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 EAM_Dynamo_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_000 bcc [2.7947813645005226] 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 16:27:05 -1030.086163 1.6141 MDMin: 1 16:27:05 -1030.344955 0.9499 MDMin: 2 16:27:05 -1030.567994 0.3029 MDMin: 3 16:27:06 -1030.640208 0.2403 MDMin: 4 16:27:06 -1030.684156 0.1781 MDMin: 5 16:27:07 -1030.713650 0.1874 MDMin: 6 16:27:08 -1030.731483 0.1217 MDMin: 7 16:27:09 -1030.742968 0.1040 MDMin: 8 16:27:09 -1030.753211 0.0899 MDMin: 9 16:27:10 -1030.761720 0.0868 MDMin: 10 16:27:10 -1030.765644 0.0884 MDMin: 11 16:27:11 -1030.770845 0.0613 MDMin: 12 16:27:11 -1030.774028 0.0550 MDMin: 13 16:27:12 -1030.777674 0.0467 MDMin: 14 16:27:12 -1030.780416 0.0650 MDMin: 15 16:27:13 -1030.781370 0.0677 MDMin: 16 16:27:14 -1030.782093 0.0365 MDMin: 17 16:27:14 -1030.782820 0.0351 MDMin: 18 16:27:15 -1030.783371 0.0338 MDMin: 19 16:27:15 -1030.783890 0.0313 MDMin: 20 16:27:15 -1030.784363 0.0386 MDMin: 21 16:27:16 -1030.784710 0.0356 MDMin: 22 16:27:16 -1030.784930 0.0267 MDMin: 23 16:27:17 -1030.785201 0.0265 MDMin: 24 16:27:17 -1030.785465 0.0349 MDMin: 25 16:27:17 -1030.785691 0.0387 MDMin: 26 16:27:18 -1030.785815 0.0239 MDMin: 27 16:27:18 -1030.785952 0.0213 MDMin: 28 16:27:19 -1030.786112 0.0272 MDMin: 29 16:27:19 -1030.786254 0.0360 MDMin: 30 16:27:20 -1030.786344 0.0277 MDMin: 31 16:27:21 -1030.786410 0.0198 MDMin: 32 16:27:22 -1030.786500 0.0200 MDMin: 33 16:27:23 -1030.786594 0.0259 MDMin: 34 16:27:23 -1030.786663 0.0330 MDMin: 35 16:27:24 -1030.786704 0.0179 MDMin: 36 16:27:24 -1030.786750 0.0181 MDMin: 37 16:27:25 -1030.786814 0.0180 MDMin: 38 16:27:26 -1030.786866 0.0296 MDMin: 39 16:27:27 -1030.786897 0.0178 MDMin: 40 16:27:27 -1030.786923 0.0178 MDMin: 41 16:27:27 -1030.786956 0.0178 MDMin: 42 16:27:27 -1030.786997 0.0178 MDMin: 43 16:27:27 -1030.787025 0.0238 MDMin: 44 16:27:27 -1030.787042 0.0178 MDMin: 45 16:27:28 -1030.787062 0.0178 MDMin: 46 16:27:28 -1030.787089 0.0178 MDMin: 47 16:27:30 -1030.787116 0.0228 MDMin: 48 16:27:31 -1030.787130 0.0179 MDMin: 49 16:27:31 -1030.787141 0.0179 MDMin: 50 16:27:32 -1030.787156 0.0179 MDMin: 51 16:27:33 -1030.787177 0.0179 MDMin: 52 16:27:34 -1030.787194 0.0254 MDMin: 53 16:27:35 -1030.787203 0.0178 MDMin: 54 16:27:36 -1030.787212 0.0178 MDMin: 55 16:27:36 -1030.787224 0.0177 MDMin: 56 16:27:36 -1030.787238 0.0179 MDMin: 57 16:27:37 -1030.787248 0.0226 MDMin: 58 16:27:38 -1030.787254 0.0181 MDMin: 59 16:27:38 -1030.787261 0.0184 MDMin: 60 16:27:38 -1030.787273 0.0192 MDMin: 61 16:27:39 -1030.787283 0.0228 MDMin: 62 16:27:40 -1030.787290 0.0206 MDMin: 63 16:27:40 -1030.787294 0.0209 MDMin: 64 16:27:41 -1030.787300 0.0214 MDMin: 65 16:27:42 -1030.787309 0.0219 MDMin: 66 16:27:43 -1030.787318 0.0232 MDMin: 67 16:27:44 -1030.787323 0.0224 MDMin: 68 16:27:44 -1030.787326 0.0223 MDMin: 69 16:27:45 -1030.787331 0.0223 MDMin: 70 16:27:46 -1030.787339 0.0220 MDMin: 71 16:27:46 -1030.787346 0.0215 MDMin: 72 16:27:46 -1030.787351 0.0211 MDMin: 73 16:27:47 -1030.787353 0.0208 MDMin: 74 16:27:47 -1030.787356 0.0202 MDMin: 75 16:27:48 -1030.787362 0.0192 MDMin: 76 16:27:49 -1030.787369 0.0176 MDMin: 77 16:27:50 -1030.787356 0.0153 MDMin: 78 16:27:51 -1030.787276 0.0241 MDMin: 79 16:27:51 -1030.787366 0.0136 MDMin: 80 16:27:52 -1030.787388 0.0128 MDMin: 81 16:27:52 -1030.787406 