:31:25
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = MD_573K__298K_BPADATPEQ3_4Nmol
PREC = Accurate
ENCUT = 400.000
IBRION = 0
NSW = 30
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
ISYM = 0
SMASS = 0
POTIM = 4.0
NBLOCK = 1
TEBEG = 573
TEEND = 298
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 = 0.77 0.32 0.75 0.73
NPAR = 4
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-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 1.70 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.61E-04 0.98E-04 0.61E-06
0 10 10.053 66.151 0.60E-04 0.98E-04 0.61E-06
1 10 10.053 8.350 0.17E-03 0.71E-03 0.45E-05
1 10 10.053 5.531 0.18E-03 0.77E-03 0.49E-05
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 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
POSCAR: MD_573K__298K_BPADATPEQ3_4Nmol
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 0.733 0.282 0.208- 2 1.37 4 1.39 8 1.55
2 0.731 0.331 0.176- 1 1.37 3 1.38 7 1.55
3 0.764 0.379 0.189- 589 1.09 2 1.38 6 1.43
4 0.766 0.277 0.256- 590 1.09 1 1.39 5 1.43
5 0.798 0.326 0.275- 4 1.43 6 1.44 1007 1.54
6 0.798 0.377 0.239- 591 1.09 3 1.43 5 1.44
7 0.689 0.324 0.126- 1005 1.50 981 1.51 2 1.55
8 0.692 0.237 0.181- 1006 1.50 981 1.51 1 1.55
9 0.894 0.313 0.328- 10 1.39 12 1.41 1007 1.54 333 1.63
10 0.925 0.322 0.278- 593 1.07 9 1.39 11 1.41 334 1.81
11 0.984 0.313 0.278- 592 1.08 10 1.41 14 1.42
12 0.922 0.293 0.377- 594 1.09 13 1.41 9 1.41
13 0.982 0.284 0.377- 595 1.09 14 1.39 12 1.41
14 0.013 0.294 0.328- 13 1.39 11 1.42 15 1.57
15 0.079 0.286 0.328- 29 1.53 28 1.54 16 1.56 14 1.57
16 0.098 0.230 0.358- 17 1.41 19 1.41 15 1.56
17 0.107 0.229 0.417- 597 1.09 16 1.41 18 1.41
18 0.128 0.180 0.444- 596 1.09 21 1.40 17 1.41
19 0.106 0.179 0.326- 598 1.09 16 1.41 20 1.42
20 0.127 0.130 0.354- 599 1.09 21 1.41 19 1.42
21 0.138 0.130 0.413- 18 1.40 20 1.41 1008 1.52
22 0.222 0.067 0.436- 25 1.43 23 1.45 1008 1.53
23 0.244 0.031 0.390- 601 1.09 24 1.44 22 1.45
24 0.303 0.014 0.390- 600 1.09 27 1.39 23 1.44
25 0.261 0.090 0.476- 602 1.09 26 1.39 22 1.43
26 0.318 0.072 0.474- 27 1.38 25 1.39 30 1.55
27 0.337 0.033 0.434- 26 1.38 24 1.39 31 1.56
28 0.106 0.336 0.360- 603 1.09 605 1.09 604 1.09 15 1.54
29 0.101 0.286 0.266- 608 1.08 606 1.09 607 1.09 15 1.53
30 0.368 0.089 0.514- 1010 1.50 982 1.52 26 1.55
31 0.401 0.018 0.446- 1009 1.50 982 1.52 27 1.56
32 0.478 0.053 0.527- 33 1.40 35 1.42 982 1.55
33 0.504 0.001 0.542- 610 1.09 32 1.40 34 1.40
34 0.553 0.000 0.575- 609 1.09 37 1.40 33 1.40
35 0.507 0.104 0.541- 611 1.06 36 1.38 32 1.42
36 0.557 0.103 0.572- 612 1.09 35 1.38 37 1.39 1077 1.47
37 0.578 0.052 0.593- 36 1.39 34 1.40 1011 1.50
38 0.680 0.074 0.605- 41 1.40 39 1.41 1011 1.50
39 0.725 0.095 0.638- 614 1.09 40 1.40 38 1.41
40 0.776 0.113 0.611- 613 1.09 43 1.40 39 1.40
41 0.685 0.073 0.545- 615 1.09 38 1.40 42 1.40
42 0.735 0.091 0.519- 616 1.09 41 1.40 43 1.41
43 0.781 0.110 0.552- 40 1.40 42 1.41 1012 1.51
44 0.850 0.083 0.479- 47 1.39 45 1.40 1012 1.50
45 0.897 0.089 0.443- 618 1.09 44 1.40 46 1.40
46 0.908 0.048 0.401- 617 1.09 45 1.40 49 1.40
47 0.814 0.036 0.473- 619 1.08 44 1.39 48 1.39
48 0.824 0.995 0.431- 620 1.09 49 1.39 47 1.39
49 0.871 0.001 0.395- 685 1.09 48 1.39 46 1.40
50 0.024 0.771 0.749- 51 1.38 53 1.39 57 1.55
51 0.077 0.796 0.750- 52 1.37 50 1.38 56 1.54
52 0.089 0.846 0.723- 621 1.09 51 1.37 55 1.41
53 0.979 0.794 0.718- 622 1.08 50 1.39 54 1.42
54 0.989 0.846 0.689- 53 1.42 55 1.43 1015 1.51
55 0.044 0.873 0.692- 623 1.09 52 1.41 54 1.43
56 0.119 0.759 0.785- 1013 1.50 983 1.51 51 1.54 1045 1.61 252 1.83
57 0.025 0.716 0.785- 1014 1.50 983 1.53 50 1.55 248 1.67
58 0.885 0.851 0.660- 59 1.40 61 1.40 1015 1.51
59 0.864 0.834 0.713- 625 1.09 58 1.40 60 1.41
60 0.806 0.821 0.720- 624 1.09 59 1.41 63 1.42
61 0.849 0.849 0.612- 626 1.09 58 1.40 62 1.42 232 1.83
62 0.791 0.836 0.618- 627 1.09 63 1.39 61 1.42
63 0.768 0.825 0.672- 62 1.39 60 1.42 64 1.56
64 0.703 0.815 0.682- 78 1.53 77 1.54 65 1.56 63 1.56
65 0.667 0.811 0.626- 66 1.40 68 1.41 64 1.56
66 0.656 0.757 0.601- 629 1.09 65 1.40 67 1.41
67 0.611 0.751 0.562- 628 1.09 66 1.41 70 1.41
68 0.640 0.860 0.604- 630 1.09 65 1.41 69 1.42
69 0.596 0.854 0.563- 631 1.08 68 1.42 70 1.42
70 0.578 0.799 0.547- 67 1.41 69 1.42 1016 1.54
71 0.510 0.831 0.467- 74 1.42 72 1.44 1016 1.51
72 0.516 0.891 0.476- 633 1.08 73 1.42 71 1.44
73 0.506 0.930 0.431- 632 1.09 76 1.38 72 1.42
74 0.492 0.811 0.413- 634 1.09 75 1.37 71 1.42
75 0.482 0.851 0.371- 74 1.37 76 1.37 79 1.53
76 0.490 0.908 0.379- 75 1.37 73 1.38 80 1.54
77 0.680 0.865 0.717- 635 1.08 636 1.09 637 1.09 64 1.54
78 0.696 0.760 0.716- 639 1.09 640 1.09 638 1.09 64 1.53
79 0.463 0.839 0.309- 1018 1.50 984 1.50 75 1.53
80 0.478 0.940 0.323- 1017 1.50 984 1.50 76 1.54
81 0.449 0.907 0.218- 84 1.39 82 1.40 984 1.50
82 0.427 0.864 0.183- 642 1.09 83 1.39 81 1.40
83 0.413 0.876 0.127- 641 1.09 86 1.39 82 1.39
84 0.458 0.962 0.195- 643 1.09 85 1.38 81 1.39
85 0.445 0.973 0.139- 644 1.08 84 1.38 86 1.40
86 0.421 0.930 0.105- 83 1.39 85 1.40 1019 1.48
87 0.428 0.000 0.029- 90 1.39 88 1.41 1019 1.49
88 0.424 0.046 0.068- 646 1.09 89 1.40 87 1.41
89 0.446 0.099 0.053- 645 1.09 88 1.40 92 1.40
90 0.453 0.008 0.976- 647 1.09 87 1.39 91 1.40
91 0.474 0.061 0.960- 648 1.09 90 1.40 92 1.41
92 0.470 0.107 0.998- 89 1.40 91 1.41 1020 1.51
93 0.535 0.190 0.020- 96 1.40 94 1.40 1020 1.51
94 0.558 0.157 0.065- 650 1.09 93 1.40 95 1.41
95 0.600 0.182 0.101- 649 1.09 98 1.40 94 1.41
96 0.553 0.246 0.012- 651 1.09 93 1.40 97 1.40
97 0.594 0.270 0.047- 652 1.09 98 1.40 96 1.40
98 0.618 0.238 0.092- 97 1.40 95 1.40 981 1.54
99 0.520 0.783 0.750- 100 1.38 102 1.38 106 1.55
100 0.531 0.751 0.798- 99 1.38 101 1.38 105 1.55
101 0.490 0.720 0.826- 653 1.09 100 1.38 104 1.42
102 0.465 0.786 0.728- 654 1.09 99 1.38 103 1.42
103 0.421 0.756 0.756- 102 1.42 104 1.44 1023 1.50
104 0.433 0.722 0.805- 655 1.09 101 1.42 103 1.44
105 0.595 0.756 0.813- 1021 1.50 985 1.51 100 1.55
106 0.575 0.812 0.729- 1022 1.50 985 1.51 99 1.55
107 0.357 0.814 0.698- 110 1.40 108 1.40 1023 1.49
108 0.317 0.819 0.654- 657 1.09 107 1.40 109 1.40
109 0.319 0.866 0.618- 656 1.09 108 1.40 112 1.41
110 0.397 0.857 0.708- 658 1.09 111 1.39 107 1.40
111 0.399 0.904 0.672- 659 1.09 110 1.39 112 1.39
112 0.362 0.908 0.626- 111 1.39 109 1.41 113 1.53
113 0.369 0.956 0.583- 112 1.53 114 1.53 127 1.53 126 1.54
114 0.313 0.988 0.574- 115 1.39 117 1.41 113 1.53
115 0.273 0.968 0.535- 661 1.09 116 1.39 114 1.39
116 0.225 0.999 0.522- 660 1.09 115 1.39 119 1.40
117 0.303 0.040 0.603- 662 1.10 118 1.40 114 1.41
118 0.255 0.072 0.589- 663 1.09 117 1.40 119 1.41
119 0.216 0.052 0.547- 116 1.40 118 1.41 1024 1.50
120 0.129 0.101 0.580- 123 1.41 121 1.44 1024 1.50
121 0.074 0.074 0.585- 665 1.09 122 1.43 120 1.44
122 0.037 0.089 0.632- 664 1.10 125 1.39 121 1.43
123 0.148 0.140 0.622- 666 1.09 124 1.38 120 1.41
124 0.111 0.152 0.667- 125 1.38 123 1.38 128 1.54
125 0.057 0.129 0.671- 124 1.38 122 1.39 129 1.55
126 0.389 0.931 0.526- 668 1.09 669 1.09 667 1.09 113 1.54
127 0.414 0.998 0.605- 672 1.09 670 1.09 671 1.09 113 1.53
128 0.121 0.193 0.717- 1026 1.50 986 1.51 124 1.54
129 0.027 0.153 0.724- 1025 1.50 986 1.51 125 1.55
130 0.058 0.227 0.808- 133 1.39 131 1.40 986 1.53
131 0.102 0.258 0.832- 674 1.09 130 1.40 132 1.41
132 0.093 0.291 0.881- 673 1.09 135 1.39 131 1.41 413 1.77
133 0.004 0.226 0.834- 675 1.09 130 1.39 134 1.40
134 0.994 0.260 0.882- 676 1.09 133 1.40 135 1.40
135 0.038 0.293 0.905- 132 1.39 134 1.40 1027 1.52
136 0.066 0.383 0.957- 139 1.40 137 1.41 1027 1.53
137 0.056 0.429 0.919- 678 1.09 136 1.41 138 1.42
138 0.092 0.477 0.920- 677 1.09 141 1.40 137 1.42
139 0.112 0.385 0.995- 679 1.09 136 1.40 140 1.41
140 0.148 0.433 0.995- 680 1.09 141 1.40 139 1.41
141 0.138 0.479 0.958- 138 1.40 140 1.40 1028 1.52
142 0.152 0.578 0.923- 145 1.40 143 1.40 1028 1.51
143 0.189 0.619 0.899- 682 1.09 144 1.40 142 1.40
144 0.167 0.662 0.864- 681 1.09 147 1.40 143 1.40
145 0.094 0.581 0.913- 683 1.09 142 1.40 146 1.40
146 0.072 0.621 0.875- 684 1.09 145 1.40 147 1.42
147 0.109 0.663 0.851- 144 1.40 146 1.42 983 1.56
148 0.864 0.878 0.166- 149 1.37 151 1.38 155 1.55
149 0.900 0.833 0.162- 148 1.37 150 1.38 154 1.54
150 0.953 0.837 0.135- 687 1.09 149 1.38 153 1.41
151 0.875 0.930 0.142- 688 1.06 148 1.38 152 1.44
152 0.929 0.937 0.113- 153 1.43 151 1.44 1031 1.52
153 0.968 0.890 0.111- 689 1.09 150 1.41 152 1.43
154 0.875 0.780 0.191- 1029 1.50 987 1.52 149 1.54
155 0.810 0.860 0.201- 1030 1.49 987 1.50 148 1.55
156 0.927 0.047 0.113- 157 1.41 159 1.42 1031 1.52
157 0.871 0.053 0.134- 691 1.06 158 1.39 156 1.41
158 0.852 0.106 0.150- 690 1.10 157 1.39 161 1.40
159 0.965 0.094 0.114- 692 1.09 160 1.39 156 1.42
160 0.944 0.147 0.130- 693 1.09 161 1.39 159 1.39
161 0.887 0.154 0.144- 160 1.39 158 1.40 162 1.51
162 0.862 0.213 0.153- 161 1.51 175 1.53 176 1.55 163 1.56
163 0.907 0.261 0.142- 164 1.39 166 1.41 162 1.56
164 0.901 0.312 0.171- 695 1.09 163 1.39 165 1.41
165 0.939 0.357 0.161- 694 1.09 168 1.40 164 1.41
166 0.951 0.253 0.103- 696 1.09 163 1.41 167 1.42
167 0.989 0.299 0.092- 697 1.09 168 1.41 166 1.42
168 0.983 0.351 0.120- 165 1.40 167 1.41 1032 1.52
169 0.061 0.416 0.156- 172 1.42 170 1.43 1032 1.52
170 0.071 0.377 0.201- 699 1.08 169 1.43 171 1.44
171 0.108 0.393 0.247- 698 1.09 174 1.37 170 1.44
172 0.088 0.471 0.157- 700 1.09 173 1.38 169 1.42
173 0.124 0.483 0.202- 174 1.37 172 1.38 177 1.54
174 0.133 0.446 0.246- 173 1.37 171 1.37 178 1.55
175 0.840 0.216 0.214- 702 1.08 703 1.08 701 1.09 162 1.53
176 0.812 0.221 0.110- 705 1.08 706 1.09 704 1.09 162 1.55
177 0.158 0.538 0.213- 1034 1.49 988 1.50 173 1.54
178 0.173 0.473 0.291- 1033 1.50 988 1.51 174 1.55
179 0.229 0.574 0.296- 180 1.40 182 1.40 988 1.53
180 0.244 0.624 0.265- 708 1.09 179 1.40 181 1.40
181 0.281 0.664 0.289- 707 1.09 184 1.40 180 1.40
182 0.252 0.565 0.350- 709 1.09 179 1.40 183 1.41
183 0.290 0.606 0.374- 710 1.09 182 1.41 184 1.41
184 0.304 0.656 0.343- 181 1.40 183 1.41 1035 1.52
185 0.310 0.750 0.391- 188 1.40 186 1.41 1035 1.52
186 0.328 0.806 0.379- 712 1.09 185 1.41 187 1.41
187 0.297 0.853 0.401- 711 1.09 190 1.40 186 1.41
188 0.262 0.742 0.425- 713 1.09 185 1.40 189 1.41
189 0.231 0.788 0.446- 714 1.08 190 1.40 188 1.41
190 0.248 0.844 0.433- 187 1.40 189 1.40 1036 1.52
191 0.163 0.908 0.420- 192 1.40 194 1.40 1036 1.52
192 0.149 0.965 0.409- 716 1.09 191 1.40 193 1.41
193 0.100 0.978 0.376- 715 1.09 196 1.40 192 1.41
194 0.130 0.864 0.397- 717 1.09 191 1.40 195 1.41
195 0.082 0.877 0.364- 718 1.09 196 1.40 194 1.41
196 0.067 0.934 0.353- 783 1.10 195 1.40 193 1.40
197 0.503 0.452 0.458- 198 1.38 200 1.39 204 1.54
198 0.558 0.429 0.456- 197 1.38 199 1.38 203 1.55
199 0.602 0.449 0.490- 719 1.09 198 1.38 202 1.43
200 0.490 0.498 0.493- 720 1.09 197 1.39 201 1.42
201 0.534 0.523 0.526- 200 1.42 202 1.45 1039 1.52
202 0.590 0.497 0.525- 721 1.08 199 1.43 201 1.45
203 0.559 0.380 0.412- 1037 1.50 989 1.50 198 1.55
204 0.464 0.419 0.418- 1038 1.50 989 1.52 197 1.54
205 0.488 0.566 0.615- 208 1.40 206 1.41 1039 1.53
206 0.453 0.518 0.621- 723 1.09 205 1.41 207 1.43
207 0.422 0.509 0.673- 722 1.09 210 1.41 206 1.43
208 0.492 0.606 0.659- 724 1.09 209 1.40 205 1.40
209 0.461 0.598 0.710- 725 1.09 210 1.39 208 1.40
210 0.427 0.550 0.717- 209 1.39 207 1.41 211 1.56
211 0.395 0.541 0.776- 225 1.53 224 1.54 212 1.54 210 1.56
212 0.331 0.552 0.770- 215 1.40 213 1.40 211 1.54
213 0.295 0.510 0.746- 727 1.09 212 1.40 214 1.40
214 0.236 0.516 0.752- 726 1.09 217 1.40 213 1.40
215 0.307 0.601 0.793- 728 1.09 216 1.39 212 1.40
216 0.249 0.607 0.798- 729 1.09 215 1.39 217 1.40
217 0.213 0.562 0.781- 216 1.40 214 1.40 1040 1.50
218 0.120 0.604 0.751- 221 1.41 219 1.44 1040 1.50
219 0.150 0.645 0.718- 731 1.09 220 1.43 218 1.44
220 0.119 0.684 0.682- 730 1.09 223 1.39 219 1.43
221 0.060 0.600 0.747- 732 1.08 222 1.36 218 1.41
222 0.032 0.637 0.712- 221 1.36 223 1.37 226 1.54
223 0.059 0.679 0.683- 222 1.37 220 1.39 227 1.55
224 0.419 0.583 0.820- 733 1.09 735 1.09 734 1.09 211 1.54
225 0.405 0.481 0.798- 736 1.08 738 1.09 737 1.09 211 1.53
226 0.968 0.640 0.702- 990 1.49 1042 1.50 222 1.54
227 0.014 0.716 0.651- 1041 1.49 990 1.50 223 1.55
228 0.900 0.709 0.641- 231 1.40 229 1.40 990 1.50
229 0.851 0.678 0.655- 740 1.09 230 1.39 228 1.40
230 0.798 0.698 0.637- 739 1.09 233 1.39 229 1.39
231 0.897 0.758 0.606- 741 1.10 228 1.40 232 1.40
232 0.843 0.775 0.587- 742 1.08 233 1.40 231 1.40 61 1.83
233 0.794 0.747 0.605- 230 1.39 232 1.40 1043 1.49
234 0.720 0.743 0.534- 237 1.39 235 1.39 1043 1.48
235 0.742 0.690 0.519- 744 1.09 234 1.39 236 1.40
236 0.727 0.665 0.467- 743 1.09 235 1.40 239 1.40
237 0.682 0.771 0.498- 745 1.09 234 1.39 238 1.39
238 0.667 0.746 0.446- 746 1.09 239 1.39 237 1.39
239 0.690 0.694 0.430- 238 1.39 236 1.40 1044 1.49
240 0.708 0.702 0.330- 241 1.40 243 1.41 1044 1.49
241 0.751 0.674 0.299- 748 1.09 240 1.40 242 1.40
242 0.786 0.705 0.262- 747 1.09 241 1.40 245 1.40
243 0.698 0.760 0.321- 749 1.10 244 1.40 240 1.41
244 0.732 0.791 0.284- 750 1.09 243 1.40 245 1.41
245 0.778 0.764 0.256- 242 1.40 244 1.41 987 1.53
246 0.997 0.789 0.879- 247 1.36 249 1.38 253 1.55
247 0.035 0.749 0.863- 246 1.36 248 1.36 252 1.53
248 0.019 0.694 0.852- 751 1.07 247 1.36 251 1.40 57 1.67 1014 1.75
249 0.940 0.777 0.891- 752 1.08 246 1.38 250 1.43
250 0.923 0.718 0.886- 251 1.43 249 1.43 1047 1.51
251 0.963 0.677 0.865- 753 1.09 248 1.40 250 1.43 1014 1.68
252 0.095 0.775 0.858- 1045 1.49 991 1.50 247 1.53 56 1.83
253 0.027 0.848 0.881- 1046 1.50 991 1.50 246 1.55
254 0.823 0.748 0.902- 255 1.39 257 1.41 1047 1.50
255 0.823 0.785 0.856- 755 1.09 254 1.39 256 1.40
256 0.783 0.830 0.854- 754 1.09 255 1.40 259 1.40
257 0.785 0.756 0.947- 756 1.09 258 1.40 254 1.41
258 0.746 0.801 0.946- 757 1.09 259 1.39 257 1.40
259 0.745 0.838 0.899- 258 1.39 256 1.40 260 1.54
260 0.702 0.887 0.896- 273 1.53 259 1.54 261 1.54 274 1.54
261 0.648 0.874 0.932- 262 1.39 264 1.40 260 1.54
262 0.629 0.915 0.971- 759 1.09 261 1.39 263 1.40
263 0.577 0.907 0.998- 758 1.09 262 1.40 266 1.40
264 0.617 0.823 0.924- 760 1.09 261 1.40 265 1.42
265 0.564 0.817 0.951- 761 1.09 266 1.41 264 1.42
266 0.542 0.860 0.986- 263 1.40 265 1.41 1048 1.51
267 0.469 0.801 0.039- 270 1.42 268 1.44 1048 1.51
268 0.464 0.798 0.100- 763 1.09 269 1.42 267 1.44
269 0.442 0.748 0.126- 762 1.09 272 1.37 268 1.42
270 0.457 0.752 0.005- 764 1.09 271 1.39 267 1.42
271 0.436 0.704 0.033- 272 1.38 270 1.39 275 1.55
272 0.428 0.703 0.091- 269 1.37 271 1.38 276 1.55
273 0.684 0.895 0.833- 767 1.09 766 1.09 765 1.09 260 1.53
274 0.728 0.943 0.917- 770 1.08 768 1.09 769 1.09 260 1.54
275 0.418 0.647 0.007- 1050 1.50 992 1.52 271 1.55
276 0.402 0.645 0.109- 1049 1.50 992 1.51 272 1.55 1081 1.78
277 0.372 0.549 0.051- 278 1.40 280 1.41 992 1.53
278 0.372 0.520 0.999- 772 1.09 277 1.40 279 1.40
279 0.351 0.465 0.996- 771 1.09 282 1.39 278 1.40
280 0.349 0.522 0.100- 773 1.09 281 1.40 277 1.41
281 0.330 0.466 0.096- 774 1.09 282 1.40 280 1.40
282 0.331 0.437 0.044- 279 1.39 281 1.40 1051 1.50
283 0.342 0.339 0.080- 286 1.40 284 1.41 1051 1.51
284 0.402 0.339 0.080- 776 1.09 283 1.41 285 1.41
285 0.432 0.304 0.119- 775 1.09 288 1.40 284 1.41
286 0.312 0.303 0.117- 777 1.09 283 1.40 287 1.40
287 0.342 0.268 0.155- 778 1.09 288 1.40 286 1.40
288 0.402 0.268 0.156- 287 1.40 285 1.40 1052 1.51
289 0.450 0.265 0.248- 290 1.40 292 1.40 1052 1.50
290 0.410 0.301 0.273- 780 1.09 289 1.40 291 1.40
291 0.426 0.336 0.319- 779 1.08 290 1.40 294 1.40
292 0.506 0.262 0.269- 781 1.09 289 1.40 293 1.40
293 0.522 0.297 0.315- 782 1.09 292 1.40 294 1.41
294 0.482 0.335 0.339- 291 1.40 293 1.41 989 1.53
295 0.059 0.606 0.297- 296 1.38 298 1.38 302 1.54
296 0.102 0.635 0.271- 295 1.38 297 1.38 301 1.55
297 0.155 0.642 0.297- 785 1.09 296 1.38 300 1.42
298 0.064 0.580 0.349- 786 1.09 295 1.38 299 1.42
299 0.118 0.584 0.377- 298 1.42 300 1.44 1055 1.50
300 0.163 0.615 0.351- 787 1.09 297 1.42 299 1.44
