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: Co EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005 hcp [2.5078655875355893, 4.070679123617886] 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 15:54:18 -1089.919249 1.5436 MDMin: 1 15:54:18 -1090.095501 1.1150 MDMin: 2 15:54:18 -1090.322444 0.2602 MDMin: 3 15:54:19 -1090.389517 0.1584 MDMin: 4 15:54:19 -1090.402929 0.1133 MDMin: 5 15:54:19 -1090.409660 0.0648 MDMin: 6 15:54:19 -1090.414248 0.1193 MDMin: 7 15:54:20 -1090.417429 0.3173 MDMin: 8 15:54:20 -1090.418234 0.0514 MDMin: 9 15:54:21 -1090.419576 0.0506 MDMin: 10 15:54:22 -1090.421133 0.0936 MDMin: 11 15:54:23 -1090.422099 0.1088 MDMin: 12 15:54:24 -1090.422471 0.0201 MDMin: 13 15:54:25 -1090.423230 0.0212 MDMin: 14 15:54:25 -1090.424184 0.0379 MDMin: 15 15:54:26 -1090.424863 0.0828 MDMin: 16 15:54:27 -1090.425031 0.0175 MDMin: 17 15:54:27 -1090.425466 0.0226 MDMin: 18 15:54:28 -1090.425913 0.0390 MDMin: 19 15:54:30 -1090.426150 0.0342 MDMin: 20 15:54:30 -1090.426288 0.0107 MDMin: 21 15:54:31 -1090.426546 0.0103 MDMin: 22 15:54:31 -1090.426878 0.0196 MDMin: 23 15:54:31 -1090.427169 0.0466 MDMin: 24 15:54:32 -1090.427257 0.0091 MDMin: 25 15:54:32 -1090.427401 0.0086 MDMin: 26 15:54:33 -1090.427592 0.0137 MDMin: 27 15:54:33 -1090.427768 0.0263 MDMin: 28 15:54:34 -1090.427839 0.0090 MDMin: 29 15:54:34 -1090.427930 0.0072 MDMin: 30 15:54:35 -1090.428057 0.0107 MDMin: 31 15:54:36 -1090.428193 0.0173 MDMin: 32 15:54:36 -1090.428262 0.0131 MDMin: 33 15:54:37 -1090.428312 0.0137 MDMin: 34 15:54:37 -1090.428395 0.0235 MDMin: 35 15:54:38 -1090.428496 0.0267 MDMin: 36 15:54:38 -1090.428565 0.0258 MDMin: 37 15:54:39 -1090.428603 0.0101 MDMin: 38 15:54:40 -1090.428653 0.0143 MDMin: 39 15:54:40 -1090.428713 0.0241 MDMin: 40 15:54:41 -1090.428760 0.0324 MDMin: 41 15:54:41 -1090.428788 0.0215 MDMin: 42 15:54:42 -1090.428824 0.0296 MDMin: 43 15:54:43 -1090.428867 0.0362 MDMin: 44 15:54:44 -1090.428900 0.0301 MDMin: 45 15:54:44 -1090.428926 0.0155 MDMin: 46 15:54:45 -1090.428956 0.0245 MDMin: 47 15:54:46 -1090.428989 0.0373 MDMin: 48 15:54:46 -1090.429011 0.0292 MDMin: 49 15:54:47 -1090.429031 0.0221 MDMin: 50 15:54:48 -1090.429055 0.0296 MDMin: 51 15:54:49 -1090.429078 0.0344 MDMin: 52 15:54:50 -1090.429097 0.0258 MDMin: 53 15:54:51 -1090.429114 0.0253 MDMin: 54 15:54:51 -1090.429134 0.0306 MDMin: 55 15:54:52 -1090.429152 0.0299 MDMin: 56 15:54:53 -1090.429166 0.0242 MDMin: 57 15:54:54 -1090.429182 0.0255 MDMin: 58 15:54:55 -1090.429198 0.0289 MDMin: 59 15:54:55 -1090.429212 0.0266 MDMin: 60 15:54:56 -1090.429225 0.0233 MDMin: 61 15:54:57 -1090.429238 0.0256 MDMin: 62 15:54:57 -1090.429251 0.0270 MDMin: 63 15:54:58 -1090.429263 0.0236 MDMin: 64 15:54:59 -1090.429274 0.0218 MDMin: 65 15:54:59 -1090.429286 0.0245 MDMin: 66 15:55:01 -1090.429296 0.0247 MDMin: 67 15:55:01 -1090.429306 0.0211 MDMin: 68 15:55:02 -1090.429316 0.0205 MDMin: 69 15:55:02 -1090.429326 0.0229 MDMin: 70 15:55:03 -1090.429335 0.0221 MDMin: 71 15:55:04 -1090.429343 0.0186 MDMin: 72 15:55:05 -1090.429352 0.0193 MDMin: 73 15:55:05 -1090.429360 0.0212 MDMin: 74 15:55:06 -1090.429368 0.0198 MDMin: 75 15:55:07 -1090.429375 0.0171 MDMin: 76 15:55:08 -1090.429383 0.0182 MDMin: 77 15:55:08 -1090.429390 0.0191 MDMin: 78 15:55:09 -1090.429397 0.0176 MDMin: 79 15:55:09 -1090.429403 0.0157 MDMin: 80 15:55:10 -1090.429410 0.0170 MDMin: 81 15:55:10 -1090.429416 0.0174 MDMin: 82 15:55:11 -1090.429422 0.0157 MDMin: 83 15:55:11 -1090.429428 0.0142 MDMin: 84 15:55:12 -1090.429433 0.0156 MDMin: 85 15:55:12 -1090.429439 0.0157 MDMin: 86 15:55:13 -1090.429443 0.0141 MDMin: 87 15:55:13 -1090.429449 0.0127 MDMin: 88 15:55:14 -1090.429453 0.0137 MDMin: 89 15:55:15 -1090.429458 0.0141 MDMin: 90 15:55:16 -1090.429463 0.0125 MDMin: 91 15:55:17 -1090.429467 0.0113 MDMin: 92 15:55:18 -1090.429471 0.0124 MDMin: 93 15:55:19 -1090.429476 0.0126 MDMin: 94 15:55:20 -1090.429479 0.0111 MDMin: 95 15:55:21 -1090.429483 0.0101 MDMin: 96 15:55:21 -1090.429487 0.0111 MDMin: 97 15:55:23 -1090.429491 0.0113 MDMin: 98 15:55:24 -1090.429494 0.0099 MDMin: 99 15:55:24 -1090.429497 0.0090 MDMin: 100 15:55:25 -1090.429501 0.0099 MDMin: 101 15:55:25 -1090.429504 0.0100 MDMin: 102 15:55:26 -1090.429507 0.0087 MDMin: 103 15:55:27 -1090.429509 0.0085 MDMin: 104 15:55:27 -1090.429513 0.0090 MDMin: 105 15:55:28 -1090.429515 0.0091 MDMin: 106 15:55:28 -1090.429518 0.0078 MDMin: 107 15:55:29 -1090.429520 0.0077 MDMin: 108 15:55:30 -1090.429523 0.0081 MDMin: 109 15:55:31 -1090.429525 0.0073 MDMin: 110 15:55:32 -1090.429528 0.0068 MDMin: 111 15:55:32 -1090.429530 0.0067 MDMin: 112 15:55:33 -1090.429532 0.0070 MDMin: 113 15:55:34 -1090.429534 0.0064 MDMin: 114 15:55:35 -1090.429537 0.0059 MDMin: 115 15:55:35 -1090.429539 0.0059 MDMin: 116 15:55:36 -1090.429541 0.0061 MDMin: 117 15:55:37 -1090.429543 0.0056 MDMin: 118 15:55:38 -1090.429544 0.0052 MDMin: 119 15:55:38 -1090.429546 0.0051 MDMin: 120 15:55:39 -1090.429548 0.0052 MDMin: 121 15:55:40 -1090.429550 0.0049 MDMin: 122 15:55:40 -1090.429551 0.0046 MDMin: 123 15:55:41 -1090.429553 0.0044 MDMin: 124 15:55:41 -1090.429555 0.0045 MDMin: 125 15:55:42 -1090.429556 0.0042 MDMin: 126 15:55:43 -1090.429558 0.0040 MDMin: 127 15:55:43 -1090.429559 0.0038 MDMin: 128 15:55:44 -1090.429561 0.0038 MDMin: 129 15:55:45 -1090.429562 0.0036 MDMin: 130 15:55:46 -1090.429564 0.0034 MDMin: 131 15:55:46 -1090.429565 0.0032 MDMin: 132 15:55:47 -1090.429566 0.0032 MDMin: 133 15:55:48 -1090.429568 0.0031 MDMin: 134 15:55:48 -1090.429569 0.0029 MDMin: 135 15:55:49 -1090.429570 0.0027 MDMin: 136 15:55:50 -1090.429571 0.0027 MDMin: 137 15:55:51 -1090.429573 0.0026 MDMin: 138 15:55:51 -1090.429574 0.0025 MDMin: 139 15:55:52 -1090.429575 0.0023 MDMin: 140 15:55:53 -1090.429576 0.0023 MDMin: 141 15:55:54 -1090.429577 0.0021 MDMin: 142 15:55:55 -1090.429578 0.0021 MDMin: 143 15:55:56 -1090.429580 0.0019 MDMin: 144 15:55:56 -1090.429580 0.0019 MDMin: 145 15:55:57 -1090.429582 0.0017 MDMin: 146 15:55:58 -1090.429583 0.0017 MDMin: 147 15:55:59 -1090.429584 0.0016 MDMin: 148 15:55:59 -1090.429584 0.0016 MDMin: 149 15:56:00 -1090.429586 0.0016 MDMin: 150 15:56:01 -1090.429586 0.0016 MDMin: 151 15:56:01 -1090.429588 0.0016 MDMin: 152 15:56:02 -1090.429588 0.0016 MDMin: 153 15:56:03 -1090.429589 0.0016 MDMin: 154 15:56:03 -1090.429590 0.0016 MDMin: 155 15:56:04 -1090.429591 0.0016 MDMin: 156 15:56:04 -1090.429592 0.0016 MDMin: 157 15:56:06 -1090.429593 0.0011 MDMin: 158 15:56:07 -1090.429593 