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: Cu Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cu__MO_173787283511_004 fcc [3.6131481304764748] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 11:58:06 -885.828503 3.0655 MDMin: 1 11:58:06 -886.469469 1.7831 MDMin: 2 11:58:07 -886.954492 0.5008 MDMin: 3 11:58:07 -887.055312 0.2549 MDMin: 4 11:58:07 -887.118246 0.1393 MDMin: 5 11:58:07 -887.143659 0.2081 MDMin: 6 11:58:08 -887.163266 0.1097 MDMin: 7 11:58:08 -887.169777 0.0658 MDMin: 8 11:58:08 -887.176799 0.0559 MDMin: 9 11:58:09 -887.184532 0.0601 MDMin: 10 11:58:09 -887.186732 0.1013 MDMin: 11 11:58:10 -887.194088 0.0392 MDMin: 12 11:58:11 -887.196860 0.0382 MDMin: 13 11:58:11 -887.200199 0.0398 MDMin: 14 11:58:12 -887.202182 0.0681 MDMin: 15 11:58:13 -887.205181 0.0468 MDMin: 16 11:58:14 -887.206506 0.0317 MDMin: 17 11:58:14 -887.208226 0.0381 MDMin: 18 11:58:15 -887.210151 0.0892 MDMin: 19 11:58:16 -887.211207 0.0764 MDMin: 20 11:58:16 -887.211813 0.0274 MDMin: 21 11:58:17 -887.213013 0.0276 MDMin: 22 11:58:18 -887.214677 0.0385 MDMin: 23 11:58:19 -887.215944 0.1339 MDMin: 24 11:58:19 -887.216338 0.0232 MDMin: 25 11:58:20 -887.217190 0.0224 MDMin: 26 11:58:21 -887.218450 0.0230 MDMin: 27 11:58:22 -887.219793 0.0498 MDMin: 28 11:58:23 -887.220237 0.0424 MDMin: 29 11:58:24 -887.220408 0.0180 MDMin: 30 11:58:24 -887.220958 0.0190 MDMin: 31 11:58:25 -887.221558 0.0307 MDMin: 32 11:58:26 -887.221902 0.0214 MDMin: 33 11:58:27 -887.222124 0.0159 MDMin: 34 11:58:28 -887.222512 0.0152 MDMin: 35 11:58:28 -887.223023 0.0194 MDMin: 36 11:58:29 -887.223385 0.0252 MDMin: 37 11:58:30 -887.223517 0.0125 MDMin: 38 11:58:30 -887.223808 0.0122 MDMin: 39 11:58:31 -887.224238 0.0122 MDMin: 40 11:58:31 -887.224724 0.0212 MDMin: 41 11:58:32 -887.224930 0.0225 MDMin: 42 11:58:33 -887.224985 0.0111 MDMin: 43 11:58:34 -887.225177 0.0149 MDMin: 44 11:58:35 -887.225301 0.0112 MDMin: 45 11:58:36 -887.225397 0.0097 MDMin: 46 11:58:37 -887.225532 0.0094 MDMin: 47 11:58:37 -887.225689 0.0111 MDMin: 48 11:58:38 -887.225797 0.0113 MDMin: 49 11:58:39 -887.225860 0.0079 MDMin: 50 11:58:41 -887.225957 0.0079 MDMin: 51 11:58:41 -887.226085 0.0083 MDMin: 52 11:58:42 -887.226182 0.0121 MDMin: 53 11:58:42 -887.226221 0.0067 MDMin: 54 11:58:44 -887.226292 0.0068 MDMin: 55 11:58:45 -887.226390 0.0075 MDMin: 56 11:58:46 -887.226469 0.0131 MDMin: 57 11:58:46 -887.226496 0.0058 MDMin: 58 11:58:47 -887.226545 0.0056 MDMin: 59 11:58:48 -887.226618 0.0063 MDMin: 60 11:58:49 -887.226684 0.0126 MDMin: 61 11:58:49 -887.226706 0.0053 MDMin: 62 11:58:50 -887.226734 0.0048 MDMin: 63 11:58:50 -887.226778 0.0051 MDMin: 64 11:58:51 -887.226824 0.0083 MDMin: 65 11:58:52 -887.226847 0.0060 MDMin: 66 11:58:53 -887.226861 0.0040 MDMin: 67 11:58:53 -887.226890 0.0037 MDMin: 68 11:58:54 -887.226931 0.0041 MDMin: 69 11:58:55 -887.226970 0.0085 MDMin: 70 11:58:56 -887.226981 0.0036 MDMin: 71 11:58:56 -887.226993 0.0031 MDMin: 72 11:58:57 -887.227014 0.0032 MDMin: 73 11:58:58 -887.227040 0.0042 MDMin: 74 11:58:59 -887.227055 0.0054 MDMin: 75 11:59:00 -887.227061 0.0028 MDMin: 76 11:59:01 -887.227076 0.0026 MDMin: 77 11:59:02 -887.227096 0.0030 MDMin: 78 11:59:02 -887.227111 0.0053 MDMin: 79 11:59:03 -887.227116 0.0022 MDMin: 80 11:59:04 -887.227127 0.0022 MDMin: 81 11:59:05 -887.227143 0.0022 MDMin: 82 11:59:06 -887.227159 0.0048 MDMin: 83 11:59:06 -887.227163 0.0022 MDMin: 84 11:59:07 -887.227167 0.0017 MDMin: 85 11:59:08 -887.227174 0.0016 MDMin: 86 11:59:09 -887.227185 0.0017 MDMin: 87 11:59:10 -887.227198 0.0023 MDMin: 88 11:59:11 -887.227205 0.0032 MDMin: 89 11:59:12 -887.227207 0.0018 MDMin: 90 11:59:13 -887.227213 0.0018 MDMin: 91 11:59:14 -887.227216 0.0022 MDMin: 92 11:59:15 -887.227219 0.0016 MDMin: 93 11:59:16 -887.227223 0.0024 MDMin: 94 11:59:16 -887.227227 0.0027 MDMin: 95 11:59:17 -887.227231 0.0013 MDMin: 96 11:59:18 -887.227233 0.0020 MDMin: 97 11:59:19 -887.227237 0.0020 MDMin: 98 11:59:20 -887.227240 0.0024 MDMin: 99 11:59:20 -887.227244 0.0012 MDMin: 100 11:59:21 -887.227245 0.0019 MDMin: 101 11:59:21 -887.227248 0.0018 MDMin: 102 11:59:22 -887.227251 0.0022 MDMin: 103 11:59:23 -887.227253 0.0022 MDMin: 104 11:59:23 -887.227256 0.0009 Optimization terminated successfully. Current function value: 887.222415 Iterations: 15 Function evaluations: 30 Formation Energy: 3.1832531371317145 Migration Energy: 0.7594123865433176 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:59:30 -1738.552166 3.0656 MDMin: 1 11:59:31 -1739.193285 1.7824 MDMin: 2 11:59:32 -1739.677992 0.4996 MDMin: 3 11:59:33 -1739.778594 0.2534 MDMin: 4 11:59:34 -1739.841558 0.1374 MDMin: 5 11:59:35 -1739.867094 0.2021 MDMin: 6 11:59:36 -1739.886110 0.1123 MDMin: 7 11:59:38 -1739.892125 0.0659 MDMin: 8 11:59:39 -1739.898461 0.0564 MDMin: 9 11:59:40 -1739.904930 0.0632 MDMin: 10 11:59:41 -1739.906612 0.1015 MDMin: 11 11:59:42 -1739.913059 0.0368 MDMin: 12 11:59:43 -1739.915710 0.0366 MDMin: 13 11:59:44 -1739.918977 0.0403 MDMin: 14 11:59:45 -1739.921059 0.0752 MDMin: 15 11:59:46 -1739.923206 0.0346 MDMin: 16 11:59:46 -1739.924443 0.0314 MDMin: 17 11:59:47 -1739.926122 0.0397 MDMin: 18 11:59:48 -1739.927618 0.0531 MDMin: 19 11:59:49 -1739.928396 0.0330 MDMin: 20 11:59:51 -1739.929252 0.0262 MDMin: 21 11:59:52 -1739.930443 0.0327 MDMin: 22 11:59:53 -1739.931611 0.0454 MDMin: 23 11:59:54 -1739.932299 0.0272 MDMin: 24 11:59:55 -1739.932915 0.0230 MDMin: 25 11:59:55 -1739.933797 0.0228 MDMin: 26 11:59:56 -1739.934761 0.0326 MDMin: 27 11:59:57 -1739.935376 0.0237 MDMin: 28 11:59:58 -1739.935809 0.0188 MDMin: 29 11:59:59 -1739.936474 0.0194 MDMin: 30 12:00:01 -1739.937292 0.0252 MDMin: 31 12:00:01 -1739.937855 0.0278 MDMin: 32 