0.0124 MDMin: 82 16:27:53 -1030.787409 0.0116 MDMin: 83 16:27:54 -1030.787412 0.0104 MDMin: 84 16:27:55 -1030.787407 0.0090 MDMin: 85 16:27:55 -1030.787374 0.0120 MDMin: 86 16:27:56 -1030.787426 0.0081 MDMin: 87 16:27:56 -1030.787428 0.0082 MDMin: 88 16:27:57 -1030.787430 0.0084 MDMin: 89 16:27:58 -1030.787433 0.0104 MDMin: 90 16:27:59 -1030.787435 0.0113 MDMin: 91 16:27:59 -1030.787437 0.0090 MDMin: 92 16:28:00 -1030.787438 0.0093 MDMin: 93 16:28:01 -1030.787441 0.0097 MDMin: 94 16:28:02 -1030.787443 0.0102 MDMin: 95 16:28:03 -1030.787445 0.0187 MDMin: 96 16:28:03 -1030.787447 0.0107 MDMin: 97 16:28:04 -1030.787448 0.0110 MDMin: 98 16:28:05 -1030.787451 0.0116 MDMin: 99 16:28:05 -1030.787453 0.0123 MDMin: 100 16:28:06 -1030.787456 0.0166 MDMin: 101 16:28:07 -1030.787459 0.0173 MDMin: 102 16:28:08 -1030.787460 0.0138 MDMin: 103 16:28:09 -1030.787461 0.0142 MDMin: 104 16:28:10 -1030.787463 0.0148 MDMin: 105 16:28:10 -1030.787464 0.0154 MDMin: 106 16:28:11 -1030.787465 0.0159 MDMin: 107 16:28:12 -1030.787466 0.0163 MDMin: 108 16:28:13 -1030.787467 0.0169 MDMin: 109 16:28:13 -1030.787469 0.0176 MDMin: 110 16:28:14 -1030.787470 0.0182 MDMin: 111 16:28:15 -1030.787471 0.0187 MDMin: 112 16:28:16 -1030.787472 0.0193 MDMin: 113 16:28:17 -1030.787474 0.0201 MDMin: 114 16:28:18 -1030.787475 0.0211 MDMin: 115 16:28:18 -1030.787476 0.0219 MDMin: 116 16:28:19 -1030.787477 0.0226 MDMin: 117 16:28:20 -1030.787478 0.0235 MDMin: 118 16:28:21 -1030.787479 0.0247 MDMin: 119 16:28:22 -1030.787481 0.0258 MDMin: 120 16:28:23 -1030.787482 0.0267 MDMin: 121 16:28:24 -1030.787483 0.0275 MDMin: 122 16:28:25 -1030.787483 0.0286 MDMin: 123 16:28:26 -1030.787485 0.0298 MDMin: 124 16:28:27 -1030.787486 0.0312 MDMin: 125 16:28:28 -1030.787487 0.0327 MDMin: 126 16:28:29 -1030.787488 0.0342 MDMin: 127 16:28:30 -1030.787489 0.0360 MDMin: 128 16:28:31 -1030.787490 0.0380 MDMin: 129 16:28:31 -1030.787491 0.0396 MDMin: 130 16:28:32 -1030.787492 0.0409 MDMin: 131 16:28:33 -1030.787493 0.0424 MDMin: 132 16:28:33 -1030.787494 0.0438 MDMin: 133 16:28:34 -1030.787495 0.0451 MDMin: 134 16:28:35 -1030.787496 0.0459 MDMin: 135 16:28:35 -1030.787497 0.0464 MDMin: 136 16:28:36 -1030.787498 0.0470 MDMin: 137 16:28:36 -1030.787499 0.0470 MDMin: 138 16:28:37 -1030.787500 0.0471 MDMin: 139 16:28:38 -1030.787500 0.0466 MDMin: 140 16:28:39 -1030.787501 0.0462 MDMin: 141 16:28:40 -1030.787502 0.0451 MDMin: 142 16:28:40 -1030.787503 0.0441 MDMin: 143 16:28:41 -1030.787504 0.0427 MDMin: 144 16:28:41 -1030.787505 0.0416 MDMin: 145 16:28:42 -1030.787506 0.0398 MDMin: 146 16:28:42 -1030.787507 0.0378 MDMin: 147 16:28:43 -1030.787507 0.0358 MDMin: 148 16:28:44 -1030.787508 0.0343 MDMin: 149 16:28:45 -1030.787509 0.0323 MDMin: 150 16:28:45 -1030.787510 0.0299 MDMin: 151 16:28:46 -1030.787511 0.0276 MDMin: 152 16:28:47 -1030.787511 0.0259 MDMin: 153 16:28:47 -1030.787512 0.0241 MDMin: 154 16:28:48 -1030.787513 0.0219 MDMin: 155 16:28:49 -1030.787513 0.0196 MDMin: 156 16:28:49 -1030.787514 0.0187 MDMin: 157 16:28:50 -1030.787515 0.0179 MDMin: 158 16:28:51 -1030.787516 0.0169 MDMin: 159 16:28:51 -1030.787517 0.0158 MDMin: 160 16:28:53 -1030.787518 0.0149 MDMin: 161 16:28:54 -1030.787518 0.0143 MDMin: 162 16:28:54 -1030.787519 0.0136 MDMin: 163 16:28:55 -1030.787519 0.0128 MDMin: 164 16:28:56 -1030.787521 0.0120 MDMin: 165 16:28:56 -1030.787521 0.0115 MDMin: 166 