0.0022 MDMin: 159 15:56:08 -1090.429594 0.0014 MDMin: 160 15:56:09 -1090.429595 0.0016 MDMin: 161 15:56:10 -1090.429596 0.0021 MDMin: 162 15:56:11 -1090.429596 0.0015 MDMin: 163 15:56:11 -1090.429597 0.0018 MDMin: 164 15:56:12 -1090.429598 0.0014 MDMin: 165 15:56:13 -1090.429599 0.0016 MDMin: 166 15:56:14 -1090.429600 0.0015 MDMin: 167 15:56:15 -1090.429600 0.0016 MDMin: 168 15:56:15 -1090.429601 0.0015 MDMin: 169 15:56:16 -1090.429601 0.0015 MDMin: 170 15:56:16 -1090.429602 0.0015 MDMin: 171 15:56:17 -1090.429603 0.0015 MDMin: 172 15:56:17 -1090.429603 0.0015 MDMin: 173 15:56:18 -1090.429604 0.0015 MDMin: 174 15:56:19 -1090.429604 0.0015 MDMin: 175 15:56:19 -1090.429605 0.0015 MDMin: 176 15:56:20 -1090.429605 0.0015 MDMin: 177 15:56:20 -1090.429606 0.0015 MDMin: 178 15:56:21 -1090.429606 0.0015 MDMin: 179 15:56:22 -1090.429607 0.0015 MDMin: 180 15:56:23 -1090.429607 0.0015 MDMin: 181 15:56:23 -1090.429608 0.0015 MDMin: 182 15:56:24 -1090.429608 0.0015 MDMin: 183 15:56:25 -1090.429609 0.0015 MDMin: 184 15:56:25 -1090.429609 0.0011 MDMin: 185 15:56:25 -1090.429609 0.0022 MDMin: 186 15:56:26 -1090.429610 0.0016 MDMin: 187 15:56:27 -1090.429611 0.0008 Optimization terminated successfully. Current function value: 1090.423634 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4487978046679473 Migration Energy: 1.2207176000656546 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:56:29 -1888.886315 1.5445 MDMin: 1 15:56:30 -1889.062751 1.1155 MDMin: 2 15:56:30 -1889.289746 0.2594 MDMin: 3 15:56:30 -1889.355223 0.1573 MDMin: 4 15:56:31 -1889.368909 0.0919 MDMin: 5 15:56:32 -1889.374918 0.0621 MDMin: 6 15:56:33 -1889.379337 0.1155 MDMin: 7 15:56:33 -1889.382235 0.2018 MDMin: 8 15:56:34 -1889.383200 0.0585 MDMin: 9 15:56:35 -1889.384597 0.0576 MDMin: 10 15:56:35 -1889.386090 0.1069 MDMin: 11 15:56:36 -1889.386998 0.1024 MDMin: 12 15:56:37 -1889.387444 0.0211 MDMin: 13 15:56:37 -1889.388248 0.0262 MDMin: 14 15:56:38 -1889.389228 0.0360 MDMin: 15 15:56:39 -1889.389885 0.0674 MDMin: 16 15:56:40 -1889.390079 0.0146 MDMin: 17 15:56:41 -1889.390583 0.0145 MDMin: 18 15:56:41 -1889.391184 0.0329 MDMin: 19 15:56:42 -1889.391549 0.0432 MDMin: 20 15:56:43 -1889.391653 0.0121 MDMin: 21 15:56:44 -1889.391955 0.0187 MDMin: 22 15:56:45 -1889.392243 0.0272 MDMin: 23 15:56:46 -1889.392397 0.0207 MDMin: 24 15:56:47 -1889.392503 0.0097 MDMin: 25 15:56:48 -1889.392686 0.0098 MDMin: 26 15:56:49 -1889.392913 0.0190 MDMin: 27 15:56:50 -1889.393071 0.0249 MDMin: 28 15:56:51 -1889.393130 0.0059 MDMin: 29 15:56:51 -1889.393261 0.0054 MDMin: 30 15:56:52 -1889.393443 0.0062 MDMin: 31 15:56:53 -1889.393652 0.0156 MDMin: 32 15:56:53 -1889.393766 0.0354 MDMin: 33 15:56:54 -1889.393790 0.0100 MDMin: 34 15:56:55 -1889.393876 0.0131 MDMin: 35 15:56:56 -1889.393927 0.0090 MDMin: 36 15:56:57 -1889.393981 0.0172 MDMin: 37 15:56:57 -1889.394052 0.0258 MDMin: 38 15:56:58 -1889.394113 0.0399 MDMin: 39 15:56:58 -1889.394149 0.0275 MDMin: 40 15:56:58 -1889.394184 0.0224 MDMin: 41 15:56:59 -1889.394228 0.0298 MDMin: 42 15:56:59 -1889.394272 0.0374 MDMin: 43 15:57:00 -1889.394302 0.0278 MDMin: 44 15:57:00 -1889.394330 0.0249 MDMin: 45 15:57:01 -1889.394366 0.0317 MDMin: 46 15:57:02 -1889.394399 0.0355 MDMin: 47 