Enter the name of the KIM Model you wish to perform calculations for: Enter the name of the species you wish to simulate: Enter the lattice type of the crystal ('bcc', 'diamond', 'fcc', 'hcp', or 'sc'): Enter the lattice constant 'a' in meters: If the lattice type is hcp, enter the lattice constant 'c' in meters (if you are not using hcp as the lattice, simply put any value here, as it will be ignored): Parameters Input: Cs Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Cs__MO_256406354561_001 bcc [6.25258493423] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 22:42:00 -177.271166 0.0922 MDMin: 1 22:42:01 -177.272367 0.0912 MDMin: 2 22:42:01 -177.275870 0.0881 MDMin: 3 22:42:01 -177.281385 0.0831 MDMin: 4 22:42:01 -177.288472 0.0764 MDMin: 5 22:42:01 -177.296602 0.0683 MDMin: 6 22:42:01 -177.305237 0.0593 MDMin: 7 22:42:01 -177.313877 0.0498 MDMin: 8 22:42:02 -177.322169 0.0408 MDMin: 9 22:42:02 -177.329882 0.0326 MDMin: 10 22:42:02 -177.336886 0.0254 MDMin: 11 22:42:02 -177.343189 0.0210 MDMin: 12 22:42:02 -177.348800 0.0176 MDMin: 13 22:42:02 -177.353771 0.0153 MDMin: 14 22:42:02 -177.358148 0.0131 MDMin: 15 22:42:03 -177.361935 0.0114 MDMin: 16 22:42:03 -177.365123 0.0094 MDMin: 17 22:42:03 -177.367763 0.0081 MDMin: 18 22:42:03 -177.369885 0.0066 MDMin: 19 22:42:03 -177.371529 0.0057 MDMin: 20 22:42:03 -177.372701 0.0052 MDMin: 21 22:42:04 -177.373487 0.0046 MDMin: 22 22:42:04 -177.373848 0.0055 MDMin: 23 22:42:04 -177.373925 0.0046 MDMin: 24 22:42:04 -177.373989 0.0042 MDMin: 25 22:42:04 -177.374046 0.0041 MDMin: 26 22:42:04 -177.374098 0.0041 MDMin: 27 22:42:05 -177.374147 0.0041 MDMin: 28 22:42:05 -177.374191 0.0041 MDMin: 29 22:42:05 -177.374233 0.0041 MDMin: 30 22:42:05 -177.374270 0.0041 MDMin: 31 22:42:05 -177.374304 0.0041 MDMin: 32 22:42:05 -177.374334 0.0041 MDMin: 33 22:42:05 -177.374361 0.0041 MDMin: 34 22:42:06 -177.374385 0.0041 MDMin: 35 22:42:06 -177.374407 0.0040 MDMin: 36 22:42:06 -177.374426 0.0040 MDMin: 37 22:42:06 -177.374444 0.0039 MDMin: 38 22:42:06 -177.374459 0.0044 MDMin: 39 22:42:06 -177.374472 0.0041 MDMin: 40 22:42:06 -177.374484 0.0040 MDMin: 41 22:42:07 -177.374493 0.0039 MDMin: 42 22:42:07 -177.374503 0.0041 MDMin: 43 22:42:07 -177.374511 0.0038 MDMin: 44 22:42:07 -177.374522 0.0039 MDMin: 45 22:42:07 -177.374532 0.0036 MDMin: 46 22:42:07 -177.374540 0.0037 MDMin: 47 22:42:08 -177.374548 0.0034 MDMin: 48 22:42:08 -177.374554 0.0036 MDMin: 49 22:42:08 -177.374559 0.0039 MDMin: 50 22:42:08 -177.374563 0.0037 MDMin: 51 22:42:09 -177.374567 0.0035 MDMin: 52 22:42:09 -177.374570 0.0035 MDMin: 53 22:42:09 -177.374573 0.0033 MDMin: 54 22:42:09 -177.374575 0.0033 MDMin: 55 22:42:09 -177.374578 0.0033 MDMin: 56 22:42:09 -177.374580 0.0031 MDMin: 57 22:42:09 -177.374583 0.0030 MDMin: 58 22:42:10 -177.374585 0.0029 MDMin: 59 22:42:10 -177.374587 0.0028 MDMin: 60 22:42:10 -177.374590 0.0027 MDMin: 61 22:42:10 -177.374591 0.0027 MDMin: 62 22:42:10 -177.374594 0.0026 MDMin: 63 22:42:10 -177.374595 0.0026 MDMin: 64 22:42:10 -177.374598 0.0025 MDMin: 65 22:42:10 -177.374599 0.0025 MDMin: 66 22:42:11 -177.374601 0.0024 MDMin: 67 22:42:11 -177.374604 0.0024 MDMin: 68 22:42:11 -177.374606 0.0023 MDMin: 69 22:42:11 -177.374607 0.0023 MDMin: 70 22:42:11 -177.374609 0.0022 MDMin: 71 22:42:12 -177.374611 0.0022 MDMin: 72 22:42:12 -177.374612 0.0022 MDMin: 