301 0.083 0.659 0.213- 1053 1.50 993 1.50 296 1.55
302 0.005 0.607 0.258- 1054 1.50 993 1.52 295 1.54
303 0.180 0.576 0.460- 306 1.40 304 1.40 1055 1.49
304 0.224 0.538 0.471- 789 1.10 303 1.40 305 1.41
305 0.274 0.557 0.499- 788 1.09 304 1.41 308 1.41
306 0.185 0.634 0.475- 790 1.09 307 1.40 303 1.40
307 0.234 0.653 0.502- 791 1.09 306 1.40 308 1.40
308 0.278 0.615 0.515- 307 1.40 305 1.41 309 1.55
309 0.331 0.637 0.549- 322 1.53 310 1.54 308 1.55 323 1.55
310 0.384 0.640 0.511- 313 1.39 311 1.41 309 1.54
311 0.408 0.591 0.486- 793 1.10 310 1.41 312 1.42
312 0.461 0.595 0.457- 792 1.09 315 1.41 311 1.42
313 0.410 0.693 0.503- 794 1.09 310 1.39 314 1.40
314 0.462 0.697 0.473- 795 1.09 313 1.40 315 1.41
315 0.489 0.648 0.452- 314 1.41 312 1.41 1056 1.53
316 0.567 0.594 0.403- 317 1.43 319 1.44 1056 1.52
317 0.530 0.559 0.371- 797 1.09 318 1.42 316 1.43
318 0.549 0.504 0.351- 796 1.09 321 1.39 317 1.42
319 0.624 0.575 0.416- 798 1.09 320 1.40 316 1.44
320 0.641 0.522 0.396- 321 1.38 319 1.40 324 1.57
321 0.604 0.487 0.365- 320 1.38 318 1.39 325 1.56
322 0.343 0.597 0.598- 801 1.09 799 1.09 800 1.09 309 1.53
323 0.319 0.697 0.573- 804 1.09 803 1.09 802 1.09 309 1.55
324 0.699 0.490 0.404- 1058 1.50 994 1.53 320 1.57
325 0.634 0.430 0.350- 1057 1.50 994 1.51 321 1.56
326 0.736 0.381 0.375- 329 1.41 327 1.41 994 1.55
327 0.721 0.330 0.348- 806 1.09 328 1.40 326 1.41
328 0.756 0.282 0.352- 805 1.09 331 1.40 327 1.40
329 0.791 0.386 0.400- 807 1.09 326 1.41 330 1.42
330 0.826 0.337 0.404- 808 1.09 331 1.41 329 1.42 1007 1.71
331 0.808 0.284 0.381- 328 1.40 330 1.41 1059 1.52 1007 1.59
332 0.891 0.227 0.346- 333 1.39 335 1.40 1059 1.49
333 0.887 0.254 0.293- 810 1.09 332 1.39 334 1.40 9 1.63
334 0.932 0.249 0.255- 809 1.08 333 1.40 337 1.40 10 1.81
335 0.940 0.196 0.360- 811 1.09 336 1.39 332 1.40
336 0.984 0.191 0.321- 812 1.09 337 1.39 335 1.39
337 0.980 0.217 0.268- 336 1.39 334 1.40 1060 1.49
338 0.044 0.150 0.220- 339 1.41 341 1.41 1060 1.51
339 0.101 0.133 0.221- 814 1.10 340 1.40 338 1.41
340 0.116 0.076 0.211- 813 1.09 339 1.40 343 1.40
341 0.001 0.108 0.212- 815 1.09 342 1.40 338 1.41
342 0.016 0.051 0.203- 816 1.09 341 1.40 343 1.40
343 0.073 0.035 0.201- 881 1.09 342 1.40 340 1.40
344 0.685 0.658 0.045- 345 1.38 347 1.39 351 1.55
345 0.741 0.669 0.030- 346 1.36 344 1.38 350 1.53
346 0.783 0.677 0.069- 817 1.09 345 1.36 349 1.41
347 0.668 0.652 0.101- 818 1.09 344 1.39 348 1.42
348 0.711 0.659 0.144- 347 1.42 349 1.43 1063 1.49
349 0.768 0.673 0.127- 819 1.09 346 1.41 348 1.43
350 0.746 0.671 0.965- 995 1.49 1061 1.50 345 1.53
351 0.648 0.655 0.990- 1062 1.50 995 1.53 344 1.55
352 0.671 0.701 0.232- 355 1.39 353 1.41 1063 1.51
353 0.684 0.757 0.214- 821 1.09 352 1.41 354 1.42
354 0.661 0.805 0.243- 820 1.09 357 1.40 353 1.42
355 0.633 0.694 0.277- 822 1.09 352 1.39 356 1.40
356 0.610 0.741 0.306- 823 1.09 355 1.40 357 1.41
357 0.624 0.796 0.289- 354 1.40 356 1.41 358 1.56
358 0.598 0.848 0.323- 371 1.52 372 1.53 359 1.55 357 1.56
359 0.642 0.885 0.355- 360 1.39 362 1.40 358 1.55
360 0.652 0.940 0.337- 825 1.09 359 1.39 361 1.40
361 0.682 0.979 0.372- 824 1.09 360 1.40 364 1.40
362 0.665 0.866 0.407- 826 1.08 359 1.40 363 1.41
363 0.694 0.905 0.443- 827 1.09 364 1.40 362 1.41
364 0.701 0.961 0.425- 363 1.40 361 1.40 1064 1.51
365 0.728 0.989 0.526- 368 1.42 366 1.45 1064 1.52
366 0.675 0.987 0.556- 829 1.09 367 1.44 365 1.45
367 0.675 0.980 0.617- 828 1.09 370 1.40 366 1.44
368 0.780 0.980 0.556- 830 1.09 369 1.38 365 1.42
369 0.777 0.973 0.615- 370 1.37 368 1.38 373 1.55
370 0.727 0.974 0.644- 369 1.37 367 1.40 374 1.56
371 0.557 0.824 0.367- 832 1.09 833 1.09 831 1.09 358 1.52
372 0.565 0.886 0.282- 835 1.09 836 1.09 834 1.09 358 1.53
373 0.828 0.963 0.656- 1066 1.50 996 1.51 369 1.55
374 0.740 0.967 0.709- 1065 1.50 996 1.52 370 1.56
375 0.838 0.951 0.771- 376 1.40 378 1.41 996 1.54
376 0.897 0.944 0.769- 838 1.09 375 1.40 377 1.41
377 0.929 0.936 0.819- 837 1.09 376 1.41 380 1.41
378 0.810 0.950 0.824- 839 1.09 375 1.41 379 1.41
379 0.842 0.941 0.875- 840 1.09 380 1.40 378 1.41
380 0.901 0.935 0.872- 379 1.40 377 1.41 1067 1.52
381 0.921 0.869 0.952- 382 1.40 384 1.41 1067 1.51
382 0.963 0.827 0.954- 842 1.09 381 1.40 383 1.40
383 0.950 0.772 0.973- 841 1.08 382 1.40 386 1.41
384 0.866 0.857 0.973- 843 1.09 385 1.41 381 1.41
385 0.853 0.802 0.993- 844 1.09 386 1.40 384 1.41
386 0.894 0.759 0.992- 385 1.40 383 1.41 1068 1.51
387 0.916 0.684 0.062- 390 1.39 388 1.41 1068 1.50
388 0.892 0.654 0.108- 846 1.09 389 1.40 387 1.41
389 0.926 0.640 0.155- 845 1.09 392 1.39 388 1.40
390 0.973 0.699 0.063- 847 1.07 391 1.39 387 1.39
391 0.007 0.685 0.109- 848 1.09 390 1.39 392 1.39
392 0.984 0.655 0.155- 389 1.39 391 1.39 993 1.51
393 0.833 0.420 0.080- 394 1.37 396 1.38 400 1.54
394 0.810 0.366 0.086- 393 1.37 395 1.38 399 1.54
395 0.781 0.340 0.043- 849 1.09 394 1.38 398 1.42
396 0.827 0.452 0.031- 850 1.09 393 1.38 397 1.42
397 0.797 0.427 0.985- 396 1.42 398 1.44 1071 1.50
398 0.774 0.370 0.991- 851 1.09 395 1.42 397 1.44
399 0.823 0.343 0.147- 1069 1.49 997 1.50 394 1.54
400 0.864 0.437 0.136- 1070 1.50 997 1.50 393 1.54
401 0.839 0.457 0.893- 404 1.39 402 1.40 1071 1.50
402 0.870 0.406 0.888- 853 1.09 401 1.40 403 1.40
403 0.916 0.403 0.850- 852 1.09 406 1.39 402 1.40
404 0.855 0.505 0.861- 854 1.09 405 1.39 401 1.39
405 0.900 0.501 0.823- 855 1.09 404 1.39 406 1.39
406 0.930 0.450 0.817- 403 1.39 405 1.39 407 1.53
407 0.979 0.447 0.774- 420 1.51 408 1.53 421 1.53 406 1.53
408 0.027 0.409 0.795- 411 1.39 409 1.40 407 1.53
409 0.066 0.430 0.835- 857 1.08 408 1.40 410 1.40
410 0.112 0.395 0.853- 856 1.09 413 1.40 409 1.40
411 0.033 0.354 0.773- 858 1.09 408 1.39 412 1.39
412 0.079 0.321 0.790- 859 1.09 411 1.39 413 1.40
413 0.118 0.341 0.831- 410 1.40 412 1.40 1072 1.51 132 1.77
414 0.223 0.327 0.842- 417 1.41 415 1.44 1072 1.50
415 0.260 0.335 0.890- 861 1.09 416 1.42 414 1.44
416 0.317 0.353 0.882- 860 1.09 419 1.37 415 1.42
417 0.242 0.341 0.787- 862 1.09 418 1.38 414 1.41
418 0.299 0.357 0.781- 419 1.38 417 1.38 422 1.54
419 0.335 0.362 0.827- 416 1.37 418 1.38 423 1.54
420 0.002 0.506 0.764- 863 1.09 864 1.09 865 1.09 407 1.51
421 0.956 0.424 0.717- 867 1.09 866 1.09 868 1.09 407 1.53
422 0.332 0.371 0.726- 1074 1.50 998 1.52 418 1.54 1093 1.58
423 0.395 0.379 0.807- 998 1.49 1073 1.49 419 1.54
424 0.444 0.400 0.706- 425 1.39 427 1.40 998 1.52
425 0.438 0.406 0.648- 870 1.08 424 1.39 426 1.41
426 0.485 0.422 0.614- 869 1.08 429 1.40 425 1.41
427 0.497 0.409 0.732- 871 1.09 424 1.40 428 1.40
428 0.544 0.426 0.699- 872 1.09 429 1.40 427 1.40
429 0.538 0.434 0.641- 426 1.40 428 1.40 1075 1.51
430 0.602 0.513 0.627- 431 1.39 433 1.41 1075 1.50
431 0.564 0.542 0.662- 874 1.09 430 1.39 432 1.39
432 0.577 0.595 0.685- 873 1.09 431 1.39 435 1.40
433 0.655 0.539 0.613- 875 1.09 434 1.41 430 1.41
434 0.669 0.593 0.636- 876 1.09 433 1.41 435 1.41
435 0.630 0.620 0.672- 432 1.40 434 1.41 1076 1.50
436 0.655 0.672 0.759- 437 1.39 439 1.41 1076 1.50
437 0.710 0.679 0.780- 878 1.09 438 1.39 436 1.39
438 0.720 0.676 0.838- 877 1.09 437 1.39 441 1.41
439 0.610 0.661 0.797- 879 1.09 440 1.40 436 1.41
440 0.620 0.657 0.856- 880 1.09 441 1.40 439 1.40 1021 1.68
441 0.675 0.665 0.877- 440 1.40 438 1.41 995 1.52
442 0.655 0.189 0.714- 443 1.37 445 1.39 449 1.55
443 0.627 0.179 0.664- 442 1.37 444 1.39 448 1.56
444 0.641 0.207 0.614- 883 1.09 443 1.39 447 1.43
445 0.701 0.226 0.718- 884 1.08 442 1.39 446 1.42
446 0.717 0.256 0.668- 445 1.42 447 1.44 1079 1.50
447 0.687 0.247 0.616- 885 1.09 444 1.43 446 1.44
448 0.579 0.134 0.674- 1077 1.49 999 1.49 443 1.56
449 0.628 0.153 0.763- 1078 1.50 999 1.51 442 1.55
450 0.744 0.353 0.695- 451 1.39 453 1.40 1079 1.50
451 0.712 0.390 0.661- 887 1.09 450 1.39 452 1.40
452 0.690 0.440 0.684- 886 1.09 451 1.40 455 1.41
453 0.755 0.367 0.752- 888 1.09 450 1.40 454 1.40
454 0.733 0.418 0.775- 889 1.09 455 1.40 453 1.40
455 0.701 0.455 0.741- 454 1.40 452 1.41 456 1.55
456 0.678 0.512 0.765- 469 1.52 470 1.54 457 1.54 455 1.55
457 0.676 0.510 0.831- 458 1.39 460 1.41 456 1.54
458 0.726 0.513 0.862- 891 1.09 457 1.39 459 1.40
459 0.724 0.514 0.922- 890 1.09 458 1.40 462 1.40
460 0.623 0.507 0.860- 892 1.09 461 1.41 457 1.41
461 0.621 0.506 0.920- 893 1.09 462 1.40 460 1.41
462 0.672 0.509 0.951- 459 1.40 461 1.40 1080 1.51
463 0.614 0.514 0.040- 466 1.41 464 1.44 1080 1.50
464 0.571 0.550 0.014- 895 1.09 465 1.42 463 1.44
465 0.518 0.558 0.041- 894 1.09 468 1.38 464 1.42
466 0.601 0.486 0.091- 896 1.09 467 1.37 463 1.41
467 0.549 0.495 0.116- 468 1.37 466 1.37 471 1.54
468 0.509 0.531 0.093- 467 1.37 465 1.38 472 1.55
469 0.618 0.521 0.743- 897 1.08 899 1.09 898 1.09 456 1.52
470 0.716 0.561 0.745- 901 1.09 900 1.09 902 1.09 456 1.54
471 0.526 0.469 0.172- 1082 1.50 1000 1.51 467 1.54
472 0.456 0.534 0.133- 1081 1.49 1000 1.51 468 1.55
473 0.428 0.480 0.232- 476 1.40 474 1.41 1000 1.53
474 0.372 0.501 0.235- 904 1.09 475 1.41 473 1.41
475 0.337 0.487 0.282- 903 1.09 478 1.41 474 1.41
476 0.449 0.446 0.276- 905 1.09 477 1.39 473 1.40
477 0.416 0.433 0.323- 906 1.08 476 1.39 478 1.39
478 0.360 0.453 0.327- 477 1.39 475 1.41 1083 1.50
479 0.336 0.378 0.396- 480 1.41 482 1.41 1083 1.52
480 0.344 0.365 0.454- 908 1.09 481 1.40 479 1.41
481 0.352 0.308 0.472- 907 1.09 484 1.40 480 1.40
482 0.337 0.333 0.355- 909 1.09 483 1.41 479 1.41
483 0.345 0.277 0.373- 910 1.09 482 1.41 484 1.41
484 0.351 0.264 0.432- 481 1.40 483 1.41 1084 1.50
485 0.362 0.202 0.515- 486 1.37 488 1.40 1084 1.51
486 0.409 0.179 0.540- 912 1.06 485 1.37 487 1.41 1010 1.59
487 0.415 0.178 0.600- 911 1.09 490 1.39 486 1.41
488 0.319 0.225 0.549- 913 1.08 485 1.40 489 1.40
489 0.324 0.225 0.609- 914 1.09 490 1.40 488 1.40
490 0.372 0.201 0.634- 979 1.09 487 1.39 489 1.40
491 0.337 0.152 0.786- 492 1.37 494 1.39 498 1.55
492 0.374 0.109 0.775- 491 1.37 493 1.39 497 1.57
493 0.431 0.111 0.793- 915 1.08 492 1.39 496 1.43
494 0.351 0.199 0.819- 916 1.09 491 1.39 495 1.43
495 0.408 0.202 0.842- 494 1.43 496 1.44 1087 1.53
496 0.448 0.158 0.827- 917 1.09 493 1.43 495 1.44
497 0.344 0.061 0.739- 1085 1.49 1001 1.50 492 1.57
498 0.279 0.138 0.758- 1086 1.50 1001 1.51 491 1.55
499 0.489 0.259 0.883- 500 1.40 502 1.41 1087 1.53
500 0.525 0.212 0.891- 919 1.09 499 1.40 501 1.42
501 0.585 0.219 0.888- 918 1.09 504 1.41 500 1.42
502 0.513 0.314 0.877- 920 1.08 503 1.40 499 1.41
503 0.573 0.321 0.875- 921 1.09 504 1.40 502 1.40
504 0.609 0.273 0.878- 503 1.40 501 1.41 505 1.56
505 0.674 0.282 0.871- 518 1.53 519 1.53 506 1.54 504 1.56
506 0.709 0.247 0.915- 507 1.38 509 1.41 505 1.54
507 0.682 0.209 0.951- 923 1.09 506 1.38 508 1.39
508 0.715 0.176 0.988- 922 1.09 507 1.39 511 1.41
509 0.769 0.255 0.917- 924 1.09 510 1.40 506 1.41
510 0.801 0.222 0.955- 925 1.09 511 1.39 509 1.40
511 0.774 0.183 0.990- 510 1.39 508 1.41 1088 1.50
512 0.864 0.124 0.010- 513 1.42 515 1.44 1088 1.53
513 0.900 0.097 0.051- 927 1.07 514 1.40 512 1.42
514 0.950 0.069 0.034- 926 1.09 517 1.34 513 1.40
515 0.882 0.127 0.952- 928 1.09 516 1.41 512 1.44
516 0.935 0.100 0.939- 517 1.38 515 1.41 520 1.56
517 0.965 0.071 0.979- 514 1.34 516 1.38 521 1.52
518 0.689 0.345 0.878- 929 1.09 931 1.09 930 1.09 505 1.53
519 0.692 0.262 0.811- 934 1.09 933 1.09 932 1.09 505 1.53
520 0.968 0.097 0.881- 1090 1.50 1002 1.53 516 1.56
521 0.018 0.043 0.953- 1002 1.47 1089 1.49 517 1.52
522 0.067 0.041 0.852- 525 1.38 523 1.41 1002 1.51
523 0.111 0.006 0.874- 936 1.09 524 1.39 522 1.41
524 0.154 0.988 0.837- 935 1.09 527 1.39 523 1.39
525 0.067 0.058 0.796- 937 1.09 522 1.38 526 1.39
526 0.111 0.041 0.761- 938 1.06 525 1.39 527 1.40
527 0.154 0.005 0.781- 524 1.39 526 1.40 1091 1.50
528 0.257 0.979 0.770- 529 1.40 531 1.41 1091 1.51
529 0.297 0.941 0.747- 940 1.09 528 1.40 530 1.40
530 0.351 0.936 0.773- 939 1.09 529 1.40 533 1.40
531 0.271 0.013 0.818- 941 1.09 532 1.41 528 1.41
532 0.325 0.007 0.843- 942 1.09 533 1.40 531 1.41
533 0.365 0.969 0.821- 530 1.40 532 1.40 1092 1.51
534 0.466 1.000 0.819- 537 1.40 535 1.40 1092 1.51
535 0.510 0.024 0.850- 944 1.09 534 1.40 536 1.40
536 0.548 0.062 0.823- 943 1.09 535 1.40 539 1.40
537 0.461 0.010 0.760- 945 1.08 534 1.40 538 1.40
538 0.498 0.048 0.733- 946 1.09 537 1.40 539 1.41
539 0.541 0.075 0.765- 536 1.40 538 1.41 999 1.52
540 0.476 0.236 0.642- 543 1.36 541 1.37 547 1.54
541 0.445 0.283 0.626- 540 1.37 542 1.37 546 1.53
542 0.443 0.301 0.570- 947 1.09 541 1.37 545 1.41
543 0.508 0.206 0.604- 948 1.07 540 1.36 544 1.40
544 0.508 0.222 0.547- 543 1.40 545 1.43 1095 1.48
545 0.475 0.270 0.529- 949 1.09 542 1.41 544 1.43
546 0.415 0.308 0.677- 1093 1.49 1003 1.51 541 1.53
547 0.469 0.226 0.707- 1094 1.50 1003 1.50 540 1.54
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981 0.664 0.265 0.130- 8 1.51 7 1.51 98 1.54
982 0.419 0.052 0.498- 31 1.52 30 1.52 32 1.55
983 0.085 0.710 0.810- 56 1.51 57 1.53 147 1.56
984 0.463 0.896 0.279- 81 1.50 79 1.50 80 1.50
985 0.622 0.794 0.769- 686 1.07 105 1.51 106 1.51
986 0.068 0.193 0.753- 128 1.51 129 1.51 130 1.53
987 0.819 0.799 0.218- 155 1.50 154 1.52 245 1.53
988 0.189 0.531 0.268- 177 1.50 178 1.51 179 1.53
989 0.501 0.375 0.387- 203 1.50 204 1.52 294 1.53
990 0.957 0.690 0.663- 226 1.49 227 1.50 228 1.50
991 0.089 0.837 0.869- 784 1.07 252 1.50 253 1.50
992 0.396 0.610 0.055- 276 1.51 275 1.52 277 1.53
993 0.021 0.641 0.205- 301 1.50 392 1.51 302 1.52
994 0.693 0.431 0.376- 325 1.51 324 1.53 326 1.55
995 0.689 0.663 0.940- 350 1.49 441 1.52 351 1.53
996 0.804 0.960 0.716- 373 1.51 374 1.52 375 1.54
997 0.857 0.388 0.177- 882 1.07 400 1.50 399 1.50
998 0.393 0.384 0.744- 423 1.49 424 1.52 422 1.52 1093 1.71
999 0.581 0.118 0.736- 448 1.49 449 1.51 539 1.52
1000 0.467 0.494 0.182- 471 1.51 472 1.51 473 1.53
1001 0.284 0.081 0.729- 497 1.50 498 1.51 588 1.54
1002 0.020 0.059 0.893- 521 1.47 522 1.51 520 1.53
1003 0.430 0.272 0.728- 980 1.07 547 1.50 546 1.51
1004 0.056 0.535 0.599- 570 1.50 569 1.53 571 1.54
1005 0.674 0.368 0.081- 7 1.50
1006 0.682 0.178 0.203- 8 1.50
1007 0.830 0.326 0.332- 9 1.54 5 1.54 331 1.59 330 1.71
1008 0.158 0.076 0.442- 21 1.52 22 1.53
1009 0.437 0.977 0.413- 31 1.50
1010 0.365 0.132 0.561- 30 1.50 486 1.59
1011 0.627 0.052 0.633- 38 1.50 37 1.50
1012 0.836 0.127 0.523- 44 1.50 43 1.51
1013 0.181 0.772 0.795- 56 1.50 1045 1.56
1014 0.976 0.676 0.794- 57 1.50 251 1.68 248 1.75
1015 0.944 0.875 0.653- 54 1.51 58 1.51
1016 0.522 0.788 0.513- 71 1.51 70 1.54
1017 0.482 0.003 0.314- 80 1.50
1018 0.450 0.783 0.283- 79 1.50
1019 0.405 0.943 0.045- 86 1.48 87 1.49
1020 0.491 0.165 0.980- 92 1.51 93 1.51
1021 0.625 0.728 0.862- 105 1.50 440 1.68
1022 0.580 0.850 0.678- 106 1.50
1023 0.361 0.761 0.734- 107 1.49 103 1.50
1024 0.166 0.088 0.530- 120 1.50 119 1.50
1025 0.967 0.139 0.743- 129 1.50
1026 0.174 0.227 0.728- 128 1.50
1027 0.027 0.331 0.957- 135 1.52 136 1.53
1028 0.176 0.531 0.960- 142 1.51 141 1.52
1029 0.901 0.722 0.194- 154 1.50
1030 0.760 0.897 0.215- 155 1.49
1031 0.946 0.992 0.083- 152 1.52 156 1.52
1032 0.022 0.401 0.107- 169 1.52 168 1.52
1033 0.194 0.446 0.345- 178 1.50
1034 0.160 0.589 0.175- 177 1.49
1035 0.343 0.700 0.369- 185 1.52 184 1.52
1036 0.215 0.895 0.456- 190 1.52 191 1.52
1037 0.610 0.344 0.396- 203 1.50
1038 0.401 0.429 0.410- 204 1.50
1039 0.523 0.576 0.561- 201 1.52 205 1.53
1040 0.150 0.565 0.792- 217 1.50 218 1.50
1041 0.025 0.768 0.617- 227 1.49
1042 0.923 0.601 0.726- 226 1.50
1043 0.737 0.770 0.588- 234 1.48 233 1.49
1044 0.675 0.670 0.373- 239 1.49 240 1.49
1045 0.148 0.743 0.845- 252 1.49 1013 1.56 56 1.61
1046 1.000 0.904 0.893- 253 1.50
1047 0.864 0.699 0.903- 254 1.50 250 1.51 1061 1.71
1048 0.483 0.858 0.011- 267 1.51 266 1.51
1049 0.387 0.626 0.168- 276 1.50 1081 1.71
1050 0.421 0.630 0.945- 275 1.50
1051 0.309 0.377 0.040- 282 1.50 283 1.51
1052 0.433 0.230 0.197- 289 1.50 288 1.51
1053 0.118 0.692 0.171- 301 1.50
1054 0.949 0.579 0.270- 302 1.50
1055 0.126 0.555 0.433- 303 1.49 299 1.50
1056 0.547 0.652 0.423- 316 1.52 315 1.53
