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: Re EAM_Dynamo_SetyawanGaoKurtz_2018_ReW__MO_680820064987_000 hcp [2.761161126119695, 4.47700622565179] 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 12:41:18 -1993.606180 2.6359 MDMin: 1 12:41:18 -1994.095321 1.5241 MDMin: 2 12:41:19 -1994.542688 0.5374 MDMin: 3 12:41:19 -1994.680144 0.7014 MDMin: 4 12:41:19 -1994.724459 1.6000 MDMin: 5 12:41:19 -1994.736454 0.8463 MDMin: 6 12:41:19 -1994.746031 0.6801 MDMin: 7 12:41:19 -1994.753018 0.6735 MDMin: 8 12:41:20 -1994.758649 0.6412 MDMin: 9 12:41:20 -1994.762710 0.5135 MDMin: 10 12:41:20 -1994.766155 0.3029 MDMin: 11 12:41:20 -1994.769827 0.3386 MDMin: 12 12:41:21 -1994.773119 0.3495 MDMin: 13 12:41:22 -1994.775415 0.2775 MDMin: 14 12:41:22 -1994.777337 0.1743 MDMin: 15 12:41:23 -1994.779422 0.2098 MDMin: 16 12:41:23 -1994.781266 0.2395 MDMin: 17 12:41:24 -1994.782470 0.1750 MDMin: 18 12:41:24 -1994.783521 0.1123 MDMin: 19 12:41:24 -1994.784729 0.1451 MDMin: 20 12:41:24 -1994.785804 0.1819 MDMin: 21 12:41:25 -1994.786466 0.1210 MDMin: 22 12:41:25 -1994.787065 0.0768 MDMin: 23 12:41:25 -1994.787799 0.1049 MDMin: 24 12:41:25 -1994.788471 0.1444 MDMin: 25 12:41:26 -1994.788861 0.0910 MDMin: 26 12:41:26 -1994.789217 0.0541 MDMin: 27 12:41:26 -1994.789685 0.0765 MDMin: 28 12:41:27 -1994.790130 0.1169 MDMin: 29 12:41:27 -1994.790384 0.0767 MDMin: 30 12:41:27 -1994.790600 0.0380 MDMin: 31 12:41:27 -1994.790906 0.0538 MDMin: 32 12:41:28 -1994.791230 0.0943 MDMin: 33 12:41:28 -1994.791416 0.0761 MDMin: 34 12:41:29 -1994.791541 0.0226 MDMin: 35 12:41:29 -1994.791751 0.0322 MDMin: 36 12:41:30 -1994.792012 0.0700 MDMin: 37 12:41:30 -1994.792180 0.0946 MDMin: 38 12:41:30 -1994.792250 0.0078 MDMin: 39 12:41:30 -1994.792404 0.0070 MDMin: 40 12:41:31 -1994.792634 0.0166 MDMin: 41 12:41:31 -1994.792897 0.0756 MDMin: 42 12:41:32 -1994.793006 0.1146 MDMin: 43 12:41:33 -1994.793035 0.0282 MDMin: 44 12:41:34 -1994.793143 0.0536 MDMin: 45 12:41:35 -1994.793214 0.0501 MDMin: 46 12:41:35 -1994.793259 0.0159 MDMin: 47 12:41:36 -1994.793332 0.0185 MDMin: 48 12:41:37 -1994.793430 0.0423 MDMin: 49 12:41:38 -1994.793500 0.0617 MDMin: 50 12:41:38 -1994.793532 0.0099 MDMin: 51 12:41:39 -1994.793590 0.0109 MDMin: 52 12:41:40 -1994.793675 0.0293 MDMin: 53 12:41:40 -1994.793753 0.0691 MDMin: 54 12:41:41 -1994.793780 0.0177 MDMin: 55 12:41:41 -1994.793814 0.0117 MDMin: 56 12:41:42 -1994.793870 0.0233 MDMin: 57 12:41:43 -1994.793929 0.0503 MDMin: 58 12:41:44 -1994.793958 0.0346 MDMin: 59 12:41:44 -1994.793978 0.0069 MDMin: 60 12:41:45 -1994.794017 0.0111 MDMin: 61 12:41:45 -1994.794073 0.0273 MDMin: 62 12:41:46 -1994.794119 0.0633 MDMin: 63 12:41:47 -1994.794134 0.0064 MDMin: 64 12:41:48 -1994.794161 0.0084 MDMin: 65 12:41:48 -1994.794204 0.0186 MDMin: 66 12:41:49 -1994.794247 0.0526 MDMin: 67 12:41:50 -1994.794263 0.0224 MDMin: 68 12:41:51 -1994.794275 0.0048 MDMin: 69 12:41:52 -1994.794300 0.0059 MDMin: 70 12:41:52 -1994.794336 0.0174 MDMin: 71 12:41:53 -1994.794371 0.0487 MDMin: 72 12:41:54 -1994.794381 0.0125 MDMin: 73 12:41:54 -1994.794394 0.0060 MDMin: 74 12:41:55 -1994.794414 0.0109 MDMin: 75 12:41:56 -1994.794440 0.0259 MDMin: 76 12:41:56 -1994.794454 0.0311 MDMin: 77 12:41:57 -1994.794461 0.0023 MDMin: 78 12:41:58 -1994.794477 0.0023 MDMin: 79 12:41:59 -1994.794501 0.0052 MDMin: 80 12:41:59 -1994.794530 0.0204 MDMin: 81 