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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 bcc [2.876956328749657] 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 16:31:12 -951.596966 1.9616 MDMin: 1 16:31:12 -951.990254 0.9248 MDMin: 2 16:31:12 -952.280760 0.3925 MDMin: 3 16:31:13 -952.369878 0.2383 MDMin: 4 16:31:13 -952.419366 0.2067 MDMin: 5 16:31:13 -952.450748 0.2364 MDMin: 6 16:31:13 -952.471205 0.1353 MDMin: 7 16:31:14 -952.483064 0.1141 MDMin: 8 16:31:14 -952.494574 0.0953 MDMin: 9 16:31:15 -952.500503 0.1205 MDMin: 10 16:31:15 -952.507059 0.0702 MDMin: 11 16:31:16 -952.510013 0.0645 MDMin: 12 16:31:16 -952.513011 0.0529 MDMin: 13 16:31:17 -952.513799 0.0631 MDMin: 14 16:31:17 -952.516428 0.0429 MDMin: 15 16:31:18 -952.517402 0.0391 MDMin: 16 16:31:18 -952.518221 0.0323 MDMin: 17 16:31:19 -952.517625 0.0454 MDMin: 18 16:31:20 -952.519287 0.0280 MDMin: 19 16:31:21 -952.519593 0.0271 MDMin: 20 16:31:21 -952.519501 0.0250 MDMin: 21 16:31:22 -952.519950 0.0253 MDMin: 22 16:31:22 -952.520113 0.0240 MDMin: 23 16:31:23 -952.520226 0.0231 MDMin: 24 16:31:24 -952.520287 0.0216 MDMin: 25 16:31:25 -952.520090 0.0264 MDMin: 26 16:31:26 -952.520447 0.0195 MDMin: 27 16:31:26 -952.520470 0.0178 MDMin: 28 16:31:27 -952.520429 0.0179 MDMin: 29 16:31:28 -952.520554 0.0165 MDMin: 30 16:31:29 -952.520575 0.0160 MDMin: 31 16:31:29 -952.520585 0.0153 MDMin: 32 16:31:31 -952.520593 0.0162 MDMin: 33 16:31:32 -952.520624 0.0138 MDMin: 34 16:31:33 -952.520636 0.0135 MDMin: 35 16:31:33 -952.520647 0.0124 MDMin: 36 16:31:33 -952.520656 0.0143 MDMin: 37 16:31:34 -952.520661 0.0116 MDMin: 38 16:31:35 -952.520668 0.0111 MDMin: 39 16:31:36 -952.520676 0.0107 MDMin: 40 16:31:38 -952.520684 0.0123 MDMin: 41 16:31:39 -952.520686 0.0094 MDMin: 42 16:31:41 -952.520691 0.0087 MDMin: 43 16:31:42 -952.520697 0.0083 MDMin: 44 16:31:43 -952.520705 0.0094 MDMin: 45 16:31:45 -952.520707 0.0074 MDMin: 46 16:31:47 -952.520708 0.0067 MDMin: 47 16:31:49 -952.520711 0.0061 MDMin: 48 16:31:51 -952.520714 0.0062 MDMin: 49 16:31:52 -952.520718 0.0067 MDMin: 50 16:31:52 -952.520719 0.0053 MDMin: 51 16:31:53 -952.520721 0.0051 MDMin: 52 16:31:56 -952.520724 0.0049 MDMin: 53 16:31:57 -952.520725 0.0075 MDMin: 54 16:31:58 -952.520728 0.0045 MDMin: 55 16:31:59 -952.520730 0.0044 MDMin: 56 16:32:01 -952.520732 0.0042 MDMin: 57 16:32:03 -952.520733 0.0052 MDMin: 58 16:32:04 -952.520736 0.0039 MDMin: 59 16:32:05 -952.520737 0.0038 MDMin: 60 16:32:06 -952.520738 0.0037 MDMin: 61 16:32:08 -952.520740 0.0040 MDMin: 62 16:32:09 -952.520742 0.0045 MDMin: 63 16:32:10 -952.520744 0.0033 MDMin: 64 16:32:11 -952.520744 0.0033 MDMin: 65 16:32:12 -952.520746 0.0032 MDMin: 66 16:32:13 -952.520748 0.0033 MDMin: 67 16:32:15 -952.520749 0.0030 MDMin: 68 16:32:17 -952.520749 0.0030 MDMin: 69 16:32:18 -952.520750 0.0029 MDMin: 70 16:32:19 -952.520752 0.0029 MDMin: 71 16:32:20 -952.520753 0.0028 MDMin: 72 16:32:21 -952.520754 0.0027 MDMin: 73 16:32:22 -952.520754 0.0026 MDMin: 74 16:32:24 -952.520756 0.0026 MDMin: 