1057 0.609 0.381 0.318- 325 1.50
1058 0.751 0.513 0.434- 324 1.50
1059 0.843 0.231 0.388- 332 1.49 331 1.52 568 1.76
1060 0.028 0.211 0.227- 337 1.49 338 1.51
1061 0.800 0.680 0.932- 350 1.50 1047 1.71
1062 0.585 0.646 0.988- 351 1.50
1063 0.697 0.650 0.205- 348 1.49 352 1.51
1064 0.731 0.004 0.463- 364 1.51 365 1.52
1065 0.697 0.967 0.757- 374 1.50
1066 0.890 0.959 0.640- 373 1.50
1067 0.934 0.927 0.927- 381 1.51 380 1.52
1068 0.880 0.699 0.011- 387 1.50 386 1.51
1069 0.805 0.287 0.170- 399 1.49
1070 0.895 0.492 0.147- 400 1.50
1071 0.787 0.460 0.931- 401 1.50 397 1.50
1072 0.165 0.302 0.851- 414 1.50 413 1.51
1073 0.446 0.389 0.844- 423 1.49
1074 0.308 0.371 0.666- 422 1.50 1093 1.65
1075 0.587 0.455 0.605- 430 1.50 429 1.51
1076 0.644 0.678 0.697- 435 1.50 436 1.50
1077 0.538 0.110 0.632- 36 1.47 448 1.49
1078 0.645 0.153 0.824- 449 1.50
1079 0.766 0.298 0.671- 450 1.50 446 1.50
1080 0.672 0.508 0.015- 463 1.50 462 1.51
1081 0.405 0.571 0.124- 472 1.49 1049 1.71 276 1.78
1082 0.557 0.428 0.210- 471 1.50
1083 0.324 0.439 0.378- 478 1.50 479 1.52
1084 0.357 0.204 0.451- 484 1.50 485 1.51
1085 0.370 0.007 0.718- 497 1.49
1086 0.227 0.176 0.758- 498 1.50
1087 0.425 0.252 0.881- 499 1.53 495 1.53
1088 0.808 0.148 0.032- 511 1.50 512 1.53
1089 0.060 0.007 0.984- 521 1.49
1090 0.952 0.124 0.825- 520 1.50
1091 0.200 0.984 0.741- 527 1.50 528 1.51
1092 0.423 0.962 0.848- 534 1.51 533 1.51
1093 0.377 0.359 0.677- 546 1.49 422 1.58 1074 1.65 998 1.71
1094 0.496 0.180 0.741- 547 1.50
1095 0.542 0.190 0.505- 544 1.48 548 1.49
1096 0.943 0.301 0.672- 560 1.51 561 1.53
1097 0.154 0.506 0.648- 570 1.50
1098 0.947 0.526 0.562- 569 1.50
1099 0.143 0.747 0.499- 577 1.50 576 1.52
1100 0.096 0.957 0.621- 582 1.51 583 1.52
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 12910.2636
direct lattice vectors reciprocal lattice vectors
23.459119240 0.000000000 0.000000000 0.042627346 0.000000000 0.000000000
0.000000000 23.459119240 0.000000000 0.000000000 0.042627346 0.000000000
0.000000000 0.000000000 23.459119240 0.000000000 0.000000000 0.042627346
length of vectors
23.459119240 23.459119240 23.459119240 0.042627346 0.042627346 0.042627346
position of ions in fractional coordinates (direct lattice)
0.732647120 0.282250650 0.207854320
0.730996280 0.331363230 0.175934020
0.763646880 0.378507200 0.189088840
0.766386750 0.277215100 0.256366300
0.797793810 0.326399490 0.274633200
0.798043820 0.376536250 0.239318130
0.688528060 0.324003990 0.125734990
0.692178140 0.237098220 0.181260120
0.893908250 0.313400400 0.328294400
0.924975140 0.322456620 0.278413440
0.984394050 0.312731550 0.277631910
0.922401250 0.293164770 0.377411260
0.981707330 0.284100800 0.376833200
0.012884050 0.294192940 0.327512050
0.079247200 0.285915620 0.327561500
0.097549770 0.229560000 0.357851110
0.107403980 0.229489430 0.416936130
0.127580230 0.179752530 0.444271040
0.106395450 0.179372740 0.326186350
0.127105680 0.129644420 0.353502900
0.137564030 0.129932200 0.412577730
0.222458740 0.066664150 0.435651040
0.243661710 0.030733950 0.390305870
0.302505410 0.013856860 0.389972700
0.261444850 0.089641180 0.476207030
0.318126750 0.071969260 0.473682310
0.337196040 0.033350090 0.433871630
0.106343140 0.336166360 0.359671510
0.101366790 0.285587790 0.266011260
0.367787180 0.089145030 0.513869810
0.400740490 0.018037320 0.446113460
0.478378010 0.052529900 0.526770160
0.503698870 0.000619160 0.541644370
0.553123240 0.000223180 0.575311070
0.506596410 0.103974130 0.540960120
0.556772510 0.102883820 0.572044050
0.577811110 0.051708950 0.592671830
0.680054750 0.073844720 0.604514790
0.725452520 0.094735610 0.637645080
0.776117750 0.112502860 0.611187460
0.684518670 0.072754340 0.545170590
0.734933200 0.090793080 0.518636670
0.781227950 0.109596080 0.551699310
0.849526380 0.082685070 0.478567440
0.896857650 0.088733360 0.442730620
0.907668930 0.047535030 0.400858200
0.813857200 0.035645660 0.473021670
0.824265200 0.994794880 0.431193100
0.871136480 0.000500810 0.395201090
0.024375020 0.770715560 0.748674870
0.077420890 0.795735790 0.749770500
0.088690820 0.846327170 0.722713510
0.979114320 0.794137610 0.718195650
0.989274820 0.846109300 0.688616900
0.044267100 0.872575210 0.692088950
0.118920630 0.759397450 0.785444500
0.025253550 0.715533540 0.784982280
0.884787940 0.850916020 0.660129470
0.863981630 0.834365460 0.713336780
0.805732760 0.821165530 0.719528830
0.849331210 0.848929450 0.612366290
0.790510350 0.836086530 0.618201630
0.768330960 0.824656450 0.672048620
0.703157460 0.814909250 0.681853610
0.667134180 0.810672760 0.626000900
0.656259160 0.757256200 0.601440420
0.611362880 0.751204570 0.562070730
0.640272690 0.859636240 0.603902510
0.595946160 0.853880770 0.563354800
0.577611200 0.798548870 0.547116960
0.510331360 0.831107830 0.466735860
0.516144410 0.891380030 0.476469020
0.505872330 0.930303530 0.431016400
0.491956340 0.811232250 0.412583360
0.482110250 0.850679700 0.370539280
0.489965040 0.908103760 0.378962610
0.679514450 0.865375400 0.716740310
0.695649020 0.759722560 0.716020460
0.463274880 0.839498830 0.308922800
0.478418620 0.940304500 0.323034920
0.448849450 0.907419970 0.217649150
0.426929280 0.864030460 0.183012680
0.412980130 0.875732310 0.126544540
0.457818430 0.961578880 0.195373020
0.445382850 0.972637140 0.138970180
0.421050190 0.930244570 0.104949150
0.427644060 0.000179010 0.029418310
0.423877460 0.046127110 0.067780120
0.446091350 0.099467310 0.052795910
0.452940490 0.007692700 0.976227110
0.473544080 0.061301300 0.960392260
0.469864810 0.107431690 0.998414900
0.534992270 0.189751350 0.019910580
0.557971640 0.157470930 0.064571170
0.599619720 0.181779640 0.100640360
0.553095640 0.245800630 0.011588270
0.594160210 0.270024550 0.047361160
0.617934170 0.238064080 0.091651610
0.519568040 0.782598730 0.750408780
0.531442080 0.750631440 0.798152470
0.490221270 0.719507480 0.826251330
0.465368960 0.786145600 0.727751400
0.420698910 0.756179110 0.755918910
0.433421760 0.721851890 0.805197400
0.595456450 0.755794580 0.813035130
0.574743460 0.811638930 0.728878560
0.357469850 0.813564610 0.698374200
0.317224980 0.818662490 0.654414410
0.319034430 0.866266030 0.618175290
0.396605440 0.857458730 0.708333180
0.398876360 0.904188680 0.672088840
0.362143140 0.907533940 0.625631030
0.369285090 0.956313870 0.582990270
0.313127280 0.988424810 0.573924790
0.273498520 0.967535890 0.535000030
0.225116330 0.999221840 0.521844220
0.302771940 0.039949580 0.602887850
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0.389450780 0.930552890 0.526007610
0.414461340 0.998166860 0.604920150
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0.026586120 0.152739460 0.723901670
0.057649160 0.226800450 0.807691700
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0.092645960 0.290627510 0.881498610
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0.994370080 0.259730070 0.882398670
0.038406900 0.293011600 0.905434550
0.065911880 0.382672810 0.956790280
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0.112134500 0.385211970 0.994652910
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0.059910650 0.006531580 0.983613070
0.951952420 0.123524740 0.825303530
0.199806870 0.984380870 0.740616140
0.422950150 0.962163520 0.848251340
0.376788870 0.359125760 0.677313320
0.496356920 0.179616560 0.741008190
0.542361130 0.189725460 0.504784240
0.942744440 0.300598570 0.672418450
0.154238300 0.505862390 0.648366210
0.947051980 0.525888080 0.561721780
0.143154870 0.746550720 0.498810410
0.095664310 0.956500770 0.620587510
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
181 181
182 182
183 183
184 184
185 185
186 186
187 187
188 188
189 189
190 190
191 191
192 192
193 193
194 194
195 195
196 196
197 197
198 198
199 199
200 200
201 201
202 202
203 203
204 204
205 205
206 206
207 207
208 208
209 209
210 210
211 211
212 212
213 213
214 214
215 215
216 216
217 217
218 218
219 219
220 220
221 221
222 222
223 223
224 224
225 225
226 226
227 227
228 228
229 229
230 230
231 231
232 232
233 233
234 234
235 235
236 236
237 237
238 238
239 239
240 240
241 241
242 242
243 243
244 244
245 245
246 246
247 247
248 248
249 249
250 250
251 251
252 252
253 253
254 254
255 255
256 256
257 257
258 258
259 259
260 260
261 261
262 262
263 263
264 264
265 265
266 266
267 267
268 268
269 269
270 270
271 271
272 272
273 273
274 274
275 275
276 276
277 277
278 278
279 279
280 280
281 281
282 282
283 283
284 284
285 285
286 286
287 287
288 288
289 289
290 290
291 291
292 292
293 293
294 294
295 295
296 296
297 297
298 298
299 299
300 300
301 301
302 302
303 303
304 304
305 305
306 306
307 307
308 308
309 309
310 310
311 311
312 312
313 313
314 314
315 315
316 316
317 317
318 318
319 319
320 320
321 321
322 322
323 323
324 324
325 325
326 326
327 327
328 328
329 329
330 330
331 331
332 332
333 333
334 334
335 335
336 336
337 337
338 338
339 339
340 340
341 341
342 342
343 343
344 344
345 345
346 346
347 347
348 348
349 349
350 350
351 351
352 352
353 353
354 354
355 355
356 356
357 357
358 358
359 359
360 360
361 361
362 362
363 363
364 364
365 365
366 366
367 367
368 368
369 369
370 370
371 371
372 372
373 373
374 374
375 375
376 376
377 377
378 378
379 379
380 380
381 381
382 382
383 383
384 384
385 385
386 386
387 387
388 388
389 389
390 390
391 391
392 392
393 393
394 394
395 395
396 396
397 397
398 398
399 399
400 400
401 401
402 402
403 403
404 404
405 405
406 406
407 407
408 408
409 409
410 410
411 411
412 412
413 413
414 414
415 415
416 416
417 417
418 418
419 419
420 420
421 421
422 422
423 423
424 424
425 425
426 426
427 427
428 428
429 429
430 430
431 431
432 432
433 433
434 434
435 435
436 436
437 437
438 438
439 439
440 440
441 441
442 442
443 443
444 444
445 445
446 446
447 447
448 448
449 449
450 450
451 451
452 452
453 453
454 454
455 455
456 456
457 457
458 458
459 459
460 460
461 461
462 462
463 463
464 464
465 465
466 466
467 467
468 468
469 469
470 470
471 471
472 472
473 473
474 474
475 475
476 476
477 477
478 478
479 479
480 480
481 481
482 482
483 483
484 484
485 485
486 486
487 487
488 488
489 489
490 490
491 491
492 492
493 493
494 494
495 495
496 496
497 497
498 498
499 499
500 500
501 501
502 502
503 503
504 504
505 505
506 506
507 507
508 508
509 509
510 510
511 511
512 512
513 513
514 514
515 515
516 516
517 517
518 518
519 519
520 520
521 521
522 522
523 523
524 524
525 525
526 526
527 527
528 528
529 529
530 530
531 531
532 532
533 533
534 534
535 535
536 536
537 537
538 538
539 539
540 540
541 541
542 542
543 543
544 544
545 545
546 546
547 547
548 548
549 549
550 550
551 551
552 552
553 553
554 554
555 555
556 556
557 557
558 558
559 559
560 560
561 561
562 562
563 563
564 564
565 565
566 566
567 567
568 568
569 569
570 570
571 571
572 572
573 573
574 574
575 575
576 576
577 577
578 578
579 579
580 580
581 581
582 582
583 583
584 584
585 585
586 586
587 587
588 588
589 589
590 590
591 591
592 592
593 593
594 594
595 595
596 596
597 597
598 598
599 599
600 600
601 601
602 602
603 603
604 604
605 605
606 606
607 607
608 608
609 609
610 610
611 611
612 612
613 613
614 614
615 615
616 616
617 617
618 618
619 619
620 620
621 621
622 622
623 623
624 624
625 625
626 626
627 627
628 628
629 629
630 630
631 631
632 632
633 633
634 634
635 635
636 636
637 637
638 638
639 639
640 640
641 641
642 642
643 643
644 644
645 645
646 646
647 647
648 648
649 649
650 650
651 651
652 652
653 653
654 654
655 655
656 656
657 657
658 658
659 659
660 660
661 661
662 662
663 663
664 664
665 665
666 666
667 667
668 668
669 669
670 670
671 671
672 672
673 673
674 674
675 675
676 676
677 677
678 678
679 679
680 680
681 681
682 682
683 683
684 684
685 685
686 686
687 687
688 688
689 689
690 690
691 691
692 692
693 693
694 694
695 695
696 696
697 697
698 698
699 699
700 700
701 701
702 702
703 703
704 704
705 705
706 706
707 707
708 708
709 709
710 710
711 711
712 712
713 713
714 714
715 715
716 716
717 717
718 718
719 719
720 720
721 721
722 722
723 723
724 724
725 725
726 726
727 727
728 728
729 729
730 730
731 731
732 732
733 733
734 734
735 735
736 736
737 737
738 738
739 739
740 740
741 741
742 742
743 743
744 744
745 745
746 746
747 747
748 748
749 749
750 750
751 751
752 752
753 753
754 754
755 755
756 756
757 757
758 758
759 759
760 760
761 761
762 762
763 763
764 764
765 765
766 766
767 767
768 768
769 769
770 770
771 771
772 772
773 773
774 774
775 775
776 776
777 777
778 778
779 779
780 780
781 781
782 782
783 783
784 784
785 785
786 786
787 787
788 788
789 789
790 790
791 791
792 792
793 793
794 794
795 795
796 796
797 797
798 798
799 799
800 800
801 801
802 802
803 803
804 804
805 805
806 806
807 807
808 808
809 809
810 810
811 811
812 812
813 813
814 814
815 815
816 816
817 817
818 818
819 819
820 820
821 821
822 822
823 823
824 824
825 825
826 826
827 827
828 828
829 829
830 830
831 831
832 832
833 833
834 834
835 835
836 836
837 837
838 838
839 839
840 840
841 841
842 842
843 843
844 844
845 845
846 846
847 847
848 848
849 849
850 850
851 851
852 852
853 853
854 854
855 855
856 856
857 857
858 858
859 859
860 860
861 861
862 862
863 863
864 864
865 865
866 866
867 867
868 868
869 869
870 870
871 871
872 872
873 873
874 874
875 875
876 876
877 877
878 878
879 879
880 880
881 881
882 882
883 883
884 884
885 885
886 886
887 887
888 888
889 889
890 890
891 891
892 892
893 893
894 894
895 895
896 896
897 897
898 898
899 899
900 900
901 901
902 902
903 903
904 904
905 905
906 906
907 907
908 908
909 909
910 910
911 911
912 912
913 913
914 914
915 915
916 916
917 917
918 918
919 919
920 920
921 921
922 922
923 923
924 924
925 925
926 926
927 927
928 928
929 929
930 930
931 931
932 932
933 933
934 934
935 935
936 936
937 937
938 938
939 939
940 940
941 941
942 942
943 943
944 944
945 945
946 946
947 947
948 948
949 949
950 950
951 951
952 952
953 953
954 954
955 955
956 956
957 957
958 958
959 959
960 960
961 961
962 962
963 963
964 964
965 965
966 966
967 967
968 968
969 969
970 970
971 971
972 972
973 973
974 974
975 975
976 976
977 977
978 978
979 979
980 980
981 981
982 982
983 983
984 984
985 985
986 986
987 987
988 988
989 989
990 990
991 991
992 992
993 993
994 994
995 995
996 996
997 997
998 998
999 999
1000 1000
1001 1001
1002 1002
1003 1003
1004 1004
1005 1005
1006 1006
1007 1007
1008 1008
1009 1009
1010 1010
1011 1011
1012 1012
1013 1013
1014 1014
1015 1015
1016 1016
1017 1017
1018 1018
1019 1019
1020 1020
1021 1021
1022 1022
1023 1023
1024 1024
1025 1025
1026 1026
1027 1027
1028 1028
1029 1029
1030 1030
1031 1031
1032 1032
1033 1033
1034 1034
1035 1035
1036 1036
1037 1037
1038 1038
1039 1039
1040 1040
1041 1041
1042 1042
1043 1043
1044 1044
1045 1045
1046 1046
1047 1047
1048 1048
1049 1049
1050 1050
1051 1051
1052 1052
1053 1053
1054 1054
1055 1055
1056 1056
1057 1057
1058 1058
1059 1059
1060 1060
1061 1061
1062 1062
1063 1063
1064 1064
1065 1065
1066 1066
1067 1067
1068 1068
1069 1069
1070 1070
1071 1071
1072 1072
1073 1073
1074 1074
1075 1075
1076 1076
1077 1077
1078 1078
1079 1079
1080 1080
1081 1081
1082 1082
1083 1083
1084 1084
1085 1085
1086 1086
1087 1087
1088 1088
1089 1089
1090 1090
1091 1091
1092 1092
1093 1093
1094 1094
1095 1095
1096 1096
1097 1097
1098 1098
1099 1099
1100 1100
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.042627346 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.042627346 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.042627346 0.000000000 0.000000000 1.000000000
Length of vectors
0.042627346 0.042627346 0.042627346
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 2272
number of dos NEDOS = 301 number of ions NIONS = 1100
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 6554 max aug-charges IRDMAX= 4315
dimension x,y,z NGX = 160 NGY = 160 NGZ = 160
dimension x,y,z NGXF= 320 NGYF= 320 NGZF= 320
support grid NGXF= 320 NGYF= 320 NGZF= 320
ions per type = 588 392 24 96
NGX,Y,Z is equivalent to a cutoff of 11.34, 11.34, 11.34 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.68, 22.68, 22.68 a.u.