73 22:42:12 -177.374614 0.0022 MDMin: 74 22:42:12 -177.374615 0.0021 MDMin: 75 22:42:12 -177.374616 0.0021 MDMin: 76 22:42:12 -177.374617 0.0021 MDMin: 77 22:42:13 -177.374618 0.0020 MDMin: 78 22:42:13 -177.374620 0.0020 MDMin: 79 22:42:13 -177.374620 0.0020 MDMin: 80 22:42:13 -177.374621 0.0019 MDMin: 81 22:42:13 -177.374622 0.0019 MDMin: 82 22:42:13 -177.374623 0.0019 MDMin: 83 22:42:14 -177.374623 0.0018 MDMin: 84 22:42:14 -177.374625 0.0018 MDMin: 85 22:42:14 -177.374625 0.0018 MDMin: 86 22:42:14 -177.374626 0.0017 MDMin: 87 22:42:14 -177.374626 0.0017 MDMin: 88 22:42:14 -177.374627 0.0016 MDMin: 89 22:42:14 -177.374627 0.0017 MDMin: 90 22:42:15 -177.374630 0.0018 MDMin: 91 22:42:15 -177.374630 0.0018 MDMin: 92 22:42:15 -177.374631 0.0019 MDMin: 93 22:42:15 -177.374632 0.0020 MDMin: 94 22:42:15 -177.374632 0.0020 MDMin: 95 22:42:15 -177.374633 0.0021 MDMin: 96 22:42:15 -177.374633 0.0022 MDMin: 97 22:42:16 -177.374634 0.0023 MDMin: 98 22:42:16 -177.374634 0.0023 MDMin: 99 22:42:16 -177.374634 0.0024 MDMin: 100 22:42:16 -177.374634 0.0024 MDMin: 101 22:42:16 -177.374635 0.0025 MDMin: 102 22:42:16 -177.374635 0.0025 MDMin: 103 22:42:16 -177.374635 0.0025 MDMin: 104 22:42:17 -177.374635 0.0025 MDMin: 105 22:42:17 -177.374636 0.0025 MDMin: 106 22:42:17 -177.374635 0.0025 MDMin: 107 22:42:17 -177.374636 0.0024 MDMin: 108 22:42:17 -177.374635 0.0025 MDMin: 109 22:42:17 -177.374636 0.0024 MDMin: 110 22:42:17 -177.374636 0.0024 MDMin: 111 22:42:17 -177.374638 0.0023 MDMin: 112 22:42:18 -177.374639 0.0023 MDMin: 113 22:42:18 -177.374640 0.0022 MDMin: 114 22:42:18 -177.374641 0.0021 MDMin: 115 22:42:18 -177.374641 0.0020 MDMin: 116 22:42:18 -177.374642 0.0019 MDMin: 117 22:42:18 -177.374642 0.0019 MDMin: 118 22:42:19 -177.374643 0.0018 MDMin: 119 22:42:19 -177.374643 0.0017 MDMin: 120 22:42:19 -177.374643 0.0016 MDMin: 121 22:42:19 -177.374643 0.0015 MDMin: 122 22:42:19 -177.374643 0.0014 MDMin: 123 22:42:19 -177.374644 0.0014 MDMin: 124 22:42:20 -177.374644 0.0014 MDMin: 125 22:42:20 -177.374644 0.0014 MDMin: 126 22:42:20 -177.374644 0.0014 MDMin: 127 22:42:20 -177.374644 0.0014 MDMin: 128 22:42:20 -177.374644 0.0014 MDMin: 129 22:42:20 -177.374644 0.0014 MDMin: 130 22:42:20 -177.374644 0.0014 MDMin: 131 22:42:20 -177.374644 0.0014 MDMin: 132 22:42:21 -177.374644 0.0014 MDMin: 133 22:42:21 -177.374644 0.0013 MDMin: 134 22:42:21 -177.374644 0.0013 MDMin: 135 22:42:21 -177.374644 0.0013 MDMin: 136 22:42:21 -177.374643 0.0013 MDMin: 137 22:42:21 -177.374643 0.0013 MDMin: 138 22:42:21 -177.374643 0.0013 MDMin: 139 22:42:22 -177.374643 0.0013 MDMin: 140 22:42:22 -177.374643 0.0013 MDMin: 141 22:42:22 -177.374643 0.0013 MDMin: 142 22:42:22 -177.374642 0.0014 MDMin: 143 22:42:22 -177.374642 0.0014 MDMin: 144 22:42:22 -177.374642 0.0014 MDMin: 145 22:42:22 -177.374642 0.0014 MDMin: 146 22:42:23 -177.374642 0.0014 MDMin: 147 22:42:23 -177.374641 0.0014 MDMin: 148 22:42:23 -177.374641 0.0016 MDMin: 149 22:42:23 -177.374641 0.0016 MDMin: 150 22:42:23 -177.374641 0.0016 MDMin: 151 22:42:23 -177.374641 0.0017 MDMin: 152 22:42:23 -177.374640 0.0017 MDMin: 153 22:42:24 -177.374640 0.0018 MDMin: 154 22:42:24 -177.374640 0.0020 MDMin: 155 22:42:24 -177.374640 0.0020 MDMin: 156 22:42:24 -177.374640 0.0022 MDMin: 157 22:42:24 -177.374640 0.0022 MDMin: 158 22:42:24 -177.374639 0.0023 MDMin: 159 22:42:24 -177.374639 0.0024 MDMin: 160 22:42:25 -177.374639 0.0025 MDMin: 161 22:42:25 -177.374639 0.0025 MDMin: 162 22:42:25 -177.374638 0.0026 MDMin: 163 22:42:25 -177.374638 0.0026 MDMin: 164 22:42:25 -177.374638 0.0027 MDMin: 165 22:42:25 -177.374638 0.0028 MDMin: 166 22:42:26 -177.374638 0.0028 MDMin: 167 22:42:26 -177.374638 0.0028 MDMin: 168 22:42:26 -177.374637 0.0029 MDMin: 169 22:42:26 -177.374637 0.0029 MDMin: 170 22:42:26 -177.374637 0.0029 MDMin: 171 22:42:26 -177.374637 0.0029 MDMin: 172 22:42:27 -177.374637 0.0030 MDMin: 173 22:42:27 -177.374637 0.0029 MDMin: 174 22:42:27 -177.374636 0.0029 MDMin: 175 22:42:27 -177.374636 0.0029 MDMin: 176 22:42:27 -177.374636 0.0029 MDMin: 177 22:42:28 -177.374636 0.0028 MDMin: 178 22:42:28 -177.374636 0.0027 MDMin: 179 22:42:28 -177.374636 0.0027 MDMin: 180 22:42:28 -177.374635 0.0026 MDMin: 181 22:42:28 -177.374635 0.0025 MDMin: 182 22:42:29 -177.374635 0.0024 MDMin: 183 22:42:29 -177.374635 0.0023 MDMin: 184 22:42:29 -177.374635 0.0022 MDMin: 185 22:42:29 -177.374635 0.0021 MDMin: 186 22:42:29 -177.374634 0.0020 MDMin: 187 22:42:29 -177.374634 0.0019 MDMin: 188 22:42:30 -177.374634 0.0018 MDMin: 189 22:42:30 -177.374634 0.0016 MDMin: 190 22:42:30 -177.374634 0.0015 MDMin: 191 22:42:30 -177.374634 0.0014 MDMin: 192 22:42:30 -177.374633 0.0013 MDMin: 193 22:42:31 -177.374633 0.0012 MDMin: 194 22:42:31 -177.374633 0.0011 MDMin: 195 22:42:31 -177.374633 0.0010 MDMin: 196 22:42:31 -177.374632 0.0010 MDMin: 197 22:42:31 -177.374632 0.0010 Optimization terminated successfully. Current function value: 177.374510 Iterations: 15 Function evaluations: 30 Formation Energy: 0.376811196192 Migration Energy: 0.00657717989768 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:42:34 -307.203015 0.0924 MDMin: 1 22:42:34 -307.204225 0.0914 MDMin: 2 22:42:35 -307.207755 0.0883 MDMin: 3 22:42:35 -307.213312 0.0832 MDMin: 4 22:42:35 -307.220451 0.0765 MDMin: 5 22:42:36 -307.228633 0.0684 MDMin: 6 22:42:36 -307.237312 0.0594 MDMin: 7 22:42:36 -307.245997 0.0500 MDMin: 8 22:42:36 -307.254308 0.0409 MDMin: 9 22:42:37 -307.262054 0.0324 MDMin: 10 22:42:37 -307.269076 0.0255 MDMin: 11 22:42:37 -307.275390 0.0210 MDMin: 12 22:42:38 -307.281002 0.0171 MDMin: 13 22:42:38 -307.285957 0.0148 MDMin: 14 22:42:38 -307.290279 0.0127 MDMin: 15 22:42:39 -307.294013 0.0107 MDMin: 16 22:42:39 -307.297171 0.0088 MDMin: 17 22:42:39 -307.299736 0.0076 MDMin: 18 22:42:39 -307.301770 0.0064 MDMin: 19 22:42:40 -307.303320 0.0055 MDMin: 20 22:42:40 -307.304470 0.0049 MDMin: 21 22:42:40 -307.305231 0.0043 MDMin: 22 22:42:40 -307.305578 0.0050 MDMin: 23 22:42:41 -307.305660 0.0046 MDMin: 24 22:42:41 -307.305726 0.0042 MDMin: 25 22:42:41 -307.305784 0.0041 MDMin: 26 22:42:42 -307.305839 0.0040 MDMin: 27 22:42:42 -307.305891 0.0039 MDMin: 28 22:42:42 -307.305942 0.0039 MDMin: 29 22:42:42 -307.305989 0.0039 MDMin: 30 22:42:42 -307.306033 0.0039 MDMin: 31 22:42:43 -307.306075 0.0039 MDMin: 32 22:42:43 -307.306114 0.0039 MDMin: 33 22:42:43 -307.306149 0.0038 MDMin: 34 22:42:43 -307.306182 0.0038 MDMin: 35 22:42:44 -307.306212 0.0038 MDMin: 36 22:42:44 -307.306242 0.0038 MDMin: 37 22:42:44 -307.306268 0.0038 MDMin: 38 22:42:44 -307.306291 0.0038 MDMin: 39 22:42:45 -307.306311 0.0038 MDMin: 40 22:42:45 -307.306329 0.0037 MDMin: 41 22:42:45 -307.306345 0.0037 MDMin: 42 22:42:45 -307.306358 