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: Cr Pair_Morse_Shifted_GirifalcoWeizer_MedCutoff_Cr__MO_245813471114_001 bcc [2.8769563436500003] 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 22:40:33 -951.596777 1.9619 MDMin: 1 22:40:33 -951.989958 0.9251 MDMin: 2 22:40:33 -952.280496 0.3925 MDMin: 3 22:40:34 -952.369679 0.2384 MDMin: 4 22:40:34 -952.419175 0.2069 MDMin: 5 22:40:34 -952.450622 0.2362 MDMin: 6 22:40:34 -952.471101 0.1355 MDMin: 7 22:40:34 -952.482976 0.1143 MDMin: 8 22:40:34 -952.494514 0.0955 MDMin: 9 22:40:34 -952.500464 0.1206 MDMin: 10 22:40:35 -952.507034 0.0703 MDMin: 11 22:40:35 -952.509981 0.0646 MDMin: 12 22:40:35 -952.512988 0.0530 MDMin: 13 22:40:35 -952.513796 0.0631 MDMin: 14 22:40:35 -952.516422 0.0430 MDMin: 15 22:40:35 -952.517374 0.0393 MDMin: 16 22:40:35 -952.518171 0.0325 MDMin: 17 22:40:35 -952.517755 0.0432 MDMin: 18 22:40:35 -952.519247 0.0286 MDMin: 19 22:40:36 -952.519580 0.0278 MDMin: 20 22:40:36 -952.519609 0.0269 MDMin: 21 22:40:36 -952.519832 0.0284 MDMin: 22 22:40:36 -952.520098 0.0245 MDMin: 23 22:40:36 -952.520208 0.0226 MDMin: 24 22:40:36 -952.520195 0.0238 MDMin: 25 22:40:37 -952.520250 0.0209 MDMin: 26 22:40:37 -952.520420 0.0201 MDMin: 27 22:40:37 -952.520474 0.0192 MDMin: 28 22:40:37 -952.520497 0.0173 MDMin: 29 22:40:37 -952.520363 0.0179 MDMin: 30 22:40:37 -952.520581 0.0158 MDMin: 31 22:40:37 -952.520600 0.0146 MDMin: 32 22:40:37 -952.520583 0.0142 MDMin: 33 22:40:38 -952.520614 0.0130 MDMin: 34 22:40:38 -952.520643 0.0128 MDMin: 35 22:40:38 -952.520654 0.0122 MDMin: 36 22:40:38 -952.520668 0.0107 MDMin: 37 22:40:38 -952.520672 0.0109 MDMin: 38 22:40:38 -952.520683 0.0105 MDMin: 39 22:40:39 -952.520688 0.0089 MDMin: 40 22:40:39 -952.520694 0.0087 MDMin: 41 22:40:39 -952.520696 0.0084 MDMin: 42 22:40:39 -952.520701 0.0082 MDMin: 43 22:40:39 -952.520704 0.0070 MDMin: 44 22:40:39 -952.520707 0.0070 MDMin: 45 22:40:39 -952.520711 0.0069 MDMin: 46 22:40:40 -952.520715 0.0080 MDMin: 47 22:40:40 -952.520716 0.0055 MDMin: 48 22:40:40 -952.520718 0.0054 MDMin: 49 22:40:40 -952.520722 0.0050 MDMin: 50 22:40:40 -952.520723 0.0090 MDMin: 51 22:40:41 -952.520727 0.0046 MDMin: 52 22:40:41 -952.520728 0.0046 MDMin: 53 22:40:41 -952.520729 0.0044 MDMin: 54 22:40:41 -952.520732 0.0043 MDMin: 55 22:40:41 -952.520734 0.0048 MDMin: 56 22:40:42 -952.520734 0.0041 MDMin: 57 22:40:42 -952.520736 0.0039 MDMin: 58 22:40:42 -952.520738 0.0038 MDMin: 59 22:40:42 -952.520740 0.0049 MDMin: 60 22:40:42 -952.520740 0.0035 MDMin: 61 22:40:42 -952.520742 0.0035 MDMin: 62 22:40:43 -952.520744 0.0033 MDMin: 63 22:40:43 -952.520746 0.0051 MDMin: 64 22:40:43 -952.520746 0.0031 MDMin: 65 22:40:43 -952.520747 0.0030 MDMin: 66 22:40:43 -952.520749 0.0030 MDMin: 67 22:40:43 -952.520750 0.0039 MDMin: 68 22:40:44 -952.520753 0.0030 MDMin: 69 22:40:44 -952.520753 0.0028 MDMin: 70 22:40:44 -952.520755 0.0027 MDMin: 71 22:40:44 -952.520756 0.0028 MDMin: 72 22:40:44 -952.520757 0.0028 MDMin: 73 22:40:45 -952.520758 0.0025 MDMin: 74 22:40:45 -952.520759 0.0024 MDMin: 75 