16:28:57 -1030.787522 0.0111 MDMin: 167 16:28:58 -1030.787523 0.0106 MDMin: 168 16:28:58 -1030.787524 0.0101 MDMin: 169 16:28:58 -1030.787524 0.0097 MDMin: 170 16:28:59 -1030.787525 0.0094 MDMin: 171 16:29:00 -1030.787525 0.0093 MDMin: 172 16:29:01 -1030.787526 0.0093 MDMin: 173 16:29:02 -1030.787527 0.0092 MDMin: 174 16:29:02 -1030.787528 0.0091 MDMin: 175 16:29:03 -1030.787529 0.0091 MDMin: 176 16:29:03 -1030.787529 0.0090 MDMin: 177 16:29:04 -1030.787529 0.0089 MDMin: 178 16:29:05 -1030.787531 0.0087 MDMin: 179 16:29:05 -1030.787531 0.0086 MDMin: 180 16:29:05 -1030.787532 0.0085 MDMin: 181 16:29:06 -1030.787533 0.0084 MDMin: 182 16:29:06 -1030.787534 0.0081 MDMin: 183 16:29:07 -1030.787534 0.0081 MDMin: 184 16:29:08 -1030.787535 0.0079 MDMin: 185 16:29:08 -1030.787535 0.0078 MDMin: 186 16:29:09 -1030.787536 0.0076 MDMin: 187 16:29:10 -1030.787537 0.0075 MDMin: 188 16:29:11 -1030.787538 0.0072 MDMin: 189 16:29:12 -1030.787538 0.0072 MDMin: 190 16:29:12 -1030.787539 0.0070 MDMin: 191 16:29:13 -1030.787540 0.0069 MDMin: 192 16:29:14 -1030.787540 0.0066 MDMin: 193 16:29:15 -1030.787541 0.0066 MDMin: 194 16:29:16 -1030.787542 0.0064 MDMin: 195 16:29:17 -1030.787542 0.0063 MDMin: 196 16:29:18 -1030.787543 0.0065 MDMin: 197 16:29:18 -1030.787544 0.0064 MDMin: 198 16:29:19 -1030.787544 0.0059 MDMin: 199 16:29:20 -1030.787544 0.0059 MDMin: 200 16:29:20 -1030.787546 0.0059 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1030.784541 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8427082127093399 Migration Energy: 0.3512362597775791 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:23 -1784.413107 1.6744 MDMin: 1 16:29:24 -1784.686785 0.9604 MDMin: 2 16:29:25 -1784.911387 0.3248 MDMin: 3 16:29:26 -1784.985122 0.2555 MDMin: 4 16:29:26 -1785.031726 0.1698 MDMin: 5 16:29:27 -1785.062896 0.2054 MDMin: 6 16:29:28 -1785.080561 0.1198 MDMin: 7 16:29:29 -1785.090875 0.0947 MDMin: 8 16:29:30 -1785.101483 0.0803 MDMin: 9 16:29:31 -1785.112602 0.0639 MDMin: 10 16:29:32 -1785.115973 0.1195 MDMin: 11 16:29:33 -1785.123357 0.0461 MDMin: 12 16:29:34 -1785.125741 0.0415 MDMin: 13 16:29:35 -1785.128595 0.0366 MDMin: 14 16:29:35 -1785.130460 0.0732 MDMin: 15 16:29:36 -1785.131800 0.0814 MDMin: 16 16:29:36 -1785.132388 0.0362 MDMin: 17 16:29:37 -1785.133191 0.0300 MDMin: 18 16:29:38 -1785.133901 0.0421 MDMin: 19 16:29:38 -1785.134456 0.0389 MDMin: 20 16:29:39 -1785.134882 0.0305 MDMin: 21 16:29:40 -1785.135262 0.0242 MDMin: 22 16:29:41 -1785.135635 0.0267 MDMin: 23 16:29:42 -1785.135986 0.0302 MDMin: 24 16:29:42 -1785.136219 0.0259 MDMin: 25 16:29:43 -1785.136421 0.0209 MDMin: 26 16:29:43 -1785.136646 0.0223 MDMin: 27 16:29:44 -1785.136847 0.0266 MDMin: 28 16:29:44 -1785.137011 0.0288 MDMin: 29 16:29:45 -1785.137126 0.0184 MDMin: 30 16:29:46 -1785.137244 0.0182 MDMin: 31 16:29:47 -1785.137384 0.0219 MDMin: 32 16:29:47 -1785.137483 0.0294 MDMin: 33 16:29:48 -1785.137560 0.0170 MDMin: 34 16:29:49 -1785.137632 0.0168 MDMin: 35 16:29:50 -1785.137705 0.0164 MDMin: 36 16:29:50 -1785.137787 0.0253 MDMin: 37 16:29:51 -1785.137836 0.0199 MDMin: 38 16:29:52 -1785.137878 0.0156 MDMin: 39 16:29:52 -1785.137924 0.0153 MDMin: 40 16:29:53 -1785.137975 0.0183 MDMin: 41 16:29:53 -1785.138021 0.0205 MDMin: 42 16:29:54 -1785.138045 0.0144 MDMin: 43 16:29:55 -1785.138076 0.0141 MDMin: 44 16:29:56 -1785.138106 0.0138 MDMin: 45 16:29:57 -1785.138143 0.0159 MDMin: 46 16:29:58 -1785.138163 0.0137 MDMin: 47 16:29:59 -1785.138183 0.0131 MDMin: 48 16:30:00 -1785.138203 0.0133 MDMin: 49 16:30:00 -1785.138229 0.0141 MDMin: 50 16:30:01 -1785.138250 0.0181 MDMin: 51 16:30:02 -1785.138264 0.0138 MDMin: 52 16:30:03 -1785.138278 0.0139 MDMin: 53 16:30:03 -1785.138296 0.0141 MDMin: 54 16:30:04 -1785.138314 0.0179 MDMin: 55 16:30:04 -1785.138329 0.0169 MDMin: 56 16:30:05 -1785.138337 0.0147 MDMin: 57 16:30:06 -1785.138351 0.0149 MDMin: 58 16:30:07 -1785.138365 0.0151 MDMin: 59 16:30:07 -1785.138380 0.0209 MDMin: 60 16:30:08 -1785.138388 0.0155 MDMin: 61 16:30:08 -1785.138397 0.0156 MDMin: 62 16:30:09 -1785.138408 0.0158 MDMin: 63 16:30:10 -1785.138421 0.0174 MDMin: 64 16:30:10 -1785.138430 0.0179 MDMin: 65 16:30:11 -1785.138436 0.0162 MDMin: 66 16:30:12 -1785.138445 0.0164 MDMin: 67 16:30:13 -1785.138454 0.0165 MDMin: 68 16:30:14 -1785.138466 0.0194 MDMin: 69 16:30:15 -1785.138472 0.0166 MDMin: 70 16:30:15 -1785.138477 0.0166 MDMin: 71 16:30:16 -1785.138485 0.0166 MDMin: 72 16:30:17 -1785.138494 0.0165 MDMin: 73 16:30:18 -1785.138502 0.0185 MDMin: 74 16:30:18 -1785.138507 0.0164 MDMin: 75 16:30:19 -1785.138512 0.0164 MDMin: 76 16:30:19 -1785.138520 0.0163 MDMin: 77 16:30:20 -1785.138528 0.0169 MDMin: 78 16:30:21 -1785.138533 0.0160 MDMin: 79 16:30:22 -1785.138537 0.0158 MDMin: 80 16:30:22 -1785.138543 0.0157 MDMin: 81 16:30:23 -1785.138550 0.0156 MDMin: 82 16:30:24 -1785.138557 0.0170 MDMin: 83 16:30:24 -1785.138561 0.0151 MDMin: 84 16:30:25 -1785.138565 0.0149 MDMin: 85 16:30:26 -1785.138571 0.0146 MDMin: 86 16:30:26 -1785.138576 0.0142 MDMin: 87 16:30:27 -1785.138581 0.0138 MDMin: 88 16:30:27 -1785.138584 0.0135 MDMin: 89 16:30:28 -1785.138588 0.0131 MDMin: 90 16:30:29 -1785.138594 0.0125 MDMin: 91 16:30:30 -1785.138600 0.0148 MDMin: 92 16:30:30 -1785.138603 0.0116 MDMin: 93 16:30:31 -1785.138606 0.0112 MDMin: 94 16:30:32 -1785.138610 0.0107 MDMin: 95 16:30:33 -1785.138615 0.0101 MDMin: 96 16:30:33 -1785.138620 0.0142 MDMin: 97 16:30:34 -1785.138623 0.0092 MDMin: 98 16:30:34 -1785.138626 0.0088 MDMin: 99 16:30:34 -1785.138630 0.0085 MDMin: 100 16:30:35 -1785.138634 0.0106 MDMin: 101 16:30:35 -1785.138638 0.0122 MDMin: 102 16:30:37 -1785.138640 0.0090 MDMin: 103 16:30:38 -1785.138643 0.0091 MDMin: 104 16:30:38 -1785.138647 0.0093 MDMin: 105 16:30:39 -1785.138651 0.0128 MDMin: 106 16:30:39 -1785.138654 0.0102 MDMin: 107 16:30:40 -1785.138656 0.0099 MDMin: 108 16:30:40 -1785.138658 0.0101 MDMin: 109 16:30:41 -1785.138662 0.0104 MDMin: 110 16:30:42 -1785.138665 0.0141 MDMin: 111 16:30:43 -1785.138668 0.0109 MDMin: 112 16:30:43 -1785.138670 0.0111 MDMin: 113 16:30:44 -1785.138672 0.0113 MDMin: 114 16:30:45 -1785.138675 0.0117 MDMin: 115 16:30:46 -1785.138678 0.0147 MDMin: 116 16:30:46 -1785.138680 0.0125 MDMin: 117 16:30:46 -1785.138682 0.0129 MDMin: 118 16:30:46 -1785.138684 0.0135 MDMin: 119 16:30:46 -1785.138687 0.0142 MDMin: 120 16:30:47 -1785.138689 0.0148 MDMin: 121 16:30:47 -1785.138691 0.0153 MDMin: 122 16:30:48 -1785.138693 0.0159 MDMin: 123 16:30:48 -1785.138695 0.0167 MDMin: 124 16:30:49 -1785.138698 0.0175 MDMin: 125 16:30:49 -1785.138699 0.0182 MDMin: 126 16:30:50 -1785.138701 0.0188 MDMin: 127 16:30:50 -1785.138703 0.0195 MDMin: 128 16:30:51 -1785.138705 0.0205 MDMin: 129 16:30:52 -1785.138707 0.0214 MDMin: 130 16:30:53 -1785.138709 0.0221 MDMin: 