75 16:32:25 -952.520757 0.0028 MDMin: 76 16:32:27 -952.520757 0.0025 MDMin: 77 16:32:29 -952.520758 0.0024 MDMin: 78 16:32:30 -952.520760 0.0023 MDMin: 79 16:32:31 -952.520761 0.0027 MDMin: 80 16:32:33 -952.520762 0.0022 MDMin: 81 16:32:34 -952.520763 0.0022 MDMin: 82 16:32:36 -952.520764 0.0022 MDMin: 83 16:32:37 -952.520765 0.0021 MDMin: 84 16:32:38 -952.520766 0.0021 MDMin: 85 16:32:40 -952.520766 0.0020 MDMin: 86 16:32:41 -952.520767 0.0020 MDMin: 87 16:32:43 -952.520769 0.0020 MDMin: 88 16:32:45 -952.520769 0.0029 MDMin: 89 16:32:46 -952.520771 0.0020 MDMin: 90 16:32:48 -952.520771 0.0019 MDMin: 91 16:32:50 -952.520772 0.0020 MDMin: 92 16:32:52 -952.520773 0.0020 MDMin: 93 16:32:54 -952.520774 0.0020 MDMin: 94 16:32:55 -952.520775 0.0020 MDMin: 95 16:32:56 -952.520776 0.0020 MDMin: 96 16:32:57 -952.520776 0.0020 MDMin: 97 16:32:58 -952.520777 0.0020 MDMin: 98 16:33:00 -952.520778 0.0020 MDMin: 99 16:33:01 -952.520778 0.0020 MDMin: 100 16:33:02 -952.520779 0.0020 MDMin: 101 16:33:03 -952.520780 0.0020 MDMin: 102 16:33:04 -952.520780 0.0020 MDMin: 103 16:33:06 -952.520781 0.0020 MDMin: 104 16:33:07 -952.520781 0.0020 MDMin: 105 16:33:08 -952.520782 0.0020 MDMin: 106 16:33:10 -952.520783 0.0020 MDMin: 107 16:33:12 -952.520783 0.0020 MDMin: 108 16:33:13 -952.520784 0.0020 MDMin: 109 16:33:14 -952.520784 0.0020 MDMin: 110 16:33:15 -952.520785 0.0020 MDMin: 111 16:33:16 -952.520785 0.0020 MDMin: 112 16:33:17 -952.520786 0.0020 MDMin: 113 16:33:19 -952.520786 0.0020 MDMin: 114 16:33:21 -952.520787 0.0020 MDMin: 115 16:33:22 -952.520787 0.0020 MDMin: 116 16:33:23 -952.520788 0.0020 MDMin: 117 16:33:24 -952.520788 0.0020 MDMin: 118 16:33:25 -952.520789 0.0020 MDMin: 119 16:33:25 -952.520789 0.0020 MDMin: 120 16:33:26 -952.520790 0.0020 MDMin: 121 16:33:26 -952.520790 0.0020 MDMin: 122 16:33:27 -952.520791 0.0020 MDMin: 123 16:33:29 -952.520791 0.0019 MDMin: 124 16:33:30 -952.520792 0.0019 MDMin: 125 16:33:31 -952.520792 0.0019 MDMin: 126 16:33:32 -952.520792 0.0019 MDMin: 127 16:33:33 -952.520793 0.0019 MDMin: 128 16:33:34 -952.520793 0.0019 MDMin: 129 16:33:36 -952.520794 0.0019 MDMin: 130 16:33:37 -952.520794 0.0019 MDMin: 131 16:33:37 -952.520795 0.0019 MDMin: 132 16:33:38 -952.520795 0.0019 MDMin: 133 16:33:39 -952.520796 0.0019 MDMin: 134 16:33:41 -952.520796 0.0019 MDMin: 135 16:33:41 -952.520796 0.0019 MDMin: 136 16:33:43 -952.520797 0.0018 MDMin: 137 16:33:44 -952.520797 0.0018 MDMin: 138 16:33:45 -952.520798 0.0018 MDMin: 139 16:33:46 -952.520798 0.0018 MDMin: 140 16:33:48 -952.520799 0.0018 MDMin: 141 16:33:50 -952.520799 0.0018 MDMin: 142 16:33:51 -952.520799 0.0018 MDMin: 143 16:33:52 -952.520800 0.0018 MDMin: 144 16:33:54 -952.520800 0.0018 MDMin: 145 16:33:55 -952.520800 0.0018 MDMin: 146 16:33:56 -952.520801 0.0018 MDMin: 147 16:33:57 -952.520801 0.0017 MDMin: 148 16:33:57 -952.520802 0.0017 MDMin: 149 16:33:59 -952.520802 0.0017 MDMin: 150 16:34:00 -952.520802 0.0017 MDMin: 151 16:34:01 -952.520803 0.0017 MDMin: 152 16:34:02 -952.520803 0.0017 MDMin: 153 