12:42:00 -1994.794547 0.0450 MDMin: 82 12:42:01 -1994.794551 0.0116 MDMin: 83 12:42:01 -1994.794563 0.0224 MDMin: 84 12:42:02 -1994.794571 0.0135 MDMin: 85 12:42:02 -1994.794577 0.0056 MDMin: 86 12:42:03 -1994.794586 0.0083 MDMin: 87 12:42:05 -1994.794599 0.0167 MDMin: 88 12:42:06 -1994.794606 0.0204 MDMin: 89 12:42:07 -1994.794611 0.0031 MDMin: 90 12:42:08 -1994.794618 0.0044 MDMin: 91 12:42:09 -1994.794630 0.0097 MDMin: 92 12:42:10 -1994.794641 0.0258 MDMin: 93 12:42:11 -1994.794645 0.0066 MDMin: 94 12:42:12 -1994.794649 0.0044 MDMin: 95 12:42:12 -1994.794656 0.0066 MDMin: 96 12:42:13 -1994.794664 0.0162 MDMin: 97 12:42:14 -1994.794669 0.0147 MDMin: 98 12:42:14 -1994.794671 0.0020 MDMin: 99 12:42:15 -1994.794676 0.0020 MDMin: 100 12:42:16 -1994.794684 0.0051 MDMin: 101 12:42:16 -1994.794693 0.0168 MDMin: 102 12:42:17 -1994.794697 0.0168 MDMin: 103 12:42:18 -1994.794699 0.0046 MDMin: 104 12:42:19 -1994.794702 0.0064 MDMin: 105 12:42:20 -1994.794707 0.0124 MDMin: 106 12:42:21 -1994.794710 0.0090 MDMin: 107 12:42:21 -1994.794712 0.0038 MDMin: 108 12:42:21 -1994.794715 0.0044 MDMin: 109 12:42:21 -1994.794719 0.0097 MDMin: 110 12:42:22 -1994.794722 0.0124 MDMin: 111 12:42:23 -1994.794723 0.0029 MDMin: 112 12:42:23 -1994.794725 0.0031 MDMin: 113 12:42:24 -1994.794729 0.0077 MDMin: 114 12:42:25 -1994.794732 0.0161 MDMin: 115 12:42:26 -1994.794734 0.0045 MDMin: 116 12:42:27 -1994.794735 0.0035 MDMin: 117 12:42:28 -1994.794738 0.0067 MDMin: 118 12:42:29 -1994.794740 0.0132 MDMin: 119 12:42:29 -1994.794742 0.0078 MDMin: 120 12:42:30 -1994.794742 0.0030 MDMin: 121 12:42:31 -1994.794744 0.0044 MDMin: 122 12:42:32 -1994.794746 0.0090 MDMin: 123 12:42:33 -1994.794748 0.0123 MDMin: 124 12:42:34 -1994.794749 0.0017 MDMin: 125 12:42:35 -1994.794750 0.0022 MDMin: 126 12:42:36 -1994.794752 0.0046 MDMin: 127 12:42:38 -1994.794754 0.0118 MDMin: 128 12:42:39 -1994.794755 0.0053 MDMin: 129 12:42:39 -1994.794755 0.0017 MDMin: 130 12:42:40 -1994.794756 0.0022 MDMin: 131 12:42:41 -1994.794758 0.0056 MDMin: 132 12:42:41 -1994.794759 0.0121 MDMin: 133 12:42:42 -1994.794759 0.0024 MDMin: 134 12:42:43 -1994.794760 0.0025 MDMin: 135 12:42:44 -1994.794761 0.0055 MDMin: 136 12:42:44 -1994.794762 0.0114 MDMin: 137 12:42:45 -1994.794762 0.0042 MDMin: 138 12:42:46 -1994.794763 0.0026 MDMin: 139 12:42:47 -1994.794763 0.0041 MDMin: 140 12:42:48 -1994.794764 0.0079 MDMin: 141 12:42:48 -1994.794764 0.0069 MDMin: 142 12:42:49 -1994.794765 0.0019 MDMin: 143 12:42:50 -1994.794765 0.0025 MDMin: 144 12:42:51 -1994.794765 0.0051 MDMin: 145 12:42:51 -1994.794766 0.0090 MDMin: 146 12:42:52 -1994.794766 0.0021 MDMin: 147 12:42:53 -1994.794766 0.0024 MDMin: 148 12:42:54 -1994.794767 0.0043 MDMin: 149 12:42:55 -1994.794767 0.0075 MDMin: 150 12:42:56 -1994.794767 0.0029 MDMin: 151 12:42:56 -1994.794767 0.0025 MDMin: 152 12:42:57 -1994.794768 0.0036 MDMin: 153 12:42:58 -1994.794767 0.0057 MDMin: 154 12:42:59 -1994.794768 0.0035 MDMin: 155 12:43:00 -1994.794768 0.0026 MDMin: 156 12:43:01 -1994.794768 0.0031 MDMin: 157 12:43:01 -1994.794768 0.0044 MDMin: 158 12:43:03 -1994.794768 0.0037 MDMin: 159 12:43:04 -1994.794768 0.0025 MDMin: 160 12:43:05 -1994.794768 0.0026 MDMin: 161 12:43:06 -1994.794768 0.0037 MDMin: 162 12:43:07 -1994.794768 0.0036 MDMin: 163 12:43:08 -1994.794768 0.0025 MDMin: 164 12:43:09 -1994.794768 0.0023 MDMin: 165 12:43:10 -1994.794768 0.0031 