131 16:30:53 -1785.138710 0.0229 MDMin: 132 16:30:54 -1785.138712 0.0238 MDMin: 133 16:30:55 -1785.138714 0.0251 MDMin: 134 16:30:55 -1785.138715 0.0262 MDMin: 135 16:30:57 -1785.138717 0.0271 MDMin: 136 16:30:58 -1785.138718 0.0281 MDMin: 137 16:30:58 -1785.138720 0.0293 MDMin: 138 16:30:59 -1785.138721 0.0305 MDMin: 139 16:31:00 -1785.138723 0.0314 MDMin: 140 16:31:01 -1785.138724 0.0324 MDMin: 141 16:31:02 -1785.138726 0.0338 MDMin: 142 16:31:02 -1785.138727 0.0352 MDMin: 143 16:31:03 -1785.138729 0.0366 MDMin: 144 16:31:03 -1785.138730 0.0375 MDMin: 145 16:31:04 -1785.138731 0.0384 MDMin: 146 16:31:05 -1785.138732 0.0392 MDMin: 147 16:31:05 -1785.138734 0.0400 MDMin: 148 16:31:06 -1785.138735 0.0404 MDMin: 149 16:31:07 -1785.138736 0.0407 MDMin: 150 16:31:08 -1785.138737 0.0408 MDMin: 151 16:31:09 -1785.138738 0.0407 MDMin: 152 16:31:09 -1785.138740 0.0405 MDMin: 153 16:31:10 -1785.138741 0.0400 MDMin: 154 16:31:11 -1785.138742 0.0395 MDMin: 155 16:31:11 -1785.138743 0.0385 MDMin: 156 16:31:12 -1785.138744 0.0374 MDMin: 157 16:31:13 -1785.138745 0.0360 MDMin: 158 16:31:13 -1785.138746 0.0351 MDMin: 159 16:31:14 -1785.138747 0.0336 MDMin: 160 16:31:15 -1785.138748 0.0319 MDMin: 161 16:31:15 -1785.138749 0.0299 MDMin: 162 16:31:16 -1785.138751 0.0287 MDMin: 163 16:31:17 -1785.138751 0.0271 MDMin: 164 16:31:18 -1785.138752 0.0253 MDMin: 165 16:31:19 -1785.138753 0.0231 MDMin: 166 16:31:20 -1785.138755 0.0217 MDMin: 167 16:31:20 -1785.138755 0.0203 MDMin: 168 16:31:21 -1785.138756 0.0189 MDMin: 169 16:31:22 -1785.138757 0.0168 MDMin: 170 16:31:23 -1785.138758 0.0154 MDMin: 171 16:31:23 -1785.138759 0.0142 MDMin: 172 16:31:24 -1785.138760 0.0132 MDMin: 173 16:31:25 -1785.138761 0.0121 MDMin: 174 16:31:25 -1785.138761 0.0113 MDMin: 175 16:31:26 -1785.138763 0.0108 MDMin: 176 16:31:27 -1785.138763 0.0103 MDMin: 177 16:31:27 -1785.138764 0.0099 MDMin: 178 16:31:28 -1785.138765 0.0094 MDMin: 179 16:31:29 -1785.138766 0.0117 MDMin: 180 16:31:29 -1785.138767 0.0086 MDMin: 181 16:31:29 -1785.138767 0.0083 MDMin: 182 16:31:30 -1785.138767 0.0082 MDMin: 183 16:31:30 -1785.138769 0.0096 MDMin: 184 16:31:31 -1785.138769 0.0109 MDMin: 185 16:31:32 -1785.138770 0.0080 MDMin: 186 16:31:32 -1785.138770 0.0080 MDMin: 187 16:31:33 -1785.138771 0.0083 MDMin: 188 16:31:33 -1785.138772 0.0136 MDMin: 189 16:31:34 -1785.138773 0.0077 MDMin: 190 16:31:35 -1785.138773 0.0076 MDMin: 191 16:31:35 -1785.138774 0.0075 MDMin: 192 16:31:36 -1785.138775 0.0105 MDMin: 193 16:31:36 -1785.138775 0.0111 MDMin: 194 16:31:37 -1785.138776 0.0072 MDMin: 195 16:31:38 -1785.138776 0.0071 MDMin: 196 16:31:39 -1785.138777 0.0074 MDMin: 197 16:31:39 -1785.138778 0.0125 MDMin: 198 16:31:40 -1785.138778 0.0068 MDMin: 199 16:31:40 -1785.138779 0.0067 MDMin: 200 16:31:41 -1785.138779 0.0066 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1785.135886 Iterations: 15 Function evaluations: 30 Formation Energy: 0.786166231433981 Migration Energy: 0.3539611977007553 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:31:43 -2837.145128 1.6994 MDMin: 1 16:31:44 -2837.425718 0.9548 MDMin: 2 16:31:44 -2837.650081 0.3404 MDMin: 3 16:31:45 -2837.725952 0.2913 MDMin: 4 16:31:45 -2837.774874 0.1929 MDMin: 5 16:31:45 -2837.808079 0.2148 MDMin: 6 16:31:46 -2837.826185 0.1294 MDMin: 7 16:31:46 -2837.836376 0.0937 MDMin: 8 16:31:46 -2837.847390 0.0731 MDMin: 9 