0.0041 MDMin: 43 22:42:46 -307.306369 0.0038 MDMin: 44 22:42:46 -307.306378 0.0039 MDMin: 45 22:42:46 -307.306386 0.0037 MDMin: 46 22:42:46 -307.306393 0.0037 MDMin: 47 22:42:47 -307.306399 0.0036 MDMin: 48 22:42:47 -307.306403 0.0036 MDMin: 49 22:42:47 -307.306407 0.0034 MDMin: 50 22:42:47 -307.306410 0.0034 MDMin: 51 22:42:48 -307.306413 0.0032 MDMin: 52 22:42:48 -307.306414 0.0036 MDMin: 53 22:42:48 -307.306416 0.0033 MDMin: 54 22:42:48 -307.306417 0.0033 MDMin: 55 22:42:49 -307.306417 0.0033 MDMin: 56 22:42:49 -307.306418 0.0032 MDMin: 57 22:42:49 -307.306419 0.0031 MDMin: 58 22:42:49 -307.306419 0.0031 MDMin: 59 22:42:50 -307.306420 0.0030 MDMin: 60 22:42:50 -307.306420 0.0029 MDMin: 61 22:42:50 -307.306421 0.0029 MDMin: 62 22:42:50 -307.306421 0.0028 MDMin: 63 22:42:51 -307.306421 0.0032 MDMin: 64 22:42:51 -307.306422 0.0029 MDMin: 65 22:42:51 -307.306422 0.0028 MDMin: 66 22:42:51 -307.306423 0.0026 MDMin: 67 22:42:52 -307.306423 0.0026 MDMin: 68 22:42:52 -307.306423 0.0026 MDMin: 69 22:42:52 -307.306424 0.0025 MDMin: 70 22:42:52 -307.306424 0.0029 MDMin: 71 22:42:53 -307.306424 0.0026 MDMin: 72 22:42:53 -307.306425 0.0026 MDMin: 73 22:42:53 -307.306425 0.0025 MDMin: 74 22:42:54 -307.306425 0.0025 MDMin: 75 22:42:54 -307.306425 0.0024 MDMin: 76 22:42:54 -307.306426 0.0024 MDMin: 77 22:42:54 -307.306426 0.0023 MDMin: 78 22:42:55 -307.306426 0.0023 MDMin: 79 22:42:55 -307.306426 0.0022 MDMin: 80 22:42:55 -307.306426 0.0022 MDMin: 81 22:42:55 -307.306426 0.0022 MDMin: 82 22:42:56 -307.306427 0.0021 MDMin: 83 22:42:56 -307.306427 0.0021 MDMin: 84 22:42:56 -307.306427 0.0021 MDMin: 85 22:42:56 -307.306427 0.0021 MDMin: 86 22:42:57 -307.306427 0.0020 MDMin: 87 22:42:57 -307.306427 0.0020 MDMin: 88 22:42:57 -307.306427 0.0019 MDMin: 89 22:42:58 -307.306427 0.0019 MDMin: 90 22:42:58 -307.306427 0.0019 MDMin: 91 22:42:58 -307.306428 0.0018 MDMin: 92 22:42:58 -307.306427 0.0018 MDMin: 93 22:42:59 -307.306428 0.0019 MDMin: 94 22:42:59 -307.306428 0.0019 MDMin: 95 22:42:59 -307.306428 0.0020 MDMin: 96 22:43:00 -307.306428 0.0019 MDMin: 97 22:43:00 -307.306428 0.0022 MDMin: 98 22:43:00 -307.306428 0.0022 MDMin: 99 22:43:00 -307.306428 0.0023 MDMin: 100 22:43:01 -307.306428 0.0023 MDMin: 101 22:43:01 -307.306428 0.0023 MDMin: 102 22:43:01 -307.306428 0.0023 MDMin: 103 22:43:01 -307.306428 0.0024 MDMin: 104 22:43:02 -307.306428 0.0024 MDMin: 105 22:43:02 -307.306428 0.0024 MDMin: 106 22:43:02 -307.306428 0.0024 MDMin: 107 22:43:02 -307.306428 0.0024 MDMin: 108 22:43:03 -307.306428 0.0024 MDMin: 109 22:43:03 -307.306428 0.0023 MDMin: 110 22:43:03 -307.306428 0.0023 MDMin: 111 22:43:03 -307.306428 0.0023 MDMin: 112 22:43:04 -307.306428 0.0023 MDMin: 113 22:43:04 -307.306428 0.0023 MDMin: 114 22:43:04 -307.306428 0.0023 MDMin: 115 22:43:05 -307.306428 0.0022 MDMin: 116 22:43:05 -307.306428 0.0022 MDMin: 117 22:43:05 -307.306428 0.0021 MDMin: 118 22:43:05 -307.306428 0.0020 MDMin: 119 22:43:06 -307.306428 0.0020 MDMin: 120 22:43:06 -307.306428 0.0019 MDMin: 121 22:43:06 -307.306428 0.0017 MDMin: 122 22:43:07 -307.306428 0.0016 MDMin: 123 22:43:07 -307.306427 0.0015 MDMin: 124 22:43:07 -307.306427 0.0014 MDMin: 125 22:43:08 -307.306427 0.0014 MDMin: 126 22:43:08 -307.306427 0.0014 MDMin: 127 22:43:08 -307.306427 0.0014 MDMin: 128 22:43:09 -307.306427 0.0014 MDMin: 129 22:43:09 -307.306427 0.0014 