22:40:45 -952.520760 0.0024 MDMin: 76 22:40:45 -952.520762 0.0025 MDMin: 77 22:40:45 -952.520763 0.0023 MDMin: 78 22:40:45 -952.520763 0.0022 MDMin: 79 22:40:45 -952.520765 0.0021 MDMin: 80 22:40:46 -952.520766 0.0021 MDMin: 81 22:40:46 -952.520767 0.0022 MDMin: 82 22:40:46 -952.520768 0.0020 MDMin: 83 22:40:46 -952.520768 0.0020 MDMin: 84 22:40:46 -952.520769 0.0020 MDMin: 85 22:40:46 -952.520770 0.0020 MDMin: 86 22:40:47 -952.520771 0.0020 MDMin: 87 22:40:47 -952.520772 0.0020 MDMin: 88 22:40:47 -952.520772 0.0019 MDMin: 89 22:40:47 -952.520774 0.0020 MDMin: 90 22:40:47 -952.520775 0.0020 MDMin: 91 22:40:47 -952.520775 0.0020 MDMin: 92 22:40:47 -952.520776 0.0020 MDMin: 93 22:40:48 -952.520777 0.0020 MDMin: 94 22:40:48 -952.520778 0.0020 MDMin: 95 22:40:48 -952.520778 0.0020 MDMin: 96 22:40:48 -952.520779 0.0020 MDMin: 97 22:40:48 -952.520779 0.0020 MDMin: 98 22:40:49 -952.520780 0.0020 MDMin: 99 22:40:49 -952.520781 0.0020 MDMin: 100 22:40:49 -952.520781 0.0020 MDMin: 101 22:40:49 -952.520782 0.0020 MDMin: 102 22:40:49 -952.520782 0.0020 MDMin: 103 22:40:49 -952.520783 0.0020 MDMin: 104 22:40:49 -952.520784 0.0020 MDMin: 105 22:40:50 -952.520784 0.0020 MDMin: 106 22:40:50 -952.520785 0.0020 MDMin: 107 22:40:50 -952.520785 0.0020 MDMin: 108 22:40:50 -952.520786 0.0020 MDMin: 109 22:40:50 -952.520786 0.0020 MDMin: 110 22:40:50 -952.520787 0.0020 MDMin: 111 22:40:50 -952.520787 0.0020 MDMin: 112 22:40:50 -952.520788 0.0020 MDMin: 113 22:40:51 -952.520788 0.0020 MDMin: 114 22:40:51 -952.520789 0.0020 MDMin: 115 22:40:51 -952.520789 0.0020 MDMin: 116 22:40:51 -952.520790 0.0020 MDMin: 117 22:40:51 -952.520790 0.0020 MDMin: 118 22:40:51 -952.520791 0.0020 MDMin: 119 22:40:52 -952.520791 0.0019 MDMin: 120 22:40:52 -952.520792 0.0019 MDMin: 121 22:40:52 -952.520792 0.0019 MDMin: 122 22:40:52 -952.520793 0.0019 MDMin: 123 22:40:52 -952.520793 0.0019 MDMin: 124 22:40:52 -952.520793 0.0019 MDMin: 125 22:40:53 -952.520794 0.0019 MDMin: 126 22:40:53 -952.520794 0.0019 MDMin: 127 22:40:53 -952.520795 0.0019 MDMin: 128 22:40:53 -952.520795 0.0019 MDMin: 129 22:40:53 -952.520796 0.0019 MDMin: 130 22:40:53 -952.520796 0.0019 MDMin: 131 22:40:54 -952.520796 0.0018 MDMin: 132 22:40:54 -952.520797 0.0018 MDMin: 133 22:40:54 -952.520797 0.0018 MDMin: 134 22:40:54 -952.520798 0.0018 MDMin: 135 22:40:54 -952.520798 0.0018 MDMin: 136 22:40:54 -952.520798 0.0018 MDMin: 137 22:40:55 -952.520799 0.0018 MDMin: 138 22:40:55 -952.520799 0.0018 MDMin: 139 22:40:55 -952.520800 0.0018 MDMin: 140 22:40:55 -952.520800 0.0018 MDMin: 141 22:40:55 -952.520800 0.0018 MDMin: 142 22:40:55 -952.520801 0.0018 MDMin: 143 22:40:55 -952.520801 0.0017 MDMin: 144 22:40:55 -952.520802 0.0017 MDMin: 145 22:40:56 -952.520802 0.0017 MDMin: 146 22:40:56 -952.520802 0.0017 MDMin: 147 22:40:56 -952.520803 0.0017 MDMin: 148 22:40:56 -952.520803 0.0017 MDMin: 149 22:40:56 -952.520803 0.0017 MDMin: 150 22:40:56 -952.520804 0.0017 MDMin: 151 22:40:56 -952.520804 0.0017 MDMin: 152 22:40:56 -952.520804 0.0017 MDMin: 153 22:40:57 -952.520805 0.0016 MDMin: 154 