12:00:02 -1739.938167 0.0172 MDMin: 33 12:00:03 -1739.938700 0.0168 MDMin: 34 12:00:04 -1739.939434 0.0191 MDMin: 35 12:00:05 -1739.940007 0.0317 MDMin: 36 12:00:06 -1739.940244 0.0154 MDMin: 37 12:00:07 -1739.940660 0.0148 MDMin: 38 12:00:09 -1739.941271 0.0153 MDMin: 39 12:00:10 -1739.941822 0.0308 MDMin: 40 12:00:11 -1739.942030 0.0138 MDMin: 41 12:00:11 -1739.942296 0.0131 MDMin: 42 12:00:12 -1739.942710 0.0132 MDMin: 43 12:00:13 -1739.943146 0.0233 MDMin: 44 12:00:14 -1739.943365 0.0160 MDMin: 45 12:00:15 -1739.943525 0.0118 MDMin: 46 12:00:16 -1739.943817 0.0117 MDMin: 47 12:00:16 -1739.944216 0.0143 MDMin: 48 12:00:17 -1739.944525 0.0244 MDMin: 49 12:00:18 -1739.944633 0.0104 MDMin: 50 12:00:18 -1739.944853 0.0102 MDMin: 51 12:00:20 -1739.945185 0.0100 MDMin: 52 12:00:20 -1739.945546 0.0202 MDMin: 53 12:00:21 -1739.945681 0.0161 MDMin: 54 12:00:22 -1739.945733 0.0088 MDMin: 55 12:00:23 -1739.945899 0.0088 MDMin: 56 12:00:24 -1739.946097 0.0127 MDMin: 57 12:00:25 -1739.946228 0.0136 MDMin: 58 12:00:26 -1739.946301 0.0078 MDMin: 59 12:00:26 -1739.946430 0.0077 MDMin: 60 12:00:27 -1739.946611 0.0088 MDMin: 61 12:00:28 -1739.946763 0.0157 MDMin: 62 12:00:29 -1739.946819 0.0071 MDMin: 63 12:00:30 -1739.946909 0.0068 MDMin: 64 12:00:31 -1739.947043 0.0075 MDMin: 65 12:00:32 -1739.947172 0.0124 MDMin: 66 12:00:33 -1739.947226 0.0070 MDMin: 67 12:00:33 -1739.947278 0.0062 MDMin: 68 12:00:34 -1739.947365 0.0063 MDMin: 69 12:00:35 -1739.947473 0.0079 MDMin: 70 12:00:36 -1739.947541 0.0099 MDMin: 71 12:00:36 -1739.947571 0.0054 MDMin: 72 12:00:37 -1739.947639 0.0052 MDMin: 73 12:00:38 -1739.947740 0.0052 MDMin: 74 12:00:39 -1739.947864 0.0071 MDMin: 75 12:00:40 -1739.947933 0.0144 MDMin: 76 12:00:41 -1739.947948 0.0051 MDMin: 77 12:00:43 -1739.948001 0.0078 MDMin: 78 12:00:43 -1739.948028 0.0046 MDMin: 79 12:00:44 -1739.948058 0.0044 MDMin: 80 12:00:46 -1739.948101 0.0045 MDMin: 81 12:00:47 -1739.948147 0.0065 MDMin: 82 12:00:48 -1739.948172 0.0048 MDMin: 83 12:00:49 -1739.948193 0.0040 MDMin: 84 12:00:50 -1739.948225 0.0040 MDMin: 85 12:00:50 -1739.948266 0.0051 MDMin: 86 12:00:51 -1739.948295 0.0063 MDMin: 87 12:00:53 -1739.948308 0.0036 MDMin: 88 12:00:54 -1739.948334 0.0035 MDMin: 89 12:00:54 -1739.948372 0.0036 MDMin: 90 12:00:55 -1739.948406 0.0074 MDMin: 91 12:00:57 -1739.948418 0.0033 MDMin: 92 12:00:57 -1739.948433 0.0032 MDMin: 93 12:00:59 -1739.948457 0.0031 MDMin: 94 12:00:59 -1739.948483 0.0048 MDMin: 95 12:01:00 -1739.948497 0.0043 MDMin: 96 12:01:01 -1739.948505 0.0028 MDMin: 97 12:01:02 -1739.948522 0.0027 MDMin: 98 12:01:03 -1739.948547 0.0027 MDMin: 99 12:01:04 -1739.948571 0.0061 MDMin: 100 12:01:04 -1739.948578 0.0025 MDMin: 101 12:01:05 -1739.948586 0.0024 MDMin: 102 12:01:06 -1739.948600 0.0024 MDMin: 103 12:01:07 -1739.948618 0.0033 MDMin: 104 12:01:08 -1739.948630 