MDMin: 130 22:43:09 -307.306427 0.0014 MDMin: 131 22:43:09 -307.306426 0.0014 MDMin: 132 22:43:10 -307.306427 0.0014 MDMin: 133 22:43:10 -307.306426 0.0014 MDMin: 134 22:43:10 -307.306426 0.0014 MDMin: 135 22:43:11 -307.306426 0.0014 MDMin: 136 22:43:11 -307.306426 0.0014 MDMin: 137 22:43:11 -307.306426 0.0014 MDMin: 138 22:43:11 -307.306426 0.0014 MDMin: 139 22:43:12 -307.306425 0.0014 MDMin: 140 22:43:12 -307.306425 0.0014 MDMin: 141 22:43:12 -307.306425 0.0013 MDMin: 142 22:43:12 -307.306425 0.0013 MDMin: 143 22:43:13 -307.306424 0.0013 MDMin: 144 22:43:13 -307.306425 0.0013 MDMin: 145 22:43:13 -307.306424 0.0013 MDMin: 146 22:43:13 -307.306424 0.0013 MDMin: 147 22:43:14 -307.306424 0.0013 MDMin: 148 22:43:14 -307.306424 0.0013 MDMin: 149 22:43:14 -307.306423 0.0013 MDMin: 150 22:43:14 -307.306423 0.0013 MDMin: 151 22:43:15 -307.306423 0.0014 MDMin: 152 22:43:15 -307.306423 0.0014 MDMin: 153 22:43:15 -307.306422 0.0015 MDMin: 154 22:43:15 -307.306423 0.0015 MDMin: 155 22:43:16 -307.306422 0.0016 MDMin: 156 22:43:16 -307.306422 0.0016 MDMin: 157 22:43:16 -307.306422 0.0017 MDMin: 158 22:43:16 -307.306422 0.0017 MDMin: 159 22:43:16 -307.306422 0.0018 MDMin: 160 22:43:17 -307.306422 0.0018 MDMin: 161 22:43:17 -307.306421 0.0019 MDMin: 162 22:43:17 -307.306421 0.0018 MDMin: 163 22:43:17 -307.306421 0.0019 MDMin: 164 22:43:18 -307.306421 0.0021 MDMin: 165 22:43:18 -307.306421 0.0022 MDMin: 166 22:43:18 -307.306421 0.0023 MDMin: 167 22:43:18 -307.306420 0.0023 MDMin: 168 22:43:19 -307.306421 0.0024 MDMin: 169 22:43:19 -307.306420 0.0025 MDMin: 170 22:43:19 -307.306420 0.0026 MDMin: 171 22:43:19 -307.306420 0.0026 MDMin: 172 22:43:19 -307.306420 0.0027 MDMin: 173 22:43:20 -307.306420 0.0027 MDMin: 174 22:43:20 -307.306420 0.0028 MDMin: 175 22:43:20 -307.306419 0.0028 MDMin: 176 22:43:20 -307.306420 0.0029 MDMin: 177 22:43:21 -307.306419 0.0029 MDMin: 178 22:43:21 -307.306419 0.0029 MDMin: 179 22:43:21 -307.306419 0.0030 MDMin: 180 22:43:21 -307.306419 0.0030 MDMin: 181 22:43:22 -307.306419 0.0030 MDMin: 182 22:43:22 -307.306419 0.0030 MDMin: 183 22:43:22 -307.306418 0.0029 MDMin: 184 22:43:22 -307.306419 0.0029 MDMin: 185 22:43:23 -307.306418 0.0028 MDMin: 186 22:43:23 -307.306418 0.0029 MDMin: 187 22:43:23 -307.306418 0.0028 MDMin: 188 22:43:23 -307.306418 0.0028 MDMin: 189 22:43:24 -307.306418 0.0027 MDMin: 190 22:43:24 -307.306418 0.0026 MDMin: 191 22:43:24 -307.306417 0.0025 MDMin: 192 22:43:25 -307.306418 0.0023 MDMin: 193 22:43:25 -307.306417 0.0021 MDMin: 194 22:43:25 -307.306417 0.0020 MDMin: 195 22:43:26 -307.306417 0.0020 MDMin: 196 22:43:26 -307.306417 0.0018 MDMin: 197 22:43:26 -307.306417 0.0017 MDMin: 198 22:43:26 -307.306417 0.0016 MDMin: 199 22:43:27 -307.306416 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 307.306302 Iterations: 15 Function evaluations: 30 Formation Energy: 0.372770425565 Migration Energy: 0.00628579225793 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:43:32 -488.532501 0.0923 MDMin: 1 22:43:32 -488.533707 0.0912 MDMin: 2 22:43:33 -488.537224 0.0881 MDMin: 3 22:43:33 -488.542759 0.0831 MDMin: 4 22:43:34 -488.549870 0.0764 MDMin: 5 22:43:34 -488.558020 0.0683 MDMin: 6 22:43:35 -488.566660 0.0593 MDMin: 7 22:43:35 -488.575314 0.0498 MDMin: 8 22:43:36 -488.583598 0.0405 MDMin: 9 22:43:36 -488.591292 0.0322 MDMin: 10 22:43:37 -488.598292 