16:31:46 -2837.860132 0.0554 MDMin: 10 16:31:46 -2837.871009 0.0509 MDMin: 11 16:31:47 -2837.861453 0.1996 MDMin: 12 16:31:47 -2837.874866 0.1037 MDMin: 13 16:31:48 -2837.877707 0.0787 MDMin: 14 16:31:49 -2837.880505 0.0393 MDMin: 15 16:31:50 -2837.882104 0.0385 MDMin: 16 16:31:51 -2837.883460 0.0364 MDMin: 17 16:31:52 -2837.884708 0.0356 MDMin: 18 16:31:53 -2837.885718 0.0385 MDMin: 19 16:31:54 -2837.886654 0.0381 MDMin: 20 16:31:54 -2837.887386 0.0315 MDMin: 21 16:31:55 -2837.888139 0.0346 MDMin: 22 16:31:56 -2837.888868 0.0390 MDMin: 23 16:31:56 -2837.889425 0.0399 MDMin: 24 16:31:57 -2837.889860 0.0279 MDMin: 25 16:31:58 -2837.890345 0.0269 MDMin: 26 16:31:59 -2837.890859 0.0270 MDMin: 27 16:31:59 -2837.891325 0.0333 MDMin: 28 16:32:00 -2837.891647 0.0249 MDMin: 29 16:32:01 -2837.891978 0.0240 MDMin: 30 16:32:02 -2837.892373 0.0236 MDMin: 31 16:32:03 -2837.892756 0.0286 MDMin: 32 16:32:03 -2837.893049 0.0241 MDMin: 33 16:32:04 -2837.893286 0.0217 MDMin: 34 16:32:05 -2837.893575 0.0213 MDMin: 35 16:32:05 -2837.893907 0.0233 MDMin: 36 16:32:06 -2837.894191 0.0288 MDMin: 37 16:32:06 -2837.894389 0.0199 MDMin: 38 16:32:07 -2837.894603 0.0196 MDMin: 39 16:32:07 -2837.894869 0.0221 MDMin: 40 16:32:08 -2837.895140 0.0320 MDMin: 41 16:32:08 -2837.895343 0.0300 MDMin: 42 16:32:09 -2837.895507 0.0182 MDMin: 43 16:32:09 -2837.895716 0.0186 MDMin: 44 16:32:10 -2837.895962 0.0268 MDMin: 45 16:32:11 -2837.896184 0.0361 MDMin: 46 16:32:12 -2837.896335 0.0210 MDMin: 47 16:32:12 -2837.896496 0.0177 MDMin: 48 16:32:13 -2837.896702 0.0202 MDMin: 49 16:32:14 -2837.896922 0.0315 MDMin: 50 16:32:14 -2837.897089 0.0290 MDMin: 51 16:32:15 -2837.897218 0.0174 MDMin: 52 16:32:16 -2837.897382 0.0173 MDMin: 53 16:32:16 -2837.897582 0.0236 MDMin: 54 16:32:17 -2837.897769 0.0317 MDMin: 55 16:32:18 -2837.897894 0.0210 MDMin: 56 16:32:19 -2837.898020 0.0168 MDMin: 57 16:32:20 -2837.898183 0.0172 MDMin: 58 16:32:20 -2837.898366 0.0257 MDMin: 59 16:32:22 -2837.898513 0.0283 MDMin: 60 16:32:23 -2837.898618 0.0163 MDMin: 61 16:32:23 -2837.898747 0.0161 MDMin: 62 16:32:24 -2837.898910 0.0201 MDMin: 63 16:32:25 -2837.899071 0.0288 MDMin: 64 16:32:26 -2837.899182 0.0223 MDMin: 65 16:32:27 -2837.899281 0.0155 MDMin: 66 16:32:28 -2837.899411 0.0156 MDMin: 67 16:32:29 -2837.899566 0.0226 MDMin: 68 16:32:30 -2837.899699 0.0295 MDMin: 69 16:32:31 -2837.899788 0.0165 MDMin: 70 16:32:32 -2837.899889 0.0167 MDMin: 71 16:32:33 -2837.900020 0.0171 MDMin: 72 16:32:33 -2837.900159 0.0270 MDMin: 73 16:32:34 -2837.900260 0.0239 MDMin: 74 16:32:35 -2837.900340 0.0180 MDMin: 75 16:32:35 -2837.900443 0.0183 MDMin: 76 16:32:36 -2837.900572 0.0202 MDMin: 77 16:32:36 -2837.900692 0.0283 MDMin: 78 16:32:37 -2837.900770 0.0193 MDMin: 79 16:32:38 -2837.900849 0.0195 MDMin: 80 16:32:39 -2837.900953 0.0198 MDMin: 81 16:32:40 -2837.901071 0.0226 MDMin: 82 16:32:41 -2837.901166 0.0264 MDMin: 83 16:32:41 -2837.901231 0.0207 MDMin: 84 16:32:42 -2837.901313 0.0209 MDMin: 85 16:32:42 -2837.901417 0.0212 MDMin: 86 16:32:43 -2837.901523 0.0263 MDMin: 87 16:32:44 -2837.901594 0.0215 MDMin: 88 16:32:45 -2837.901655 0.0217 MDMin: 89 16:32:45 -2837.901737 0.0218 MDMin: 90 16:32:46 -2837.901838 0.0219 MDMin: 91 16:32:47 -2837.901927 0.0259 MDMin: 92 16:32:47 -2837.901983 0.0219 MDMin: 93 16:32:48 -2837.902045 0.0219 MDMin: 94 16:32:49 -2837.902128 0.0218 MDMin: 95 16:32:49 -2837.902219 