0.0044 MDMin: 105 12:01:09 -1739.948634 0.0022 MDMin: 106 12:01:10 -1739.948645 0.0021 MDMin: 107 12:01:10 -1739.948661 0.0021 MDMin: 108 12:01:11 -1739.948680 0.0041 MDMin: 109 12:01:12 -1739.948686 0.0034 MDMin: 110 12:01:13 -1739.948688 0.0019 MDMin: 111 12:01:13 -1739.948697 0.0019 MDMin: 112 12:01:15 -1739.948706 0.0026 MDMin: 113 12:01:16 -1739.948711 0.0023 MDMin: 114 12:01:17 -1739.948715 0.0018 MDMin: 115 12:01:18 -1739.948721 0.0024 MDMin: 116 12:01:19 -1739.948729 0.0031 MDMin: 117 12:01:19 -1739.948737 0.0027 MDMin: 118 12:01:21 -1739.948740 0.0016 MDMin: 119 12:01:22 -1739.948745 0.0022 MDMin: 120 12:01:22 -1739.948751 0.0026 MDMin: 121 12:01:24 -1739.948758 0.0024 MDMin: 122 12:01:25 -1739.948761 0.0021 MDMin: 123 12:01:26 -1739.948765 0.0017 MDMin: 124 12:01:26 -1739.948770 0.0025 MDMin: 125 12:01:27 -1739.948775 0.0028 MDMin: 126 12:01:28 -1739.948779 0.0014 MDMin: 127 12:01:29 -1739.948781 0.0019 MDMin: 128 12:01:31 -1739.948786 0.0021 MDMin: 129 12:01:31 -1739.948790 0.0025 MDMin: 130 12:01:33 -1739.948793 0.0021 MDMin: 131 12:01:33 -1739.948796 0.0019 MDMin: 132 12:01:34 -1739.948799 0.0021 MDMin: 133 12:01:35 -1739.948803 0.0025 MDMin: 134 12:01:36 -1739.948806 0.0013 MDMin: 135 12:01:36 -1739.948808 0.0018 MDMin: 136 12:01:37 -1739.948811 0.0018 MDMin: 137 12:01:38 -1739.948814 0.0022 MDMin: 138 12:01:39 -1739.948817 0.0022 MDMin: 139 12:01:40 -1739.948820 0.0012 MDMin: 140 12:01:41 -1739.948822 0.0019 MDMin: 141 12:01:42 -1739.948825 0.0019 MDMin: 142 12:01:43 -1739.948827 0.0020 MDMin: 143 12:01:43 -1739.948829 0.0020 MDMin: 144 12:01:44 -1739.948832 0.0021 MDMin: 145 12:01:45 -1739.948834 0.0021 MDMin: 146 12:01:46 -1739.948836 0.0009 Optimization terminated successfully. Current function value: 1739.943931 Iterations: 15 Function evaluations: 30 Formation Energy: 3.18152583610663 Migration Energy: 0.7622888189926016 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:01:50 -3010.645015 3.0696 MDMin: 1 12:01:52 -3011.287512 1.7835 MDMin: 2 12:01:53 -3011.772449 0.5007 MDMin: 3 12:01:55 -3011.873074 0.2519 MDMin: 4 12:01:56 -3011.936334 0.1368 MDMin: 5 12:01:57 -3011.962340 0.1970 MDMin: 6 12:01:57 -3011.980675 0.1164 MDMin: 7 12:01:59 -3011.986664 0.0681 MDMin: 8 12:02:00 -3011.992864 0.0598 MDMin: 9 12:02:01 -3011.998774 0.0680 MDMin: 10 12:02:02 -3012.000760 0.0959 MDMin: 11 12:02:03 -3012.006657 0.0369 MDMin: 12 12:02:04 -3012.009290 0.0372 MDMin: 13 12:02:05 -3012.012339 0.0383 MDMin: 14 12:02:06 -3012.013824 0.0877 MDMin: 15 12:02:07 -3012.016377 0.0326 MDMin: 16 12:02:08 -3012.017651 0.0295 MDMin: 17 12:02:09 -3012.019272 0.0387 MDMin: 18 12:02:10 -3012.020526 0.0473 MDMin: 19 12:02:10 -3012.021156 0.0249 MDMin: 20 12:02:12 -3012.022060 0.0260 MDMin: 21 12:02:12 -3012.023245 0.0364 MDMin: 22 12:02:13 -3012.024173 0.0451 MDMin: 23 12:02:14 -3012.024645 0.0226 MDMin: 24 12:02:15 -3012.025321 0.0209 MDMin: 25 12:02:16 -3012.026219 0.0338 MDMin: 26 12:02:16 -3012.026926 0.0422 MDMin: 27 12:02:17 -3012.027304 0.0191 MDMin: 28 12:02:18 -3012.027848 0.0183 MDMin: 29 12:02:18 -3012.028586 0.0208 MDMin: 30 12:02:19 -3012.029187 0.0466 MDMin: 31 12:02:21 -3012.029505 0.0166 MDMin: 32 12:02:21 -3012.029947 0.0161 MDMin: 33 12:02:23 -3012.030559 0.0200 MDMin: 34 12:02:24 -3012.031085 0.0407 MDMin: 35 12:02:25 -3012.031362 0.0158 MDMin: 36 12:02:26 -3012.031715 0.0147 MDMin: 37 12:02:27 -3012.032213 0.0181 MDMin: 38 12:02:27 -3012.032672 0.0326 MDMin: 39 12:02:28 -3012.032926 0.0156 MDMin: 40 12:02:29 -3012.033201 0.0133 MDMin: 41 12:02:31 -3012.033596 0.0155 MDMin: 42 12:02:32 -3012.034002 0.0251 MDMin: 43 12:02:33 -3012.034248 0.0166 MDMin: 44 12:02:34 -3012.034458 0.0122 MDMin: 45 12:02:35 -3012.034773 0.0129 MDMin: 46 12:02:36 -3012.035143 0.0189 MDMin: 47 12:02:37 -3012.035393 0.0189 MDMin: 48 12:02:38 -3012.035551 0.0111 MDMin: 49 12:02:39 -3012.035809 0.0105 MDMin: 50 12:02:40 -3012.036155 0.0135 MDMin: 51 12:02:41 -3012.036421 0.0218 MDMin: 52 12:02:42 -3012.036546 0.0101 MDMin: 53 12:02:44 -3012.036757 0.0095 MDMin: 54 12:02:45 -3012.037063 0.0099 MDMin: 55 12:02:46 -3012.037331 0.0209 MDMin: 56 12:02:47 -3012.037442 0.0093 MDMin: 57 12:02:47 -3012.037596 0.0088 MDMin: 58 12:02:48 -3012.037829 0.0091 MDMin: 59 12:02:49 -3012.038058 0.0157 MDMin: 60 12:02:50 -3012.038171 0.0088 MDMin: 61 12:02:51 -3012.038277 0.0081 MDMin: 62 12:02:51 -3012.038450 0.0082 MDMin: 63 12:02:52 -3012.038658 0.0112 MDMin: 64 12:02:52 -3012.038791 0.0104 MDMin: 65 12:02:52 -3012.038863 0.0074 MDMin: 66 12:02:52 -3012.039003 0.0074 MDMin: 67 12:02:53 -3012.039207 0.0078 MDMin: 68 12:02:53 -3012.039392 0.0138 MDMin: 69 12:02:54 -3012.039456 0.0067 MDMin: 70 12:02:55 -3012.039544 0.0067 MDMin: 71 12:02:56 -3012.039683 0.0066 MDMin: 72 12:02:57 -3012.039833 0.0082 MDMin: 73 12:02:58 -3012.039909 0.0073 MDMin: 74 12:02:59 -3012.039961 0.0062 MDMin: 75 12:03:00 -3012.040064 0.0059 MDMin: 76 12:03:02 -3012.040209 0.0060 MDMin: 77 12:03:03 -3012.040333 0.0098 MDMin: 78 12:03:04 -3012.040374 0.0056 MDMin: 79 12:03:05 -3012.040447 0.0054 MDMin: 80 12:03:06 -3012.040558 0.0053 MDMin: 81 12:03:07 -3012.040669 0.0076 MDMin: 82 12:03:08 -3012.040714 0.0052 MDMin: 83 12:03:09 -3012.040753 0.0049 MDMin: 84 12:03:11 -3012.040827 0.0049 MDMin: 85 12:03:12 -3012.040926 0.0053 MDMin: 86 12:03:13 -3012.040999 0.0065 MDMin: 87 12:03:14 -3012.041026 0.0044 MDMin: 88 12:03:15 -3012.041085 0.0044 MDMin: 89 12:03:17 -3012.041176 0.0042 MDMin: 90 12:03:18 -3012.041287 0.0050 MDMin: 91 12:03:20 -3012.041346 0.0074 MDMin: 92 12:03:21 -3012.041361 0.0041 MDMin: 93 12:03:22 -3012.041414 0.0046 MDMin: 94 12:03:23 -3012.041447 0.0042 MDMin: 95 12:03:25 -3012.041473 0.0038 MDMin: 96 