0.0255 MDMin: 11 22:43:38 -488.604587 0.0210 MDMin: 12 22:43:38 -488.610179 0.0170 MDMin: 13 22:43:39 -488.615109 0.0148 MDMin: 14 22:43:40 -488.619423 0.0127 MDMin: 15 22:43:40 -488.623133 0.0107 MDMin: 16 22:43:41 -488.626275 0.0088 MDMin: 17 22:43:41 -488.628852 0.0075 MDMin: 18 22:43:42 -488.630890 0.0063 MDMin: 19 22:43:43 -488.632449 0.0055 MDMin: 20 22:43:43 -488.633612 0.0047 MDMin: 21 22:43:44 -488.634431 0.0045 MDMin: 22 22:43:44 -488.634803 0.0051 MDMin: 23 22:43:45 -488.634909 0.0044 MDMin: 24 22:43:45 -488.634989 0.0042 MDMin: 25 22:43:46 -488.635060 0.0040 MDMin: 26 22:43:46 -488.635129 0.0039 MDMin: 27 22:43:47 -488.635194 0.0039 MDMin: 28 22:43:48 -488.635258 0.0038 MDMin: 29 22:43:48 -488.635318 0.0038 MDMin: 30 22:43:48 -488.635375 0.0038 MDMin: 31 22:43:49 -488.635428 0.0038 MDMin: 32 22:43:49 -488.635478 0.0038 MDMin: 33 22:43:50 -488.635524 0.0037 MDMin: 34 22:43:51 -488.635567 0.0037 MDMin: 35 22:43:51 -488.635607 0.0037 MDMin: 36 22:43:52 -488.635643 0.0037 MDMin: 37 22:43:52 -488.635676 0.0037 MDMin: 38 22:43:53 -488.635705 0.0037 MDMin: 39 22:43:53 -488.635732 0.0037 MDMin: 40 22:43:54 -488.635756 0.0036 MDMin: 41 22:43:54 -488.635777 0.0041 MDMin: 42 22:43:55 -488.635796 0.0039 MDMin: 43 22:43:55 -488.635812 0.0038 MDMin: 44 22:43:55 -488.635826 0.0037 MDMin: 45 22:43:56 -488.635838 0.0037 MDMin: 46 22:43:56 -488.635849 0.0035 MDMin: 47 22:43:57 -488.635858 0.0035 MDMin: 48 22:43:57 -488.635865 0.0033 MDMin: 49 22:43:58 -488.635872 0.0035 MDMin: 50 22:43:58 -488.635877 0.0031 MDMin: 51 22:43:59 -488.635881 0.0036 MDMin: 52 22:43:59 -488.635884 0.0031 MDMin: 53 22:44:00 -488.635887 0.0032 MDMin: 54 22:44:00 -488.635889 0.0031 MDMin: 55 22:44:01 -488.635890 0.0032 MDMin: 56 22:44:01 -488.635892 0.0031 MDMin: 57 22:44:02 -488.635894 0.0031 MDMin: 58 22:44:02 -488.635896 0.0030 MDMin: 59 22:44:03 -488.635897 0.0029 MDMin: 60 22:44:03 -488.635898 0.0028 MDMin: 61 22:44:04 -488.635900 0.0028 MDMin: 62 22:44:04 -488.635901 0.0028 MDMin: 63 22:44:05 -488.635902 0.0027 MDMin: 64 22:44:05 -488.635903 0.0027 MDMin: 65 22:44:05 -488.635904 0.0027 MDMin: 66 22:44:06 -488.635905 0.0026 MDMin: 67 22:44:06 -488.635906 0.0027 MDMin: 68 22:44:07 -488.635907 0.0025 MDMin: 69 22:44:07 -488.635907 0.0025 MDMin: 70 22:44:07 -488.635908 0.0025 MDMin: 71 22:44:08 -488.635909 0.0024 MDMin: 72 22:44:08 -488.635909 0.0024 MDMin: 73 22:44:09 -488.635910 0.0023 MDMin: 74 22:44:09 -488.635910 0.0029 MDMin: 75 22:44:10 -488.635911 0.0025 MDMin: 76 22:44:10 -488.635911 0.0025 MDMin: 77 22:44:11 -488.635912 0.0024 MDMin: 78 22:44:11 -488.635912 0.0024 MDMin: 79 22:44:12 -488.635912 0.0023 MDMin: 80 22:44:12 -488.635912 0.0023 MDMin: 81 22:44:12 -488.635913 0.0022 MDMin: 82 22:44:13 -488.635913 0.0022 MDMin: 83 22:44:13 -488.635913 0.0021 MDMin: 84 22:44:14 -488.635913 0.0021 MDMin: 85 22:44:14 -488.635914 0.0020 MDMin: 86 22:44:15 -488.635914 0.0020 MDMin: 87 22:44:15 -488.635914 0.0019 MDMin: 88 22:44:16 -488.635914 0.0019 MDMin: 89 22:44:16 -488.635914 0.0018 MDMin: 90 22:44:16 -488.635915 0.0019 MDMin: 91 22:44:17 -488.635915 0.0019 MDMin: 92 22:44:17 -488.635915 0.0020 MDMin: 93 22:44:18 -488.635915 0.0020 MDMin: 94 22:44:18 -488.635915 0.0021 MDMin: 95 22:44:19 -488.635915 0.0020 MDMin: 96 22:44:19 -488.635916 0.0022 MDMin: 97 22:44:20 -488.635916 0.0022 MDMin: 98 22:44:20 -488.635916 