15:57:02 -1889.394425 0.0276 MDMin: 48 15:57:03 -1889.394452 0.0270 MDMin: 49 15:57:03 -1889.394480 0.0325 MDMin: 50 15:57:04 -1889.394508 0.0323 MDMin: 51 15:57:04 -1889.394530 0.0264 MDMin: 52 15:57:05 -1889.394554 0.0278 MDMin: 53 15:57:05 -1889.394579 0.0319 MDMin: 54 15:57:06 -1889.394601 0.0296 MDMin: 55 15:57:07 -1889.394621 0.0244 MDMin: 56 15:57:08 -1889.394642 0.0269 MDMin: 57 15:57:09 -1889.394664 0.0309 MDMin: 58 15:57:09 -1889.394683 0.0273 MDMin: 59 15:57:10 -1889.394700 0.0221 MDMin: 60 15:57:11 -1889.394720 0.0252 MDMin: 61 15:57:12 -1889.394740 0.0298 MDMin: 62 15:57:13 -1889.394756 0.0253 MDMin: 63 15:57:13 -1889.394771 0.0187 MDMin: 64 15:57:14 -1889.394789 0.0226 MDMin: 65 15:57:15 -1889.394807 0.0297 MDMin: 66 15:57:15 -1889.394821 0.0238 MDMin: 67 15:57:16 -1889.394834 0.0136 MDMin: 68 15:57:16 -1889.394850 0.0183 MDMin: 69 15:57:17 -1889.394868 0.0311 MDMin: 70 15:57:18 -1889.394881 0.0229 MDMin: 71 15:57:18 -1889.394890 0.0067 MDMin: 72 15:57:18 -1889.394907 0.0111 MDMin: 73 15:57:18 -1889.394927 0.0294 MDMin: 74 15:57:19 -1889.394939 0.0239 MDMin: 75 15:57:21 -1889.394946 0.0042 MDMin: 76 15:57:21 -1889.394961 0.0081 MDMin: 77 15:57:22 -1889.394984 0.0202 MDMin: 78 15:57:23 -1889.395001 0.0435 MDMin: 79 15:57:24 -1889.395007 0.0117 MDMin: 80 15:57:25 -1889.395016 0.0090 MDMin: 81 15:57:26 -1889.395029 0.0145 MDMin: 82 15:57:26 -1889.395041 0.0266 MDMin: 83 15:57:27 -1889.395048 0.0147 MDMin: 84 15:57:28 -1889.395054 0.0048 MDMin: 85 15:57:29 -1889.395065 0.0079 MDMin: 86 15:57:30 -1889.395078 0.0206 MDMin: 87 15:57:31 -1889.395086 0.0170 MDMin: 88 15:57:31 -1889.395090 0.0024 MDMin: 89 15:57:32 -1889.395099 0.0039 MDMin: 90 15:57:33 -1889.395114 0.0105 MDMin: 91 15:57:34 -1889.395128 0.0362 MDMin: 92 15:57:34 -1889.395133 0.0144 MDMin: 93 15:57:35 -1889.395137 0.0024 MDMin: 94 15:57:36 -1889.395144 0.0027 MDMin: 95 15:57:37 -1889.395156 0.0054 MDMin: 96 15:57:37 -1889.395167 0.0112 MDMin: 97 15:57:38 -1889.395171 0.0022 MDMin: 98 15:57:39 -1889.395176 0.0020 MDMin: 99 15:57:40 -1889.395184 0.0040 MDMin: 100 15:57:41 -1889.395192 0.0093 MDMin: 101 15:57:41 -1889.395196 0.0068 MDMin: 102 15:57:42 -1889.395200 0.0040 MDMin: 103 15:57:42 -1889.395205 0.0060 MDMin: 104 15:57:43 -1889.395212 0.0124 MDMin: 105 15:57:44 -1889.395216 0.0102 MDMin: 106 15:57:45 -1889.395218 0.0027 MDMin: 107 15:57:46 -1889.395223 0.0032 MDMin: 108 15:57:47 -1889.395229 0.0065 MDMin: 109 15:57:48 -1889.395233 0.0082 MDMin: 110 15:57:48 -1889.395236 0.0017 MDMin: 111 15:57:49 -1889.395239 0.0019 MDMin: 112 15:57:50 -1889.395244 0.0040 MDMin: 113 15:57:50 -1889.395249 0.0070 MDMin: 114 15:57:51 -1889.395252 0.0021 MDMin: 115 15:57:52 -1889.395254 0.0017 MDMin: 116 15:57:52 -1889.395258 0.0028 MDMin: 117 15:57:53 -1889.395262 0.0048 MDMin: 118 15:57:54 -1889.395265 0.0028 MDMin: 119 15:57:54 -1889.395267 0.0016 MDMin: 120 15:57:55 -1889.395270 0.0021 MDMin: 121 15:57:55 -1889.395273 0.0038 MDMin: 122 15:57:55 -1889.395276 0.0036 MDMin: 123 15:57:56 -1889.395278 0.0016 MDMin: 124 15:57:56 -1889.395280 0.0017 MDMin: 125 15:57:57 -1889.395283 0.0031 MDMin: 126 15:57:58 -1889.395286 0.0037 MDMin: 127 15:57:59 -1889.395287 0.0016 MDMin: 128 15:58:00 -1889.395289 0.0017 MDMin: 