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: W MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001 bcc [3.1638794839382167] 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 12:12:14 -2150.049579 5.9456 MDMin: 1 12:12:14 -2150.361963 0.8952 MDMin: 2 12:12:15 -2150.672670 1.1599 MDMin: 3 12:12:15 -2150.714554 1.8569 MDMin: 4 12:12:15 -2150.724599 1.0499 MDMin: 5 12:12:16 -2150.727833 1.7447 MDMin: 6 12:12:16 -2150.728960 1.3864 MDMin: 7 12:12:17 -2150.729630 0.2415 MDMin: 8 12:12:18 -2150.730681 0.6553 MDMin: 9 12:12:19 -2150.731342 1.6130 MDMin: 10 12:12:20 -2150.731652 1.5293 MDMin: 11 12:12:20 -2150.731825 0.4073 MDMin: 12 12:12:21 -2150.732301 1.3064 MDMin: 13 12:12:22 -2150.732363 0.2012 MDMin: 14 12:12:22 -2150.732407 0.1936 MDMin: 15 12:12:24 -2150.732474 0.6376 MDMin: 16 12:12:25 -2150.732487 1.2571 MDMin: 17 12:12:26 -2150.732482 1.4832 MDMin: 18 12:12:26 -2150.732471 0.3578 MDMin: 19 12:12:27 -2150.732456 0.3378 MDMin: 20 12:12:27 -2150.732415 0.9885 MDMin: 21 12:12:28 -2150.732370 1.4249 MDMin: 22 12:12:29 -2150.732338 0.2280 MDMin: 23 12:12:30 -2150.732301 0.1982 MDMin: 24 12:12:31 -2150.732218 0.8028 MDMin: 25 12:12:32 -2150.732148 1.3068 MDMin: 26 12:12:32 -2150.732102 0.7280 MDMin: 27 12:12:33 -2150.732055 0.6788 MDMin: 28 12:12:34 -2150.731998 0.9354 MDMin: 29 12:12:35 -2150.731933 1.1720 MDMin: 30 12:12:36 -2150.731883 0.7829 MDMin: 31 12:12:37 -2150.731832 0.7196 MDMin: 32 12:12:38 -2150.731769 1.0466 MDMin: 33 12:12:39 -2150.731700 1.2477 MDMin: 34 12:12:40 -2150.731648 0.6710 MDMin: 35 12:12:40 -2150.731594 0.5847 MDMin: 36 12:12:41 -2150.731521 1.1049 MDMin: 37 12:12:42 -2150.731445 1.2873 MDMin: 38 12:12:43 -2150.731391 0.4857 MDMin: 39 12:12:44 -2150.731337 0.3878 MDMin: 40 12:12:45 -2150.731240 1.2304 MDMin: 41 12:12:46 -2150.731155 1.3437 MDMin: 42 12:12:47 -2150.731100 0.3749 MDMin: 43 12:12:48 -2150.731001 0.6697 MDMin: 44 12:12:49 -2150.730901 1.7813 MDMin: 45 12:12:49 -2150.730822 1.3819 MDMin: 46 12:12:50 -2150.730767 1.0530 MDMin: 47 12:12:51 -2150.730666 2.0263 MDMin: 48 12:12:51 -2150.730594 1.3349 MDMin: 49 12:12:53 -2150.730539 0.5812 MDMin: 50 12:12:54 -2150.730331 1.5192 MDMin: 51 12:12:54 -2150.730184 1.2725 MDMin: 52 12:12:55 -2150.730037 1.3855 MDMin: 53 12:12:55 -2150.729946 0.7393 MDMin: 54 12:12:56 -2150.729777 2.2332 MDMin: 55 12:12:57 -2150.729678 1.2741 MDMin: 56 12:12:58 -2150.729623 1.2134 MDMin: 57 12:12:59 -2150.729454 1.7808 MDMin: 58 12:13:00 -2150.729257 1.7658 MDMin: 59 12:13:01 -2150.729089 1.8671 MDMin: 60 12:13:02 -2150.728929 1.1912 MDMin: 61 12:13:03 -2150.728796 2.4053 MDMin: 62 12:13:04 -2150.728723 1.1008 MDMin: 63 12:13:04 -2150.728665 0.5629 MDMin: 64 12:13:05 -2150.728540 1.2051 MDMin: 65 12:13:06 -2150.728448 1.2840 MDMin: 66 12:13:07 -2150.728393 0.5208 MDMin: 67 12:13:08 -2150.728279 0.5266 MDMin: 68 12:13:09 -2150.728171 0.6210 MDMin: 69 12:13:09 -2150.728097 0.3740 MDMin: 70 12:13:10 -2150.728017 0.1685 MDMin: 71 12:13:10 -2150.727885 0.2889 MDMin: 72 12:13:11 -2150.727769 