MDMin: 166 12:43:12 -1994.794768 0.0034 MDMin: 167 12:43:13 -1994.794768 0.0025 MDMin: 168 12:43:13 -1994.794768 0.0021 MDMin: 169 12:43:14 -1994.794768 0.0026 MDMin: 170 12:43:15 -1994.794768 0.0029 MDMin: 171 12:43:16 -1994.794768 0.0025 MDMin: 172 12:43:17 -1994.794768 0.0019 MDMin: 173 12:43:18 -1994.794768 0.0022 MDMin: 174 12:43:18 -1994.794768 0.0024 MDMin: 175 12:43:19 -1994.794768 0.0024 MDMin: 176 12:43:20 -1994.794768 0.0020 MDMin: 177 12:43:21 -1994.794768 0.0018 MDMin: 178 12:43:22 -1994.794767 0.0022 MDMin: 179 12:43:23 -1994.794768 0.0021 MDMin: 180 12:43:24 -1994.794767 0.0020 MDMin: 181 12:43:24 -1994.794768 0.0014 MDMin: 182 12:43:25 -1994.794767 0.0020 MDMin: 183 12:43:26 -1994.794767 0.0021 MDMin: 184 12:43:27 -1994.794767 0.0019 MDMin: 185 12:43:27 -1994.794767 0.0018 MDMin: 186 12:43:28 -1994.794767 0.0017 MDMin: 187 12:43:29 -1994.794767 0.0021 MDMin: 188 12:43:29 -1994.794766 0.0020 MDMin: 189 12:43:30 -1994.794766 0.0018 MDMin: 190 12:43:30 -1994.794766 0.0021 MDMin: 191 12:43:31 -1994.794766 0.0019 MDMin: 192 12:43:32 -1994.794766 0.0021 MDMin: 193 12:43:32 -1994.794766 0.0017 MDMin: 194 12:43:33 -1994.794765 0.0019 MDMin: 195 12:43:34 -1994.794765 0.0018 MDMin: 196 12:43:35 -1994.794765 0.0015 MDMin: 197 12:43:35 -1994.794765 0.0015 MDMin: 198 12:43:36 -1994.794765 0.0017 MDMin: 199 12:43:37 -1994.794765 0.0017 MDMin: 200 12:43:38 -1994.794764 0.0016 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1994.794394 Iterations: 15 Function evaluations: 30 Formation Energy: 2.782815773432958 Migration Energy: 1.8582981374570409 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:43:40 -3455.034032 2.6607 MDMin: 1 12:43:41 -3455.531096 1.5330 MDMin: 2 12:43:42 -3455.980971 0.5336 MDMin: 3 12:43:43 -3456.118665 0.6998 MDMin: 4 12:43:44 -3456.163721 1.5655 MDMin: 5 12:43:45 -3456.176138 0.8548 MDMin: 6 12:43:46 -3456.185658 0.6699 MDMin: 7 12:43:47 -3456.192888 0.6685 MDMin: 8 12:43:47 -3456.198901 0.6677 MDMin: 9 12:43:48 -3456.203255 0.5451 MDMin: 10 12:43:49 -3456.206898 0.3204 MDMin: 11 12:43:50 -3456.210867 0.3488 MDMin: 12 12:43:51 -3456.214597 0.3721 MDMin: 13 12:43:52 -3456.217287 0.3086 MDMin: 14 12:43:53 -3456.219523 0.1930 MDMin: 15 12:43:54 -3456.221993 0.2222 MDMin: 16 12:43:54 -3456.224311 0.2619 MDMin: 17 12:43:55 -3456.225919 0.2089 MDMin: 18 12:43:56 -3456.227266 0.1307 MDMin: 19 12:43:57 -3456.228832 0.1574 MDMin: 20 12:43:57 -3456.230335 0.2042 MDMin: 21 12:43:58 -3456.231332 0.1574 MDMin: 22 12:43:59 -3456.232157 0.0924 MDMin: 23 12:44:00 -3456.233179 0.1144 MDMin: 24 12:44:01 -3456.234204 0.1651 MDMin: 25 12:44:02 -3456.234853 0.1285 MDMin: 26 12:44:04 -3456.235359 0.0646 MDMin: 27 12:44:04 -3456.236046 0.0814 MDMin: 28 12:44:05 -3456.236776 0.1347 MDMin: 29 12:44:06 -3456.237228 0.1161 MDMin: 30 12:44:07 -3456.237530 0.0405 MDMin: 31 12:44:08 -3456.237998 0.0523 MDMin: 32 12:44:08 -3456.238560 0.1059 MDMin: 33 12:44:10 -3456.238912 0.1231 MDMin: 34 12:44:11 -3456.239078 0.0155 MDMin: 35 12:44:12 -3456.239411 0.0194 MDMin: 36 12:44:13 -3456.239884 0.0533 MDMin: 37 12:44:14 -3456.240295 0.1549 MDMin: 38 12:44:15 -3456.240400 0.0214 MDMin: 39 12:44:16 -3456.240563 0.0189 MDMin: 40 12:44:17 -3456.240814 0.0395 MDMin: 41 12:44:18 -3456.241063 0.0986 MDMin: 42 12:44:18 -3456.241155 0.0446 MDMin: 43 12:44:19 -3456.241230 0.0104 MDMin: 44 12:44:20 -3456.241375 0.0154 