129 15:58:01 -1889.395292 0.0023 MDMin: 130 15:58:01 -1889.395294 0.0030 MDMin: 131 15:58:02 -1889.395296 0.0018 MDMin: 132 15:58:03 -1889.395297 0.0016 MDMin: 133 15:58:03 -1889.395300 0.0018 MDMin: 134 15:58:04 -1889.395302 0.0024 MDMin: 135 15:58:05 -1889.395304 0.0018 MDMin: 136 15:58:06 -1889.395305 0.0015 MDMin: 137 15:58:07 -1889.395307 0.0017 MDMin: 138 15:58:07 -1889.395308 0.0019 MDMin: 139 15:58:08 -1889.395310 0.0018 MDMin: 140 15:58:09 -1889.395311 0.0019 MDMin: 141 15:58:09 -1889.395313 0.0014 MDMin: 142 15:58:10 -1889.395314 0.0018 MDMin: 143 15:58:10 -1889.395316 0.0017 MDMin: 144 15:58:11 -1889.395317 0.0018 MDMin: 145 15:58:12 -1889.395318 0.0013 MDMin: 146 15:58:12 -1889.395319 0.0018 MDMin: 147 15:58:12 -1889.395321 0.0015 MDMin: 148 15:58:13 -1889.395322 0.0018 MDMin: 149 15:58:14 -1889.395323 0.0012 MDMin: 150 15:58:15 -1889.395324 0.0018 MDMin: 151 15:58:16 -1889.395326 0.0013 MDMin: 152 15:58:16 -1889.395326 0.0019 MDMin: 153 15:58:17 -1889.395328 0.0012 MDMin: 154 15:58:17 -1889.395329 0.0018 MDMin: 155 15:58:17 -1889.395330 0.0011 MDMin: 156 15:58:18 -1889.395331 0.0019 MDMin: 157 15:58:19 -1889.395332 0.0012 MDMin: 158 15:58:19 -1889.395333 0.0018 MDMin: 159 15:58:20 -1889.395334 0.0011 MDMin: 160 15:58:21 -1889.395335 0.0019 MDMin: 161 15:58:21 -1889.395336 0.0011 MDMin: 162 15:58:22 -1889.395337 0.0018 MDMin: 163 15:58:23 -1889.395338 0.0011 MDMin: 164 15:58:23 -1889.395338 0.0019 MDMin: 165 15:58:23 -1889.395340 0.0011 MDMin: 166 15:58:24 -1889.395340 0.0019 MDMin: 167 15:58:25 -1889.395341 0.0011 MDMin: 168 15:58:26 -1889.395342 0.0019 MDMin: 169 15:58:26 -1889.395343 0.0014 MDMin: 170 15:58:27 -1889.395344 0.0016 MDMin: 171 15:58:27 -1889.395344 0.0016 MDMin: 172 15:58:27 -1889.395345 0.0017 MDMin: 173 15:58:27 -1889.395346 0.0017 MDMin: 174 15:58:28 -1889.395347 0.0017 MDMin: 175 15:58:28 -1889.395348 0.0016 MDMin: 176 15:58:28 -1889.395349 0.0017 MDMin: 177 15:58:29 -1889.395349 0.0016 MDMin: 178 15:58:30 -1889.395350 0.0016 MDMin: 179 15:58:30 -1889.395351 0.0016 MDMin: 180 15:58:31 -1889.395352 0.0016 MDMin: 181 15:58:31 -1889.395352 0.0016 MDMin: 182 15:58:31 -1889.395353 0.0016 MDMin: 183 15:58:32 -1889.395354 0.0016 MDMin: 184 15:58:33 -1889.395354 0.0016 MDMin: 185 15:58:34 -1889.395355 0.0016 MDMin: 186 15:58:34 -1889.395356 0.0016 MDMin: 187 15:58:35 -1889.395356 0.0015 MDMin: 188 15:58:36 -1889.395357 0.0015 MDMin: 189 15:58:36 -1889.395357 0.0015 MDMin: 190 15:58:36 -1889.395358 0.0015 MDMin: 191 15:58:37 -1889.395358 0.0015 MDMin: 192 15:58:38 -1889.395359 0.0015 MDMin: 193 15:58:38 -1889.395359 0.0015 MDMin: 194 15:58:39 -1889.395360 0.0010 MDMin: 195 15:58:39 -1889.395360 0.0022 MDMin: 196 15:58:39 -1889.395361 0.0012 MDMin: 197 15:58:40 -1889.395362 0.0021 MDMin: 198 15:58:40 -1889.395363 0.0014 MDMin: 199 15:58:41 -1889.395363 0.0020 MDMin: 200 15:58:42 -1889.395364 0.0014 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1889.389370 Iterations: 15 Function evaluations: 30 Formation Energy: 1.448634192617419 Migration Energy: 1.2228279306950753 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:58:43 -3003.928746 1.5452 MDMin: 1 15:58:44 -3004.105306 1.1158 MDMin: 2 15:58:45 -3004.332390 0.2591 MDMin: 3 15:58:46 -3004.397577 0.1574 MDMin: 4 15:58:46 -3004.411153 0.0892 MDMin: 5 15:58:47 -3004.416932 0.0615 MDMin: 6 15:58:47 -3004.421120 0.1056 MDMin: 7 15:58:48 -3004.423768 0.1332 MDMin: 8 15:58:49 -3004.424674 0.0461 MDMin: 9 15:58:50 -3004.426115 0.0524 MDMin: 10 15:58:51 -3004.427629 0.1058 MDMin: 11 15:58:51 -3004.428478 0.0980 MDMin: 12 15:58:52 -3004.428905 0.0194 MDMin: 13 15:58:53 -3004.429739 0.0228 MDMin: 14 15:58:53 -3004.430788 0.0347 MDMin: 15 15:58:54 -3004.431585 0.0729 MDMin: 16 15:58:55 -3004.431791 0.0137 MDMin: 17 15:58:55 -3004.432294 0.0125 MDMin: 18 15:58:56 -3004.432923 0.0264 MDMin: 19 15:58:57 -3004.433388 0.0493 MDMin: 20 15:58:58 -3004.433508 0.0121 MDMin: 21 15:58:58 -3004.433800 0.0105 MDMin: 22 15:58:59 -3004.434146 0.0203 MDMin: 23 15:59:00 -3004.434374 0.0237 MDMin: 24 15:59:01 -3004.434460 0.0079 MDMin: 25 15:59:01 -3004.434645 0.0093 MDMin: 26 15:59:02 -3004.434884 0.0160 MDMin: 27 15:59:03 -3004.435084 0.0370 MDMin: 28 15:59:03 -3004.435144 0.0059 MDMin: 29 15:59:04 -3004.435251 0.0064 MDMin: 30 15:59:05 -3004.435399 0.0093 MDMin: 31 15:59:05 -3004.435544 0.0193 MDMin: 32 15:59:06 -3004.435606 0.0130 MDMin: 33 15:59:07 -3004.435646 0.0085 MDMin: 34 15:59:08 -3004.435726 0.0229 MDMin: 35 15:59:09 -3004.435825 0.0381 MDMin: 36 15:59:09 -3004.435910 0.0639 MDMin: 37 15:59:10 -3004.435937 0.0169 MDMin: 38 15:59:11 -3004.435980 0.0259 MDMin: 39 15:59:12 -3004.436032 0.0263 MDMin: 40 15:59:13 -3004.436075 0.0365 MDMin: 41 15:59:14 -3004.436103 0.0250 MDMin: 42 15:59:15 -3004.436134 0.0290 MDMin: 43 15:59:15 -3004.436170 0.0339 MDMin: 44 15:59:17 -3004.436201 0.0303 MDMin: 45 15:59:18 -3004.436225 0.0264 MDMin: 46 15:59:18 -3004.436252 0.0290 MDMin: 47 15:59:18 -3004.436281 0.0328 MDMin: 48 15:59:19 -3004.436304 0.0298 MDMin: 49 15:59:19 -3004.436327 0.0270 MDMin: 50 15:59:20 -3004.436351 0.0294 MDMin: 51 15:59:20 -3004.436374 0.0312 MDMin: 52 15:59:21 -3004.436396 0.0284 MDMin: 53 15:59:22 -3004.436415 0.0267 MDMin: 54 15:59:23 -3004.436437 0.0285 MDMin: 55 15:59:23 -3004.436458 0.0296 MDMin: 56 15:59:24 -3004.436476 0.0273 MDMin: 57 15:59:25 -3004.436495 0.0254 MDMin: 58 15:59:25 -3004.436513 0.0271 MDMin: 59 15:59:26 -3004.436532 0.0280 MDMin: 60 15:59:27 -3004.436549 0.0258 MDMin: 61 15:59:28 -3004.436565 0.0236 MDMin: 62 15:59:28 -3004.436583 0.0252 MDMin: 63 15:59:29 -3004.436599 0.0266 MDMin: 64 15:59:29 -3004.436615 0.0244 MDMin: 65 15:59:30 -3004.436629 0.0213 MDMin: 66 15:59:31 -3004.436645 0.0231 MDMin: 67 15:59:32 -3004.436661 0.0257 MDMin: 68 15:59:32 -3004.436674 0.0230 MDMin: 69 15:59:33 -3004.436688 0.0179 MDMin: 70 15:59:34 -3004.436702 0.0204 MDMin: 71 15:59:35 -3004.436718 0.0259 MDMin: 72 15:59:36 -3004.436729 0.0219 MDMin: 73 15:59:38 -3004.436741 0.0133 MDMin: 74 15:59:38 -3004.436755 0.0168 MDMin: 75 15:59:39 -3004.436770 0.0268 MDMin: 76 15:59:40 -3004.436781 0.0209 MDMin: 77 15:59:41 -3004.436790 0.0079 MDMin: 78 15:59:42 -3004.436804 0.0117 MDMin: 79 15:59:43 -3004.436820 0.0259 MDMin: 80 15:59:44 -3004.436831 0.0208 MDMin: 81 15:59:44 -3004.436838 0.0043 MDMin: 82 15:59:45 -3004.436851 0.0047 MDMin: 83 15:59:45 -3004.436870 0.0101 MDMin: 84 15:59:46 -3004.436885 0.0146 MDMin: 85 15:59:47 -3004.436890 0.0016 MDMin: 86 