SYSTEM = MD_573K__298K_BPADATPEQ3_4Nmol
POSCAR = MD_573K__298K_BPADATPEQ3_4Nmol
Startparameter for this run:
NWRITE = -1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 38.26 38.26 38.26*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 = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 30 number of steps for IOM
NBLOCK = 1; KBLOCK = 30 inner block; outer block
IBRION = 0 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 = 12 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 4.0000 time-step for ionic-motion
TEIN = 573.0 initial temperature
TEBEG = 573.0; TEEND = 298.0 temperature during run
SMASS = 3.70 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.39E+14 period in steps = 0.40E+02 mass= 0.155E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 1.00 14.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 5.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.32 0.75 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 3440.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.11E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 11.74 79.20
Fermi-wavevector in a.u.,A,eV,Ry = 1.053455 1.990741 15.099299 1.109767
Thomas-Fermi vector in A = 2.188577
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
--------------------------------------------------------------------------------------------------------
molecular dynamics for ions
using nose mass (canonical ensemble)
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 552
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 : 12910.26
direct lattice vectors reciprocal lattice vectors
23.459119240 0.000000000 0.000000000 0.042627346 0.000000000 0.000000000
0.000000000 23.459119240 0.000000000 0.000000000 0.042627346 0.000000000
0.000000000 0.000000000 23.459119240 0.000000000 0.000000000 0.042627346
length of vectors
23.459119240 23.459119240 23.459119240 0.042627346 0.042627346 0.042627346
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
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position of ions in cartesian coordinates (Angst):
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0.45410427 10.02124685 20.88346489
2.81592382 8.21215535 0.56511423
4.32773550 10.19696363 0.56508444
4.57807058 16.28356466 19.85220341
5.49886658 14.47591472 21.29075015
1.52319193 12.93345535 21.92365702
0.61802369 14.56742335 20.28026243
20.63063259 22.71604225 8.51233941
15.61674389 18.94005116 17.99668866
23.02504695 18.79546416 3.13838302
19.83115449 22.61697346 3.39465162
0.21049563 20.99463085 2.11097659
18.97761156 2.61182526 3.94919915
19.79459861 0.40548196 3.23049948
0.22006413 2.08147369 2.40190532
22.82863125 4.30510027 3.11636336
21.92435704 9.32099402 4.32237275
20.33332321 7.43550250 4.74387705
22.44351039 4.99628943 1.88200080
0.56144100 6.89553715 1.44076855
2.75488015 8.52230508 6.61195135
1.20631342 7.86264755 4.69333579
1.91581290 11.75817294 2.88275064
18.92619644 4.30742389 5.17442368
19.27765135 6.04403164 5.20753833
20.51559751 4.89486651 5.71184582
19.44318663 5.08428436 1.56445160
18.61455236 6.16332361 2.69926233
18.29793777 4.41437894 2.74474369
6.82519639 16.48995354 6.22808861
5.33254752 14.77656867 5.21075176
5.64859065 12.35581770 8.76913982
7.23156393 14.03014031 9.76109601
7.31675713 21.02409996 9.18763033
8.58596867 19.07539667 8.28931638
5.81622835 16.38225061 10.19862031
4.52276922 18.33294511 11.05526172
2.07659912 0.53071260 8.64775765
4.09420208 23.44974803 10.01790299
3.30474712 19.23970341 9.50121495
1.30783909 19.78158232 8.10396072
15.09537669 10.06487143 11.47125548
10.47977551 12.07573552 11.60332540
14.63961504 12.07756580 12.93636381
9.25202608 11.08215620 15.90622872
10.53017039 11.41582792 13.75988516
12.15411291 15.09280745 15.34207748
10.88333007 14.76349045 17.44679095
4.87720672 11.33810293 17.20944777
7.35293391 11.11704413 16.97969526
7.86623351 14.91185436 18.94345109
5.40339453 15.14083695 19.14212285
3.29569565 16.77462596 15.37322204
4.61532694 15.19812717 16.87895335
0.86499989 13.30884465 18.05581409
10.88222702 13.48505759 19.39655835
9.28232729 13.55256566 20.17186300
9.69028325 14.70018836 18.87628318
9.10639234 10.55977158 18.00163924
8.97866307 11.15866342 19.67054374
10.56340774 11.10656353 18.86094467
17.81934335 15.82905033 15.22884970
20.04943666 14.97405575 15.91469558
21.94249821 18.33527718 13.96871801
19.71277625 19.00503621 13.05394162
17.45719226 14.62808934 10.67130937
18.08831670 15.66788665 12.84607013
15.57967215 19.04000249 11.96506830
14.93308815 18.00001986 9.80225879
19.21892238 16.03309000 5.58429977
17.75161711 14.74247295 7.12580131
15.55465558 18.33321911 8.08177144
16.98417126 19.62855168 6.49060648
1.13608597 15.57854705 19.54896099
21.35671016 18.98988771 21.17683290
22.27410036 14.86111956 20.12299390
18.35558480 20.12983388 19.17479155
20.01174138 18.27911065 19.26236538
18.41732991 17.05679295 23.07282074
16.80097266 18.95183984 23.01005751
13.20912791 22.01419561 0.70268132
15.37740410 22.33190809 22.98548525
14.88140888 18.51951947 21.04736578
12.63831992 18.24958571 22.14469259
10.22548405 17.48805977 4.03443364
11.17310697 19.56449937 2.96092652
10.88027382 17.65923955 22.49815607
16.91934175 21.23632171 18.94754283
15.31655490 21.80427497 19.47031265
15.59335327 20.07214533 19.17457995
17.39297996 22.01380947 22.54848432
16.35183797 22.92769230 21.43064767
17.95092954 22.36919472 20.90099307
8.22162579 10.39075965 22.39619546
9.14092628 12.69226369 22.55036715
8.12067792 12.79390995 3.28335240
7.36901842 10.41794197 3.14812794
11.22164529 7.17062535 2.81707637
9.98101305 8.58663538 1.17273756
6.23339272 7.08943498 2.71320314
7.47247712 5.63167288 4.31434809
9.26544423 8.53483201 7.93610134
8.60470430 7.11019513 6.01585396
12.57553933 5.43011306 5.89338117
13.26063077 6.90978927 7.78461009
0.68349505 22.15612727 7.68932712
2.87384556 20.36838286 20.37048433
4.42340695 15.63186306 6.48690111
0.67573688 13.05858418 8.64403046
4.79818726 14.52578552 8.73450149
7.24585992 12.38371200 11.90782570
5.17530339 11.57423257 10.75466243
3.54069847 15.56744127 10.90500372
5.59657240 16.37832918 12.03527980
11.25918950 13.05810749 10.27823071
9.05189610 12.90125958 11.47795118
9.14488688 17.15709922 12.20117002
11.30114872 17.33102372 10.96333927
12.22153629 11.18169676 7.66285327
11.41512954 13.43708088 8.46963654
15.32405455 14.11839774 10.33767401
7.19168437 13.96403650 14.70277942
8.92431673 14.35407275 14.58152369
8.25139002 12.99650783 13.64954731
7.29993084 17.05406935 12.60826574
8.34787339 16.69723972 14.00315412
6.61045607 16.33137599 14.08690763
17.42587973 5.66452268 7.79987728
15.97696406 7.67433698 7.60342217
18.88062194 10.00466266 9.79304287
20.36479854 7.98121393 9.95071068
21.80550962 6.35431368 5.01759219
19.90786862 6.51716877 6.62147786
22.11825721 4.11359879 9.42037435
0.50092539 3.88415124 7.78553320
3.77606264 1.49683772 4.92641739
3.15522315 3.86516765 5.37644634
22.42689172 2.82759966 5.01663248
23.05016158 0.45035902 4.60813532
19.37498511 16.12141640 1.31349462
14.64220117 15.08803399 2.64606572
18.77076195 15.99084599 3.74881394
15.74455199 19.88916678 5.36073929
16.71134170 17.91140585 4.15715158
14.57912241 15.25906246 6.81656531
13.60151992 17.21755994 7.98830656
16.15767529 0.52239494 8.38745057
14.96497801 22.37567131 6.90755361
15.51460382 19.28397100 9.83301956
16.68234177 20.89837081 11.34441085
14.88929889 22.96840983 15.04779691
14.88149146 23.26300874 12.50569332
19.24417143 22.93648736 12.53194830
12.25931228 18.79562462 8.11659416
12.68105587 20.15310767 9.19526792
13.61286006 18.65288245 9.26674129
13.94111155 21.21198217 5.86638512
12.79365542 21.59601687 7.16911857
12.48281458 20.21426348 6.09987068
22.87142795 21.83467001 19.15719065
21.55047052 22.15705602 17.06709807
17.91971272 22.41920557 19.38983661
19.23656974 22.03217820 21.48947775
23.04885631 17.34623555 22.82436732
0.14869211 19.64054210 22.09276419
19.54637391 20.87708706 22.84287750
18.99991836 18.58381083 0.20505475
21.30993338 14.49172101 4.48890857
19.88438628 15.03386618 2.51153471
23.24754825 16.93662525 0.64016464
1.21015696 16.34940057 2.55508774
17.92248653 6.96207683 1.12570460
19.84412714 11.59059953 0.64903853
17.63469709 8.22648535 22.39959610
22.07149897 8.54575200 19.87227949
20.13457075 8.66749967 21.44042872
19.50501924 12.77231841 20.31974038
21.39696695 12.63086532 18.73197042
3.34452393 9.65687864 20.73651673
1.44263332 11.08393275 19.97925777
0.03520369 7.91615287 17.44923797
2.00784889 6.55185542 18.06071047
8.11618761 8.42760343 21.53097787
5.73149495 7.68090436 21.89881193
5.01608799 7.95731237 17.60028327
22.73181781 12.52463304 17.53253873
0.87937893 11.82842245 17.20879561
0.42147498 12.27207850 18.87247834
22.00751727 8.94823401 16.97683442
23.25414565 9.86956746 16.10762643
21.66379472 10.60361597 16.42669977
11.29126468 9.97377380 13.33748613
9.32404816 9.32565230 14.71447660
11.76221565 9.44022335 18.25032467
13.72296379 10.13090580 16.87514946
12.83499977 14.45859040 16.71927440
12.27191076 12.24077230 15.76296599
16.05175736 12.15179913 13.69222695
16.65355790 14.36369028 14.69985031
17.91187550 15.98844706 20.04538082
17.47047997 16.13540437 17.61296902
13.29207725 15.36024352 18.31721553
13.72702691 15.18909658 20.76654534
1.99671074 23.25529163 4.50967505
20.47411006 9.06202223 5.15303905
14.48376743 4.67496683 13.48366013
17.00053118 5.41924328 17.76524005
16.38878116 6.35283341 13.54715482
15.56933958 10.97514953 15.42707011
16.52146617 8.88856832 14.45986962
18.31398944 7.95824628 18.25575522
17.39702619 10.05886824 19.22167648
17.90607852 12.14354012 22.19572087
17.99306587 12.09759660 19.71130513
13.68472191 11.85621236 19.58920675
13.61378411 11.77362687 22.09212938
11.37278606 13.69928205 0.51289916
13.60722072 13.38562635 22.82957548
14.82532165 10.71856542 2.60038284
14.50989619 12.24565156 16.35384584
14.10895850 13.17356506 17.81319847
13.84718616 11.41368798 17.77235380
17.81322075 13.00555249 17.86034637
16.41019652 14.10086792 17.86608213
16.81571672 13.18464058 16.39675726
6.88098522 11.77688206 6.66826661
8.32554969 12.37242535 4.70828183
11.55698707 10.07914607 6.42667803
10.15401280 9.55684708 8.38578732
8.44447476 7.01261364 12.11740783
8.06776588 9.36495735 11.39755115
7.79532574 8.05013119 7.27666737
8.12746159 5.68663055 8.01446418
10.61807523 3.72739060 14.53706092
10.34851024 3.76800725 12.05950228
6.58487648 5.69454214 12.42301470
6.80680913 5.68933234 14.90417267
10.80498248 1.80874806 18.36216039
7.50561219 5.45446034 19.40756842
11.54676358 3.79722394 19.73339447
14.38742833 4.26646357 20.94890269
11.89762497 3.99200900 21.10990310
11.40190047 8.22360786 20.48626658
13.86710999 8.51994392 20.41789474
16.27562258 3.41201136 0.37759963
14.92909071 4.79041385 22.28741341
18.51502494 6.71157402 20.87945361
19.87825899 5.33312063 22.44123791
22.90996988 1.10013346 1.53131770
20.83492351 2.28843216 2.23018504
20.10654249 3.48064547 21.56251420
15.62261453 8.67162378 19.86355176
17.23386965 8.23196751 20.47698404
15.86949033 8.40983854 21.60551007
15.98333579 5.10052487 18.90461100
17.30527640 6.29709689 18.90392271
15.69357016 6.74542600 18.29015075
4.41614565 22.52988757 20.02775973
2.60341259 23.30369061 21.53978606
0.78091654 2.00881400 18.29075740
2.62685529 1.28999797 16.83282147
8.96639113 21.26748082 17.71007148
6.71917196 21.46857356 16.66047787
5.63521802 1.00558054 19.58829325
7.88355737 0.76661188 20.65832514
13.68305866 1.89939949 19.87243902
12.10000351 0.32638978 20.99370633
10.04195961 23.20296747 17.25227615
11.59406186 1.33318925 16.12973336
9.79680525 7.92466713 13.08675037
12.51503521 3.98879369 14.50760447
11.12609724 6.64309052 11.36818385
17.33825100 3.95084082 11.41456769
15.02710643 3.02749294 11.54749035
13.51427991 6.96881100 12.42740179
15.82028037 7.88396086 12.31679369
21.34742082 4.79078098 14.47079665
19.56215909 4.56190396 12.74464134
18.50231619 8.68571567 13.28489594
20.29034751 8.92363009 15.00474567
2.88538369 9.13457261 16.08849528
1.31668741 7.20783222 16.40529333
21.66714492 9.43106468 14.26620638
17.38190561 7.97882673 10.07889435
18.92809592 8.43653408 10.83065121
17.41810491 8.62142690 11.73905118
18.92212183 4.68783369 10.96484300
19.79064528 6.10635971 10.34107018
18.21981139 5.63741942 9.63636035
4.45332366 16.01228904 13.69747874
3.56994683 13.90443814 14.67455646
23.34498875 14.39714674 12.48304729
0.80138533 16.50149050 11.44444710
4.46150550 21.87067530 13.03856932
4.93268426 19.74603448 11.80683067
1.30428222 18.04514558 13.29872345
0.84602897 20.12299062 14.59363141
6.76459726 22.85886583 15.90264627
4.88940453 21.58649763 14.81390057
2.30344529 1.52488615 15.42122034
4.13032936 2.73628269 16.58202307
8.84514948 4.73161802 15.96488519
9.76364391 6.52123376 18.09004540
15.56808029 6.20815633 3.05929858
9.82796998 1.23006015 11.68211449
2.00254361 16.65405054 18.99240394
10.85704319 21.02481875 6.54766914
14.59100070 18.63809945 18.04494946
1.59213430 4.52514493 17.66403178
19.20737862 18.74989905 5.12175303
4.43440881 12.46036303 6.29812722
11.74211400 8.80216322 9.06963143
22.45771489 16.18216027 15.55620458
2.08837677 19.64440301 20.37944079
9.28030957 14.30781254 1.29685812
0.50119353 15.04319165 4.82067775
16.26003798 10.12018381 8.81670647
16.15373228 15.55395157 22.05357315
18.85525747 22.52727399 16.78828667
20.10451680 9.11132439 4.15441061
9.21984604 9.00748823 17.44601563
13.62560024 2.76550924 17.26122721
10.96437476 11.58499772 4.26255270
6.65781088 1.89190548 17.10610472
0.47371797 1.39448934 20.93929900
10.09111350 6.38343114 17.08406300
1.30785763 12.54488717 14.05130513
15.82284445 8.62956463 1.90831513
16.00534303 4.16891187 4.75678731
19.46596450 7.64848503 7.78386127
3.71436422 1.79203180 10.37737716
10.25700654 22.92722758 9.68225155
8.55471245 3.08965538 13.16962651
14.72052155 1.21244634 14.85349394
19.61495290 2.96866826 12.26786688
4.24547117 18.10464377 18.65580921
22.89925704 15.84953389 18.63019443
22.14809745 20.52519300 15.32047023
12.25472649 18.49077102 12.03830931
11.31720179 0.08207290 7.35995710
10.54628047 18.35896268 6.64526588
9.48986918 22.12809737 1.06309996
11.51577315 3.87664901 22.98648438
14.67293426 17.07140399 20.22122944
13.61271391 19.93660534 15.89894630
8.46178548 17.84683955 17.21452386
3.89138087 2.05960205 12.42996752
22.69028367 3.25860468 17.42872462
4.09309411 5.32052144 17.08454767
0.63280341 7.75599090 22.44531276
4.13797234 12.45936672 22.52164193
21.13244849 16.94161946 4.56090085
17.83336041 21.03241833 5.05393084
22.19772732 23.27371384 1.95697169
0.51091029 9.41370469 2.50015141
4.54119237 10.47081483 8.09528718
3.76090453 13.81817497 4.09717787
8.05722616 16.41433189 8.65382441
5.05134658 20.99327351 10.70776578
14.31311430 8.07349225 9.29508858
9.40328532 10.05231329 9.61783211
12.26596036 13.51798411 13.15267730
3.52460739 13.25544161 18.57823741
0.57926125 18.02535617 14.46812559
21.65318627 14.10962732 17.02910509
17.29074300 18.05461978 13.79581304
15.83138005 15.70616348 8.75838827
3.48185033 17.42850997 19.83226574
23.45654648 21.21766772 20.95459693
20.27725943 16.40296806 21.18808859
11.33099435 20.12035124 0.25580645
9.08239484 14.68877550 3.94546047
9.88406965 14.78251673 22.17378237
7.25942844 8.84516825 0.92678840
10.16647804 5.40326832 4.61360059
2.76123428 16.24213140 4.01549861
22.26053278 13.58940422 6.33065962
2.95424911 13.03068683 10.16879767
12.82285052 15.30506392 9.91938900
14.28577715 8.94580716 7.45006920
17.61353462 12.03238025 10.18392435
19.78186430 5.41012003 9.10485155
0.65205255 4.95911353 5.32041728
18.77772367 15.95920175 21.87123198
13.71624299 15.14671275 23.16968649
16.35654223 15.23887026 4.81449979
17.14905016 0.10067481 10.86207236
16.34705466 22.68512055 17.75282033
20.86888739 22.48927820 15.00371675
21.91690783 21.74012765 21.74577402
20.63521111 16.40486543 0.26189761
18.88913479 6.73836480 3.99356199
20.99035261 11.54011175 3.45436023
18.47205534 10.79417510 21.84455427
3.87374642 7.08469248 19.96548914
10.45475683 9.11987829 19.78966445
7.22939560 8.70854539 15.63243546
13.77613248 10.68070639 14.20426422
15.10189739 15.89660086 16.34409177
12.63090144 2.58445176 14.81835616
15.12508016 3.57761562 19.33463073
17.95996318 6.99428948 15.73558685
15.77439128 11.92559340 0.34466842
9.49909729 13.38444706 2.91300845
13.05527480 10.03626796 4.91956990
7.59913431 10.28927667 8.86147468
8.38563976 4.77665367 10.58659450
8.67156865 0.15410694 16.85100134
5.32013108 4.11811302 17.79016935
9.96586996 5.90485925 20.65875233
18.94433315 3.46352735 0.75697792
1.40545108 0.15322511 23.07469630
22.33196533 2.89778160 19.36089392
4.68729319 23.09270821 17.37420234
9.92203800 22.57150874 19.89922933
8.83913503 8.42477403 15.88917394
11.64409617 4.21364630 17.38339949
12.72331442 4.45079219 11.84179368
22.11595423 7.05177770 15.77434460
3.61829467 11.86708613 15.21010023
22.21700533 12.33687118 13.17749822
3.35828717 17.51342236 11.70165289
2.24420046 22.43866562 14.55843640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 234345
maximum and minimum number of plane-waves per node : 234345 234345
maximum number of plane-waves: 234345
maximum index in each direction:
IXMAX= 38 IYMAX= 38 IZMAX= 38
IXMIN= -38 IYMIN= -38 IZMIN= -38
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
NGX is ok and might be reduce to 160
NGY is ok and might be reduce to 160
NGZ is ok and might be reduce to 160
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 3682179. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 400014. kBytes
fftplans : 292805. kBytes
grid : 756940. kBytes
one-center: 3379. kBytes
wavefun : 2199041. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 77 NGY = 77 NGZ = 77
(NGX =320 NGY =320 NGZ =320)
gives a total of 456533 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 3440.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 6335
Maximum index for augmentation-charges 1024 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.076
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1915646E+05 (-0.1402080E+06)
number of electron 3440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -190221.17339355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11834.15861736
PAW double counting = 102834.63736655 -103374.18407557
entropy T*S EENTRO = -0.05596680
eigenvalues EBANDS = -11604.44986220
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 19156.45855062 eV
energy without entropy = 19156.51451743 energy(sigma->0) = 19156.47720623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5896
total energy-change (2. order) :-0.2428275E+05 (-0.2335466E+05)
number of electron 3440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -190221.17339355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11834.15861736
PAW double counting = 102834.63736655 -103374.18407557
entropy T*S EENTRO = 0.11074514
eigenvalues EBANDS = -35887.37068517
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -5126.29556041 eV
energy without entropy = -5126.40630555 energy(sigma->0) = -5126.33247546
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) :-0.2501408E+04 (-0.2465893E+04)
number of electron 3440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -190221.17339355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11834.15861736
PAW double counting = 102834.63736655 -103374.18407557
entropy T*S EENTRO = 0.07998281
eigenvalues EBANDS = -38388.74745853
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7627.70309610 eV
energy without entropy = -7627.78307891 energy(sigma->0) = -7627.72975704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5656
total energy-change (2. order) :-0.7971089E+02 (-0.7923147E+02)
number of electron 3440.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -190221.17339355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11834.15861736
PAW double counting = 102834.63736655 -103374.18407557
entropy T*S EENTRO = 0.05528133
eigenvalues EBANDS = -38468.43364463
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7707.41398368 eV
energy without entropy = -7707.46926501 energy(sigma->0) = -7707.43241079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5920
total energy-change (2. order) :-0.2740578E+01 (-0.2735635E+01)
number of electron 3439.9999974 magnetization
Broyden mixing:
rms(total) = 0.13807E+02 rms(broyden)= 0.13795E+02
rms(prec ) = 0.14645E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -190221.17339355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 11834.15861736
PAW double counting = 102834.63736655 -103374.18407557
entropy T*S EENTRO = 0.05445912
eigenvalues EBANDS = -38471.17340080
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7710.15456206 eV
energy without entropy = -7710.20902118 energy(sigma->0) = -7710.17271510
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.4524201E+03 (-0.8356929E+02)
number of electron 3439.9999986 magnetization
Broyden mixing:
rms(total) = 0.80183E+01 rms(broyden)= 0.80132E+01
rms(prec ) = 0.84889E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -194400.45393437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12080.39532502
PAW double counting = 162799.75655315 -163396.23592982
entropy T*S EENTRO = -0.17960727
eigenvalues EBANDS = -34028.54269196
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7257.73442042 eV
energy without entropy = -7257.55481315 energy(sigma->0) = -7257.67455133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) : 0.5123945E+02 (-0.3720371E+02)
number of electron 3439.9999976 magnetization
Broyden mixing:
rms(total) = 0.55195E+01 rms(broyden)= 0.55121E+01
rms(prec ) = 0.64426E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -196670.42109963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12202.72508551
PAW double counting = 216043.35605384 -216651.28358849
entropy T*S EENTRO = -0.00869630
eigenvalues EBANDS = -31818.38858872
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7206.49496897 eV
energy without entropy = -7206.48627267 energy(sigma->0) = -7206.49207021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6064
total energy-change (2. order) : 0.4141917E+02 (-0.1451809E+02)
number of electron 3439.9999982 magnetization
Broyden mixing:
rms(total) = 0.32445E+01 rms(broyden)= 0.32380E+01
rms(prec ) = 0.38085E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -197909.25263058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12289.30554951
PAW double counting = 253008.92144531 -253627.42594168
entropy T*S EENTRO = -0.06153653
eigenvalues EBANDS = -30614.08855029
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7165.07579944 eV
energy without entropy = -7165.01426291 energy(sigma->0) = -7165.05528726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6088
total energy-change (2. order) : 0.1436831E+02 (-0.1140554E+02)
number of electron 3439.9999979 magnetization
Broyden mixing:
rms(total) = 0.20562E+01 rms(broyden)= 0.20508E+01
rms(prec ) = 0.23393E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -198691.74303154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12332.08890743
PAW double counting = 273398.34262263 -274020.62773126
entropy T*S EENTRO = -0.21093992
eigenvalues EBANDS = -29856.08318569
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7150.70749351 eV
energy without entropy = -7150.49655360 energy(sigma->0) = -7150.63718021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.2287459E+01 (-0.5047823E+01)
number of electron 3439.9999974 magnetization
Broyden mixing:
rms(total) = 0.14914E+01 rms(broyden)= 0.14877E+01
rms(prec ) = 0.17203E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -198846.84527877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12340.81809942
PAW double counting = 282820.36603427 -283439.99678078
entropy T*S EENTRO = 0.12997623
eigenvalues EBANDS = -29710.41794981
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7148.42003461 eV
energy without entropy = -7148.55001084 energy(sigma->0) = -7148.46336002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 5664
total energy-change (2. order) : 0.6800098E+00 (-0.1030467E+01)
number of electron 3439.9999982 magnetization
Broyden mixing:
rms(total) = 0.12456E+01 rms(broyden)= 0.12409E+01
rms(prec ) = 0.15117E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -198917.90895908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12341.63536243
PAW double counting = 288401.19733486 -289017.71084857
entropy T*S EENTRO = 0.14702166
eigenvalues EBANDS = -29642.62580095
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7147.74002481 eV
energy without entropy = -7147.88704648 energy(sigma->0) = -7147.78903204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5776
total energy-change (2. order) : 0.1230079E+01 (-0.1479610E+01)
number of electron 3439.9999979 magnetization
Broyden mixing:
rms(total) = 0.84954E+00 rms(broyden)= 0.84413E+00
rms(prec ) = 0.10440E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -198934.73719584
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12340.94228530
PAW double counting = 291344.71847852 -291959.00050108
entropy T*S EENTRO = 0.01687962
eigenvalues EBANDS = -29625.97575667
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7146.50994533 eV
energy without entropy = -7146.52682495 energy(sigma->0) = -7146.51557187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.2049072E+00 (-0.6812958E+00)
number of electron 3439.9999976 magnetization
Broyden mixing:
rms(total) = 0.59516E+00 rms(broyden)= 0.59150E+00
rms(prec ) = 0.76088E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -198976.17066990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12341.11322077
PAW double counting = 293079.03019744 -293692.10237981
entropy T*S EENTRO = 0.04674583
eigenvalues EBANDS = -29585.74801727
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7146.30503812 eV
energy without entropy = -7146.35178395 energy(sigma->0) = -7146.32062006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 5568
total energy-change (2. order) : 0.4217342E+00 (-0.3745080E+00)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.46509E+00 rms(broyden)= 0.46311E+00
rms(prec ) = 0.58640E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199009.37763752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12341.04987236
PAW double counting = 294083.10358992 -294695.22225080
entropy T*S EENTRO = 0.05731912
eigenvalues EBANDS = -29553.02006188
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.88330396 eV
energy without entropy = -7145.94062309 energy(sigma->0) = -7145.90241034
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.2075354E+00 (-0.2474908E+00)
number of electron 3439.9999979 magnetization
Broyden mixing:
rms(total) = 0.40358E+00 rms(broyden)= 0.40170E+00
rms(prec ) = 0.49353E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199029.87448542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12341.55039323
PAW double counting = 294375.41801698 -294987.33838644
entropy T*S EENTRO = 0.09429015
eigenvalues EBANDS = -29533.05146185
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.67576853 eV
energy without entropy = -7145.77005868 energy(sigma->0) = -7145.70719858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 6056
total energy-change (2. order) : 0.6027883E-01 (-0.2388453E+00)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.22725E+00 rms(broyden)= 0.22563E+00
rms(prec ) = 0.26675E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199059.88122454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12342.20212945
PAW double counting = 294418.39061497 -295030.31899979
entropy T*S EENTRO = 0.08337205
eigenvalues EBANDS = -29503.61724667
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61548970 eV
energy without entropy = -7145.69886175 energy(sigma->0) = -7145.64328038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 5640
total energy-change (2. order) : 0.5078403E-01 (-0.2822664E-01)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.16356E+00 rms(broyden)= 0.16285E+00
rms(prec ) = 0.19211E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199099.95294345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12342.80970131
PAW double counting = 294506.07661236 -295117.77018891
entropy T*S EENTRO = -0.00635014
eigenvalues EBANDS = -29464.24740166
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.56470567 eV
energy without entropy = -7145.55835553 energy(sigma->0) = -7145.56258896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 5576
total energy-change (2. order) :-0.1147090E-01 (-0.2241751E-01)
number of electron 3439.9999979 magnetization
Broyden mixing:
rms(total) = 0.13702E+00 rms(broyden)= 0.13623E+00
rms(prec ) = 0.17117E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199130.56256814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12343.47116492
PAW double counting = 294482.20194814 -295093.82531661
entropy T*S EENTRO = 0.00807409
eigenvalues EBANDS = -29434.39534380
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.57617657 eV
energy without entropy = -7145.58425066 energy(sigma->0) = -7145.57886793
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.2185590E-02 (-0.1571583E-01)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.81265E-01 rms(broyden)= 0.80597E-01
rms(prec ) = 0.10310E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199159.55361195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12344.07959118
PAW double counting = 294439.71771272 -295051.29146853
entropy T*S EENTRO = 0.02868460
eigenvalues EBANDS = -29406.08076383
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.57399098 eV
energy without entropy = -7145.60267558 energy(sigma->0) = -7145.58355251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) :-0.1220956E-01 (-0.5597149E-02)
number of electron 3439.9999979 magnetization
Broyden mixing:
rms(total) = 0.12195E+00 rms(broyden)= 0.12136E+00
rms(prec ) = 0.14380E+00
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199190.43538955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12344.60256204
PAW double counting = 294411.87583121 -295023.35685568
entropy T*S EENTRO = -0.04662190
eigenvalues EBANDS = -29375.75159149
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.58620054 eV
energy without entropy = -7145.53957865 energy(sigma->0) = -7145.57065991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) :-0.1364109E-02 (-0.1004980E-01)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.68884E-01 rms(broyden)= 0.67843E-01
rms(prec ) = 0.85031E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199207.22635224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12344.96664207
PAW double counting = 294374.68747306 -294986.16870413
entropy T*S EENTRO = 0.01548379
eigenvalues EBANDS = -29359.38797201
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.58756465 eV
energy without entropy = -7145.60304844 energy(sigma->0) = -7145.59272591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) :-0.4943708E-02 (-0.1504472E-02)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.38930E-01 rms(broyden)= 0.38728E-01
rms(prec ) = 0.51259E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199226.00434892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12345.27762704
PAW double counting = 294347.97113999 -294959.40837709
entropy T*S EENTRO = -0.01053282
eigenvalues EBANDS = -29340.94388138
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.59250836 eV
energy without entropy = -7145.58197554 energy(sigma->0) = -7145.58899742
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.4949861E-02 (-0.1015072E-02)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.33418E-01 rms(broyden)= 0.33288E-01
rms(prec ) = 0.44151E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199239.15644632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12345.50025441
PAW double counting = 294314.39864753 -294925.82624136
entropy T*S EENTRO = -0.00095516
eigenvalues EBANDS = -29328.03858215
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.59745822 eV
energy without entropy = -7145.59650306 energy(sigma->0) = -7145.59713983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) :-0.3235969E-02 (-0.1053455E-02)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.23567E-01 rms(broyden)= 0.23383E-01
rms(prec ) = 0.31421E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199250.23740897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12345.66771065
PAW double counting = 294286.29165296 -294897.71032710
entropy T*S EENTRO = -0.01320442
eigenvalues EBANDS = -29317.12498212
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.60069419 eV
energy without entropy = -7145.58748977 energy(sigma->0) = -7145.59629271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 5160
total energy-change (2. order) :-0.4730876E-02 (-0.6005911E-03)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.19248E-01 rms(broyden)= 0.19174E-01
rms(prec ) = 0.24706E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199263.52218172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12345.84189092
PAW double counting = 294241.24739258 -294852.65905810
entropy T*S EENTRO = -0.01526925
eigenvalues EBANDS = -29304.02406432
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.60542507 eV
energy without entropy = -7145.59015581 energy(sigma->0) = -7145.60033531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) :-0.3697698E-02 (-0.3000224E-03)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.10965E-01 rms(broyden)= 0.10888E-01
rms(prec ) = 0.14422E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199275.46465022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12345.99033578
PAW double counting = 294208.44567740 -294819.85449302
entropy T*S EENTRO = -0.00960748
eigenvalues EBANDS = -29292.24225005
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.60912276 eV
energy without entropy = -7145.59951529 energy(sigma->0) = -7145.60592027
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 5384
total energy-change (2. order) :-0.2150174E-02 (-0.1270224E-03)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.10060E-01 rms(broyden)= 0.10014E-01
rms(prec ) = 0.12681E-01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199281.50069417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04588120
PAW double counting = 294198.78378355 -294810.18716553
entropy T*S EENTRO = -0.00776468
eigenvalues EBANDS = -29286.27117813
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61127294 eV
energy without entropy = -7145.60350825 energy(sigma->0) = -7145.60868471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) :-0.1474826E-02 (-0.5857186E-04)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.53752E-02 rms(broyden)= 0.53280E-02
rms(prec ) = 0.71598E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199286.10470456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.07514754
PAW double counting = 294193.29787740 -294804.69958207
entropy T*S EENTRO = -0.00826026
eigenvalues EBANDS = -29281.69909064
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61274776 eV
energy without entropy = -7145.60448750 energy(sigma->0) = -7145.60999434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 5392
total energy-change (2. order) :-0.9209872E-03 (-0.3012439E-04)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.49298E-02 rms(broyden)= 0.49046E-02
rms(prec ) = 0.64167E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199288.40030364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.07322618
PAW double counting = 294193.13370413 -294804.53623014
entropy T*S EENTRO = -0.00852531
eigenvalues EBANDS = -29279.40140479
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61366875 eV
energy without entropy = -7145.60514344 energy(sigma->0) = -7145.61082698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) :-0.6421705E-03 (-0.2247286E-04)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.44471E-02 rms(broyden)= 0.44275E-02
rms(prec ) = 0.57068E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199289.84841103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.06029083
PAW double counting = 294194.32267334 -294805.72587567
entropy T*S EENTRO = -0.00711776
eigenvalues EBANDS = -29277.94173546
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61431092 eV
energy without entropy = -7145.60719316 energy(sigma->0) = -7145.61193833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.3460141E-03 (-0.1692943E-04)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.26608E-02 rms(broyden)= 0.26305E-02
rms(prec ) = 0.34720E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199290.61655828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.05545850
PAW double counting = 294195.59242570 -294806.99678199
entropy T*S EENTRO = -0.00906295
eigenvalues EBANDS = -29277.16600275
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61465694 eV
energy without entropy = -7145.60559399 energy(sigma->0) = -7145.61163595
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.2483152E-03 (-0.5965591E-05)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.18138E-02 rms(broyden)= 0.18059E-02
rms(prec ) = 0.23343E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.10158992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04856904
PAW double counting = 294197.75817716 -294809.16320799
entropy T*S EENTRO = -0.00838773
eigenvalues EBANDS = -29276.67433064
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61490525 eV
energy without entropy = -7145.60651752 energy(sigma->0) = -7145.61210934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) :-0.1366934E-03 (-0.2775671E-05)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.11531E-02 rms(broyden)= 0.11431E-02
rms(prec ) = 0.15766E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.31256224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04521784
PAW double counting = 294198.99049870 -294810.39596544
entropy T*S EENTRO = -0.00802811
eigenvalues EBANDS = -29276.46006751
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61504194 eV
energy without entropy = -7145.60701383 energy(sigma->0) = -7145.61236591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.9699436E-04 (-0.1411198E-05)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.75361E-03 rms(broyden)= 0.74968E-03
rms(prec ) = 0.10343E-02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.45743696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04199227
PAW double counting = 294199.76219804 -294811.16766488
entropy T*S EENTRO = -0.00816138
eigenvalues EBANDS = -29276.31193086
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61513894 eV
energy without entropy = -7145.60697756 energy(sigma->0) = -7145.61241848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3584
total energy-change (2. order) :-0.5566110E-04 (-0.7042526E-06)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.63732E-03 rms(broyden)= 0.63451E-03
rms(prec ) = 0.84552E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.51812426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04077497
PAW double counting = 294199.87639922 -294811.28176843
entropy T*S EENTRO = -0.00807810
eigenvalues EBANDS = -29276.25026282
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61519460 eV
energy without entropy = -7145.60711650 energy(sigma->0) = -7145.61250190
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) :-0.4002458E-04 (-0.4333874E-06)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.44558E-03 rms(broyden)= 0.44353E-03
rms(prec ) = 0.59598E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.57185589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04055219
PAW double counting = 294199.85400712 -294811.25927952
entropy T*S EENTRO = -0.00823317
eigenvalues EBANDS = -29276.19629017
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61523462 eV
energy without entropy = -7145.60700145 energy(sigma->0) = -7145.61249023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.2715286E-04 (-0.3401018E-06)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.46469E-03 rms(broyden)= 0.46160E-03
rms(prec ) = 0.57275E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.60469987
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04096291
PAW double counting = 294199.67747219 -294811.08254784
entropy T*S EENTRO = -0.00829887
eigenvalues EBANDS = -29276.16401512
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61526178 eV
energy without entropy = -7145.60696291 energy(sigma->0) = -7145.61249549