MDMin: 45 12:44:20 -3456.241573 0.0445 MDMin: 46 12:44:20 -3456.241720 0.0981 MDMin: 47 12:44:21 -3456.241762 0.0063 MDMin: 48 12:44:22 -3456.241864 0.0058 MDMin: 49 12:44:22 -3456.242016 0.0116 MDMin: 50 12:44:23 -3456.242193 0.0539 MDMin: 51 12:44:24 -3456.242275 0.1046 MDMin: 52 12:44:25 -3456.242295 0.0267 MDMin: 53 12:44:26 -3456.242367 0.0527 MDMin: 54 12:44:27 -3456.242405 0.0292 MDMin: 55 12:44:28 -3456.242436 0.0115 MDMin: 56 12:44:29 -3456.242487 0.0161 MDMin: 57 12:44:30 -3456.242552 0.0372 MDMin: 58 12:44:31 -3456.242594 0.0449 MDMin: 59 12:44:32 -3456.242613 0.0048 MDMin: 60 12:44:32 -3456.242655 0.0059 MDMin: 61 12:44:33 -3456.242716 0.0176 MDMin: 62 12:44:34 -3456.242781 0.0574 MDMin: 63 12:44:35 -3456.242803 0.0316 MDMin: 64 12:44:35 -3456.242815 0.0049 MDMin: 65 12:44:36 -3456.242846 0.0064 MDMin: 66 12:44:38 -3456.242894 0.0188 MDMin: 67 12:44:38 -3456.242939 0.0546 MDMin: 68 12:44:39 -3456.242954 0.0174 MDMin: 69 12:44:40 -3456.242968 0.0059 MDMin: 70 12:44:40 -3456.242994 0.0102 MDMin: 71 12:44:42 -3456.243031 0.0263 MDMin: 72 12:44:42 -3456.243055 0.0469 MDMin: 73 12:44:44 -3456.243064 0.0019 MDMin: 74 12:44:44 -3456.243086 0.0022 MDMin: 75 12:44:45 -3456.243118 0.0040 MDMin: 76 12:44:46 -3456.243160 0.0159 MDMin: 77 12:44:47 -3456.243192 0.0636 MDMin: 78 12:44:47 -3456.243200 0.0052 MDMin: 79 12:44:48 -3456.243220 0.0097 MDMin: 80 12:44:49 -3456.243240 0.0259 MDMin: 81 12:44:49 -3456.243252 0.0227 MDMin: 82 12:44:51 -3456.243258 0.0022 MDMin: 83 12:44:52 -3456.243270 0.0024 MDMin: 84 12:44:52 -3456.243291 0.0063 MDMin: 85 12:44:53 -3456.243316 0.0241 MDMin: 86 12:44:54 -3456.243334 0.0590 MDMin: 87 12:44:55 -3456.243338 0.0175 MDMin: 88 12:44:56 -3456.243349 0.0298 MDMin: 89 12:44:56 -3456.243356 0.0143 MDMin: 90 12:44:57 -3456.243363 0.0086 MDMin: 91 12:44:58 -3456.243372 0.0117 MDMin: 92 12:44:59 -3456.243383 0.0216 MDMin: 93 12:45:00 -3456.243389 0.0172 MDMin: 94 12:45:01 -3456.243395 0.0064 MDMin: 95 12:45:01 -3456.243402 0.0082 MDMin: 96 12:45:02 -3456.243412 0.0163 MDMin: 97 12:45:03 -3456.243419 0.0208 MDMin: 98 12:45:04 -3456.243423 0.0060 MDMin: 99 12:45:04 -3456.243429 0.0074 MDMin: 100 12:45:05 -3456.243438 0.0152 MDMin: 101 12:45:06 -3456.243446 0.0260 MDMin: 102 12:45:07 -3456.243449 0.0067 MDMin: 103 12:45:07 -3456.243454 0.0069 MDMin: 104 12:45:08 -3456.243462 0.0132 MDMin: 105 12:45:09 -3456.243469 0.0248 MDMin: 106 12:45:10 -3456.243472 0.0096 MDMin: 107 12:45:10 -3456.243476 0.0069 MDMin: 108 12:45:11 -3456.243482 0.0106 MDMin: 109 12:45:12 -3456.243488 0.0202 MDMin: 110 12:45:13 -3456.243492 0.0141 MDMin: 111 12:45:14 -3456.243494 0.0058 MDMin: 112 12:45:15 -3456.243499 0.0072 MDMin: 113 12:45:15 -3456.243505 0.0154 MDMin: 114 12:45:16 -3456.243509 0.0195 MDMin: 115 12:45:17 -3456.243511 0.0042 MDMin: 116 12:45:18 -3456.243515 0.0047 MDMin: 117 12:45:19 -3456.243520 0.0109 MDMin: 118 12:45:19 -3456.243525 0.0215 MDMin: 119 12:45:20 -3456.243528 0.0063 MDMin: 120 12:45:21 -3456.243530 0.0050 MDMin: 121 12:45:22 -3456.243534 0.0086 MDMin: 122 12:45:23 -3456.243538 0.0171 MDMin: 123 12:45:24 -3456.243541 0.0100 MDMin: 124 12:45:25 -3456.243542 0.0044 MDMin: 125 12:45:25 -3456.243545 0.0055 MDMin: 126 12:45:26 -3456.243549 0.0124 MDMin: 127 12:45:27 -3456.243552 0.0151 MDMin: 128 12:45:28 -3456.243554 0.0029 MDMin: 129 12:45:29 -3456.243555 0.0032 MDMin: 130 12:45:29 -3456.243559 0.0077 MDMin: 131 12:45:31 -3456.243562 0.0158 MDMin: 132 12:45:32 -3456.243564 0.0048 MDMin: 133 12:45:32 -3456.243566 0.0032 MDMin: 134 12:45:34 -3456.243568 0.0057 MDMin: 135 12:45:35 -3456.243571 0.0105 MDMin: 136 12:45:36 -3456.243572 0.0075 MDMin: 137 12:45:37 -3456.243574 0.0028 MDMin: 138 12:45:38 -3456.243575 0.0035 MDMin: 139 12:45:38 -3456.243578 0.0075 MDMin: 140 12:45:39 -3456.243579 0.0106 MDMin: 141 12:45:40 -3456.243581 0.0025 MDMin: 142 12:45:40 -3456.243582 0.0026 MDMin: 143 12:45:41 -3456.243584 0.0060 MDMin: 144 12:45:41 -3456.243586 0.0118 MDMin: 145 12:45:42 -3456.243587 0.0040 MDMin: 146 12:45:43 -3456.243588 0.0028 MDMin: 147 12:45:44 -3456.243589 0.0050 MDMin: 148 12:45:45 -3456.243591 0.0087 MDMin: 149 12:45:46 -3456.243592 0.0059 MDMin: 150 12:45:46 -3456.243593 0.0027 MDMin: 151 12:45:47 -3456.243594 0.0037 MDMin: 152 12:45:48 -3456.243595 0.0064 MDMin: 153 12:45:49 -3456.243596 0.0075 MDMin: 154 12:45:50 -3456.243597 0.0024 MDMin: 155 12:45:51 -3456.243597 0.0028 MDMin: 156 12:45:52 -3456.243599 0.0050 MDMin: 157 12:45:53 -3456.243600 0.0078 MDMin: 158 12:45:54 -3456.243600 0.0028 MDMin: 159 12:45:55 -3456.243601 0.0028 MDMin: 160 12:45:55 -3456.243602 0.0042 MDMin: 161 12:45:56 -3456.243602 0.0067 MDMin: 162 12:45:57 -3456.243603 0.0035 MDMin: 163 12:45:57 -3456.243603 0.0028 MDMin: 164 12:45:58 -3456.243604 0.0036 MDMin: 165 12:45:59 -3456.243605 0.0061 MDMin: 166 12:45:59 -3456.243606 0.0047 MDMin: 167 12:46:00 -3456.243606 0.0028 MDMin: 168 12:46:01 -3456.243606 0.0032 MDMin: 169 12:46:02 -3456.243607 0.0054 MDMin: 170 12:46:03 -3456.243608 0.0057 MDMin: 171 12:46:03 -3456.243608 0.0029 MDMin: 172 12:46:04 -3456.243608 0.0028 MDMin: 173 12:46:05 -3456.243609 0.0046 MDMin: 174 12:46:06 -3456.243609 0.0057 MDMin: 175 12:46:07 -3456.243610 0.0032 MDMin: 176 12:46:07 -3456.243610 0.0025 MDMin: 177 12:46:08 -3456.243610 0.0037 MDMin: 178 12:46:08 -3456.243610 0.0049 MDMin: 179 12:46:09 -3456.243611 0.0034 MDMin: 180 12:46:10 -3456.243611 0.0024 MDMin: 181 12:46:10 -3456.243611 0.0029 MDMin: 182 12:46:10 -3456.243611 0.0041 MDMin: 183 12:46:11 -3456.243612 0.0041 MDMin: 184 12:46:11 -3456.243612 0.0031 MDMin: 185 12:46:12 -3456.243612 0.0032 MDMin: 186 12:46:12 -3456.243612 0.0039 MDMin: 187 12:46:13 -3456.243613 0.0045 MDMin: 188 12:46:14 -3456.243613 0.0036 MDMin: 189 12:46:14 -3456.243613 0.0034 MDMin: 190 12:46:15 -3456.243613 0.0039 MDMin: 191 12:46:15 -3456.243613 0.0045 MDMin: 192 12:46:15 -3456.243613 0.0038 MDMin: 193 12:46:16 -3456.243614 0.0034 MDMin: 194 12:46:17 -3456.243613 0.0036 MDMin: 195 12:46:18 -3456.243614 0.0042 MDMin: 196 12:46:18 -3456.243614 0.0038 MDMin: 197 12:46:19 -3456.243614 0.0033 MDMin: 198 12:46:20 -3456.243614 0.0032 MDMin: 199 12:46:21 -3456.243614 0.0037 MDMin: 200 12:46:21 -3456.243614 0.0036 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3456.243035 Iterations: 15 Function evaluations: 30 Formation Energy: 2.778957939486645 Migration Energy: 1.848303871891403 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:46:23 -5494.615986 2.6720 MDMin: 1 12:46:24 -5495.116775 1.5371 MDMin: 2 12:46:25 -5495.567710 0.5313 MDMin: 3 12:46:27 -5495.705007 0.6974 MDMin: 4 12:46:27 -5495.750430 1.5552 MDMin: 5 12:46:28 -5495.762861 0.8536 MDMin: 6 12:46:29 -5495.772261 0.6675 MDMin: 7 12:46:31 -5495.779442 0.6648 MDMin: 8 12:46:31 -5495.785447 0.6714 MDMin: 9 12:46:32 -5495.789787 0.5510 MDMin: 10 12:46:33 -5495.793396 0.3235 MDMin: 11 12:46:34 -5495.797325 0.3489 MDMin: 12 12:46:34 -5495.801074 0.3775 MDMin: 13 12:46:35 -5495.803793 0.3158 MDMin: 14 12:46:36 -5495.806042 0.1979 MDMin: 15 12:46:37 -5495.808556 0.2249 MDMin: 16 12:46:37 -5495.810954 0.2691 MDMin: 17 12:46:38 -5495.812654 0.2193 MDMin: 18 12:46:39 -5495.814074 0.1375 MDMin: 19 12:46:40 -5495.815742 0.1623 MDMin: 20 12:46:41 -5495.817384 0.2131 MDMin: 21 12:46:41 -5495.818514 0.1721 MDMin: 22 12:46:43 -5495.819440 0.1009 MDMin: 23 12:46:43 -5495.820590 0.1211 MDMin: 24 12:46:44 -5495.821779 0.1754 MDMin: 25 12:46:45 -5495.822577 0.1468 MDMin: 26 12:46:46 -5495.823186 0.0741 MDMin: 27 12:46:47 -5495.824001 0.0893 MDMin: 28 12:46:47 -5495.824905 0.1458 MDMin: 29 12:46:48 -5495.825499 0.1360 MDMin: 30 12:46:49 -5495.825894 0.0510 MDMin: 31 12:46:50 -5495.826484 0.0619 MDMin: 32 12:46:51 -5495.827203 0.1189 MDMin: 33 12:46:51 -5495.827683 0.1394 MDMin: 34 12:46:52 -5495.827929 0.0271 MDMin: 35 12:46:53 -5495.828366 0.0348 MDMin: 36 12:46:54 -5495.828974 0.0841 MDMin: 37 12:46:55 -5495.829427 0.1612 MDMin: 38 12:46:56 -5495.829580 0.0144 MDMin: 39 12:46:57 -5495.829900 0.0142 MDMin: 40 12:46:58 -5495.830375 0.0397 MDMin: 41 12:46:58 -5495.830858 0.1395 MDMin: 42 12:46:59 -5495.831003 0.0734 MDMin: 43 12:47:00 -5495.831071 0.0185 MDMin: 44 12:47:01 -5495.831282 0.0262 MDMin: 45 12:47:02 -5495.831555 0.0638 MDMin: 46 12:47:03 -5495.831742 0.1009 MDMin: 47 12:47:03 -5495.831810 0.0087 MDMin: 48 12:47:04 -5495.831970 0.0081 MDMin: 49 12:47:06 -5495.832209 0.0075 MDMin: 50 12:47:07 -5495.832506 0.0159 MDMin: 51 12:47:07 -5495.832802 0.0972 MDMin: 52 12:47:09 -5495.832871 0.0775 MDMin: 53 12:47:09 -5495.832897 0.0199 MDMin: 54 12:47:10 -5495.832985 0.0320 MDMin: 55 12:47:10 -5495.833062 0.0491 MDMin: 56 12:47:11 -5495.833105 0.0229 MDMin: 57 12:47:11 -5495.833154 0.0177 MDMin: 58 12:47:12 -5495.833222 0.0271 MDMin: 59 12:47:12 -5495.833286 0.0440 MDMin: 60 12:47:13 -5495.833323 0.0252 MDMin: 61 12:47:13 -5495.833359 0.0153 MDMin: 62 12:47:14 -5495.833411 0.0213 MDMin: 63 12:47:15 -5495.833466 0.0367 MDMin: 64 12:47:16 -5495.833500 0.0284 MDMin: 65 12:47:17 -5495.833526 0.0124 MDMin: 66 12:47:18 -5495.833565 0.0158 MDMin: 67 12:47:19 -5495.833615 0.0321 MDMin: 68 12:47:20 -5495.833648 0.0379 MDMin: 69 12:47:20 -5495.833667 0.0093 MDMin: 70 12:47:22 -5495.833698 0.0113 MDMin: 71 12:47:23 -5495.833743 0.0267 MDMin: 72 12:47:24 -5495.833780 0.0493 MDMin: 73 12:47:25 -5495.833794 0.0090 MDMin: 74 12:47:25 -5495.833818 0.0096 MDMin: 75 12:47:26 -5495.833854 0.0224 MDMin: 76 12:47:27 -5495.833888 0.0489 MDMin: 77 12:47:27 -5495.833902 0.0159 MDMin: 78 12:47:28 -5495.833917 0.0100 MDMin: 79 12:47:30 -5495.833942 0.0176 MDMin: 80 12:47:31 -5495.833970 0.0370 MDMin: 81 12:47:32 -5495.833985 0.0284 MDMin: 82 12:47:33 -5495.833995 0.0062 MDMin: 83 12:47:33 -5495.834014 0.0091 MDMin: 84 12:47:34 -5495.834041 0.0224 MDMin: 85 12:47:35 -5495.834063 0.0462 MDMin: 86 12:47:36 -5495.834071 0.0057 MDMin: 87 12:47:37 -5495.834085 0.0069 MDMin: 88 12:47:38 -5495.834107 0.0157 MDMin: 89 12:47:38 -5495.834129 0.0404 MDMin: 90 12:47:39 -5495.834138 0.0163 MDMin: 91 12:47:41 -5495.834145 0.0056 MDMin: 92 12:47:42 -5495.834159 0.0080 MDMin: 93 12:47:43 -5495.834178 0.0210 MDMin: 94 12:47:44 -5495.834192 0.0362 