15:59:47 -3004.436902 0.0022 MDMin: 87 15:59:48 -3004.436920 0.0069 MDMin: 88 15:59:48 -3004.436939 0.0176 MDMin: 89 15:59:49 -3004.436946 0.0067 MDMin: 90 15:59:50 -3004.436952 0.0031 MDMin: 91 15:59:50 -3004.436963 0.0057 MDMin: 92 15:59:51 -3004.436978 0.0140 MDMin: 93 15:59:52 -3004.436990 0.0300 MDMin: 94 15:59:52 -3004.436994 0.0084 MDMin: 95 15:59:53 -3004.437001 0.0098 MDMin: 96 15:59:54 -3004.437013 0.0173 MDMin: 97 15:59:55 -3004.437022 0.0317 MDMin: 98 15:59:55 -3004.437027 0.0124 MDMin: 99 15:59:56 -3004.437032 0.0055 MDMin: 100 15:59:57 -3004.437041 0.0083 MDMin: 101 15:59:58 -3004.437050 0.0198 MDMin: 102 15:59:58 -3004.437056 0.0136 MDMin: 103 15:59:58 -3004.437059 0.0023 MDMin: 104 15:59:59 -3004.437066 0.0031 MDMin: 105 16:00:00 -3004.437077 0.0069 MDMin: 106 16:00:01 -3004.437086 0.0138 MDMin: 107 16:00:02 -3004.437090 0.0027 MDMin: 108 16:00:02 -3004.437095 0.0024 MDMin: 109 16:00:03 -3004.437103 0.0043 MDMin: 110 16:00:04 -3004.437111 0.0084 MDMin: 111 16:00:04 -3004.437116 0.0045 MDMin: 112 16:00:05 -3004.437120 0.0020 MDMin: 113 16:00:05 -3004.437125 0.0025 MDMin: 114 16:00:06 -3004.437132 0.0048 MDMin: 115 16:00:06 -3004.437138 0.0056 MDMin: 116 16:00:07 -3004.437141 0.0017 MDMin: 117 16:00:07 -3004.437146 0.0022 MDMin: 118 16:00:08 -3004.437152 0.0044 MDMin: 119 16:00:09 -3004.437157 0.0075 MDMin: 120 16:00:09 -3004.437160 0.0028 MDMin: 121 16:00:10 -3004.437163 0.0025 MDMin: 122 16:00:11 -3004.437168 0.0043 MDMin: 123 16:00:12 -3004.437173 0.0071 MDMin: 124 16:00:12 -3004.437176 0.0038 MDMin: 125 16:00:13 -3004.437178 0.0027 MDMin: 126 16:00:14 -3004.437182 0.0038 MDMin: 127 16:00:14 -3004.437186 0.0056 MDMin: 128 16:00:15 -3004.437189 0.0043 MDMin: 129 16:00:16 -3004.437192 0.0026 MDMin: 130 16:00:17 -3004.437195 0.0032 MDMin: 131 16:00:18 -3004.437199 0.0047 MDMin: 132 16:00:18 -3004.437202 0.0047 MDMin: 133 16:00:19 -3004.437204 0.0025 MDMin: 134 16:00:19 -3004.437207 0.0027 MDMin: 135 16:00:19 -3004.437210 0.0039 MDMin: 136 16:00:20 -3004.437213 0.0045 MDMin: 137 16:00:21 -3004.437215 0.0026 MDMin: 138 16:00:22 -3004.437217 0.0024 MDMin: 139 16:00:23 -3004.437220 0.0032 MDMin: 140 16:00:24 -3004.437223 0.0040 MDMin: 141 16:00:24 -3004.437225 0.0028 MDMin: 142 16:00:25 -3004.437227 0.0022 MDMin: 143 16:00:26 -3004.437230 0.0026 MDMin: 144 16:00:26 -3004.437232 0.0033 MDMin: 145 16:00:27 -3004.437234 0.0028 MDMin: 146 16:00:28 -3004.437236 0.0020 MDMin: 147 16:00:28 -3004.437238 0.0021 MDMin: 148 16:00:29 -3004.437240 0.0026 MDMin: 149 16:00:29 -3004.437243 0.0025 MDMin: 150 16:00:29 -3004.437244 0.0022 MDMin: 151 16:00:30 -3004.437246 0.0018 MDMin: 152 16:00:30 -3004.437248 0.0021 MDMin: 153 16:00:31 -3004.437250 0.0020 MDMin: 154 16:00:31 -3004.437251 0.0019 MDMin: 155 16:00:31 -3004.437253 0.0014 MDMin: 156 16:00:32 -3004.437254 0.0019 MDMin: 157 16:00:32 -3004.437256 0.0017 MDMin: 158 16:00:33 -3004.437258 0.0019 MDMin: 159 16:00:33 -3004.437259 0.0014 MDMin: 160 16:00:34 -3004.437260 0.0017 MDMin: 161 16:00:34 -3004.437262 0.0017 MDMin: 162 16:00:35 -3004.437264 0.0017 MDMin: 163 16:00:35 -3004.437265 0.0016 MDMin: 164 16:00:36 -3004.437267 0.0016 MDMin: 165 16:00:36 -3004.437268 0.0017 MDMin: 166 16:00:37 -3004.437270 0.0017 MDMin: 