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1480078E-04 (-0.1946337E-06)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.22576E-03 rms(broyden)= 0.22404E-03
rms(prec ) = 0.31070E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.63379140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04153859
PAW double counting = 294199.53633498 -294810.94138644
entropy T*S EENTRO = -0.00827661
eigenvalues EBANDS = -29276.13556053
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61527658 eV
energy without entropy = -7145.60699997 energy(sigma->0) = -7145.61251771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1098588E-04 (-0.1278809E-06)
number of electron 3439.9999978 magnetization
Broyden mixing:
rms(total) = 0.17878E-03 rms(broyden)= 0.17822E-03
rms(prec ) = 0.23157E-03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.65650549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04215719
PAW double counting = 294199.44587591 -294810.85089656
entropy T*S EENTRO = -0.00829139
eigenvalues EBANDS = -29276.11349205
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61528756 eV
energy without entropy = -7145.60699617 energy(sigma->0) = -7145.61252377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.4526170E-05 (-0.7326900E-07)
number of electron 3439.9999978 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 4202.25575933
Ewald energy TEWEN = 66238.17158699
-Hartree energ DENC = -199291.66665279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 12346.04238552
PAW double counting = 294199.38656981 -294810.79158927
entropy T*S EENTRO = -0.00824034
eigenvalues EBANDS = -29276.10362985
atomic energy EATOM = 139247.09851851
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -7145.61529209 eV
energy without entropy = -7145.60705175 energy(sigma->0) = -7145.61254531
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.5201 0.7089 0.7215
(the norm of the test charge is 1.0000)
1 -55.7909 2 -55.6257 3 -55.5936 4 -56.0579 5 -56.9568
6 -55.9855 7 -57.1461 8 -57.3490 9 -57.6956 10 -56.3922
11 -56.0938 12 -56.0427 13 -55.4921 14 -55.5270 15 -55.0449
16 -54.8010 17 -54.7033 18 -54.7414 19 -54.5215 20 -54.7604
21 -55.9892 22 -56.2710 23 -54.9998 24 -54.9868 25 -55.3208
26 -55.4286 27 -55.2817 28 -53.9587 29 -53.3172 30 -57.3352
31 -57.1778 32 -56.3190 33 -54.8765 34 -55.1114 35 -54.7647
36 -56.4666 37 -56.7666 38 -56.5929 39 -55.0096 40 -54.8721
41 -55.5239 42 -54.9807 43 -56.1596 44 -55.9632 45 -54.7203
46 -54.5443 47 -54.3620 48 -54.3794 49 -54.3596 50 -55.5728
51 -55.3681 52 -54.8330 53 -55.0697 54 -56.2556 55 -54.8796
56 -58.1545 57 -57.8605 58 -56.1889 59 -54.9227 60 -54.8205
61 -55.5460 62 -55.0801 63 -54.8465 64 -54.5892 65 -54.3743
66 -54.3618 67 -54.2395 68 -54.1853 69 -54.1725 70 -55.5163
71 -55.9507 72 -54.6709 73 -54.9051 74 -55.2306 75 -56.0736
76 -55.0634 77 -53.0501 78 -53.6729 79 -57.3578 80 -57.2961
81 -55.6917 82 -54.5577 83 -54.6883 84 -54.3557 85 -54.2689
86 -55.7766 87 -55.8266 88 -54.7374 89 -54.6277 90 -54.5686
91 -54.5020 92 -55.7857 93 -55.7506 94 -54.4521 95 -54.4323
96 -54.2969 97 -54.3411 98 -55.6541 99 -55.4365 100 -55.3644
101 -55.1322 102 -55.1764 103 -56.4769 104 -55.1535 105 -57.1646
106 -57.1398 107 -56.1175 108 -54.8280 109 -54.6621 110 -55.0203
111 -54.6394 112 -54.7690 113 -54.6912 114 -54.7305 115 -54.4767
116 -54.7479 117 -54.7386 118 -54.7154 119 -56.1990 120 -56.4389
121 -55.1308 122 -55.1664 123 -55.4224 124 -55.6435 125 -55.5934
126 -53.7246 127 -53.4354 128 -57.3535 129 -57.3328 130 -56.0518
131 -55.7665 132 -55.1980 133 -54.6475 134 -54.8298 135 -55.9796
136 -56.0461 137 -55.3378 138 -54.8739 139 -55.0276 140 -54.8632
141 -56.2541 142 -56.1415 143 -54.9733 144 -55.0365 145 -55.0010
146 -55.1859 147 -56.5528 148 -55.6089 149 -55.4616 150 -55.1504
151 -55.2810 152 -56.6172 153 -55.1973 154 -57.3352 155 -57.4568
156 -57.0543 157 -55.0100 158 -54.8110 159 -55.5351 160 -54.6852
161 -55.0563 162 -54.9882 163 -55.2156 164 -55.5530 165 -55.1741
166 -54.8091 167 -54.8797 168 -56.1659 169 -56.6028 170 -55.3644
171 -55.1643 172 -55.2536 173 -55.6057 174 -55.4542 175 -54.0321
176 -53.1779 177 -57.4669 178 -57.4974 179 -56.0594 180 -54.8857
181 -54.5892 182 -54.7210 183 -54.4110 184 -55.8342 185 -55.6679
186 -54.4233 187 -54.5527 188 -54.2914 189 -54.2316 190 -55.7073
191 -55.6879 192 -54.2171 193 -54.3164 194 -54.3086 195 -54.3116
196 -54.2299 197 -55.1278 198 -55.1434 199 -54.7301 200 -54.8688
201 -55.8814 202 -54.8120 203 -57.0058 204 -56.9955 205 -55.8924
206 -54.4336 207 -54.3691 208 -54.7738 209 -54.3321 210 -54.5384
211 -54.2854 212 -54.3964 213 -54.2974 214 -54.3208 215 -54.2606
216 -54.3018 217 -55.6328 218 -56.2872 219 -54.9346 220 -55.1711
221 -54.6422 222 -55.3961 223 -55.3496 224 -53.4489 225 -53.1339
226 -57.3052 227 -57.4233 228 -55.8118 229 -54.3044 230 -54.6811
231 -54.6831 232 -55.5497 233 -56.0625 234 -55.9894 235 -54.5481
236 -54.4157 237 -54.7563 238 -54.6068 239 -55.7269 240 -55.6669
241 -54.0043 242 -54.0800 243 -54.6599 244 -55.0087 245 -55.4980
246 -55.0971 247 -55.8394 248 -56.1582 249 -55.8870 250 -55.8509
251 -56.0753 252 -57.4653 253 -56.8737 254 -56.1798 255 -54.5860
256 -54.3445 257 -55.0428 258 -54.2184 259 -54.5372 260 -54.4113
261 -54.1405 262 -54.0998 263 -54.2075 264 -53.8370 265 -54.1824
266 -55.5339 267 -56.2141 268 -54.9494 269 -54.9652 270 -55.0667
271 -55.4071 272 -55.4360 273 -53.4374 274 -53.5769 275 -57.1169
276 -58.0323 277 -55.7807 278 -54.3830 279 -54.3281 280 -54.7382
281 -54.2928 282 -55.6899 283 -55.7872 284 -54.5336 285 -54.4940
286 -54.6269 287 -54.6241 288 -55.6689 289 -55.5479 290 -54.2718
291 -54.4236 292 -54.1411 293 -54.2451 294 -55.4946 295 -55.0421
296 -54.9325 297 -54.7491 298 -54.7842 299 -55.9799 300 -54.7177
301 -57.0827 302 -57.0638 303 -55.5911 304 -54.3835 305 -54.3534
306 -54.4286 307 -54.3554 308 -54.4548 309 -54.4446 310 -54.2159
311 -54.2310 312 -54.1698 313 -53.9866 314 -53.9643 315 -55.5005
316 -56.0823 317 -54.7614 318 -54.6588 319 -54.8432 320 -55.1941
321 -55.0633 322 -53.4677 323 -53.8132 324 -57.2903 325 -57.0746
326 -56.2272 327 -55.3172 328 -55.7233 329 -56.1325 330 -56.9563
331 -59.2825 332 -57.0860 333 -56.5871 334 -56.2797 335 -54.9226
336 -54.6801 337 -56.2278 338 -56.2164 339 -55.0293 340 -54.7814
341 -54.8801 342 -54.7503 343 -54.6497 344 -55.3857 345 -55.2653
346 -54.6445 347 -55.0250 348 -56.1684 349 -54.8379 350 -57.0635
351 -57.3237 352 -55.9137 353 -54.8793 354 -54.9475 355 -54.6448
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total -182.7054090 -57.4232069 34.9787034 -56.3716763 38.1313940 -108.5711566
in kB -22.6739341 -7.1262806 4.3408940 -6.9957845 4.7321462 -13.4737951
external PRESSURE = -8.4864402 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 6.73 kB
total pressure = -1.75 kB
Total+kin. -16.136 -0.202 11.082 -6.923 4.853 -13.306
energy-cutoff : 400.00
volume of cell : 12910.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.18726 6.62135 4.87608 -3.911462 -2.564960 0.691484
17.14853 7.77349 4.12726 -6.349014 1.667646 -1.963820
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18.71554 7.65704 6.44265 -0.035423 2.260440 -3.540374
18.72141 8.83321 5.61419 -2.378975 -1.074695 4.753010
16.15226 7.60085 2.94963 -1.302234 3.130669 -2.600480
16.23789 5.56212 4.25220 -1.348685 -4.156891 1.320167
20.97030 7.35210 7.70150 -0.591856 2.245835 -1.331344
21.69910 7.56455 6.53133 2.475460 5.488733 1.171203
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19.88439 15.03387 2.51153 0.928549 -0.427408 0.302709
23.24755 16.93663 0.64016 0.445619 -0.354397 0.844535
1.21016 16.34940 2.55509 0.174207 -0.023633 0.116351
17.92249 6.96208 1.12570 0.074150 0.284765 -0.301890
19.84413 11.59060 0.64904 0.054720 0.030443 0.025919
17.63470 8.22649 22.39960 0.133726 0.178586 0.346764
22.07150 8.54575 19.87228 -0.005719 -0.189279 0.003351
20.13457 8.66750 21.44043 0.022901 -0.076636 0.102973
19.50502 12.77232 20.31974 0.178787 0.176505 0.108658
21.39697 12.63087 18.73197 -0.227738 0.168897 0.008085
3.34452 9.65688 20.73652 0.156405 -0.434947 -0.360407
1.44263 11.08393 19.97926 0.185713 -0.230899 -2.225520
0.03520 7.91615 17.44924 -0.170413 -0.130971 1.358784
2.00785 6.55186 18.06071 0.524206 2.496945 -2.329793
8.11619 8.42760 21.53098 -0.070864 -0.138257 -0.037045
5.73149 7.68090 21.89881 -0.004507 -0.049646 0.042078
5.01609 7.95731 17.60028 0.074893 -0.218429 -0.009938
22.73182 12.52463 17.53254 0.030994 0.353149 -0.185831
0.87938 11.82842 17.20880 0.122928 -0.215586 -0.026150
0.42147 12.27208 18.87248 -0.138293 -0.273039 0.382879
22.00752 8.94823 16.97683 -0.477136 0.034965 0.320893
23.25415 9.86957 16.10763 -0.696496 1.404010 3.642004
21.66379 10.60362 16.42670 -0.255609 0.170205 -0.135493
11.29126 9.97377 13.33749 0.089915 -0.349885 -0.197975
9.32405 9.32565 14.71448 0.761955 1.181613 -1.267625
11.76222 9.44022 18.25032 -0.026033 -0.051266 -0.136418
13.72296 10.13091 16.87515 -0.217981 -0.445566 -0.252628
12.83500 14.45859 16.71927 1.467993 -0.524830 0.496010
12.27191 12.24077 15.76297 1.272838 -0.481990 1.006001
16.05176 12.15180 13.69223 0.330499 0.101739 0.340249
16.65356 14.36369 14.69985 -0.204598 -0.134997 -0.169398
17.91188 15.98845 20.04538 -0.308711 -0.192138 -0.141644
17.47048 16.13540 17.61297 0.030249 -0.621099 0.455798
13.29208 15.36024 18.31722 0.187200 -0.125194 0.178426
13.72703 15.18910 20.76655 0.094496 -0.458648 0.088407
1.99671 23.25529 4.50968 0.024887 -0.099331 0.059114
20.47411 9.06202 5.15304 -0.216525 0.663857 -2.262417
14.48377 4.67497 13.48366 0.604459 0.259790 1.582024
17.00053 5.41924 17.76524 0.513481 -0.699534 -1.596058
16.38878 6.35283 13.54715 0.022646 -0.384286 1.835190
15.56934 10.97515 15.42707 0.574757 -0.543842 0.353823
16.52147 8.88857 14.45987 -0.145443 -0.060223 0.069486
18.31399 7.95825 18.25576 0.127237 -0.114507 0.008908
17.39703 10.05887 19.22168 0.050395 -0.085118 -0.119636
17.90608 12.14354 22.19572 -1.296186 2.222467 0.239784
17.99307 12.09760 19.71131 -0.518973 0.111040 0.075588
13.68472 11.85621 19.58921 0.044074 -0.041943 0.299399
13.61378 11.77363 22.09213 0.250980 -0.379170 -0.520898
11.37279 13.69928 0.51290 0.407163 -0.038499 -0.103174
13.60722 13.38563 22.82958 -0.310623 -0.225502 0.383791
14.82532 10.71857 2.60038 0.048987 -0.086080 -0.044854
14.50990 12.24565 16.35385 1.195446 -0.772098 2.421627
14.10896 13.17357 17.81320 -0.012460 -0.174852 0.307638
13.84719 11.41369 17.77235 -0.122605 0.316263 0.213924
17.81322 13.00555 17.86035 0.357438 0.126647 0.035509
16.41020 14.10087 17.86608 0.239307 -0.563564 -0.082755
16.81572 13.18464 16.39676 0.354277 -0.097677 0.185392
6.88099 11.77688 6.66827 0.406889 -0.207600 -0.081948
8.32555 12.37243 4.70828 -0.024567 -0.142645 0.584157
11.55699 10.07915 6.42668 0.076003 -0.203734 -0.327536
10.15401 9.55685 8.38579 -0.172345 1.577720 -2.963672
8.44447 7.01261 12.11741 -0.233028 0.305201 -0.460351
8.06777 9.36496 11.39755 -0.116339 -0.084670 -0.108260
7.79533 8.05013 7.27667 -0.817342 0.006821 0.371801
8.12746 5.68663 8.01446 -0.055262 0.084170 0.143747
10.61808 3.72739 14.53706 -1.430034 -1.470275 -0.368134
10.34851 3.76801 12.05950 -0.265828 -0.027920 -0.759591
6.58488 5.69454 12.42301 -0.084813 0.110520 -0.127512
6.80681 5.68933 14.90417 -0.077023 0.084237 0.049701
10.80498 1.80875 18.36216 -1.504502 2.318942 1.094190
7.50561 5.45446 19.40757 -0.015357 -0.039738 0.046942
11.54676 3.79722 19.73339 -0.635089 -0.384047 -0.801985
14.38743 4.26646 20.94890 -0.788385 0.159160 -0.500233
11.89762 3.99201 21.10990 0.712405 0.752228 0.405878
11.40190 8.22361 20.48627 0.027394 -0.258749 0.251109
13.86711 8.51994 20.41789 -0.327386 -0.067306 0.013522
16.27562 3.41201 0.37760 0.050270 -0.061313 0.103559
14.92909 4.79041 22.28741 0.570560 0.061867 0.647492
18.51502 6.71157 20.87945 0.129650 -0.118248 -0.032720
19.87826 5.33312 22.44124 -0.046367 0.153797 0.084528
22.90997 1.10013 1.53132 1.184626 -0.073368 -3.851721
20.83492 2.28843 2.23019 -1.015384 2.599497 -4.472250
20.10654 3.48065 21.56251 0.167776 -0.158230 -0.046772
15.62261 8.67162 19.86355 0.150922 0.293698 -0.121510
17.23387 8.23197 20.47698 0.098635 0.229051 -0.114752
15.86949 8.40984 21.60551 -0.128068 0.331528 0.224322
15.98334 5.10052 18.90461 -0.082592 0.390262 0.937558
17.30528 6.29710 18.90392 0.236658 0.345636 0.355545
15.69357 6.74543 18.29015 -0.054154 0.319266 -0.080560
4.41615 22.52989 20.02776 -0.112400 -0.016363 0.093973
2.60341 23.30369 21.53979 -0.159949 0.008676 -0.009381
0.78092 2.00881 18.29076 -0.002991 -0.296084 0.189082
2.62686 1.29000 16.83282 -1.315756 -0.086655 1.160057
8.96639 21.26748 17.71007 -0.744192 0.897541 1.138456
6.71917 21.46857 16.66048 0.256205 -0.426356 0.748413
5.63522 1.00558 19.58829 0.191317 0.043466 -0.053724
7.88356 0.76661 20.65833 -0.018886 0.026811 -0.043748
13.68306 1.89940 19.87244 0.046502 0.110131 -0.047959
12.10000 0.32639 20.99371 0.412239 -0.495973 -0.806501
10.04196 23.20297 17.25228 1.084689 0.246532 0.439250
11.59406 1.33319 16.12973 -0.086295 -0.109868 0.378580
9.79681 7.92467 13.08675 0.142937 -0.070464 -0.070031
12.51504 3.98879 14.50760 -0.898676 1.660119 0.006629
11.12610 6.64309 11.36818 0.038284 -0.009746 -0.113788
17.33825 3.95084 11.41457 -0.577844 0.561577 -0.093426
15.02711 3.02749 11.54749 -0.196856 0.569507 -0.295212
13.51428 6.96881 12.42740 0.121918 0.007566 -0.061034
15.82028 7.88396 12.31679 -0.227949 -0.018649 -0.011227
21.34742 4.79078 14.47080 0.109996 -0.017162 0.030179
19.56216 4.56190 12.74464 0.392830 0.546993 0.209150
18.50232 8.68572 13.28490 0.166481 0.222435 0.106839
20.29035 8.92363 15.00475 -0.469527 -0.084168 0.212783
2.88538 9.13457 16.08850 0.046121 -0.031050 0.070082
1.31669 7.20783 16.40529 0.124469 -0.195848 -0.952665
21.66714 9.43106 14.26621 0.381358 0.233242 -0.116483
17.38191 7.97883 10.07889 -0.720803 -1.288556 2.607616
18.92810 8.43653 10.83065 -0.284795 0.095450 2.922561
17.41810 8.62143 11.73905 -0.137887 0.413242 0.062570
18.92212 4.68783 10.96484 0.219101 -0.127466 -0.271253
19.79065 6.10636 10.34107 -0.178514 0.192075 4.018641
18.21981 5.63742 9.63636 -2.013906 -1.106886 1.906960
4.45332 16.01229 13.69748 -0.248263 -0.110780 0.037095
3.56995 13.90444 14.67456 0.008215 -0.167447 -0.298722
23.34499 14.39715 12.48305 0.065623 -0.105416 -0.082603
0.80139 16.50149 11.44445 0.040794 -0.098066 -0.004215
4.46151 21.87068 13.03857 -0.405608 -0.510417 -0.137294
4.93268 19.74603 11.80683 -0.810282 -0.087320 2.078444
1.30428 18.04515 13.29872 0.216407 -0.082568 -1.265624
0.84603 20.12299 14.59363 0.281531 -0.189804 -1.619103
6.76460 22.85887 15.90265 -0.375602 0.698979 -0.867436
4.88940 21.58650 14.81390 0.186914 0.250966 0.401316
2.30345 1.52489 15.42122 1.424699 -1.474094 0.861431
4.13033 2.73628 16.58202 0.631407 -0.778325 0.372619
8.84515 4.73162 15.96489 -0.147045 -0.246695 -0.280829
9.76364 6.52123 18.09005 0.714408 -0.307808 -1.611667
15.56808 6.20816 3.05930 1.037724 0.304277 0.965456
9.82797 1.23006 11.68211 -1.136796 1.496322 -1.827749
2.00254 16.65405 18.99240 3.319576 -4.789417 -10.262489
10.85704 21.02482 6.54767 -2.616673 -0.258993 1.373837
14.59100 18.63810 18.04495 -5.992472 -1.019618 3.027875
1.59213 4.52514 17.66403 0.304821 -0.362431 -0.743326
19.20738 18.74990 5.12175 0.442221 0.833991 -0.916082
4.43441 12.46036 6.29813 -0.622797 -1.218103 -0.794333
11.74211 8.80216 9.06963 0.608990 0.672963 1.517112
22.45771 16.18216 15.55620 1.352647 -0.916979 -0.007327
2.08838 19.64440 20.37944 -1.507394 -1.296679 1.263472
9.28031 14.30781 1.29686 -0.505607 4.424010 -4.633946
0.50119 15.04319 4.82068 0.947270 -0.320787 1.105913
16.26004 10.12018 8.81671 -0.440610 1.248930 0.015241
16.15373 15.55395 22.05357 0.247073 -0.098856 0.686418
18.85526 22.52727 16.78829 -0.936308 0.345270 -1.132970
20.10452 9.11132 4.15441 -1.164166 5.499501 -5.241896
9.21985 9.00749 17.44602 0.915839 1.755171 9.042921
13.62560 2.76551 17.26123 1.364392 0.224028 -0.725552
10.96437 11.58500 4.26255 0.706902 0.418135 -0.926152
6.65781 1.89191 17.10610 0.661940 1.265068 -0.459510
0.47372 1.39449 20.93930 -1.023855 0.464561 0.780573
10.09111 6.38343 17.08406 0.929630 -0.574415 -3.063460
1.30786 12.54489 14.05131 -0.015756 -1.273928 0.622371
15.82284 8.62956 1.90832 1.549131 -5.633966 5.640820
16.00534 4.16891 4.75679 1.323654 7.505727 -2.754362
19.46596 7.64849 7.78386 5.342331 2.751891 -7.157384
3.71436 1.79203 10.37738 2.193556 2.115458 -4.258272
10.25701 22.92723 9.68225 -7.003432 6.588540 4.137876
8.55471 3.08966 13.16963 -0.456154 -9.991039 -4.568995
14.72052 1.21245 14.85349 -0.838513 4.179088 -2.880106
19.61495 2.96867 12.26787 -1.838452 -3.361576 -0.630462
4.24547 18.10464 18.65581 -1.471812 0.760149 -3.482674
22.89926 15.84953 18.63019 0.089304 1.636857 -6.654488
22.14810 20.52519 15.32047 -0.041997 -3.242123 1.779873
12.25473 18.49077 12.03831 2.450232 2.653588 -0.677802
11.31720 0.08207 7.35996 -0.388354 -8.283808 0.739718
10.54628 18.35896 6.64527 2.063001 7.269744 3.228665
9.48987 22.12810 1.06310 1.645551 1.850507 1.635289
11.51577 3.87665 22.98648 0.784125 -1.751415 3.461718
14.67293 17.07140 20.22123 -4.525449 7.157467 -3.469392
13.61271 19.93661 15.89895 -2.666801 -4.567140 6.747228
8.46179 17.84684 17.21452 2.631792 1.842610 -0.199134
3.89138 2.05960 12.42997 -0.186417 -0.778625 5.703976
22.69028 3.25860 17.42872 8.055458 2.783064 -4.550954
4.09309 5.32052 17.08455 -8.659031 -2.011111 -2.632765
0.63280 7.75599 22.44531 2.034458 0.462080 -2.232553
4.13797 12.45937 22.52164 -2.666963 -0.363450 -1.630796
21.13245 16.94162 4.56090 -3.907871 8.584946 0.462888
17.83336 21.03242 5.05393 6.312570 -4.629558 -1.789763
22.19773 23.27371 1.95697 -1.836986 -2.250661 4.146275
0.51091 9.41370 2.50015 0.447674 -1.226751 3.066545
4.54119 10.47081 8.09529 -2.654809 3.749892 -7.252755
3.76090 13.81817 4.09718 0.099721 -7.182798 4.882369
8.05723 16.41433 8.65382 -3.063463 0.299012 -0.246024
5.05135 20.99327 10.70777 -0.035637 0.038555 -5.043141
14.31311 8.07349 9.29509 -6.907150 3.086920 3.921099
9.40329 10.05231 9.61783 10.174022 -0.124606 6.761730
12.26596 13.51798 13.15268 -0.923792 -2.740278 0.956506
3.52461 13.25544 18.57824 0.630301 1.337834 -3.014529
0.57926 18.02536 14.46813 -4.162967 -8.492913 7.301351
21.65319 14.10963 17.02911 4.984122 4.555007 -3.564784
17.29074 18.05462 13.79581 4.898485 -4.287805 -4.205783
15.83138 15.70616 8.75839 2.194308 2.058224 0.740374
3.48185 17.42851 19.83227 1.499513 6.396308 8.688142
23.45655 21.21767 20.95460 8.586274 -7.742726 -3.901678
20.27726 16.40297 21.18809 6.860008 4.853779 -3.756650
11.33099 20.12035 0.25581 1.952047 -2.596183 0.717190
9.08239 14.68878 3.94546 -0.045730 6.772951 -3.932900
9.88407 14.78252 22.17378 -0.248058 1.982663 7.763897
7.25943 8.84517 0.92679 2.026473 0.673475 1.683065
10.16648 5.40327 4.61360 -0.499783 2.785550 0.298967
2.76123 16.24213 4.01550 -4.878322 -4.114245 5.588506
22.26053 13.58940 6.33066 7.539837 3.809105 -1.747719
2.95425 13.03069 10.16880 1.608351 2.059322 -1.786680
12.82285 15.30506 9.91939 -1.208578 -2.931131 0.417923
14.28578 8.94581 7.45007 3.969068 7.249158 2.235608
17.61353 12.03238 10.18392 -6.398546 -3.298997 -3.899575
19.78186 5.41012 9.10485 4.164699 -2.405696 -11.733643
0.65205 4.95911 5.32042 -2.517783 -3.363899 0.607375
18.77772 15.95920 21.87123 -11.906130 -10.378624 4.642347
13.71624 15.14671 23.16969 8.389408 2.419375 -0.158091
16.35654 15.23887 4.81450 -1.091306 2.345726 -1.972430
17.14905 0.10067 10.86207 -5.860676 -4.629862 0.476814
16.34705 22.68512 17.75282 6.152838 1.789911 -6.468086
20.86889 22.48928 15.00372 -8.150111 1.957985 2.150962
21.91691 21.74013 21.74577 -6.708976 -0.210930 1.531301
20.63521 16.40487 0.26190 2.883028 2.375882 1.057807
18.88913 6.73836 3.99356 4.043414 10.352835 -4.330935
20.99035 11.54011 3.45436 -3.809788 -7.339063 -1.048177
18.47206 10.79418 21.84455 5.985147 -5.920436 1.260119
3.87375 7.08469 19.96549 12.875119 8.472495 -2.393238
10.45476 9.11988 19.78966 -7.330185 -0.673281 -4.787884
7.22940 8.70855 15.63244 -4.829037 2.070584 3.769365
13.77613 10.68071 14.20426 -1.251822 0.737221 3.652737
15.10190 15.89660 16.34409 -0.827271 -4.271386 1.188673
12.63090 2.58445 14.81836 -0.175262 0.836628 10.875447
15.12508 3.57762 19.33463 -2.216815 -1.251916 -8.087825
17.95996 6.99429 15.73559 -3.086669 -0.103139 1.121606
15.77439 11.92559 0.34467 -2.653457 0.256402 -1.294980