0.0022 MDMin: 99 22:44:21 -488.635916 0.0023 MDMin: 100 22:44:21 -488.635916 0.0023 MDMin: 101 22:44:22 -488.635916 0.0024 MDMin: 102 22:44:22 -488.635916 0.0024 MDMin: 103 22:44:22 -488.635916 0.0024 MDMin: 104 22:44:23 -488.635916 0.0024 MDMin: 105 22:44:23 -488.635916 0.0024 MDMin: 106 22:44:24 -488.635916 0.0024 MDMin: 107 22:44:24 -488.635916 0.0023 MDMin: 108 22:44:25 -488.635916 0.0023 MDMin: 109 22:44:25 -488.635916 0.0023 MDMin: 110 22:44:26 -488.635916 0.0022 MDMin: 111 22:44:26 -488.635916 0.0023 MDMin: 112 22:44:26 -488.635916 0.0021 MDMin: 113 22:44:27 -488.635916 0.0020 MDMin: 114 22:44:27 -488.635916 0.0019 MDMin: 115 22:44:28 -488.635916 0.0019 MDMin: 116 22:44:28 -488.635916 0.0017 MDMin: 117 22:44:29 -488.635916 0.0016 MDMin: 118 22:44:29 -488.635916 0.0015 MDMin: 119 22:44:30 -488.635916 0.0015 MDMin: 120 22:44:30 -488.635916 0.0014 MDMin: 121 22:44:31 -488.635916 0.0014 MDMin: 122 22:44:31 -488.635916 0.0014 MDMin: 123 22:44:31 -488.635916 0.0014 MDMin: 124 22:44:32 -488.635915 0.0014 MDMin: 125 22:44:32 -488.635916 0.0014 MDMin: 126 22:44:33 -488.635915 0.0014 MDMin: 127 22:44:33 -488.635915 0.0014 MDMin: 128 22:44:34 -488.635915 0.0014 MDMin: 129 22:44:34 -488.635915 0.0014 MDMin: 130 22:44:35 -488.635915 0.0014 MDMin: 131 22:44:35 -488.635915 0.0014 MDMin: 132 22:44:36 -488.635915 0.0014 MDMin: 133 22:44:37 -488.635914 0.0014 MDMin: 134 22:44:37 -488.635914 0.0014 MDMin: 135 22:44:38 -488.635914 0.0014 MDMin: 136 22:44:38 -488.635914 0.0014 MDMin: 137 22:44:38 -488.635914 0.0014 MDMin: 138 22:44:39 -488.635914 0.0013 MDMin: 139 22:44:39 -488.635913 0.0013 MDMin: 140 22:44:40 -488.635913 0.0013 MDMin: 141 22:44:40 -488.635913 0.0013 MDMin: 142 22:44:41 -488.635913 0.0013 MDMin: 143 22:44:41 -488.635913 0.0013 MDMin: 144 22:44:41 -488.635913 0.0013 MDMin: 145 22:44:42 -488.635913 0.0013 MDMin: 146 22:44:42 -488.635912 0.0013 MDMin: 147 22:44:43 -488.635912 0.0013 MDMin: 148 22:44:43 -488.635912 0.0013 MDMin: 149 22:44:44 -488.635912 0.0014 MDMin: 150 22:44:44 -488.635912 0.0014 MDMin: 151 22:44:44 -488.635912 0.0015 MDMin: 152 22:44:45 -488.635911 0.0015 MDMin: 153 22:44:45 -488.635911 0.0015 MDMin: 154 22:44:46 -488.635911 0.0016 MDMin: 155 22:44:46 -488.635911 0.0016 MDMin: 156 22:44:47 -488.635911 0.0017 MDMin: 157 22:44:47 -488.635911 0.0018 MDMin: 158 22:44:48 -488.635911 0.0018 MDMin: 159 22:44:48 -488.635910 0.0019 MDMin: 160 22:44:48 -488.635910 0.0020 MDMin: 161 22:44:49 -488.635910 0.0020 MDMin: 162 22:44:49 -488.635910 0.0020 MDMin: 163 22:44:50 -488.635910 0.0021 MDMin: 164 22:44:50 -488.635910 0.0023 MDMin: 165 22:44:50 -488.635910 0.0024 MDMin: 166 22:44:51 -488.635910 0.0025 MDMin: 167 22:44:51 -488.635910 0.0026 MDMin: 168 22:44:52 -488.635909 0.0026 MDMin: 169 22:44:52 -488.635909 0.0027 MDMin: 170 22:44:53 -488.635909 0.0028 MDMin: 171 22:44:53 -488.635909 0.0028 MDMin: 172 22:44:54 -488.635909 0.0029 MDMin: 173 22:44:54 -488.635909 0.0029 MDMin: 174 22:44:55 -488.635909 0.0030 MDMin: 175 22:44:55 -488.635909 0.0030 MDMin: 176 22:44:56 -488.635908 0.0030 MDMin: 177 22:44:56 -488.635909 0.0030 MDMin: 178 22:44:56 -488.635908 0.0030 MDMin: 179 22:44:57 -488.635908 0.0030 MDMin: 180 22:44:57 -488.635908 0.0029 MDMin: 181 22:44:58 -488.635908 0.0030 MDMin: 182 22:44:58 -488.635908 0.0030 MDMin: 183 22:44:59 -488.635908 0.0029 MDMin: 184 