22:40:57 -952.520805 0.0016 MDMin: 155 22:40:57 -952.520805 0.0016 MDMin: 156 22:40:57 -952.520806 0.0016 MDMin: 157 22:40:57 -952.520806 0.0016 MDMin: 158 22:40:57 -952.520806 0.0016 MDMin: 159 22:40:57 -952.520807 0.0016 MDMin: 160 22:40:57 -952.520807 0.0016 MDMin: 161 22:40:58 -952.520807 0.0016 MDMin: 162 22:40:58 -952.520808 0.0016 MDMin: 163 22:40:58 -952.520808 0.0015 MDMin: 164 22:40:58 -952.520808 0.0015 MDMin: 165 22:40:58 -952.520809 0.0015 MDMin: 166 22:40:58 -952.520809 0.0015 MDMin: 167 22:40:58 -952.520809 0.0015 MDMin: 168 22:40:58 -952.520810 0.0015 MDMin: 169 22:40:59 -952.520810 0.0015 MDMin: 170 22:40:59 -952.520810 0.0015 MDMin: 171 22:40:59 -952.520811 0.0015 MDMin: 172 22:40:59 -952.520811 0.0015 MDMin: 173 22:40:59 -952.520811 0.0014 MDMin: 174 22:40:59 -952.520811 0.0014 MDMin: 175 22:41:00 -952.520812 0.0014 MDMin: 176 22:41:00 -952.520812 0.0014 MDMin: 177 22:41:00 -952.520812 0.0014 MDMin: 178 22:41:00 -952.520813 0.0014 MDMin: 179 22:41:00 -952.520813 0.0014 MDMin: 180 22:41:00 -952.520813 0.0014 MDMin: 181 22:41:00 -952.520813 0.0014 MDMin: 182 22:41:00 -952.520814 0.0014 MDMin: 183 22:41:00 -952.520814 0.0014 MDMin: 184 22:41:01 -952.520814 0.0014 MDMin: 185 22:41:01 -952.520814 0.0013 MDMin: 186 22:41:01 -952.520815 0.0013 MDMin: 187 22:41:01 -952.520815 0.0013 MDMin: 188 22:41:02 -952.520815 0.0013 MDMin: 189 22:41:02 -952.520816 0.0013 MDMin: 190 22:41:02 -952.520816 0.0013 MDMin: 191 22:41:02 -952.520816 0.0013 MDMin: 192 22:41:02 -952.520816 0.0013 MDMin: 193 22:41:03 -952.520817 0.0013 MDMin: 194 22:41:03 -952.520817 0.0013 MDMin: 195 22:41:03 -952.520817 0.0013 MDMin: 196 22:41:03 -952.520817 0.0013 MDMin: 197 22:41:03 -952.520817 0.0012 MDMin: 198 22:41:03 -952.520818 0.0012 MDMin: 199 22:41:03 -952.520818 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 952.518611 Iterations: 15 Function evaluations: 30 Formation Energy: 2.75407328941 Migration Energy: 0.424281731251 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:41:07 -1650.178770 1.9742 MDMin: 1 22:41:07 -1650.576343 0.9243 MDMin: 2 22:41:07 -1650.868750 0.3953 MDMin: 3 22:41:07 -1650.957954 0.2358 MDMin: 4 22:41:07 -1651.007621 0.2049 MDMin: 5 22:41:08 -1651.038756 0.2405 MDMin: 6 22:41:08 -1651.059466 0.1323 MDMin: 7 22:41:08 -1651.071580 0.1114 MDMin: 8 22:41:08 -1651.083616 0.0933 MDMin: 9 22:41:08 -1651.090063 0.1192 MDMin: 10 22:41:08 -1651.097173 0.0682 MDMin: 11 22:41:09 -1651.100635 0.0622 MDMin: 12 22:41:09 -1651.104239 0.0520 MDMin: 13 22:41:09 -1651.105461 0.0597 MDMin: 14 22:41:09 -1651.108473 0.0418 MDMin: 15 22:41:10 -1651.109763 0.0382 MDMin: 16 22:41:10 -1651.110906 0.0318 MDMin: 17 22:41:10 -1651.110766 0.0373 MDMin: 18 22:41:10 -1651.112320 0.0275 MDMin: 19 22:41:10 -1651.112814 0.0241 MDMin: 20 22:41:11 -1651.112815 0.0234 MDMin: 21 22:41:11 -1651.113397 0.0196 MDMin: 22 22:41:11 -1651.113596 0.0188 MDMin: 23 22:41:11 -1651.113774 0.0169 MDMin: 24 22:41:12 -1651.113889 0.0160 MDMin: 25 22:41:12 -1651.113753 0.0232 MDMin: 26 22:41:12 -1651.114075 0.0131 MDMin: 27 22:41:13 -1651.114095 0.0132 MDMin: 28 22:41:13 -1651.114115 0.0140 MDMin: 29 22:41:13 -1651.114205 0.0119 MDMin: 30 22:41:13 -1651.114234 0.0113 MDMin: 31 22:41:13 -1651.114263 0.0121 MDMin: 32 22:41:13 -1651.114276 0.0145 MDMin: 33 22:41:14 -1651.114288 0.0101 MDMin: 34 22:41:14 -1651.114302 0.0095 MDMin: 35 22:41:14 -1651.114307 0.0095 MDMin: 36 22:41:14 -1651.114316 0.0094 MDMin: 37 22:41:15 -1651.114319 0.0087 MDMin: 38 22:41:15 -1651.114326 0.0083 MDMin: 39 22:41:15 -1651.114332 0.0077 MDMin: 40 22:41:15 -1651.114335 0.0082 MDMin: 41 22:41:15 -1651.114338 0.0073 MDMin: 42 22:41:16 -1651.114342 0.0069 MDMin: 43 22:41:16 -1651.114343 0.0065 MDMin: 44 22:41:16 -1651.114346 0.0082 MDMin: 45 22:41:16 -1651.114348 0.0064 MDMin: 46 22:41:16 -1651.114351 0.0059 MDMin: 47 22:41:17 -1651.114353 0.0055 MDMin: 48 22:41:17 -1651.114356 0.0066 MDMin: 49 22:41:17 -1651.114359 0.0062 MDMin: 50 22:41:17 -1651.114361 0.0055 MDMin: 51 22:41:18 -1651.114362 0.0046 MDMin: 52 22:41:18 -1651.114364 0.0047 MDMin: 53 22:41:18 -1651.114365 0.0044 MDMin: 54 22:41:18 -1651.114366 0.0044 MDMin: 55 22:41:19 -1651.114367 0.0042 MDMin: 56 22:41:19 -1651.114369 0.0042 MDMin: 57 22:41:19 -1651.114370 0.0040 MDMin: 58 22:41:19 -1651.114371 0.0040 MDMin: 59 22:41:20 -1651.114372 0.0038 MDMin: 60 22:41:20 -1651.114374 0.0037 MDMin: 61 22:41:20 -1651.114376 0.0036 MDMin: 62 22:41:20 -1651.114376 0.0035 MDMin: 63 22:41:20 -1651.114377 0.0034 MDMin: 64 22:41:21 -1651.114379 0.0032 MDMin: 65 22:41:21 -1651.114380 0.0039 MDMin: 66 22:41:21 -1651.114383 0.0030 MDMin: 67 22:41:21 -1651.114383 0.0029 MDMin: 68 22:41:22 -1651.114385 0.0029 MDMin: 69 22:41:22 -1651.114386 0.0027 MDMin: 70 22:41:22 -1651.114388 0.0028 MDMin: 71 22:41:22 -1651.114389 0.0025 MDMin: 72 22:41:22 -1651.114390 0.0025 MDMin: 73 22:41:23 -1651.114391 0.0024 MDMin: 74 22:41:23 -1651.114392 0.0023 MDMin: 75 22:41:23 -1651.114393 0.0023 MDMin: 76 22:41:23 -1651.114394 0.0022 MDMin: 77 22:41:23 -1651.114394 0.0022 MDMin: 78 22:41:23 -1651.114396 0.0021 MDMin: 79 22:41:24 -1651.114397 0.0028 MDMin: 80 22:41:24 -1651.114398 0.0020 MDMin: 81 22:41:24 -1651.114398 0.0019 MDMin: 82 22:41:24 -1651.114400 0.0018 MDMin: 83 22:41:24 -1651.114401 0.0022 MDMin: 84 22:41:25 -1651.114402 0.0017 MDMin: 85 22:41:25 -1651.114403 0.0017 MDMin: 86 22:41:25 -1651.114403 0.0039 MDMin: 87 22:41:25 -1651.114405 0.0038 MDMin: 88 22:41:25 -1651.114406 0.0026 MDMin: 89 22:41:26 -1651.114407 0.0020 MDMin: 90 22:41:26 -1651.114407 0.0019 MDMin: 91 22:41:26 -1651.114408 0.0018 MDMin: 92 22:41:26 -1651.114409 0.0017 MDMin: 93 22:41:26 -1651.114410 0.0016 MDMin: 94 22:41:27 -1651.114410 0.0016 MDMin: 95 22:41:27 -1651.114411 0.0015 MDMin: 96 22:41:27 -1651.114412 0.0015 MDMin: 97 22:41:27 -1651.114413 0.0015 MDMin: 98 22:41:28 -1651.114413 0.0015 MDMin: 99 22:41:28 -1651.114414 0.0015 MDMin: 100 22:41:28 -1651.114415 0.0016 MDMin: 101 22:41:28 -1651.114416 0.0015 MDMin: 102 22:41:28 -1651.114416 0.0016 MDMin: 103 22:41:29 -1651.114417 0.0016 MDMin: 104 22:41:29 -1651.114417 0.0016 MDMin: 105 22:41:29 -1651.114418 0.0016 MDMin: 106 22:41:29 -1651.114419 0.0016 MDMin: 107 22:41:30 -1651.114419 0.0016 MDMin: 108 22:41:30 -1651.114420 0.0016 MDMin: 109 22:41:30 -1651.114420 0.0016 MDMin: 110 22:41:30 -1651.114421 0.0016 MDMin: 111 22:41:30 -1651.114421 0.0015 MDMin: 112 22:41:31 -1651.114422 0.0016 MDMin: 113 22:41:31 -1651.114422 0.0015 MDMin: 114 22:41:31 -1651.114423 0.0015 MDMin: 115 22:41:31 -1651.114423 0.0015 MDMin: 116 22:41:32 -1651.114424 0.0015 MDMin: 117 22:41:32 -1651.114424 0.0015 MDMin: 118 22:41:32 -1651.114425 0.0015 MDMin: 119 22:41:32 -1651.114425 0.0015 MDMin: 120 22:41:32 -1651.114426 0.0015 MDMin: 121 22:41:33 -1651.114426 0.0015 MDMin: 122 22:41:33 -1651.114426 0.0015 MDMin: 123 22:41:33 -1651.114427 0.0015 MDMin: 124 22:41:33 -1651.114427 0.0015 MDMin: 125 22:41:34 -1651.114428 0.0015 MDMin: 126 22:41:34 -1651.114428 0.0015 MDMin: 127 22:41:34 -1651.114429 0.0015 MDMin: 128 22:41:34 -1651.114429 0.0015 MDMin: 129 22:41:35 -1651.114430 0.0015 MDMin: 130 22:41:35 -1651.114430 0.0015 MDMin: 131 22:41:35 -1651.114431 0.0015 MDMin: 132 22:41:36 -1651.114431 0.0014 MDMin: 133 22:41:36 -1651.114431 0.0014 MDMin: 134 22:41:36 -1651.114432 0.0014 MDMin: 135 22:41:36 -1651.114432 0.0014 MDMin: 136 22:41:37 -1651.114432 0.0014 MDMin: 137 22:41:37 -1651.114433 0.0014 MDMin: 138 22:41:37 -1651.114433 0.0014 MDMin: 139 22:41:37 -1651.114434 0.0014 MDMin: 140 22:41:37 -1651.114434 0.0014 MDMin: 141 22:41:38 -1651.114435 0.0014 MDMin: 142 22:41:38 -1651.114435 0.0014 MDMin: 143 22:41:38 -1651.114435 0.0014 MDMin: 144 22:41:39 -1651.114436 0.0014 MDMin: 145 22:41:39 -1651.114436 0.0014 MDMin: 146 22:41:39 -1651.114437 0.0013 MDMin: 147 22:41:39 -1651.114437 0.0013 MDMin: 148 22:41:39 -1651.114437 0.0013 MDMin: 149 22:41:40 -1651.114438 0.0013 MDMin: 150 22:41:40 -1651.114438 0.0013 MDMin: 151 22:41:40 -1651.114438 0.0013 MDMin: 152 22:41:40 -1651.114439 0.0013 MDMin: 153 22:41:40 -1651.114439 0.0013 MDMin: 154 22:41:40 -1651.114439 0.0013 MDMin: 155 22:41:41 -1651.114440 0.0013 MDMin: 156 22:41:41 -1651.114440 0.0013 MDMin: 157 22:41:41 -1651.114440 0.0013 MDMin: 158 22:41:41 -1651.114441 0.0012 MDMin: 159 22:41:41 -1651.114441 0.0012 MDMin: 160 22:41:42 -1651.114442 0.0012 MDMin: 161 22:41:42 -1651.114442 0.0012 MDMin: 162 22:41:42 -1651.114442 0.0012 MDMin: 163 22:41:42 -1651.114443 0.0012 MDMin: 164 22:41:42 -1651.114443 0.0012 MDMin: 165 22:41:43 -1651.114443 0.0012 MDMin: 166 22:41:43 -1651.114444 0.0012 MDMin: 167 22:41:43 -1651.114444 0.0012 MDMin: 168 22:41:43 -1651.114444 0.0012 MDMin: 169 22:41:44 -1651.114445 0.0012 MDMin: 170 22:41:44 -1651.114445 0.0011 MDMin: 171 22:41:44 -1651.114445 0.0011 MDMin: 172 22:41:44 -1651.114446 0.0011 MDMin: 173 22:41:44 -1651.114446 0.0011 MDMin: 174 22:41:45 -1651.114446 0.0011 MDMin: 175 22:41:45 -1651.114447 0.0011 MDMin: 176 22:41:45 -1651.114447 0.0011 MDMin: 177 22:41:45 -1651.114447 0.0011 MDMin: 178 22:41:45 -1651.114447 0.0011 MDMin: 179 22:41:45 -1651.114448 0.0011 MDMin: 180 22:41:46 -1651.114448 0.0011 MDMin: 181 22:41:46 -1651.114448 