0.0217 MDMin: 96 16:32:50 -2837.902287 0.0220 MDMin: 97 16:32:51 -2837.902335 0.0213 MDMin: 98 16:32:52 -2837.902400 0.0211 MDMin: 99 16:32:53 -2837.902484 0.0208 MDMin: 100 16:32:53 -2837.902565 0.0243 MDMin: 101 16:32:54 -2837.902615 0.0201 MDMin: 102 16:32:55 -2837.902662 0.0198 MDMin: 103 16:32:56 -2837.902727 0.0194 MDMin: 104 16:32:57 -2837.902806 0.0188 MDMin: 105 16:32:58 -2837.902872 0.0222 MDMin: 106 16:32:59 -2837.902912 0.0180 MDMin: 107 16:32:59 -2837.902962 0.0176 MDMin: 108 16:33:00 -2837.903029 0.0170 MDMin: 109 16:33:01 -2837.903101 0.0196 MDMin: 110 16:33:02 -2837.903149 0.0175 MDMin: 111 16:33:03 -2837.903185 0.0155 MDMin: 112 16:33:04 -2837.903236 0.0150 MDMin: 113 16:33:04 -2837.903303 0.0143 MDMin: 114 16:33:05 -2837.903368 0.0218 MDMin: 115 16:33:06 -2837.903405 0.0133 MDMin: 116 16:33:07 -2837.903440 0.0129 MDMin: 117 16:33:08 -2837.903491 0.0124 MDMin: 118 16:33:09 -2837.903553 0.0146 MDMin: 119 16:33:09 -2837.903606 0.0204 MDMin: 120 16:33:10 -2837.903636 0.0111 MDMin: 121 16:33:11 -2837.903673 0.0109 MDMin: 122 16:33:12 -2837.903724 0.0111 MDMin: 123 16:33:13 -2837.903780 0.0171 MDMin: 124 16:33:14 -2837.903819 0.0179 MDMin: 125 16:33:15 -2837.903846 0.0116 MDMin: 126 16:33:16 -2837.903884 0.0118 MDMin: 127 16:33:16 -2837.903935 0.0120 MDMin: 128 16:33:16 -2837.903986 0.0205 MDMin: 129 16:33:17 -2837.904017 0.0150 MDMin: 130 16:33:18 -2837.904043 0.0125 MDMin: 131 16:33:19 -2837.904080 0.0127 MDMin: 132 16:33:20 -2837.904127 0.0135 MDMin: 133 16:33:21 -2837.904172 0.0220 MDMin: 134 16:33:22 -2837.904199 0.0141 MDMin: 135 16:33:23 -2837.904224 0.0140 MDMin: 136 16:33:24 -2837.904259 0.0147 MDMin: 137 16:33:24 -2837.904302 0.0160 MDMin: 138 16:33:25 -2837.904339 0.0246 MDMin: 139 16:33:26 -2837.904362 0.0169 MDMin: 140 16:33:27 -2837.904387 0.0175 MDMin: 141 16:33:28 -2837.904421 0.0184 MDMin: 142 16:33:28 -2837.904458 0.0289 MDMin: 143 16:33:29 -2837.904487 0.0349 MDMin: 144 16:33:31 -2837.904507 0.0209 MDMin: 145 16:33:31 -2837.904532 0.0218 MDMin: 146 16:33:32 -2837.904565 0.0339 MDMin: 147 16:33:32 -2837.904596 0.0541 MDMin: 148 16:33:33 -2837.904617 0.0420 MDMin: 149 16:33:34 -2837.904636 0.0269 MDMin: 150 16:33:34 -2837.904662 0.0321 MDMin: 151 16:33:35 -2837.904691 0.0514 MDMin: 152 16:33:36 -2837.904717 0.0637 MDMin: 153 16:33:37 -2837.904734 0.0372 MDMin: 154 16:33:37 -2837.904754 0.0318 MDMin: 155 16:33:38 -2837.904780 0.0444 MDMin: 156 16:33:38 -2837.904806 0.0658 MDMin: 157 16:33:39 -2837.904826 0.0567 MDMin: 158 16:33:40 -2837.904842 0.0356 MDMin: 159 16:33:40 -2837.904864 0.0382 MDMin: 160 16:33:41 -2837.904889 0.0573 MDMin: 161 16:33:42 -2837.904911 0.0714 MDMin: 162 16:33:43 -2837.904927 0.0456 MDMin: 163 16:33:44 -2837.904944 0.0407 MDMin: 164 16:33:45 -2837.904966 0.0487 MDMin: 165 16:33:45 -2837.904989 0.0698 MDMin: 166 16:33:46 -2837.905007 0.0624 MDMin: 167 16:33:47 -2837.905022 0.0438 MDMin: 168 16:33:48 -2837.905040 0.0444 MDMin: 169 16:33:48 -2837.905062 0.0602 MDMin: 170 16:33:49 -2837.905082 0.0732 MDMin: 171 16:33:50 -2837.905096 0.0467 MDMin: 172 16:33:50 -2837.905112 0.0456 MDMin: 173 16:33:51 -2837.905132 0.0499 MDMin: 174 16:33:51 -2837.905152 0.0699 MDMin: 175 16:33:52 -2837.905168 0.0585 MDMin: 176 16:33:52 -2837.905181 0.0445 MDMin: 177 16:33:53 -2837.905199 0.0439 MDMin: 178 16:33:53 -2837.905219 0.0589 MDMin: 179 16:33:54 -2837.905236 0.0670 