16:34:03 -952.520803 0.0017 MDMin: 154 16:34:04 -952.520804 0.0017 MDMin: 155 16:34:05 -952.520804 0.0017 MDMin: 156 16:34:06 -952.520804 0.0017 MDMin: 157 16:34:07 -952.520805 0.0016 MDMin: 158 16:34:09 -952.520805 0.0016 MDMin: 159 16:34:10 -952.520806 0.0016 MDMin: 160 16:34:12 -952.520806 0.0016 MDMin: 161 16:34:12 -952.520806 0.0016 MDMin: 162 16:34:13 -952.520806 0.0016 MDMin: 163 16:34:14 -952.520807 0.0016 MDMin: 164 16:34:15 -952.520807 0.0016 MDMin: 165 16:34:17 -952.520808 0.0016 MDMin: 166 16:34:19 -952.520808 0.0016 MDMin: 167 16:34:21 -952.520808 0.0015 MDMin: 168 16:34:23 -952.520808 0.0015 MDMin: 169 16:34:24 -952.520809 0.0015 MDMin: 170 16:34:25 -952.520809 0.0015 MDMin: 171 16:34:26 -952.520809 0.0015 MDMin: 172 16:34:27 -952.520810 0.0015 MDMin: 173 16:34:27 -952.520810 0.0015 MDMin: 174 16:34:29 -952.520810 0.0015 MDMin: 175 16:34:30 -952.520811 0.0015 MDMin: 176 16:34:32 -952.520811 0.0015 MDMin: 177 16:34:33 -952.520811 0.0014 MDMin: 178 16:34:35 -952.520812 0.0014 MDMin: 179 16:34:36 -952.520812 0.0014 MDMin: 180 16:34:37 -952.520812 0.0014 MDMin: 181 16:34:38 -952.520812 0.0014 MDMin: 182 16:34:39 -952.520813 0.0014 MDMin: 183 16:34:40 -952.520813 0.0014 MDMin: 184 16:34:41 -952.520813 0.0014 MDMin: 185 16:34:42 -952.520813 0.0014 MDMin: 186 16:34:43 -952.520814 0.0014 MDMin: 187 16:34:45 -952.520814 0.0014 MDMin: 188 16:34:46 -952.520814 0.0014 MDMin: 189 16:34:47 -952.520815 0.0013 MDMin: 190 16:34:48 -952.520815 0.0013 MDMin: 191 16:34:48 -952.520815 0.0013 MDMin: 192 16:34:49 -952.520815 0.0013 MDMin: 193 16:34:50 -952.520816 0.0013 MDMin: 194 16:34:51 -952.520816 0.0013 MDMin: 195 16:34:52 -952.520816 0.0013 MDMin: 196 16:34:54 -952.520816 0.0013 MDMin: 197 16:34:55 -952.520817 0.0013 MDMin: 198 16:34:56 -952.520817 0.0013 MDMin: 199 16:34:57 -952.520817 0.0013 MDMin: 200 16:34:57 -952.520817 0.0013 [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: 2.754078808001509 Migration Energy: 0.4242763652065378 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:34:59 -1650.178539 1.9737 MDMin: 1 16:35:00 -1650.576149 0.9240 MDMin: 2 16:35:00 -1650.868640 0.3954 MDMin: 3 16:35:01 -1650.957897 0.2359 MDMin: 4 16:35:03 -1651.007557 0.2050 MDMin: 5 16:35:04 -1651.038721 0.2403 MDMin: 6 16:35:05 -1651.059426 0.1325 MDMin: 7 16:35:06 -1651.071548 0.1114 MDMin: 8 16:35:07 -1651.083590 0.0933 MDMin: 9 16:35:08 -1651.090054 0.1192 MDMin: 10 16:35:10 -1651.097163 0.0683 MDMin: 11 16:35:11 -1651.100618 0.0623 MDMin: 12 16:35:12 -1651.104224 0.0520 MDMin: 13 16:35:13 -1651.105459 0.0597 MDMin: 14 16:35:14 -1651.108470 0.0417 MDMin: 15 16:35:15 -1651.109741 0.0383 MDMin: 16 16:35:16 -1651.110870 0.0319 MDMin: 17 16:35:17 -1651.110786 0.0367 MDMin: 18 16:35:18 -1651.112300 0.0276 MDMin: 19 16:35:19 -1651.112817 0.0243 MDMin: 20 16:35:20 -1651.112905 0.0223 MDMin: 21 16:35:21 -1651.113319 0.0193 MDMin: 22 16:35:22 -1651.113598 0.0187 MDMin: 23 16:35:23 -1651.113769 0.0170 MDMin: 24 16:35:24 -1651.113837 0.0144 MDMin: 25 16:35:25 -1651.113759 0.0170 MDMin: 