167 16:00:37 -3004.437271 0.0017 MDMin: 168 16:00:38 -3004.437272 0.0016 MDMin: 169 16:00:38 -3004.437274 0.0017 MDMin: 170 16:00:39 -3004.437275 0.0017 MDMin: 171 16:00:39 -3004.437276 0.0017 MDMin: 172 16:00:40 -3004.437278 0.0017 MDMin: 173 16:00:40 -3004.437279 0.0017 MDMin: 174 16:00:41 -3004.437280 0.0017 MDMin: 175 16:00:41 -3004.437281 0.0017 MDMin: 176 16:00:42 -3004.437283 0.0017 MDMin: 177 16:00:43 -3004.437284 0.0017 MDMin: 178 16:00:44 -3004.437285 0.0016 MDMin: 179 16:00:44 -3004.437286 0.0016 MDMin: 180 16:00:45 -3004.437287 0.0016 MDMin: 181 16:00:46 -3004.437288 0.0016 MDMin: 182 16:00:47 -3004.437289 0.0009 Optimization terminated successfully. Current function value: 3004.431300 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4485628429574717 Migration Energy: 1.223780591839386 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2207176000656546, 1.4487978046679473] [6, 1.2228279306950753, 1.448634192617419] [7, 1.223780591839386, 1.4485628429574717] [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: [1.2207176000656546, 1.2228279306950753] Fitting Results: (array([ 1.22572674, -0.62614205]), 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: [1.2228279306950753, 1.223780591839386] Fitting Results: (array([ 1.22540087, -0.55575401]), 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: [1.2207176000656546, 1.2228279306950753, 1.223780591839386] Fitting Results: (array([ 1.22558065, -0.60571094]), array([4.11883682e-09]), 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: [1.4487978046679473, 1.448634192617419] Fitting Results: (array([1.44840945, 0.04854423]), 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: [1.448634192617419, 1.4485628429574717] Fitting Results: (array([1.44844149, 0.04162326]), 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: [1.4487978046679473, 1.448634192617419, 1.4485628429574717] Fitting Results: (array([1.44842381, 0.04653532]), array([3.98209561e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2254008659115996, 0.00017978359750547845] Vacancy Formation Energy: [1.4484414923547262, 1.7677409189120752e-05] 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" 1.2254008659115996 "source-unit" "eV" "source-std-uncert-value" 0.00017978359750547845 } "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" 2.5078655875355893 "source-unit" "angstrom" } "host-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-c" { "source-value" 4.070679123617886 "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" [ "Co" ] } } { "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" 1.4484414923547262 "source-unit" "eV" "source-std-uncert-value" 1.7677409189120752e-05 } "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" 2.5078655875355893 "source-unit" "angstrom" } "host-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "host-c" { "source-value" 4.070679123617886 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.779864651395336 "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" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5078655875355893 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.070679123617886 "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" [ "Co" ] } } ]