12:03:26 -3012.041513 0.0037 MDMin: 97 12:03:27 -3012.041562 0.0041 MDMin: 98 12:03:28 -3012.041598 0.0043 MDMin: 99 12:03:29 -3012.041618 0.0035 MDMin: 100 12:03:31 -3012.041651 0.0034 MDMin: 101 12:03:32 -3012.041697 0.0037 MDMin: 102 12:03:33 -3012.041735 0.0045 MDMin: 103 12:03:35 -3012.041752 0.0033 MDMin: 104 12:03:36 -3012.041777 0.0031 MDMin: 105 12:03:36 -3012.041815 0.0033 MDMin: 106 12:03:38 -3012.041850 0.0041 MDMin: 107 12:03:39 -3012.041866 0.0031 MDMin: 108 12:03:40 -3012.041885 0.0029 MDMin: 109 12:03:41 -3012.041913 0.0031 MDMin: 110 12:03:42 -3012.041944 0.0034 MDMin: 111 12:03:44 -3012.041962 0.0031 MDMin: 112 12:03:45 -3012.041975 0.0027 MDMin: 113 12:03:47 -3012.041997 0.0028 MDMin: 114 12:03:48 -3012.042027 0.0029 MDMin: 115 12:03:49 -3012.042050 0.0036 MDMin: 116 12:03:51 -3012.042060 0.0025 MDMin: 117 12:03:52 -3012.042078 0.0026 MDMin: 118 12:03:53 -3012.042105 0.0026 MDMin: 119 12:03:54 -3012.042131 0.0034 MDMin: 120 12:03:55 -3012.042141 0.0025 MDMin: 121 12:03:56 -3012.042150 0.0024 MDMin: 122 12:03:58 -3012.042168 0.0023 MDMin: 123 12:03:58 -3012.042190 0.0025 MDMin: 124 12:04:00 -3012.042206 0.0030 MDMin: 125 12:04:01 -3012.042212 0.0023 MDMin: 126 12:04:02 -3012.042226 0.0022 MDMin: 127 12:04:03 -3012.042248 0.0024 MDMin: 128 12:04:04 -3012.042272 0.0037 MDMin: 129 12:04:05 -3012.042280 0.0086 MDMin: 130 12:04:06 -3012.042307 0.0020 MDMin: 131 12:04:07 -3012.042313 0.0020 MDMin: 132 12:04:08 -3012.042325 0.0018 MDMin: 133 12:04:10 -3012.042340 0.0021 MDMin: 134 12:04:11 -3012.042351 0.0035 MDMin: 135 12:04:12 -3012.042355 0.0018 MDMin: 136 12:04:13 -3012.042364 0.0017 MDMin: 137 12:04:15 -3012.042377 0.0022 MDMin: 138 12:04:16 -3012.042392 0.0041 MDMin: 139 12:04:17 -3012.042398 0.0029 MDMin: 140 12:04:18 -3012.042401 0.0016 MDMin: 141 12:04:20 -3012.042409 0.0016 MDMin: 142 12:04:21 -3012.042418 0.0024 MDMin: 143 12:04:22 -3012.042425 0.0031 MDMin: 144 12:04:23 -3012.042428 0.0015 MDMin: 145 12:04:24 -3012.042434 0.0022 MDMin: 146 12:04:25 -3012.042443 0.0033 MDMin: 147 12:04:27 -3012.042452 0.0028 MDMin: 148 12:04:28 -3012.042457 0.0015 MDMin: 149 12:04:28 -3012.042460 0.0022 MDMin: 150 12:04:29 -3012.042465 0.0022 MDMin: 151 12:04:31 -3012.042473 0.0035 MDMin: 152 12:04:32 -3012.042479 0.0041 MDMin: 153 12:04:33 -3012.042484 0.0015 MDMin: 154 12:04:34 -3012.042488 0.0013 MDMin: 155 12:04:36 -3012.042493 0.0021 MDMin: 156 12:04:37 -3012.042499 0.0024 MDMin: 157 12:04:38 -3012.042502 0.0012 MDMin: 158 12:04:38 -3012.042505 0.0019 MDMin: 159 12:04:39 -3012.042509 0.0024 MDMin: 160 12:04:40 -3012.042514 0.0013 MDMin: 161 12:04:41 -3012.042517 0.0019 MDMin: 162 12:04:42 -3012.042520 0.0015 MDMin: 163 12:04:43 -3012.042523 0.0022 MDMin: 164 12:04:44 -3012.042527 0.0026 MDMin: 165 12:04:45 -3012.042531 0.0011 MDMin: 166 12:04:46 -3012.042534 0.0011 MDMin: 