26 16:35:26 -1651.114058 0.0128 MDMin: 27 16:35:28 -1651.114093 0.0129 MDMin: 28 16:35:29 -1651.114077 0.0116 MDMin: 29 16:35:30 -1651.114194 0.0118 MDMin: 30 16:35:31 -1651.114220 0.0112 MDMin: 31 16:35:32 -1651.114222 0.0107 MDMin: 32 16:35:33 -1651.114196 0.0106 MDMin: 33 16:35:34 -1651.114278 0.0102 MDMin: 34 16:35:35 -1651.114292 0.0099 MDMin: 35 16:35:36 -1651.114307 0.0091 MDMin: 36 16:35:37 -1651.114302 0.0145 MDMin: 37 16:35:38 -1651.114322 0.0087 MDMin: 38 16:35:38 -1651.114327 0.0081 MDMin: 39 16:35:39 -1651.114330 0.0080 MDMin: 40 16:35:40 -1651.114325 0.0075 MDMin: 41 16:35:41 -1651.114340 0.0070 MDMin: 42 16:35:43 -1651.114343 0.0067 MDMin: 43 16:35:44 -1651.114342 0.0081 MDMin: 44 16:35:45 -1651.114345 0.0064 MDMin: 45 16:35:46 -1651.114350 0.0059 MDMin: 46 16:35:46 -1651.114353 0.0056 MDMin: 47 16:35:47 -1651.114353 0.0077 MDMin: 48 16:35:49 -1651.114352 0.0055 MDMin: 49 16:35:50 -1651.114358 0.0055 MDMin: 50 16:35:50 -1651.114360 0.0051 MDMin: 51 16:35:51 -1651.114361 0.0046 MDMin: 52 16:35:52 -1651.114361 0.0045 MDMin: 53 16:35:53 -1651.114364 0.0044 MDMin: 54 16:35:54 -1651.114366 0.0043 MDMin: 55 16:35:56 -1651.114366 0.0041 MDMin: 56 16:35:56 -1651.114368 0.0040 MDMin: 57 16:35:57 -1651.114371 0.0040 MDMin: 58 16:35:58 -1651.114372 0.0038 MDMin: 59 16:35:59 -1651.114374 0.0036 MDMin: 60 16:35:59 -1651.114370 0.0041 MDMin: 61 16:36:01 -1651.114377 0.0034 MDMin: 62 16:36:02 -1651.114378 0.0033 MDMin: 63 16:36:03 -1651.114380 0.0032 MDMin: 64 16:36:04 -1651.114382 0.0036 MDMin: 65 16:36:05 -1651.114383 0.0030 MDMin: 66 16:36:06 -1651.114384 0.0029 MDMin: 67 16:36:07 -1651.114385 0.0028 MDMin: 68 16:36:08 -1651.114387 0.0027 MDMin: 69 16:36:09 -1651.114387 0.0026 MDMin: 70 16:36:10 -1651.114388 0.0026 MDMin: 71 16:36:11 -1651.114389 0.0025 MDMin: 72 16:36:12 -1651.114391 0.0024 MDMin: 73 16:36:13 -1651.114392 0.0024 MDMin: 74 16:36:14 -1651.114392 0.0023 MDMin: 75 16:36:14 -1651.114393 0.0022 MDMin: 76 16:36:16 -1651.114395 0.0021 MDMin: 77 16:36:16 -1651.114396 0.0025 MDMin: 78 16:36:18 -1651.114397 0.0020 MDMin: 79 16:36:19 -1651.114398 0.0019 MDMin: 80 16:36:20 -1651.114399 0.0019 MDMin: 81 16:36:20 -1651.114400 0.0018 MDMin: 82 16:36:22 -1651.114401 0.0022 MDMin: 83 16:36:22 -1651.114402 0.0017 MDMin: 84 16:36:22 -1651.114403 0.0017 MDMin: 85 16:36:24 -1651.114404 0.0038 MDMin: 86 16:36:25 -1651.114405 0.0023 MDMin: 87 16:36:26 -1651.114406 0.0022 MDMin: 88 16:36:27 -1651.114406 0.0021 MDMin: 89 16:36:27 -1651.114407 0.0019 MDMin: 90 16:36:28 -1651.114408 0.0017 MDMin: 91 16:36:29 -1651.114409 0.0017 MDMin: 92 16:36:29 -1651.114409 0.0016 MDMin: 93 16:36:30 -1651.114410 0.0015 MDMin: 94 16:36:31 -1651.114411 0.0015 MDMin: 95 16:36:32 -1651.114411 0.0015 MDMin: 96 16:36:33 -1651.114412 0.0015 MDMin: 97 16:36:33 -1651.114412 0.0015 MDMin: 98 16:36:34 -1651.114413 0.0015 MDMin: 99 16:36:35 -1651.114414 0.0016 MDMin: 100 16:36:35 -1651.114414 0.0015 MDMin: 101 16:36:36 -1651.114415 0.0016 MDMin: 102 16:36:37 -1651.114416 0.0016 MDMin: 103 16:36:38 -1651.114417 0.0016 MDMin: 104 16:36:38 -1651.114417 0.0016 MDMin: 105 16:36:39 -1651.114417 0.0016 MDMin: 106 16:36:40 -1651.114418 0.0016 MDMin: 107 16:36:41 -1651.114419 0.0016 MDMin: 108 16:36:42 -1651.114419 0.0016 MDMin: 109 16:36:42 -1651.114420 0.0016 MDMin: 110 16:36:43 -1651.114420 0.0016 MDMin: 111 16:36:43 -1651.114421 0.0016 MDMin: 112 16:36:44 -1651.114421 0.0016 MDMin: 113 16:36:44 -1651.114422 0.0015 MDMin: 114 16:36:44 -1651.114422 0.0015 MDMin: 115 16:36:45 -1651.114423 0.0015 MDMin: 116 16:36:45 -1651.114423 0.0015 MDMin: 117 16:36:46 -1651.114424 0.0015 MDMin: 118 16:36:47 -1651.114424 0.0015 MDMin: 119 16:36:48 -1651.114425 0.0015 MDMin: 120 16:36:49 -1651.114425 0.0015 MDMin: 121 16:36:49 -1651.114426 0.0015 MDMin: 122 16:36:50 -1651.114426 0.0015 MDMin: 123 16:36:50 -1651.114427 0.0015 MDMin: 124 16:36:51 -1651.114427 0.0015 MDMin: 125 16:36:51 -1651.114428 0.0015 MDMin: 126 16:36:52 -1651.114428 0.0015 MDMin: 127 16:36:53 -1651.114429 0.0015 MDMin: 128 16:36:54 -1651.114429 0.0015 MDMin: 129 16:36:55 -1651.114429 0.0015 MDMin: 130 16:36:55 -1651.114430 0.0015 MDMin: 131 16:36:56 -1651.114430 0.0015 MDMin: 132 16:36:57 -1651.114431 0.0015 MDMin: 133 16:36:58 -1651.114431 0.0014 MDMin: 134 16:36:58 -1651.114432 0.0014 MDMin: 135 16:36:59 -1651.114432 0.0014 MDMin: 136 16:37:00 -1651.114433 0.0014 MDMin: 137 16:37:00 -1651.114433 0.0014 MDMin: 138 16:37:01 -1651.114433 0.0014 MDMin: 139 16:37:02 -1651.114434 0.0014 MDMin: 140 16:37:02 -1651.114434 0.0014 MDMin: 141 16:37:03 -1651.114435 0.0014 MDMin: 142 16:37:04 -1651.114435 0.0014 MDMin: 143 16:37:05 -1651.114435 0.0014 MDMin: 144 16:37:06 -1651.114436 0.0014 MDMin: 145 16:37:07 -1651.114436 0.0014 MDMin: 146 16:37:08 -1651.114436 0.0013 MDMin: 147 16:37:08 -1651.114437 0.0013 MDMin: 148 16:37:09 -1651.114437 0.0013 MDMin: 149 16:37:10 -1651.114438 0.0013 MDMin: 150 16:37:10 -1651.114438 0.0013 MDMin: 151 16:37:11 -1651.114438 0.0013 MDMin: 152 16:37:12 -1651.114439 0.0013 MDMin: 153 16:37:12 -1651.114439 0.0013 MDMin: 154 16:37:13 -1651.114440 0.0013 MDMin: 155 16:37:14 -1651.114440 0.0013 MDMin: 156 16:37:15 -1651.114440 0.0013 MDMin: 157 16:37:15 -1651.114441 0.0013 MDMin: 158 16:37:16 -1651.114441 0.0013 MDMin: 159 16:37:16 -1651.114441 0.0012 MDMin: 160 16:37:17 -1651.114442 0.0012 MDMin: 161 16:37:18 -1651.114442 0.0012 MDMin: 162 16:37:19 -1651.114442 0.0012 MDMin: 163 16:37:19 -1651.114443 0.0012 MDMin: 164 16:37:20 -1651.114443 0.0012 MDMin: 165 16:37:20 -1651.114443 0.0012 MDMin: 166 16:37:21 -1651.114444 0.0012 MDMin: 167 16:37:21 -1651.114444 0.0012 MDMin: 168 16:37:22 -1651.114444 0.0012 MDMin: 169 16:37:24 -1651.114445 0.0012 MDMin: 170 16:37:24 -1651.114445 0.0012 MDMin: 171 16:37:25 -1651.114446 0.0011 MDMin: 172 16:37:25 -1651.114446 0.0011 MDMin: 173 16:37:26 -1651.114446 0.0011 MDMin: 174 16:37:26 -1651.114446 0.0011 MDMin: 175 16:37:27 -1651.114447 0.0011 MDMin: 176 16:37:28 -1651.114447 0.0011 MDMin: 177 16:37:29 -1651.114447 0.0011 MDMin: 178 16:37:29 -1651.114447 0.0011 MDMin: 