MDMin: 95 12:47:44 -5495.834198 0.0021 MDMin: 96 12:47:45 -5495.834209 0.0022 MDMin: 97 12:47:46 -5495.834227 0.0062 MDMin: 98 12:47:47 -5495.834247 0.0233 MDMin: 99 12:47:48 -5495.834260 0.0409 MDMin: 100 12:47:49 -5495.834263 0.0103 MDMin: 101 12:47:50 -5495.834273 0.0177 MDMin: 102 12:47:51 -5495.834282 0.0207 MDMin: 103 12:47:52 -5495.834286 0.0079 MDMin: 104 12:47:53 -5495.834294 0.0091 MDMin: 105 12:47:54 -5495.834304 0.0165 MDMin: 106 12:47:54 -5495.834312 0.0237 MDMin: 107 12:47:54 -5495.834316 0.0083 MDMin: 108 12:47:55 -5495.834322 0.0085 MDMin: 109 12:47:55 -5495.834331 0.0149 MDMin: 110 12:47:56 -5495.834339 0.0240 MDMin: 111 12:47:57 -5495.834343 0.0101 MDMin: 112 12:47:58 -5495.834348 0.0084 MDMin: 113 12:47:59 -5495.834355 0.0131 MDMin: 114 12:48:00 -5495.834362 0.0217 MDMin: 115 12:48:00 -5495.834367 0.0127 MDMin: 116 12:48:01 -5495.834371 0.0079 MDMin: 117 12:48:02 -5495.834377 0.0106 MDMin: 118 12:48:03 -5495.834383 0.0188 MDMin: 119 12:48:03 -5495.834388 0.0161 MDMin: 120 12:48:04 -5495.834391 0.0070 MDMin: 121 12:48:05 -5495.834396 0.0082 MDMin: 122 12:48:06 -5495.834402 0.0159 MDMin: 123 12:48:07 -5495.834407 0.0193 MDMin: 124 12:48:08 -5495.834410 0.0064 MDMin: 125 12:48:09 -5495.834414 0.0066 MDMin: 126 12:48:10 -5495.834420 0.0134 MDMin: 127 12:48:10 -5495.834425 0.0208 MDMin: 128 12:48:11 -5495.834428 0.0072 MDMin: 129 12:48:13 -5495.834431 0.0064 MDMin: 130 12:48:13 -5495.834436 0.0117 MDMin: 131 12:48:14 -5495.834441 0.0190 MDMin: 132 12:48:14 -5495.834444 0.0093 MDMin: 133 12:48:15 -5495.834446 0.0062 MDMin: 134 12:48:16 -5495.834450 0.0098 MDMin: 135 12:48:17 -5495.834454 0.0164 MDMin: 136 12:48:17 -5495.834457 0.0123 MDMin: 137 12:48:18 -5495.834459 0.0057 MDMin: 138 12:48:19 -5495.834463 0.0076 MDMin: 139 12:48:20 -5495.834467 0.0136 MDMin: 140 12:48:20 -5495.834470 0.0154 MDMin: 141 12:48:21 -5495.834472 0.0050 MDMin: 142 12:48:22 -5495.834474 0.0059 MDMin: 143 12:48:23 -5495.834478 0.0110 MDMin: 144 12:48:23 -5495.834481 0.0170 MDMin: 145 12:48:24 -5495.834483 0.0054 MDMin: 146 12:48:25 -5495.834485 0.0054 MDMin: 147 12:48:26 -5495.834489 0.0093 MDMin: 148 12:48:27 -5495.834492 0.0155 MDMin: 149 12:48:28 -5495.834494 0.0069 MDMin: 150 12:48:28 -5495.834495 0.0052 MDMin: 151 12:48:29 -5495.834498 0.0077 MDMin: 152 12:48:30 -5495.834501 0.0131 MDMin: 153 12:48:31 -5495.834503 0.0096 MDMin: 154 12:48:31 -5495.834504 0.0048 MDMin: 155 12:48:31 -5495.834506 0.0061 MDMin: 156 12:48:32 -5495.834509 0.0108 MDMin: 157 12:48:33 -5495.834511 0.0121 MDMin: 158 12:48:33 -5495.834512 0.0044 MDMin: 159 12:48:34 -5495.834514 0.0049 MDMin: 160 12:48:35 -5495.834516 0.0091 MDMin: 161 12:48:35 -5495.834518 0.0131 MDMin: 162 12:48:36 -5495.834520 0.0051 MDMin: 163 12:48:37 -5495.834521 0.0044 MDMin: 164 12:48:37 -5495.834523 0.0079 MDMin: 165 12:48:38 -5495.834525 0.0124 MDMin: 166 12:48:39 -5495.834526 0.0067 MDMin: 167 12:48:40 -5495.834527 0.0047 MDMin: 168 12:48:41 -5495.834529 0.0070 MDMin: 169 12:48:41 -5495.834531 0.0107 MDMin: 170 12:48:42 -5495.834532 0.0083 MDMin: 171 12:48:43 -5495.834533 0.0046 MDMin: 172 12:48:44 -5495.834534 0.0058 MDMin: 173 12:48:44 -5495.834536 0.0093 MDMin: 174 12:48:45 -5495.834537 0.0096 MDMin: 175 12:48:45 -5495.834538 0.0044 MDMin: 176 12:48:46 -5495.834539 0.0049 MDMin: 177 12:48:47 -5495.834540 0.0079 MDMin: 178 12:48:48 -5495.834542 0.0100 MDMin: 