0.0011 MDMin: 182 22:41:46 -1651.114449 0.0011 MDMin: 183 22:41:46 -1651.114449 0.0011 MDMin: 184 22:41:46 -1651.114449 0.0010 MDMin: 185 22:41:47 -1651.114450 0.0010 MDMin: 186 22:41:47 -1651.114450 0.0010 MDMin: 187 22:41:47 -1651.114450 0.0010 MDMin: 188 22:41:47 -1651.114451 0.0010 MDMin: 189 22:41:47 -1651.114451 0.0010 MDMin: 190 22:41:47 -1651.114451 0.0010 Optimization terminated successfully. Current function value: 1651.112247 Iterations: 15 Function evaluations: 30 Formation Energy: 2.71253237004 Migration Energy: 0.413744224853 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:41:51 -2625.090125 1.9831 MDMin: 1 22:41:52 -2625.490692 0.9231 MDMin: 2 22:41:52 -2625.784255 0.3972 MDMin: 3 22:41:52 -2625.873392 0.2330 MDMin: 4 22:41:53 -2625.922983 0.2028 MDMin: 5 22:41:53 -2625.953742 0.2427 MDMin: 6 22:41:53 -2625.974389 0.1309 MDMin: 7 22:41:54 -2625.986440 0.1094 MDMin: 8 22:41:54 -2625.998576 0.0917 MDMin: 9 22:41:54 -2626.005216 0.1196 MDMin: 10 22:41:54 -2626.012510 0.0671 MDMin: 11 22:41:55 -2626.016182 0.0612 MDMin: 12 22:41:55 -2626.020205 0.0517 MDMin: 13 22:41:55 -2626.021679 0.0700 MDMin: 14 22:41:56 -2626.025060 0.0406 MDMin: 15 22:41:56 -2626.026537 0.0374 MDMin: 16 22:41:56 -2626.027953 0.0329 MDMin: 17 22:41:57 -2626.027978 0.0468 MDMin: 18 22:41:57 -2626.029887 0.0269 MDMin: 19 22:41:57 -2626.030612 0.0243 MDMin: 20 22:41:57 -2626.031443 0.0209 MDMin: 21 22:41:58 -2626.031844 0.0564 MDMin: 22 22:41:58 -2626.032182 0.0170 MDMin: 23 22:41:58 -2626.032321 0.0156 MDMin: 24 22:41:58 -2626.032515 0.0173 MDMin: 25 22:41:59 -2626.032630 0.0304 MDMin: 26 22:41:59 -2626.032669 0.0120 MDMin: 27 22:42:00 -2626.032751 0.0121 MDMin: 28 22:42:00 -2626.032851 0.0134 MDMin: 29 22:42:00 -2626.032913 0.0282 MDMin: 30 22:42:01 -2626.032929 0.0089 MDMin: 31 22:42:01 -2626.032969 0.0082 MDMin: 32 22:42:01 -2626.033015 0.0129 MDMin: 33 22:42:02 -2626.033036 0.0169 MDMin: 34 22:42:02 -2626.033043 0.0065 MDMin: 35 22:42:03 -2626.033063 0.0067 MDMin: 36 22:42:03 -2626.033082 0.0120 MDMin: 37 22:42:03 -2626.033090 0.0070 MDMin: 38 22:42:04 -2626.033095 0.0052 MDMin: 39 22:42:04 -2626.033105 0.0050 MDMin: 40 22:42:04 -2626.033120 0.0047 MDMin: 41 22:42:05 -2626.033134 0.0110 MDMin: 42 22:42:05 -2626.033138 0.0046 MDMin: 43 22:42:05 -2626.033140 0.0040 MDMin: 44 22:42:06 -2626.033144 0.0039 MDMin: 45 22:42:06 -2626.033151 0.0038 MDMin: 46 22:42:06 -2626.033156 0.0080 MDMin: 47 22:42:07 -2626.033158 0.0036 MDMin: 48 22:42:07 -2626.033161 0.0035 MDMin: 49 22:42:07 -2626.033166 0.0034 MDMin: 50 22:42:08 -2626.033170 0.0067 MDMin: 51 22:42:08 -2626.033171 0.0032 MDMin: 52 22:42:09 -2626.033173 0.0032 MDMin: 53 22:42:09 -2626.033176 0.0031 MDMin: 54 22:42:10 -2626.033178 0.0043 MDMin: 55 22:42:10 -2626.033179 0.0029 MDMin: 56 22:42:10 -2626.033181 0.0029 MDMin: 57 22:42:11 -2626.033182 0.0028 MDMin: 58 22:42:11 -2626.033185 0.0030 MDMin: 59 22:42:11 -2626.033186 0.0027 MDMin: 60 22:42:12 -2626.033186 0.0026 MDMin: 61 22:42:12 -2626.033188 0.0025 MDMin: 62 22:42:12 -2626.033190 0.0025 MDMin: 63 22:42:13 -2626.033191 0.0024 MDMin: 64 22:42:13 -2626.033192 0.0024 MDMin: 65 22:42:14 -2626.033193 0.0023 MDMin: 66 22:42:14 -2626.033195 0.0022 MDMin: 67 22:42:14 -2626.033197 0.0029 MDMin: 68 22:42:14 -2626.033198 0.0021 MDMin: 69 22:42:15 -2626.033199 0.0021 MDMin: 70 22:42:15 -2626.033200 0.0020 MDMin: 71 22:42:15 -2626.033202 0.0021 MDMin: 72 22:42:16 -2626.033203 0.0019 MDMin: 73 22:42:16 -2626.033203 0.0018 MDMin: 74 22:42:16 -2626.033204 0.0018 MDMin: 75 22:42:16 -2626.033206 0.0018 MDMin: 76 22:42:17 -2626.033207 0.0017 MDMin: 77 22:42:17 -2626.033207 0.0016 MDMin: 78 22:42:17 -2626.033208 0.0016 MDMin: 79 22:42:17 -2626.033209 0.0016 MDMin: 80 22:42:18 -2626.033211 0.0015 MDMin: 81 22:42:18 -2626.033211 0.0015 MDMin: 82 22:42:18 -2626.033212 0.0014 MDMin: 83 22:42:19 -2626.033213 0.0014 MDMin: 84 22:42:19 -2626.033215 0.0019 MDMin: 85 22:42:19 -2626.033216 0.0013 MDMin: 86 22:42:20 -2626.033216 0.0013 MDMin: 87 22:42:20 -2626.033217 0.0013 MDMin: 88 22:42:20 -2626.033218 0.0013 MDMin: 89 22:42:20 -2626.033219 0.0012 MDMin: 90 22:42:21 -2626.033219 0.0012 MDMin: 91 22:42:21 -2626.033220 0.0012 MDMin: 92 22:42:21 -2626.033221 0.0012 MDMin: 93 22:42:22 -2626.033222 0.0012 MDMin: 94 22:42:22 -2626.033223 0.0012 MDMin: 95 22:42:22 -2626.033223 0.0012 MDMin: 96 22:42:22 -2626.033224 0.0012 MDMin: 97 22:42:23 -2626.033225 0.0012 MDMin: 98 22:42:23 -2626.033226 0.0012 MDMin: 99 22:42:23 -2626.033226 0.0012 MDMin: 100 22:42:24 -2626.033227 0.0012 MDMin: 101 22:42:24 -2626.033228 0.0012 MDMin: 102 22:42:24 -2626.033228 0.0012 MDMin: 103 22:42:24 -2626.033229 0.0012 MDMin: 104 22:42:25 -2626.033229 0.0012 MDMin: 105 22:42:25 -2626.033230 0.0012 MDMin: 106 22:42:25 -2626.033231 0.0012 MDMin: 107 22:42:26 -2626.033231 0.0012 MDMin: 108 22:42:26 -2626.033232 0.0012 MDMin: 109 22:42:26 -2626.033232 0.0012 MDMin: 110 22:42:27 -2626.033233 0.0012 MDMin: 111 22:42:27 -2626.033234 0.0012 MDMin: 112 22:42:27 -2626.033234 0.0012 MDMin: 113 22:42:28 -2626.033235 0.0012 MDMin: 114 22:42:28 -2626.033235 0.0012 MDMin: 115 22:42:29 -2626.033236 0.0012 MDMin: 116 22:42:29 -2626.033236 0.0012 MDMin: 117 22:42:29 -2626.033237 0.0012 MDMin: 118 22:42:30 -2626.033237 0.0012 MDMin: 119 22:42:30 -2626.033238 0.0012 MDMin: 120 22:42:30 -2626.033238 0.0012 MDMin: 121 22:42:31 -2626.033239 0.0012 MDMin: 122 22:42:31 -2626.033239 0.0012 MDMin: 123 22:42:31 -2626.033240 0.0012 MDMin: 124 22:42:32 -2626.033240 0.0012 MDMin: 125 22:42:32 -2626.033241 0.0011 MDMin: 126 22:42:32 -2626.033241 0.0011 MDMin: 127 22:42:33 -2626.033242 0.0011 MDMin: 128 22:42:33 -2626.033242 0.0011 MDMin: 129 22:42:33 -2626.033243 0.0011 MDMin: 130 22:42:34 -2626.033243 0.0011 MDMin: 131 22:42:34 -2626.033244 0.0011 MDMin: 132 22:42:34 -2626.033244 0.0011 MDMin: 133 22:42:35 -2626.033245 0.0011 MDMin: 134 22:42:35 -2626.033245 0.0011 MDMin: 135 22:42:35 -2626.033246 0.0011 MDMin: 136 22:42:36 -2626.033246 0.0011 MDMin: 137 22:42:36 -2626.033246 0.0011 MDMin: 138 22:42:37 -2626.033247 0.0011 MDMin: 139 22:42:37 -2626.033247 0.0011 MDMin: 140 22:42:37 -2626.033248 0.0011 MDMin: 141 22:42:38 -2626.033248 0.0010 MDMin: 142 22:42:38 -2626.033249 0.0010 MDMin: 143 22:42:38 -2626.033249 0.0010 MDMin: 144 22:42:39 -2626.033249 0.0010 MDMin: 145 22:42:39 -2626.033250 0.0010 MDMin: 146 22:42:39 -2626.033250 0.0010 MDMin: 147 22:42:40 -2626.033251 0.0010 MDMin: 148 22:42:40 -2626.033251 0.0010 MDMin: 149 22:42:40 -2626.033252 0.0010 Optimization terminated successfully. Current function value: 2626.031050 Iterations: 15 Function evaluations: 30 Formation Energy: 2.68827259052 Migration Energy: 0.406869566894 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.42428173125097146, 2.7540732894099165] [6, 0.41374422485318973, 2.712532370044528] [7, 0.4068695668943292, 2.6882725905211373] [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: [0.42428173125097146, 0.41374422485318973] Fitting Results: (array([0.39926963, 3.12651289]), 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: [0.41374422485318973, 0.4068695668943292] Fitting Results: (array([0.39517724, 4.01046975]), 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: [0.42428173125097146, 0.41374422485318973, 0.4068695668943292] Fitting Results: (array([0.39743502, 3.38309374]), array([6.49589342e-07]), 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: [2.7540732894099165, 2.712532370044528] Fitting Results: (array([ 2.65547067, 12.32532772]), 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: [2.712532370044528, 2.6882725905211373] Fitting Results: (array([ 2.64701186, 14.15242949]), 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: [2.7540732894099165, 2.712532370044528, 2.6882725905211373] Fitting Results: (array([ 2.65167861, 12.85566958]), array([2.77525068e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.39517723524776327, 0.002257943320956311] Vacancy Formation Energy: [2.6470118631427733, 0.004666781739440808] FIRE Uncertainty: 1.90226073755e-05 [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" 0.39517723524776327 "source-unit" "eV" "source-std-uncert-value" 0.002257943320956311 } "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" 2.8769563436500003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8769563436500003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8769563436500003 "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" [ "Cr" ] } } { "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" 2.6470118631427733 "source-unit" "eV" "source-std-uncert-value" 0.004666781739440808 } "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" 2.8769563436500003 "source-unit" "angstrom" } "host-b" { "source-value" 2.8769563436500003 "source-unit" "angstrom" } "host-c" { "source-value" 2.8769563436500003 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.676280852136771 "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" 2.8769563436500003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8769563436500003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8769563436500003 "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" [ "Cr" ] } } ]