179 16:37:30 -1651.114448 0.0011 MDMin: 180 16:37:30 -1651.114448 0.0011 MDMin: 181 16:37:31 -1651.114448 0.0011 MDMin: 182 16:37:31 -1651.114448 0.0011 MDMin: 183 16:37:32 -1651.114449 0.0011 MDMin: 184 16:37:33 -1651.114449 0.0010 MDMin: 185 16:37:33 -1651.114450 0.0010 MDMin: 186 16:37:34 -1651.114450 0.0010 MDMin: 187 16:37:34 -1651.114451 0.0010 MDMin: 188 16:37:35 -1651.114451 0.0010 MDMin: 189 16:37:36 -1651.114451 0.0010 MDMin: 190 16:37:37 -1651.114451 0.0010 Optimization terminated successfully. Current function value: 1651.112247 Iterations: 15 Function evaluations: 30 Formation Energy: 2.712536425295184 Migration Energy: 0.4137401508887706 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:37:39 -2625.090016 1.9815 MDMin: 1 16:37:40 -2625.490465 0.9236 MDMin: 2 16:37:41 -2625.784073 0.3972 MDMin: 3 16:37:41 -2625.873231 0.2331 MDMin: 4 16:37:42 -2625.922797 0.2030 MDMin: 5 16:37:43 -2625.953612 0.2424 MDMin: 6 16:37:44 -2625.974263 0.1310 MDMin: 7 16:37:44 -2625.986309 0.1095 MDMin: 8 16:37:45 -2625.998449 0.0919 MDMin: 9 16:37:46 -2626.005096 0.1207 MDMin: 10 16:37:47 -2626.012392 0.0672 MDMin: 11 16:37:48 -2626.016124 0.0613 MDMin: 12 16:37:49 -2626.020119 0.0518 MDMin: 13 16:37:49 -2626.021675 0.0690 MDMin: 14 16:37:50 -2626.024980 0.0406 MDMin: 15 16:37:51 -2626.026458 0.0375 MDMin: 16 16:37:51 -2626.027903 0.0331 MDMin: 17 16:37:52 -2626.027965 0.0457 MDMin: 18 16:37:53 -2626.029816 0.0271 MDMin: 19 16:37:54 -2626.030537 0.0244 MDMin: 20 16:37:54 -2626.031418 0.0216 MDMin: 21 16:37:55 -2626.031877 0.0538 MDMin: 22 16:37:55 -2626.032150 0.0174 MDMin: 23 16:37:56 -2626.032228 0.0160 MDMin: 24 16:37:57 -2626.032406 0.0144 MDMin: 25 16:37:58 -2626.032634 0.0136 MDMin: 26 16:37:58 -2626.032825 0.0318 MDMin: 27 16:37:59 -2626.032857 0.0156 MDMin: 28 16:38:00 -2626.032873 0.0098 MDMin: 29 16:38:01 -2626.032918 0.0091 MDMin: 30 16:38:01 -2626.032977 0.0127 MDMin: 31 16:38:02 -2626.033003 0.0175 MDMin: 32 16:38:02 -2626.033011 0.0072 MDMin: 33 16:38:02 -2626.033037 0.0071 MDMin: 34 16:38:04 -2626.033061 0.0120 MDMin: 35 16:38:04 -2626.033070 0.0069 MDMin: 36 16:38:05 -2626.033076 0.0055 MDMin: 37 16:38:05 -2626.033088 0.0053 MDMin: 38 16:38:06 -2626.033105 0.0051 MDMin: 39 16:38:06 -2626.033121 0.0131 MDMin: 40 16:38:07 -2626.033124 0.0044 MDMin: 41 16:38:08 -2626.033127 0.0043 MDMin: 42 16:38:08 -2626.033133 0.0041 MDMin: 43 16:38:09 -2626.033142 0.0039 MDMin: 44 16:38:09 -2626.033151 0.0063 MDMin: 45 16:38:10 -2626.033155 0.0074 MDMin: 46 16:38:10 -2626.033156 0.0036 MDMin: 47 16:38:11 -2626.033160 0.0035 MDMin: 48 16:38:11 -2626.033163 0.0051 MDMin: 49 16:38:12 -2626.033165 0.0034 MDMin: 50 16:38:12 -2626.033166 0.0038 MDMin: 51 16:38:13 -2626.033168 0.0032 MDMin: 52 16:38:14 -2626.033172 0.0033 MDMin: 53 16:38:14 -2626.033173 0.0035 MDMin: 54 16:38:15 -2626.033174 0.0030 MDMin: 55 16:38:16 -2626.033176 0.0029 MDMin: 56 16:38:16 -2626.033179 0.0028 MDMin: 57 16:38:17 -2626.033180 0.0056 MDMin: 58 16:38:18 -2626.033177 0.0071 MDMin: 59 16:38:18 -2626.033186 