179 12:48:49 -5495.834543 0.0046 MDMin: 180 12:48:50 -5495.834543 0.0044 MDMin: 181 12:48:50 -5495.834545 0.0066 MDMin: 182 12:48:51 -5495.834546 0.0095 MDMin: 183 12:48:51 -5495.834547 0.0053 MDMin: 184 12:48:52 -5495.834547 0.0042 MDMin: 185 12:48:53 -5495.834548 0.0055 MDMin: 186 12:48:54 -5495.834549 0.0083 MDMin: 187 12:48:54 -5495.834550 0.0062 MDMin: 188 12:48:55 -5495.834551 0.0044 MDMin: 189 12:48:56 -5495.834552 0.0049 MDMin: 190 12:48:57 -5495.834552 0.0069 MDMin: 191 12:48:57 -5495.834553 0.0068 MDMin: 192 12:48:58 -5495.834554 0.0043 MDMin: 193 12:48:59 -5495.834555 0.0046 MDMin: 194 12:49:00 -5495.834555 0.0061 MDMin: 195 12:49:00 -5495.834556 0.0071 MDMin: 196 12:49:01 -5495.834557 0.0046 MDMin: 197 12:49:01 -5495.834557 0.0044 MDMin: 198 12:49:02 -5495.834558 0.0054 MDMin: 199 12:49:04 -5495.834559 0.0069 MDMin: 200 12:49:04 -5495.834559 0.0050 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5495.833880 Iterations: 15 Function evaluations: 30 Formation Energy: 2.776874817137468 Migration Energy: 1.8443578129072193 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.8582981374570409, 2.782815773432958] [6, 1.848303871891403, 2.778957939486645] [7, 1.8443578129072193, 2.776874817137468] [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: [1.8582981374570409, 1.848303871891403] Fitting Results: (array([1.83457549, 2.96533154]), 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: [1.848303871891403, 1.8443578129072193] Fitting Results: (array([1.83764641, 2.30201274]), 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: [1.8582981374570409, 1.848303871891403, 1.8443578129072193] Fitting Results: (array([1.83595217, 2.77279398]), array([3.6578118e-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: [2.782815773432958, 2.778957939486645] Fitting Results: (array([2.77365872, 1.14463205]), 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: [2.778957939486645, 2.776874817137468] Fitting Results: (array([2.77333187, 1.21523125]), 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: [2.782815773432958, 2.778957939486645, 2.776874817137468] Fitting Results: (array([2.77351219, 1.16512446]), array([4.14358534e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.8376464055010489, 0.0016942342280670264] Vacancy Formation Energy: [2.7733318688900486, 0.00018032291407710233] 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" 1.8376464055010489 "source-unit" "eV" "source-std-uncert-value" 0.0016942342280670264 } "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" [ "hcp" ] } "host-a" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-c" { "source-value" 4.47700622565179 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } } { "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" 2.7733318688900486 "source-unit" "eV" "source-std-uncert-value" 0.00018032291407710233 } "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" [ "hcp" ] } "host-a" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "host-c" { "source-value" 4.47700622565179 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Re" ] } "reservoir-cohesive-potential-energy" { "source-value" -16.05972295628411 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.761161126119695 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.47700622565179 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Re" ] } } ]