9.49910 13.38445 2.91301 14.069074 -10.029525 6.796629
13.05527 10.03627 4.91957 -4.094823 5.329896 -4.782595
7.59913 10.28928 8.86147 -0.978897 -1.796715 -2.433833
8.38564 4.77665 10.58659 0.375543 2.112762 2.275285
8.67157 0.15411 16.85100 -6.035726 8.528523 0.325621
5.32013 4.11811 17.79017 7.718786 -6.693381 1.460566
9.96587 5.90486 20.65875 1.419924 -1.849505 -2.063040
18.94433 3.46353 0.75698 1.541423 -1.157457 -3.666202
1.40545 0.15323 23.07470 -5.552076 4.931932 -3.710096
22.33197 2.89778 19.36089 1.754011 -4.664338 8.945364
4.68729 23.09271 17.37420 -1.962569 -1.949035 8.676961
9.92204 22.57151 19.89923 -0.411225 1.847220 -2.227320
8.83914 8.42477 15.88917 2.259528 -14.558224 -6.428320
11.64410 4.21365 17.38340 -3.459166 6.656652 -4.786983
12.72331 4.45079 11.84179 2.037565 3.780289 0.905105
22.11595 7.05178 15.77434 0.638664 1.898212 -2.432534
3.61829 11.86709 15.21010 -8.013275 -1.538483 -2.239977
22.21701 12.33687 13.17750 7.111008 -2.758448 3.996537
3.35829 17.51342 11.70165 -2.507156 -0.955748 3.095836
2.24420 22.43867 14.55844 2.832315 -0.526247 -0.336855
-----------------------------------------------------------------------------------
total drift: 0.001465 -0.001197 0.006506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -7145.6152920896 eV
energy without entropy= -7145.6070517514 energy(sigma->0) = -7145.61254531
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 495805545 0 0
RANDOM_SEED = 495805545 0 0
maximum distance moved by ions : 0.40E-01
Iteration 2( 1) number of electron 3440.0000041 magnetization
Iteration 2( 2) number of electron 3440.0000041 magnetization
Iteration 2( 3) number of electron 3440.0000042 magnetization
Iteration 2( 4) number of electron 3440.0000042 magnetization
Iteration 2( 5) number of electron 3440.0000043 magnetization
Iteration 2( 6) number of electron 3440.0000041 magnetization
Iteration 2( 7) number of electron 3440.0000042 magnetization
Iteration 2( 8) number of electron 3440.0000041 magnetization
Iteration 2( 9) number of electron 3440.0000042 magnetization
Iteration 2( 10) number of electron 3440.0000042 magnetization
Iteration 2( 11) number of electron 3440.0000042 magnetization
Iteration 2( 12) number of electron 3440.0000042 magnetization
Iteration 2( 13) number of electron 3440.0000042 magnetization
Iteration 2( 14) number of electron 3440.0000042 magnetization
Iteration 2( 15) number of electron 3440.0000042 magnetization
Iteration 2( 16) number of electron 3440.0000042 magnetization
Iteration 2( 17) number of electron 3440.0000042 magnetization
Iteration 2( 18) number of electron 3440.0000042 magnetization
Iteration 2( 19) number of electron 3440.0000042 magnetization
Iteration 2( 20) number of electron 3440.0000042 magnetization
Iteration 2( 21) number of electron 3440.0000042 magnetization
Iteration 2( 22) number of electron 3440.0000042 magnetization
Iteration 2( 23) number of electron 3440.0000042 magnetization
Iteration 2( 24) number of electron 3440.0000042 magnetization
Iteration 2( 25) number of electron 3440.0000042 magnetization
Iteration 2( 26) number of electron 3440.0000042 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 182.1825716 208.0893408 323.5802191 -70.2094121 40.7034887 -121.3281849
in kB 22.6090494 25.8241068 40.1566466 -8.7130621 5.0513459 -15.0569558
external PRESSURE = 29.5299343 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 15.69 kB
total pressure = 45.22 kB
Total+kin. 37.270 41.295 57.101 -8.599 4.154 -16.094
energy-cutoff : 400.00
volume of cell : 12910.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.14503 6.61618 4.86689 -3.252593 -1.180667 0.293330
17.06868 7.76180 4.11538 -3.633986 3.388766 -0.964208
17.87741 8.87236 4.47771 -2.186225 -1.942192 1.315705
17.93884 6.51177 5.99825 -0.893527 0.979062 0.215274
18.69044 7.70550 6.44347 0.425396 -1.078450 -1.892133
18.69275 8.83662 5.67090 -1.179740 1.813057 3.011819
16.13523 7.67392 2.88365 -0.883236 0.775195 -0.639971
16.24992 5.56484 4.27947 -2.116053 -4.104504 0.086746
20.95470 7.36207 7.65069 -1.312932 -1.154163 1.278129
21.69089 7.64288 6.53214 15.720121 -1.633163 19.185069
23.06282 7.32948 6.54708 -0.828910 1.289702 -3.058771
21.64927 6.81129 8.87248 2.889975 -0.455295 -13.489093
23.03842 6.72810 8.82467 3.026748 0.943934 -0.516665
0.33066 6.90250 7.67727 0.507479 -0.222319 2.900066
1.84311 6.70337 7.70455 1.274503 0.003573 -1.294955
2.33923 5.40491 8.39071 -0.982844 -0.572713 -0.101160
2.47750 5.38798 9.77730 1.959009 -6.479491 -3.141228
2.95681 4.24294 10.44654 0.078119 -2.753873 -3.911963
2.47731 4.17144 7.68243 2.501944 1.139665 7.929454
2.97681 3.01259 8.26961 0.850042 -2.778435 1.038214
3.23716 3.00432 9.68962 -0.176341 1.657938 -0.375062
5.19450 1.59448 10.21506 1.036467 0.381699 -1.622193
5.74315 0.73739 9.18320 -1.712128 0.532599 -1.222681
7.08448 0.33456 9.18275 0.121573 0.640147 1.264477
6.17719 2.12867 11.13592 -1.650514 0.764954 -1.240298
7.49043 1.69238 11.19017 2.181221 -0.363901 -1.851300
7.99040 0.75405 10.18542 -0.192818 0.104863 0.856812
2.54019 7.85990 8.42008 -7.837200 3.913479 1.990593
2.40276 6.68737 6.23940 26.160301 -30.455003 47.576904
8.57889 2.04671 12.04371 1.322253 0.230115 2.487262
9.38181 0.40540 10.47706 3.200179 -1.273807 -2.081294
11.21547 1.24557 12.33843 -0.470571 -1.851467 -0.545541
11.87284 23.45658 12.69910 -2.264559 1.027846 -1.797051
13.01388 0.02021 13.47312 -1.223058 -3.111428 0.056572
11.87991 2.40569 12.63202 7.422567 -17.283363 7.656097
13.09622 2.44214 13.38994 1.000678 -0.359401 0.321202
13.58753 1.14331 13.85757 3.470021 3.365969 0.432094
15.99551 1.74721 14.18788 -3.960779 1.624948 1.689659
16.98515 2.24771 14.95672 2.104064 0.779353 2.761718
18.16800 2.62579 14.31451 3.921462 2.185685 0.063187
16.07082 1.72268 12.84230 -1.071113 2.149578 -3.443618
17.24583 2.17011 12.18468 -1.137663 0.745792 2.402928
18.35697 2.54341 12.91769 -0.379712 0.411022 0.395856
19.96243 1.93108 11.26380 0.189891 0.077099 -0.898772
21.03968 2.07079 10.36315 1.156448 1.970772 1.531561
21.33610 1.08116 9.41643 -0.774795 0.071783 -0.473431
19.10166 0.84133 11.14300 63.750455 -10.729935 -75.684736
19.37141 23.32981 10.11440 1.500507 3.266218 1.953303
20.44425 0.00297 9.27062 0.194146 -1.280875 -1.139991
0.52563 18.02701 17.57525 1.911315 1.109546 0.505590
1.85409 18.68870 17.59249 -0.595162 -3.671070 0.966263
2.04073 19.87128 16.92228 4.355513 0.839813 1.665713
22.95892 18.65874 16.81886 3.701576 1.386372 1.952221
23.19735 19.87519 16.18653 -1.518241 0.117379 -0.279685
1.00897 20.43041 16.27376 -0.089836 4.802035 -2.060496
2.73656 17.81345 18.40266 -0.398465 0.218071 -0.981377
0.61039 16.83704 18.43593 -0.488524 -0.704780 -1.055236
20.79803 19.94509 15.53484 1.442008 1.932349 -1.219270
20.27668 19.52431 16.71423 0.100613 0.170542 2.087430
18.93242 19.26253 16.81608 -3.516084 -1.237096 1.427787
19.92534 19.95722 14.42109 1.341655 3.086993 -0.605208
18.54168 19.64364 14.52424 1.381432 5.198815 -0.642296
18.01731 19.34323 15.75601 -0.551581 0.729900 0.665714
16.50605 19.11960 16.00565 -0.261358 0.698422 -1.179578
15.64048 19.00921 14.72148 -0.917112 -1.431742 -0.929157
15.34568 17.71041 14.11430 -2.532445 2.944165 3.048742
14.35009 17.58822 13.18841 -1.604439 4.705597 1.805478
15.02144 20.14532 14.13087 2.028031 -4.546001 1.221346
14.03379 19.99401 13.21833 -0.551548 -1.365969 -0.606330
13.60773 18.72252 12.83402 -2.547680 -0.468467 -0.775507
11.98170 19.49060 11.02340 -2.354214 -2.287211 -1.998605
12.07231 20.90656 11.10280 0.315417 -1.136875 2.057253
11.87308 21.85279 10.14012 1.465891 1.950063 -2.904959
11.48191 18.99378 9.72731 -0.796671 4.897700 1.265511
11.17916 20.03174 8.67207 -1.110082 -3.402869 0.376059
11.42073 21.34110 8.83287 0.271926 2.973050 0.085414
15.98819 20.32967 16.78939 8.731836 -7.598636 -8.471411
16.35793 17.85346 16.75655 8.831987 1.245682 0.315377
10.84524 19.64480 7.20455 -2.238653 -0.621739 -0.046613
11.21189 22.12198 7.54000 -0.261630 2.709463 0.470192
10.49584 21.28142 5.15422 0.218185 -0.996683 0.832594
10.02672 20.23573 4.32670 -1.324070 2.367605 -0.207898
9.65591 20.58958 2.92148 0.297888 1.483107 5.370042
10.76758 22.54088 4.60270 -0.476277 0.467978 0.815852
10.46646 22.80211 3.27429 0.795806 -1.468141 1.341669
9.83496 21.84342 2.43331 1.227437 1.474196 0.850416
9.99909 23.43272 0.71263 0.017575 -0.081851 -0.478710
9.92505 1.08914 1.54742 0.878632 1.583420 -3.673806
10.45558 2.39860 1.17959 -1.251423 -9.606594 -5.972422
10.60091 0.17917 22.91365 -0.180652 0.018497 -0.589037
11.11599 1.45002 22.52303 -5.003478 -0.832947 9.058952
11.00803 2.55453 23.42321 1.401780 0.781907 -1.052593
12.53243 4.48971 0.46861 -0.335449 -3.520763 1.349048
13.08389 3.69591 1.53143 1.132956 6.244650 -1.991100
14.05883 4.21361 2.34480 2.129847 1.945248 2.229780
13.06944 5.74532 0.32605 -3.467817 -0.171300 -2.907007
13.95108 6.33848 1.12072 3.227091 2.250953 2.407196
14.51664 5.57533 2.16792 1.112320 0.385319 0.919872
12.22722 18.38441 17.62945 -1.185648 0.457779 -2.448248
12.53231 17.58445 18.74633 0.341407 1.176820 0.434776
11.47889 16.90244 19.38470 0.628961 -2.080943 1.452356
10.83681 18.42885 17.02617 5.314068 -2.383476 3.035418
9.87171 17.69994 17.73227 -2.095401 1.214649 -1.694158
10.14498 16.96829 18.90733 0.474624 0.588654 -0.321423
13.97549 17.76048 19.12396 -0.499749 0.457895 0.526268
13.49117 19.05582 17.05689 -0.908902 1.283323 -0.971666
8.34640 19.13568 16.36540 2.237458 -3.411715 3.002665
7.48952 19.20108 15.34997 0.345663 1.608191 -0.429640
7.49806 20.27644 14.49655 4.790742 1.120780 3.669218
9.30399 20.07065 16.55064 1.023159 2.101212 1.779871
9.38977 21.20794 15.78802 -3.223379 -2.708548 -3.268492
8.50072 21.28468 14.65903 0.123739 -0.697220 1.288482
8.65360 22.40710 13.69805 -0.243297 1.926192 -0.769224
7.37416 23.20706 13.45680 -0.694528 -1.155463 -1.032957
6.42374 22.68666 12.52498 -1.159817 6.738116 3.273585
5.23453 23.41166 12.27011 3.459349 2.197745 3.820733
7.10125 0.94144 14.12606 -1.621287 0.245585 -1.817759
5.97634 1.73798 13.78990 0.182840 -5.052519 -2.894255
5.01597 1.24048 12.84735 0.912702 -0.237296 2.063972
2.98574 2.33470 13.62072 1.841349 1.918183 -1.272229
1.71336 1.77572 13.68422 -1.983193 -0.439354 -0.138086
0.87344 2.10012 14.78634 -1.663031 0.763824 0.690027
3.44934 3.33416 14.56479 -3.947819 -0.525337 0.601971
2.56267 3.60825 15.70120 2.222501 1.889871 -1.309257
1.31410 2.99649 15.78727 -0.993565 1.441637 0.838057
9.16800 21.85052 12.36998 -2.384236 -9.154344 8.039302
9.68302 23.43095 14.20242 -3.439578 -13.657781 6.290623
2.89785 4.59521 16.85920 0.772077 0.995150 -0.358117
0.54742 3.60821 17.00225 -2.505120 -0.845521 0.417067
1.33523 5.25387 18.96145 -1.301552 -2.224525 -0.615580
2.35225 5.90997 19.56932 0.639327 -3.128889 0.887046
2.06195 6.75730 20.77041 5.352660 -1.653640 0.820959
0.06757 5.29895 19.56391 2.047542 1.953019 1.267130
23.34703 6.06943 20.70546 -2.875058 -0.330535 0.178827
0.90078 6.83950 21.28746 -5.482890 0.774619 2.476813
1.53632 8.94861 22.45580 -0.657002 -1.064329 0.069772
1.30880 10.02578 21.60427 -3.284064 -0.036759 1.404928
2.15237 11.20450 21.65983 -0.462481 -6.668602 5.681554
2.62420 9.04175 23.30307 0.807630 -0.950655 0.617393
3.48952 10.14027 23.33315 0.490403 0.775070 -0.118774
3.27310 11.23585 22.45316 0.039636 1.240571 1.032516
3.59489 13.55094 21.70689 -1.430050 -1.194904 0.506223
4.41051 14.49312 21.07969 2.460388 -2.848237 3.624055
3.89538 15.44011 20.30615 -3.038562 -0.571333 -0.346167
2.17702 13.68106 21.43210 5.734228 0.437503 1.673290
1.72420 14.52669 20.52220 4.273723 2.066424 -0.809602
2.56111 15.49906 19.92223 -0.946944 0.640829 -1.562539
20.22445 20.55981 3.85435 -1.335358 -0.819413 2.083292
21.11546 19.48504 3.83246 -0.962067 -0.554699 -0.220291
22.31959 19.70129 3.12269 0.057938 -7.776655 3.476154
20.56700 21.79560 3.39157 0.032204 2.282025 -2.415627
21.85943 22.03414 2.66064 -2.745414 -1.219966 1.852700
22.68021 20.84978 2.64631 3.850386 6.769019 -4.311833
20.51931 18.25775 4.49959 1.306812 -2.841048 0.862582
18.92449 20.23338 4.69370 -1.344641 -0.168419 0.837716
21.74300 1.02862 2.66890 0.871234 -0.416861 2.274096
20.48973 1.23872 3.22336 -0.615411 0.944408 0.510561
19.98469 2.50698 3.52151 -1.306437 0.495731 1.536331
22.62340 2.18190 2.71348 2.832136 0.752350 1.308224
22.14563 3.49565 3.06708 -6.925843 -9.976487 -1.451354
20.78945 3.61522 3.35490 0.280940 2.217557 0.808745
20.19960 5.01694 3.55243 1.132370 -0.585854 -0.444702
21.24004 6.11614 3.32752 1.490883 -3.704968 -4.536865
21.16443 7.27416 3.96147 1.281133 2.965856 0.891138
22.05905 8.36459 3.78803 2.682140 -0.085190 -0.705235
22.31752 5.95179 2.38001 -1.828495 5.635103 3.751625
23.19113 6.98793 2.18150 2.272737 1.559058 -1.489980
23.03828 8.23351 2.82100 1.070956 0.612335 0.108270
1.38423 9.71325 3.61139 1.128555 3.117656 0.373815
1.70906 8.88664 4.71891 -1.252397 0.624268 -2.421867
2.48150 9.22518 5.80054 1.892765 4.996491 -1.976297
2.07139 11.04530 3.67080 -1.122449 -1.339434 -1.948767
2.91585 11.35070 4.70352 1.870738 1.362529 2.898911
3.18181 10.50388 5.84621 -2.001792 -0.652038 -1.692009
19.74007 5.01729 4.99210 1.568573 -5.313497 -1.387271
19.07741 5.18157 2.52737 2.636807 -13.173422 9.037898
3.71288 12.66287 4.98556 0.749468 2.987906 -3.105236
4.08021 11.08435 6.86427 1.503748 -0.733418 2.986320
5.40072 13.46166 6.87300 0.508733 -1.975474 -0.728616
5.79681 14.59262 6.19161 0.041163 -1.040942 -3.924214
6.57079 15.57331 6.81246 1.410284 2.334417 -3.835133
5.94601 13.30035 8.16144 -1.900007 -5.522036 1.276953
6.71756 14.18969 8.81041 1.426064 3.091165 -4.123121
7.10860 15.38962 8.03479 0.837015 0.172646 3.862385
7.29339 17.60248 9.20009 2.255734 -1.889060 -2.489917
7.69477 18.90110 8.89251 2.077351 1.524954 -1.862581
6.97721 20.03029 9.33195 -1.791228 -3.855795 1.440182
6.18976 17.38991 9.91265 -2.854269 1.187184 1.912775
5.45637 18.52203 10.45008 9.140911 1.747009 -7.638921
5.81872 19.82435 10.12249 -0.254967 0.660201 0.399652
3.84051 21.25137 9.83251 0.453524 2.393602 0.707865
3.45556 22.61759 9.61147 -11.056676 -15.013924 -8.614564
2.33680 22.90028 8.75510 3.379137 -0.345247 3.190658
2.99923 20.29720 9.32840 1.962098 -3.676061 0.472701
1.92762 20.54779 8.54703 0.536605 4.320209 0.567253
1.60356 21.89543 8.28919 -3.634313 -0.788020 -3.299662
11.79224 10.61954 10.76514 -0.369045 -2.384468 -1.388995
13.09659 10.01041 10.71965 -2.728520 -1.302328 -2.269767
14.05895 10.53671 11.48972 3.700436 0.647424 1.593294
11.51829 11.70592 11.60136 7.220836 -2.522511 0.074246
12.55038 12.29700 12.40722 -0.251206 -0.438433 -1.403828
13.85766 11.72332 12.28588 -1.073168 0.755661 -1.475142
13.14368 8.90248 9.64620 2.367790 -2.930376 0.317487
10.85141 9.83439 9.80616 -2.119804 1.021239 1.316471
11.41414 13.29406 14.36402 -0.270269 1.285323 0.010742
10.60630 12.17582 14.59356 0.205005 3.146484 0.728765
9.91232 11.94473 15.79762 1.767645 3.329815 -2.147766
11.51612 14.23964 15.42796 -3.275553 -0.422881 -0.378474
10.81745 14.01619 16.64886 0.514451 2.147441 -0.084851
9.98395 12.88648 16.76906 0.071557 1.023484 3.499400
9.24376 12.62982 18.14820 1.132946 5.180109 1.495722
7.78394 12.93219 18.07878 -1.447044 0.368712 -0.604527
6.91826 11.97537 17.48142 -3.065149 11.039626 6.973854
5.56114 12.09091 17.59850 6.397676 13.269396 5.869360
7.19934 14.10773 18.65562 1.120740 -1.699274 -1.011004
5.82051 14.24172 18.73081 2.998914 -5.723084 -3.509941
4.97458 13.25164 18.28070 -0.035729 -2.473325 -0.771239
2.86716 14.16194 17.58824 -1.847413 -1.652796 1.130830
3.50467 15.12477 16.85788 3.398258 0.497830 -0.450283
2.77229 16.01274 16.05184 1.929893 1.791400 -1.679658
1.41898 14.05908 17.49423 7.406208 5.301284 -6.208029
0.68245 14.89456 16.69249 1.074902 1.770510 -2.428344
1.41342 15.93099 15.95739 -4.036617 0.115452 -0.406171
9.77014 13.68614 19.26271 4.688119 -2.652774 -2.527819
9.46177 11.29903 18.70014 17.567763 17.414229 22.913797
22.65440 14.99208 16.49830 -2.185407 -1.676294 1.170729
0.32758 16.85661 15.24337 1.239363 -0.278152 -0.487888
21.16271 16.65557 15.04916 2.181729 -1.824855 1.534728
20.04068 15.90833 15.40500 -3.009096 -1.352772 0.718000
18.75824 16.38959 14.96973 -2.053859 -1.204709 0.915072
21.07587 17.76057 14.24598 -1.395462 -1.696173 -0.977719
19.77967 18.08750 13.71892 3.630312 -0.680884 -4.412924
18.67260 17.50938 14.17612 -2.691526 -3.736115 0.457598
16.92654 17.42859 12.59185 -0.065707 -0.195835 -4.850909
17.42672 16.17422 12.17061 -3.940137 3.464642 -3.352652
17.06056 15.60530 10.91031 -2.115016 6.012460 2.462967
15.99368 18.09406 11.65102 1.360003 0.362427 1.143247
15.65281 17.47527 10.44046 2.980307 -1.095491 4.243398
16.17076 16.27962 10.07346 1.339998 -2.573970 -0.706213
16.61660 16.47093 7.79566 2.077448 -1.018272 0.803984
17.62998 15.84086 7.05520 1.748258 -2.964742 -0.356163
18.51103 16.57296 6.15187 -1.171957 -2.329394 1.951427
16.42548 17.84533 7.63424 13.344172 -8.187538 -12.641057
17.20564 18.59176 6.66414 2.727511 -6.156394 2.830643
18.32757 17.91428 6.01029 0.538078 3.119782 -0.366778
23.42596 18.58311 20.55987 -0.757188 3.417534 -0.110123
0.86821 17.64136 20.25091 0.964173 -1.365369 2.336724
0.37903 16.26734 20.05443 -5.858975 19.332257 13.157111
22.07567 18.20775 20.91440 5.229181 -4.780159 -0.815036
21.61236 16.84506 20.78010 0.691684 -0.140367 -0.526783
22.49741 15.89629 20.31302 -1.868224 -1.660925 1.779063
2.20793 18.22133 20.16758 0.727750 1.903013 -0.860016
0.64272 19.96414 20.63764 -1.104808 0.911466 -1.339524
19.29607 17.57146 21.14233 1.395310 -0.450089 0.248555
19.29419 18.44085 20.08703 1.144193 -2.199773 -0.195303
18.38721 19.42730 20.06155 -2.345572 2.154831 0.639753
18.41031 17.79200 22.23932 0.878857 2.805161 -3.745962
17.49637 18.79095 22.16633 -1.629021 1.053194 0.369561
17.45129 19.64697 21.08684 -0.404333 0.337647 -0.700886
16.40626 20.77853 20.97840 1.982673 1.810205 3.666886
15.20174 20.50050 21.88453 0.961709 0.290812 -1.085599
14.74780 21.43986 22.76550 -2.405949 -1.758766 0.662004
13.50054 21.27652 23.43103 1.143904 0.005031 -1.250552
14.48366 19.33210 21.70915 -2.092611 4.314112 3.519333
13.25823 19.14636 22.28667 -1.462849 0.836185 1.704137
12.74031 20.18294 23.11315 -2.241567 -1.281789 0.925396
10.99401 18.78610 0.92963 0.350803 1.154346 -1.361979
10.87441 18.68323 2.31817 2.346418 1.257526 -2.881871
10.41297 17.56525 2.91910 -0.171442 -0.133645 6.053177
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22.33128 2.86435 19.42045 2.086051 -4.254370 7.602922
4.68776 23.00989 17.49979 -2.361617 -0.592129 4.926218
9.87377 22.61826 19.87133 1.221665 1.116751 -1.041042
8.83636 8.27377 15.78497 6.031180 -9.395410 -2.804655
11.62033 4.27685 17.36020 -2.697760 5.686538 -3.410306
12.78271 4.53300 11.86134 0.252880 1.322803 -0.003678
22.11760 7.05117 15.74697 0.528958 1.511697 -2.177188
3.55138 11.86486 15.20710 -6.960068 -0.829112 -2.560313
22.26795 12.34148 13.24614 6.371287 -2.609856 3.844754
3.29989 17.50325 11.73414 -1.168632 -0.248870 1.721261
2.26380 22.48291 14.54793 1.909463 -1.072857 -0.227884
-----------------------------------------------------------------------------------
total drift: -0.012581 0.004082 -0.004679
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -7080.1733378579 eV
energy without entropy= -7080.2876020340 energy(sigma->0) = -7080.21142592
d Force =-0.8932142E+02[-0.390E+03, 0.212E+03] d Energy =-0.6544195E+02-0.239E+02
d Force = 0.6758392E+02[-0.662E+03, 0.797E+03] d Ewald = 0.5579174E+02 0.118E+02
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 495805545 0 0
maximum distance moved by ions : 0.60E+00
Prediction of Wavefunctions ALPHA=-1.439 BETA= 0.000
Iteration 3( 1) number of electron 3439.9999957 magnetization
Iteration 3( 2) number of electron 3439.9999960 magnetization
Iteration 3( 3) number of electron 3439.9999959 magnetization
Iteration 3( 4) number of electron 3439.9999966 magnetization
Iteration 3( 5) number of electron 3439.9999960 magnetization
Iteration 3( 6) number of electron 3439.9999962 magnetization
Iteration 3( 7) number of electron 3439.9999963 magnetization
Iteration 3( 8) number of electron 3439.9999964 magnetization
Iteration 3( 9) number of electron 3439.9999965 magnetization
Iteration 3( 10) number of electron 3439.9999964 magnetization
Iteration 3( 11) number of electron 3439.9999964 magnetization
Iteration 3( 12) number of electron 3439.9999964 magnetization