0.0025 MDMin: 60 16:38:19 -2626.033187 0.0031 MDMin: 61 16:38:19 -2626.033188 0.0029 MDMin: 62 16:38:20 -2626.033191 0.0023 MDMin: 63 16:38:21 -2626.033192 0.0023 MDMin: 64 16:38:21 -2626.033194 0.0022 MDMin: 65 16:38:22 -2626.033195 0.0025 MDMin: 66 16:38:22 -2626.033196 0.0021 MDMin: 67 16:38:23 -2626.033197 0.0020 MDMin: 68 16:38:24 -2626.033198 0.0020 MDMin: 69 16:38:24 -2626.033200 0.0026 MDMin: 70 16:38:25 -2626.033201 0.0019 MDMin: 71 16:38:25 -2626.033202 0.0018 MDMin: 72 16:38:26 -2626.033203 0.0018 MDMin: 73 16:38:26 -2626.033204 0.0018 MDMin: 74 16:38:27 -2626.033205 0.0017 MDMin: 75 16:38:28 -2626.033206 0.0016 MDMin: 76 16:38:28 -2626.033207 0.0016 MDMin: 77 16:38:29 -2626.033208 0.0015 MDMin: 78 16:38:29 -2626.033209 0.0015 MDMin: 79 16:38:30 -2626.033209 0.0015 MDMin: 80 16:38:31 -2626.033210 0.0014 MDMin: 81 16:38:31 -2626.033211 0.0014 MDMin: 82 16:38:32 -2626.033212 0.0013 MDMin: 83 16:38:33 -2626.033213 0.0013 MDMin: 84 16:38:33 -2626.033214 0.0013 MDMin: 85 16:38:34 -2626.033215 0.0013 MDMin: 86 16:38:34 -2626.033216 0.0013 MDMin: 87 16:38:35 -2626.033217 0.0012 MDMin: 88 16:38:36 -2626.033217 0.0012 MDMin: 89 16:38:36 -2626.033218 0.0012 MDMin: 90 16:38:37 -2626.033220 0.0013 MDMin: 91 16:38:37 -2626.033220 0.0012 MDMin: 92 16:38:38 -2626.033221 0.0012 MDMin: 93 16:38:38 -2626.033222 0.0012 MDMin: 94 16:38:39 -2626.033223 0.0012 MDMin: 95 16:38:39 -2626.033223 0.0012 MDMin: 96 16:38:40 -2626.033224 0.0012 MDMin: 97 16:38:41 -2626.033224 0.0012 MDMin: 98 16:38:42 -2626.033225 0.0012 MDMin: 99 16:38:42 -2626.033226 0.0012 MDMin: 100 16:38:43 -2626.033226 0.0012 MDMin: 101 16:38:43 -2626.033227 0.0012 MDMin: 102 16:38:44 -2626.033228 0.0012 MDMin: 103 16:38:44 -2626.033228 0.0012 MDMin: 104 16:38:45 -2626.033229 0.0012 MDMin: 105 16:38:45 -2626.033229 0.0012 MDMin: 106 16:38:46 -2626.033230 0.0012 MDMin: 107 16:38:47 -2626.033231 0.0012 MDMin: 108 16:38:47 -2626.033231 0.0012 MDMin: 109 16:38:47 -2626.033232 0.0012 MDMin: 110 16:38:48 -2626.033233 0.0012 MDMin: 111 16:38:48 -2626.033233 0.0012 MDMin: 112 16:38:49 -2626.033234 0.0012 MDMin: 113 16:38:49 -2626.033234 0.0012 MDMin: 114 16:38:50 -2626.033235 0.0012 MDMin: 115 16:38:51 -2626.033235 0.0012 MDMin: 116 16:38:51 -2626.033236 0.0012 MDMin: 117 16:38:52 -2626.033236 0.0012 MDMin: 118 16:38:52 -2626.033237 0.0012 MDMin: 119 16:38:53 -2626.033238 0.0012 MDMin: 120 16:38:53 -2626.033238 0.0012 MDMin: 121 16:38:54 -2626.033239 0.0011 MDMin: 122 16:38:54 -2626.033239 0.0011 MDMin: 123 16:38:55 -2626.033240 0.0011 MDMin: 124 16:38:55 -2626.033240 0.0011 MDMin: 125 16:38:56 -2626.033241 0.0011 MDMin: 126 16:38:57 -2626.033241 0.0011 MDMin: 127 16:38:57 -2626.033242 0.0011 MDMin: 128 16:38:58 -2626.033242 0.0011 MDMin: 129 16:38:58 -2626.033242 0.0011 MDMin: 130 16:38:59 -2626.033243 0.0011 MDMin: 131 16:38:59 -2626.033243 0.0011 MDMin: 132 16:39:00 -2626.033244 0.0011 MDMin: 133 16:39:00 -2626.033244 0.0011 MDMin: 134 16:39:01 -2626.033245 0.0011 MDMin: 135 16:39:02 -2626.033245 0.0011 MDMin: 136 