167 12:04:47 -3012.042536 0.0021 MDMin: 168 12:04:48 -3012.042540 0.0022 MDMin: 169 12:04:49 -3012.042543 0.0023 MDMin: 170 12:04:50 -3012.042545 0.0018 MDMin: 171 12:04:50 -3012.042548 0.0010 MDMin: 172 12:04:51 -3012.042550 0.0019 MDMin: 173 12:04:52 -3012.042553 0.0018 MDMin: 174 12:04:53 -3012.042555 0.0011 MDMin: 175 12:04:54 -3012.042557 0.0020 MDMin: 176 12:04:55 -3012.042560 0.0020 MDMin: 177 12:04:56 -3012.042562 0.0010 Optimization terminated successfully. Current function value: 3012.037625 Iterations: 15 Function evaluations: 30 Formation Energy: 3.180950133373244 Migration Energy: 0.7636375646384295 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.7594123865433176, 3.1832531371317145] [5, 0.7622888189926016, 3.18152583610663] [6, 0.7636375646384295, 3.180950133373244] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.7594123865433176, 0.7622888189926016] Fitting Results: (array([ 0.76530672, -0.37723704]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7622888189926016, 0.7636375646384295] Fitting Results: (array([ 0.76549024, -0.40017728]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.7594123865433176, 0.7622888189926016, 0.7636375646384295] Fitting Results: (array([ 0.76538743, -0.3830707 ]), array([1.82544157e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [3.1832531371317145, 3.18152583610663] Fitting Results: (array([3.17971359, 0.22653128]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.18152583610663, 3.180950133373244] Fitting Results: (array([3.18015933, 0.1708129 ]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [3.1832531371317145, 3.18152583610663, 3.180950133373244] Fitting Results: (array([3.17990963, 0.21236221]), array([1.07688454e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.7654902372288526, 0.00010280694465691909] Vacancy Formation Energy: [3.1801593329152977, 0.00024970259562939745] 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" 0.7654902372288526 "source-unit" "eV" "source-std-uncert-value" 0.00010280694465691909 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-c" { "source-value" 3.6131481304764748 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } } { "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" 3.1801593329152977 "source-unit" "eV" "source-std-uncert-value" 0.00024970259562939745 } "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" [ "fcc" ] } "host-a" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "host-c" { "source-value" 3.6131481304764748 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Cu" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.979060083830808 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.6131481304764748 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.6131481304764748 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Cu" ] } } ]