Iteration 3( 13) number of electron 3439.9999964 magnetization
Iteration 3( 14) number of electron 3439.9999963 magnetization
Iteration 3( 15) number of electron 3439.9999964 magnetization
Iteration 3( 16) number of electron 3439.9999964 magnetization
Iteration 3( 17) number of electron 3439.9999964 magnetization
Iteration 3( 18) number of electron 3439.9999964 magnetization
Iteration 3( 19) number of electron 3439.9999964 magnetization
Iteration 3( 20) number of electron 3439.9999964 magnetization
Iteration 3( 21) number of electron 3439.9999964 magnetization
Iteration 3( 22) number of electron 3439.9999964 magnetization
Iteration 3( 23) number of electron 3439.9999964 magnetization
Iteration 3( 24) number of electron 3439.9999964 magnetization
Iteration 3( 25) number of electron 3439.9999964 magnetization
Iteration 3( 26) number of electron 3439.9999964 magnetization
Iteration 3( 27) number of electron 3439.9999964 magnetization
Iteration 3( 28) number of electron 3439.9999964 magnetization
Iteration 3( 29) number of electron 3439.9999964 magnetization
Iteration 3( 30) number of electron 3439.9999964 magnetization
Iteration 3( 31) number of electron 3439.9999964 magnetization
Iteration 3( 32) number of electron 3439.9999964 magnetization
Iteration 3( 33) number of electron 3439.9999964 magnetization
Iteration 3( 34) number of electron 3439.9999964 magnetization
Iteration 3( 35) number of electron 3439.9999964 magnetization
Iteration 3( 36) number of electron 3439.9999964 magnetization
Iteration 3( 37) number of electron 3439.9999964 magnetization
Iteration 3( 38) number of electron 3439.9999964 magnetization
Iteration 3( 39) number of electron 3439.9999964 magnetization
Iteration 3( 40) number of electron 3439.9999964 magnetization
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Total 761.7696016 712.7112669 662.0088645 5.1452039 -143.0427445 -126.8010608
in kB 94.5364114 88.4482203 82.1559986 0.6385252 -17.7517555 -15.7361454
external PRESSURE = 88.3802101 kB Pullay stress = 0.0000000 kB
kinetic pressure (ideal gas correction) = 241.59 kB
total pressure = 329.97 kB
Total+kin. 350.850 260.154 378.916 -30.493 -36.752 -90.340
energy-cutoff : 400.00
volume of cell : 12910.26
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
17.06460 6.59656 4.86189 -2.312120 0.398729 -0.074538
16.94801 7.79310 4.09214 -1.820992 1.855124 1.069374
17.81516 8.84143 4.53360 -1.953765 4.578095 -2.535736
17.89004 6.53205 5.98597 0.285789 -2.230966 1.293239
18.67209 7.73772 6.42061 0.634628 -4.366005 0.399120
18.65100 8.86248 5.76198 -4.630889 -3.881835 -4.878536
16.10814 7.75250 2.81345 6.199416 -11.617985 12.471656
16.23484 5.51616 4.30626 -1.208221 0.557175 -1.190233
20.92360 7.35707 7.61875 -0.000958 -2.331530 -0.862133
21.87944 7.69634 6.77245 -6.751704 8.762643 -0.116821
23.02400 7.33904 6.54102 6.674041 -3.591941 2.173165
21.69531 6.74329 8.72173 -0.498713 0.920450 0.932021
23.08417 6.79961 8.80360 -2.093497 0.459593 1.744865
0.36379 6.90066 7.70794 2.405113 0.696777 -1.567125
1.84398 6.69968 7.70748 -1.829933 1.848000 3.926728
2.37486 5.41627 8.38552 -0.410728 0.048142 -0.535187
2.46227 5.31118 9.73463 1.000168 2.455796 4.190501
2.92373 4.23316 10.42064 1.104199 -2.911118 4.084036
2.49098 4.15126 7.81009 -0.009236 0.135305 -3.190499
2.98273 2.95079 8.26065 -1.890102 14.470839 10.648907
3.24442 2.98375 9.69523 -0.565958 1.943044 -1.272281
5.18464 1.62810 10.19015 -0.665166 1.729176 -7.383545
5.74729 0.75950 9.19336 6.475477 3.441603 11.046379
7.07466 0.35150 9.23092 1.482840 -2.093760 -1.704976
6.19800 2.16251 11.08698 4.031579 7.193337 -0.246882
7.54355 1.69165 11.24060 -1.843746 -2.348172 -5.396671
8.06350 0.72865 10.20289 -1.823552 1.645040 0.392883
2.48521 7.88399 8.42843 6.877415 -11.155266 0.508979
2.75278 6.29554 6.83251 0.650059 -3.885759 -2.286247
8.54912 2.00756 12.06417 1.821342 -2.441424 -0.705855
9.40365 0.37277 10.46205 -21.219759 232.862098 27.701222
11.20313 1.23496 12.31357 -1.736391 -6.573771 -0.827583
11.89785 23.45332 12.66968 3.026719 9.727437 1.080135
13.03454 23.45460 13.45197 -0.713707 -1.918892 0.886365
11.96844 2.15834 12.67251 1.161791 8.333072 0.763201
13.14156 2.46459 13.36594 -5.844780 -12.230920 -0.347518
13.66159 1.11958 13.81960 1.825155 4.482169 -0.002353
15.98567 1.78153 14.21509 -3.196114 1.179422 0.949234
16.98001 2.28130 14.98943 2.390163 0.248513 -11.574445
18.18015 2.64043 14.29323 -9.424300 -6.215759 -5.481376
16.06935 1.76454 12.84935 11.985284 3.097707 7.527569
17.23630 2.21731 12.23158 -1.318984 -1.049393 -5.212576
18.38056 2.52250 12.89935 -1.889265 -0.481894 1.758243
19.99619 1.92389 11.28750 2.249304 -1.725587 -4.136786
21.05431 2.08520 10.36065 -3.877964 -5.240513 0.596994
21.36697 1.05003 9.42244 1.887710 0.491810 -1.876285
19.90642 0.71218 10.24167 20.890661 57.987668 18.826940
19.42304 23.36380 10.13783 -38.724857 -62.062723 -6.673462
20.45437 23.43783 9.25597 8.433538 3.866290 -1.722190
0.50595 17.99060 17.59288 2.374730 3.594632 -0.827730
1.88236 18.66307 17.60788 -2.037132 -1.080741 -1.124566
2.05752 19.89797 16.91296 -14.489924 -10.791043 2.254027
22.99548 18.70337 16.81553 -4.576687 -3.486177 2.803916
23.16881 19.90137 16.21338 2.012008 -0.794359 1.333862
0.98004 20.45318 16.28383 -4.518415 -11.780789 5.827867
2.68140 17.81490 18.36855 2.983766 -0.978326 -0.429871
0.62123 16.87657 18.44249 -1.708923 -5.060258 -0.309983
20.85534 19.95351 15.56562 -3.392777 0.327619 -1.464930
20.28589 19.48007 16.72141 0.017825 0.592306 2.090816
18.91740 19.24586 16.77410 7.353067 3.998312 -13.505877
19.94283 20.03545 14.46588 0.060679 -0.662155 4.538365
18.55610 19.73664 14.53676 3.849677 2.382028 4.528931
18.00377 19.35001 15.75521 0.185642 1.475995 -1.905172
16.51278 19.13072 16.00031 -0.302830 -1.061613 -2.731734
15.61969 18.98335 14.74388 -0.309103 -2.190768 -1.403934
15.26731 17.69612 14.15712 0.740410 -1.581480 4.674100
14.33766 17.61456 13.21352 -4.072085 -4.499100 -0.515269
15.04790 20.06877 14.11204 3.147289 2.557482 4.043801
14.07728 19.94180 13.21313 -2.545771 4.962963 -2.474348
13.63011 18.70654 12.82353 -3.761215 -0.431424 -1.996156
11.96153 19.45595 11.06840 -1.673997 -1.137234 -3.156704
12.04232 20.88819 11.05801 0.078221 -0.885372 1.422056
11.89682 21.90419 10.13106 -6.851257 -15.911340 -6.796151
11.41637 19.02004 9.78882 -1.552477 -0.935479 -3.634670
11.04204 20.06048 8.65748 1.249586 -1.911051 1.856340
11.35491 21.41386 8.77995 1.146197 0.101232 2.004175
16.14189 20.26188 16.66032 -0.682217 7.087544 2.477908
16.50462 17.89828 16.72215 -5.839470 4.065790 -3.910510
10.79581 19.59073 7.16389 1.129273 11.289146 6.946286
11.19788 22.21547 7.50993 -2.229810 -13.884341 3.489925
10.46672 21.26346 5.21021 0.222124 0.491667 -0.106869
10.02087 20.23355 4.35558 -1.556070 2.366782 -1.062821
9.62924 20.65116 2.94407 -3.530329 -4.532977 1.362079
10.78762 22.53078 4.63120 -1.973322 -2.926385 -1.239748
10.49353 22.76954 3.30441 3.143434 2.499474 -0.186747
9.81020 21.88135 2.41687 2.079979 -0.186555 4.643230
9.96814 23.40284 0.72786 0.327557 -0.509191 -1.033187
9.91835 1.11555 1.46134 -4.450662 2.301783 3.393391
10.43116 2.34011 1.04943 -4.491608 -2.147075 9.359873
10.57538 0.17818 22.91783 -1.159026 -0.323935 0.212041
11.06018 1.45088 22.62961 1.499699 -0.206400 -3.361442
11.01177 2.59662 23.41127 1.470632 2.057568 -4.088830
12.51125 4.48188 0.48689 0.053961 -2.364429 0.859534
13.09272 3.77557 1.52227 -0.592361 -3.738615 0.636252
14.07815 4.19002 2.35743 -1.089391 5.023855 -4.059125
13.11506 5.72343 0.34086 -3.049195 1.902385 -2.988022
14.00326 6.37030 1.15990 -2.521004 -11.874790 3.118168
14.54981 5.57123 2.19624 1.800152 1.147507 0.978917
12.24883 18.41402 17.62295 -4.183962 -0.364659 -2.034416
12.59799 17.57586 18.77286 -6.047098 0.021201 1.524498
11.46669 16.89856 19.40432 -2.209792 8.238439 -8.318114
10.82741 18.38643 17.02047 6.256553 -0.597813 -1.914941
9.84789 17.67801 17.71025 -1.357090 1.205051 -0.997859
10.12949 17.00797 18.92039 0.333204 0.323495 -0.548060
13.97548 17.79468 19.17851 -8.776610 1.206137 -6.612891
13.48756 19.08644 17.00520 -5.338450 -8.413128 11.003318
8.33706 19.14039 16.38606 2.387637 -4.695112 4.506210
7.53881 19.21737 15.34271 -5.837880 -5.250822 -0.074875
7.57088 20.24763 14.53737 -2.317820 1.931113 -4.962791
9.31675 20.05485 16.51041 -3.551886 -1.822797 -3.677656
9.38016 21.17079 15.76740 5.976151 -0.269103 -1.504404
8.50714 21.27100 14.65840 -1.141344 -2.050325 -3.224766
8.64159 22.40552 13.70882 -1.065668 0.903872 -1.122009
7.39234 23.21100 13.43732 -0.788792 -0.747972 -0.528857
6.41653 22.76054 12.54167 -0.322390 -1.990980 -1.330444
5.23388 23.41156 12.34431 -2.553081 -0.809308 -1.613124
7.07958 0.94851 14.08718 1.497121 1.152020 1.742831
5.98316 1.71500 13.72396 -1.003744 2.882052 2.270425
4.97217 1.24709 12.87933 1.181432 -1.156918 2.296384
2.97386 2.33203 13.61565 1.556065 2.577518 0.757806
1.67522 1.80010 13.64082 0.127686 2.787901 2.903986
0.85243 2.11625 14.76653 24.443248 -0.131236 -43.231030
3.38957 3.37822 14.54585 -0.228753 1.092946 0.364598
2.55202 3.66664 15.74591 1.439640 0.138023 -2.135175
1.27218 2.99384 15.84887 3.439883 4.950427 1.524893
9.16824 21.75562 12.49894 -0.676175 1.186124 1.991438
9.60248 23.27440 14.29184 6.193597 2.523120 4.303807
2.95483 4.67249 16.88737 -17.213821 -15.079639 -3.091137
0.44422 3.62129 17.02646 19.061794 3.023808 -5.705703
1.30280 5.16323 18.96670 -1.693950 -0.927868 -0.842454
2.31730 5.74105 19.62674 -3.315478 1.993006 5.717391
2.02371 6.67955 20.86669 2.302670 -4.782636 -4.139353
0.06315 5.31321 19.58327 -4.038686 -3.545590 -2.243234
23.32998 6.04303 20.71257 -0.272604 0.610219 -0.221818
0.83213 6.81683 21.36249 -2.708249 0.263348 -0.377612
1.51878 8.90840 22.46643 1.228697 -1.034998 0.132158
1.27327 9.99626 21.65542 4.627678 2.950286 2.521495
2.14128 11.13694 21.80136 -2.955742 -0.191489 -1.114667
2.62827 9.03461 23.28192 1.141293 -1.057390 0.725275
3.50692 10.12818 23.32067 0.529963 0.385670 -0.152911
3.31077 11.24503 22.43902 -0.694365 0.031901 1.367098
3.59906 13.52687 21.75837 -1.373126 -0.588540 -0.064823
4.42359 14.43576 21.11620 -7.746028 -1.307500 0.756379
3.84010 15.35538 20.34804 -1.963893 1.486284 -0.626915
2.22864 13.74297 21.47151 -1.523467 -3.849583 4.597654
1.81608 14.50271 20.50686 -2.941842 3.055823 -1.861350
2.56132 15.45524 19.87274 -0.740769 2.423525 -2.355396
20.17120 20.51265 3.83933 0.991073 0.456391 1.477126
21.09684 19.42621 3.86468 -1.050870 1.464193 -1.386556
22.29473 19.65916 3.11481 -12.056343 12.042533 1.368255
20.59554 21.79480 3.41948 4.805551 -4.186969 -1.235736
21.88829 22.06538 2.69293 -3.423641 -3.264078 2.604804
22.70843 20.90648 2.63808 -15.090154 0.529980 7.421697
20.53881 18.17850 4.51938 -3.670825 9.124807 -0.031303
18.82577 20.28401 4.68481 17.295672 -11.612503 -5.214454
21.75104 0.95969 2.72191 0.698477 2.592306 1.532566
20.53073 1.25040 3.30199 -5.961287 -1.686182 -1.428868
19.97190 2.52345 3.53804 12.246241 -1.249180 -1.046528
22.65490 2.17075 2.76369 -15.671207 -0.533413 2.086962
22.05510 3.40803 3.05917 2.725394 -0.696981 -0.671517
20.77679 3.64608 3.35144 -0.108164 -1.167109 -0.702680
20.19657 5.03793 3.51671 2.126901 -2.535932 -1.035962
21.23012 6.07396 3.26255 1.483532 -0.007360 -2.438788
21.20550 7.26876 3.91658 3.543252 1.849245 -0.514664
22.12147 8.34316 3.79150 0.335169 -0.733322 0.019798
22.29205 6.02795 2.39921 -1.082798 -4.050972 -3.080260
23.20190 6.97887 2.18554 -1.869754 2.849187 1.936091
23.04192 8.23121 2.81834 1.882818 0.038252 -0.650233
1.35336 9.70024 3.57417 2.330377 4.260707 1.504627
1.72632 8.93749 4.69241 -2.696865 -3.621009 -2.915222
2.44609 9.30218 5.77762 5.327334 -0.631849 4.232788
2.05701 11.03531 3.63578 0.607492 -1.517682 1.078591
2.95270 11.38428 4.69713 0.211288 -0.281757 2.236489
3.22211 10.53867 5.89191 -3.530022 -0.904218 -3.659159
19.80285 4.90370 4.94437 -2.427703 -5.234722 -1.830280
19.13166 5.01782 2.59147 9.230640 7.380850 -4.840313
3.72749 12.73702 4.94007 -0.179619 -6.107853 2.682407
4.11270 11.06337 6.94250 -4.335417 5.374008 -12.145252
5.42622 13.42463 6.80762 0.533138 -0.986583 0.065251
5.86403 14.54731 6.11864 3.509104 -0.275446 13.339418
6.57859 15.59195 6.79242 -4.264339 -12.283542 8.093661
5.95049 13.27398 8.13149 4.665721 14.043810 -9.529031
6.66005 14.21323 8.79332 4.398926 1.301632 2.564666
7.10722 15.40047 8.06203 -0.926696 -0.052194 1.614372
7.33834 17.58098 9.18512 0.554960 -1.392751 -1.953883
7.71750 18.91114 8.86515 -9.861824 -2.073869 8.837012
6.95483 20.00099 9.28948 0.741741 4.520189 -0.999952
6.20367 17.39914 9.88810 1.362850 4.732064 -0.867318
5.61555 18.56782 10.35136 -2.314728 -2.287509 3.839390
5.80663 19.85115 10.08532 1.207582 2.877757 -1.406856
3.85237 21.22860 9.82606 -1.168143 -0.371004 -0.591346
3.29007 22.40359 9.51109 5.942439 2.662109 4.778654
2.36689 22.84939 8.72448 -1.761013 5.235188 -0.358728
2.97966 20.27118 9.35122 0.954498 2.202739 0.443943
1.94716 20.56741 8.57193 -4.196300 -2.988619 -3.339949
1.59331 21.86401 8.24539 5.546532 -4.954032 5.276287
11.76996 10.60840 10.75776 1.290709 -1.695887 -0.159855
13.07651 9.94041 10.71322 -1.598205 1.036105 0.063437
14.05609 10.54149 11.51515 -10.003062 5.333746 0.092915
11.63187 11.69688 11.63788 -3.408372 -0.581125 -0.964268
12.56715 12.32279 12.45822 -0.529677 -1.207294 -1.709985
13.85271 11.78688 12.23702 -5.662789 -4.316110 -3.229761
13.19487 8.85662 9.63642 -4.343033 2.106939 2.872638
10.79949 9.86024 9.82717 8.403252 -0.055760 1.671658
11.37729 13.33237 14.30986 0.242076 1.127211 1.528898
10.59547 12.24854 14.62542 -1.206503 -1.238340 -6.190899
9.94878 11.98003 15.78362 -3.946737 -2.911808 -1.410472
11.46148 14.26324 15.39081 0.527303 2.658669 -0.720099
10.82638 14.03812 16.64363 -4.633992 -11.545516 -14.393041
9.95504 12.89136 16.75461 1.324111 2.587265 4.583369
9.23095 12.63264 18.12444 0.935756 2.237924 0.427378
7.78721 12.92925 18.07810 1.075201 1.067344 0.483115
6.87255 12.12149 17.53994 3.066785 -2.701703 -1.600598
5.66373 12.25405 17.63619 -5.312705 0.532793 0.340444
7.20018 14.08939 18.68401 -0.735527 -1.715683 -1.263504
5.84849 14.17892 18.68902 -0.075900 1.680746 0.936679
4.95385 13.27520 18.24255 -1.283073 -0.871566 -0.100906
2.89532 14.14055 17.57309 -1.034951 -0.087148 -0.352582
3.52807 15.11470 16.87370 -17.068091 -0.286823 -2.925501
2.78313 16.00871 16.07824 -8.764321 -9.924981 9.025594
1.52114 14.11958 17.39962 -2.604772 -3.782526 3.802572
0.62997 14.86924 16.64498 3.276797 1.292508 -1.167895
1.37974 15.93068 15.89978 -1.728431 -1.066884 1.052702
9.77633 13.65769 19.25979 -9.374753 2.602890 1.179425
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20.44448 16.59498 21.13952 -9.584232 -0.805165 3.209144
11.30291 20.09121 0.29271 2.112980 -2.191019 0.352516
9.09490 14.84571 3.82358 -0.656669 1.842004 -0.209881
9.85107 14.78828 22.37052 0.710484 -1.457143 -6.861552
7.29087 8.87170 0.91564 1.209032 -0.140324 1.719924
10.13456 5.45811 4.53278 1.729515 0.240077 2.665927
2.60708 16.17920 4.17835 5.930412 7.565856 -8.226659
22.44458 13.74480 6.28135 -12.312715 -4.898983 2.104942
3.01005 13.07569 10.13897 -0.446581 0.141655 -1.217470
12.73938 15.18968 9.98405 1.286055 0.036942 -0.656869
14.33667 9.12717 7.43984 0.256384 -1.508530 -3.001985
17.45157 11.95917 10.02627 4.833835 0.806154 2.224565
19.85439 5.33479 8.81538 -7.319899 -1.242092 2.979072
0.58648 4.88583 5.37280 -2.194318 2.028531 0.739497
18.47196 15.67684 22.01951 23.781287 -2.441434 -15.911532
13.91844 15.28230 23.10221 -8.043788 -0.150913 -0.865805
16.33389 15.32387 4.78406 -0.107088 -0.019103 -1.694772
17.04438 23.41876 10.98415 0.133576 0.611540 0.243103
16.53837 22.74539 17.58530 -7.540804 1.373966 8.715365
20.68486 22.60285 15.09574 10.052643 0.450894 -2.306449
21.78329 21.75597 21.82936 -1.765332 -0.164507 -0.949272
20.64525 16.43363 0.20515 1.056916 0.972143 1.291356
19.02558 6.96589 3.88584 -5.375238 -8.471452 2.127568
20.99404 11.32468 3.43552 1.623464 1.835680 1.718297
18.57408 10.57579 21.85715 0.335068 0.366061 -0.294119
4.20229 7.28565 19.93373 -15.190563 -3.912499 2.778299
10.30941 9.14162 19.62948 14.852557 4.220011 11.066947
7.12373 8.71369 15.70707 31.205246 3.866496 20.811911
13.78778 10.71732 14.29219 -0.231032 -0.185769 1.507815
15.13994 15.80601 16.37153 -0.184005 -0.503307 0.320902
12.63136 2.59266 15.07272 0.187997 1.468188 2.898475
15.10579 3.53780 19.10491 3.204876 -2.576112 13.361129
17.90791 6.96335 15.83734 -1.076662 0.668388 -0.718865
15.67413 11.93193 0.27987 -0.644879 -0.090460 -0.856786
9.81054 13.07200 2.99662 -23.555316 12.947404 -0.632904
12.95473 10.17181 4.80168 2.174167 -3.764506 3.874617
7.61771 10.26106 8.79532 14.069447 19.806085 -6.663266
8.38369 4.83283 10.58726 -0.358485 2.545905 1.865306
8.57131 0.37945 16.82553 7.123909 -13.420091 -6.991772
5.54743 3.91932 17.78232 -11.825891 7.924510 0.203333
10.06335 5.80949 20.55315 -0.595870 1.322018 0.352124
19.00484 3.41678 0.61886 -1.213531 -0.886007 -0.076217
1.28015 0.30502 22.96661 3.259845 -2.641438 2.836065
22.35019 2.79295 19.54787 -1.687353 1.965146 -6.891239
4.66607 22.92624 17.66439 -1.875976 -0.843458 -0.406966
9.83972 22.67281 19.83526 3.229754 0.328060 0.805226
8.89028 8.04332 15.66043 -2.527324 1.224164 -0.411609
11.57262 4.38975 17.30636 3.905147 -7.304951 7.031088
12.84110 4.62292 11.87973 -0.582314 -1.555143 -1.188212
22.12411 7.06476 15.70074 1.428519 0.847587 -1.141228
3.42305 11.85499 15.18027 3.074106 1.152130 0.136230
22.37572 12.32137 13.34690 -1.489785 1.271088 -0.648062
3.23386 17.49133 11.78090 -40.370561 -18.087581 -8.285947
2.30017 22.51458 14.53589 0.972852 -1.404946 0.090989
-----------------------------------------------------------------------------------
total drift: 0.003129 0.013356 0.003246
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -6524.7342250406 eV
energy without entropy= -6524.1124251191 energy(sigma->0) = -6524.52695840
d Force = 0.2489579E+04[-0.105E+04, 0.603E+04] d Energy =-0.5554391E+03 0.305E+04
d Force = 0.8632851E+04[-0.158E+04, 0.188E+05] d Ewald = 0.1626926E+04 0.701E+04
--------------------------------------------------------------------------------------------------------
RANDOM_SEED = 495805545 0 0
maximum distance moved by ions : 0.20E+01
Prediction of Wavefunctions ALPHA= 0.481 BETA= 0.551
Iteration 4( 1) number of electron 3440.0000029 magnetization
Iteration 4( 2) number of electron 3440.0000036 magnetization
Iteration 4( 3) number of electron 3440.0000036 magnetization
Iteration 4( 4) number of electron 3440.0000043 magnetization
Iteration 4( 5) number of electron 3440.0000034 magnetization
Iteration 4( 6) number of electron 3440.0000039 magnetization
Iteration 4( 7) number of electron 3440.0000042 magnetization
Iteration 4( 8) number of electron 3440.0000036 magnetization
Iteration 4( 9) number of electron 3440.0000038 magnetization
Iteration 4( 10) number of electron 3440.0000038 magnetization
Iteration 4( 11) number of electron 3440.0000040 magnetization
Iteration 4( 12) number of electron 3440.0000038 magnetization
Iteration 4( 13) number of electron 3440.0000037 magnetization
Iteration 4( 14) number of electron 3440.0000039 magnetization
Iteration 4( 15) number of electron 3440.0000039 magnetization
Iteration 4( 16) number of electron 3440.0000038 magnetization
Iteration 4( 17) number of electron 3440.0000039 magnetization
Iteration 4( 18) number of electron 3440.0000038 magnetization
Iteration 4( 19) number of electron 3440.0000039 magnetization
Iteration 4( 20) number of electron 3440.0000039 magnetization
Iteration 4( 21) number of electron 3440.0000038 magnetization
Iteration 4( 22) number of electron 3440.0000039 magnetization
Iteration 4( 23) number of electron 3440.0000038 magnetization
Iteration 4( 24) number of electron 3440.0000038 magnetization
Iteration 4( 25) number of electron 3440.0000039 magnetization
Iteration 4( 26) number of electron 3440.0000039 magnetization
Iteration 4( 27) number of electron 3440.0000039 magnetization
Iteration 4( 28) number of electron 3440.0000039 magnetization
Iteration 4( 29) number of electron 3440.0000039 magnetization
Iteration 4( 30) number of electron 3440.0000039 magnetization
Iteration 4( 31) number of electron 3440.0000039 magnetization
Iteration 4( 32) number of electron 3440.0000039 magnetization
Iteration 4( 33) number of electron 3440.0000039 magnetization