16:39:02 -2626.033246 0.0011 MDMin: 137 16:39:03 -2626.033246 0.0011 MDMin: 138 16:39:03 -2626.033247 0.0011 MDMin: 139 16:39:04 -2626.033247 0.0010 MDMin: 140 16:39:05 -2626.033247 0.0010 MDMin: 141 16:39:05 -2626.033248 0.0010 MDMin: 142 16:39:06 -2626.033248 0.0010 MDMin: 143 16:39:07 -2626.033249 0.0010 MDMin: 144 16:39:07 -2626.033249 0.0010 MDMin: 145 16:39:08 -2626.033250 0.0010 MDMin: 146 16:39:09 -2626.033250 0.0010 MDMin: 147 16:39:09 -2626.033250 0.0010 Optimization terminated successfully. Current function value: 2626.031050 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6882915266069176 Migration Energy: 0.4068507596912241 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.4242763652065378, 2.754078808001509] [6, 0.4137401508887706, 2.712536425295184] [7, 0.4068507596912241, 2.6882915266069176] [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: [0.4242763652065378, 0.4137401508887706] Fitting Results: (array([0.39926733, 3.12612952]), 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: [0.4137401508887706, 0.4068507596912241] Fitting Results: (array([0.39513337, 4.01906469]), 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: [0.4242763652065378, 0.4137401508887706, 0.4068507596912241] Fitting Results: (array([0.39741409, 3.38531645]), array([6.62852033e-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: [2.754078808001509, 2.712536425295184] Fitting Results: (array([ 2.65547271, 12.3257619 ]), 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: [2.712536425295184, 2.6882915266069176] Fitting Results: (array([ 2.64705611, 14.14374846]), 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: [2.754078808001509, 2.712536425295184, 2.6882915266069176] Fitting Results: (array([ 2.65169957, 12.85345794]), array([2.7476289e-06]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.3951333699379167, 0.0022807152657395857] Vacancy Formation Energy: [2.647056108365457, 0.004643461096347945] FIRE Uncertainty: 0.0 [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" 0.3951333699379167 "source-unit" "eV" "source-std-uncert-value" 0.0022807152657395857 } "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" 2.876956328749657 "source-unit" "angstrom" } "host-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "host-c" { "source-value" 2.876956328749657 "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" 2.647056108365457 "source-unit" "eV" "source-std-uncert-value" 0.004643461096347945 } "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" 2.876956328749657 "source-unit" "angstrom" } "host-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "host-c" { "source-value" 2.876956328749657 "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" -7.676280852136789 "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" 2.876956328749657 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.876956328749657 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.876956328749657 "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" ] } } ]