MDMin: 180 16:33:55 -2837.905249 0.0410 MDMin: 181 16:33:55 -2837.905264 0.0399 MDMin: 182 16:33:56 -2837.905283 0.0468 MDMin: 183 16:33:56 -2837.905302 0.0648 MDMin: 184 16:33:57 -2837.905315 0.0437 MDMin: 185 16:33:58 -2837.905328 0.0340 MDMin: 186 16:33:59 -2837.905345 0.0352 MDMin: 187 16:34:00 -2837.905365 0.0538 MDMin: 188 16:34:00 -2837.905380 0.0522 MDMin: 189 16:34:01 -2837.905391 0.0272 MDMin: 190 16:34:01 -2837.905407 0.0256 MDMin: 191 16:34:02 -2837.905426 0.0410 MDMin: 192 16:34:02 -2837.905444 0.0562 MDMin: 193 16:34:03 -2837.905456 0.0267 MDMin: 194 16:34:03 -2837.905469 0.0207 MDMin: 195 16:34:04 -2837.905488 0.0302 MDMin: 196 16:34:05 -2837.905508 0.0490 MDMin: 197 16:34:05 -2837.905521 0.0364 MDMin: 198 16:34:06 -2837.905532 0.0180 MDMin: 199 16:34:07 -2837.905549 0.0204 MDMin: 200 16:34:08 -2837.905570 0.0359 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2837.902401 Iterations: 15 Function evaluations: 30 Formation Energy: 0.7309848284594409 Migration Energy: 0.34357328166106527 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.3512362597775791, 0.8427082127093399] [6, 0.3539611977007553, 0.786166231433981] [7, 0.34357328166106527, 0.7309848284594409] [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: [0.3512362597775791, 0.3539611977007553] Fitting Results: (array([ 0.35770424, -0.80849807]), 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: [0.3539611977007553, 0.34357328166106527] Fitting Results: (array([0.32590564, 6.0599994 ]), 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: [0.3512362597775791, 0.3539611977007553, 0.34357328166106527] Fitting Results: (array([0.34344901, 1.18517943]), array([3.92193351e-05]), 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: [0.8427082127093399, 0.786166231433981] Fitting Results: (array([ 0.70849867, 16.77619225]), 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: [0.786166231433981, 0.7309848284594409] Fitting Results: (array([ 0.63713299, 32.1911794 ]), 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: [0.8427082127093399, 0.786166231433981, 0.7309848284594409] Fitting Results: (array([ 0.67650561, 21.25060796]), array([0.00019754]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.32590564493214363, 0.017543364484024382] Vacancy Formation Energy: [0.6371329934791208, 0.03937261964067462] 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" 0.32590564493214363 "source-unit" "eV" "source-std-uncert-value" 0.017543364484024382 } "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" 2.7947813645005226 "source-unit" "angstrom" } "host-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "host-c" { "source-value" 2.7947813645005226 "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" 0.6371329934791208 "source-unit" "eV" "source-std-uncert-value" 0.03937261964067462 } "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" 2.7947813645005226 "source-unit" "angstrom" } "host-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "host-c" { "source-value" 2.7947813645005226 "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" -8.288983822638668 "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" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.7947813645005226 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.7947813645005226 "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" ] } } ]