22:44:59 -488.635908 0.0028 MDMin: 185 22:44:59 -488.635908 0.0028 MDMin: 186 22:45:00 -488.635907 0.0026 MDMin: 187 22:45:00 -488.635907 0.0025 MDMin: 188 22:45:01 -488.635907 0.0025 MDMin: 189 22:45:01 -488.635907 0.0023 MDMin: 190 22:45:02 -488.635907 0.0022 MDMin: 191 22:45:02 -488.635907 0.0020 MDMin: 192 22:45:03 -488.635906 0.0019 MDMin: 193 22:45:03 -488.635907 0.0017 MDMin: 194 22:45:04 -488.635906 0.0016 MDMin: 195 22:45:04 -488.635906 0.0015 MDMin: 196 22:45:05 -488.635906 0.0014 MDMin: 197 22:45:05 -488.635906 0.0013 MDMin: 198 22:45:06 -488.635906 0.0012 MDMin: 199 22:45:06 -488.635906 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 488.635789 Iterations: 15 Function evaluations: 30 Formation Energy: 0.3709877919 Migration Energy: 0.00591434625682 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.006577179897675478, 0.3768111961924774] [6, 0.006285792257926914, 0.37277042556473816] [7, 0.005914346256815861, 0.3709877918997222] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.006577179897675478, 0.006285792257926914] Fitting Results: (array([0.00588553, 0.08645567]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.006285792257926914, 0.005914346256815861] Fitting Results: (array([0.0052826 , 0.21669048]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.006577179897675478, 0.006285792257926914, 0.005914346256815861] Fitting Results: (array([0.00561524, 0.12425815]), array([1.41003827e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.3768111961924774, 0.37277042556473816] Fitting Results: (array([0.36721992, 1.19890997]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.37277042556473816, 0.3709877918997222] Fitting Results: (array([0.36795591, 1.03993514]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [0.3768111961924774, 0.37277042556473816, 0.3709877918997222] Fitting Results: (array([0.36754986, 1.1527653 ]), array([2.1010358e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.005282595577760842, 0.0004463582334199619] Vacancy Formation Energy: [0.36795591102063996, 0.00045736436997000134] FIRE Uncertainty: 0.000210488897324 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.005282595577760842 "source-unit" "eV" "source-std-uncert-value" 0.0004463582334199619 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-c" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } } { "property-id" "tag:staff@noreply.openkim.org,2015-07-28:property/monovacancy-neutral-relaxed-formation-potential-energy-crystal-npt" "instance-id" 2 "relaxed-formation-potential-energy" { "source-value" 0.36795591102063996 "source-unit" "eV" "source-std-uncert-value" 0.00045736436997000134 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-c" { "source-value" 6.25258493423 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cs" ] } "reservoir-cohesive-potential-energy" { "source-value" -1.4277742817756747 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 6.25258493423 "source-unit" "angstrom" } "reservoir-b" { "source-value" 6.25258493423 "source-unit" "angstrom" } "reservoir-c" { "source-value" 6.25258493423 "source-unit" "angstrom" } "reservoir-alpha" { "source-value" 90.0 "source-unit" "degree" } "reservoir-beta" { "source-value" 90.0 "source-unit" "degree" } "reservoir-gamma" { "source-value" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cs" ] } } ]