0.4398 MDMin: 73 12:13:12 -2150.727703 0.2009 MDMin: 74 12:13:13 -2150.727626 0.0829 MDMin: 75 12:13:14 -2150.727477 0.1619 MDMin: 76 12:13:15 -2150.727330 0.3532 MDMin: 77 12:13:16 -2150.727261 0.1610 MDMin: 78 12:13:17 -2150.727206 0.0443 MDMin: 79 12:13:18 -2150.727041 0.0432 MDMin: 80 12:13:19 -2150.726751 0.0604 MDMin: 81 12:13:20 -2150.726475 0.2389 MDMin: 82 12:13:20 -2150.726410 0.0631 MDMin: 83 12:13:21 -2150.726353 0.0235 MDMin: 84 12:13:22 -2150.726185 0.0194 MDMin: 85 12:13:23 -2150.725903 0.0593 MDMin: 86 12:13:23 -2150.725684 0.1984 MDMin: 87 12:13:24 -2150.725618 0.0536 MDMin: 88 12:13:25 -2150.725560 0.0126 MDMin: 89 12:13:26 -2150.725388 0.0124 MDMin: 90 12:13:28 -2150.725098 0.0293 MDMin: 91 12:13:28 -2150.724824 0.1169 MDMin: 92 12:13:29 -2150.724747 0.0458 MDMin: 93 12:13:30 -2150.724688 0.0110 MDMin: 94 12:13:30 -2150.724518 0.0118 MDMin: 95 12:13:30 -2150.724244 0.0425 MDMin: 96 12:13:30 -2150.724033 0.1231 MDMin: 97 12:13:31 -2150.723959 0.0451 MDMin: 98 12:13:32 -2150.723898 0.0101 MDMin: 99 12:13:32 -2150.723723 0.0101 MDMin: 100 12:13:33 -2150.723440 0.0320 MDMin: 101 12:13:33 -2150.723198 0.1055 MDMin: 102 12:13:34 -2150.723117 0.0453 MDMin: 103 12:13:35 -2150.723055 0.0094 MDMin: 104 12:13:35 -2150.722882 0.0134 MDMin: 105 12:13:36 -2150.722609 0.0489 MDMin: 106 12:13:37 -2150.722419 0.1201 MDMin: 107 12:13:38 -2150.722345 0.0420 MDMin: 108 12:13:39 -2150.722282 0.0090 MDMin: 109 12:13:40 -2150.722102 0.0097 MDMin: 110 12:13:41 -2150.721813 0.0396 MDMin: 111 12:13:42 -2150.721594 0.1115 MDMin: 112 12:13:43 -2150.721517 0.0393 MDMin: 113 12:13:43 -2150.721453 0.0087 MDMin: 114 12:13:44 -2150.721274 0.0142 MDMin: 115 12:13:45 -2150.720994 0.0532 MDMin: 116 12:13:45 -2150.720813 0.1203 MDMin: 117 12:13:47 -2150.720740 0.0399 MDMin: 118 12:13:48 -2150.720675 0.0085 MDMin: 119 12:13:48 -2150.720492 0.0115 MDMin: 120 12:13:49 -2150.720203 0.0480 MDMin: 121 12:13:50 -2150.720014 0.1097 MDMin: 122 12:13:51 -2150.719940 0.0316 MDMin: 123 12:13:51 -2150.719875 0.0082 MDMin: 124 12:13:52 -2150.719689 0.0139 MDMin: 125 12:13:52 -2150.719400 0.0537 MDMin: 126 12:13:53 -2150.719221 0.1204 MDMin: 127 12:13:54 -2150.719147 0.0414 MDMin: 128 12:13:55 -2150.719081 0.0081 MDMin: 129 12:13:56 -2150.718898 0.0143 MDMin: 130 12:13:57 -2150.718620 0.0578 MDMin: 131 12:13:58 -2150.718464 0.1011 MDMin: 132 12:13:59 -2150.718394 0.0225 MDMin: 133 12:14:00 -2150.718307 0.0128 MDMin: 134 12:14:01 -2150.718116 0.0320 MDMin: 135 12:14:02 -2150.717910 0.0821 MDMin: 136 12:14:03 -2150.717811 0.0630 MDMin: 137 12:14:04 -2150.717744 0.0137 MDMin: 138 12:14:05 -2150.717591 0.0243 MDMin: 139 12:14:05 -2150.717376 0.0653 MDMin: 140 12:14:06 -2150.717253 0.0804 MDMin: 141 12:14:08 -2150.717183 0.0213 MDMin: 142 12:14:08 -2150.717067 0.0234 MDMin: 143 12:14:08 -2150.716882 0.0519 MDMin: 144 12:14:08 -2150.716745 0.0771 MDMin: 145 12:14:09 -2150.716665 0.0359 MDMin: 146 12:14:10 -2150.716580 0.0190 MDMin: 147 12:14:10 -2150.716415 0.0357 MDMin: 148 12:14:11 -2150.716247 0.0758 MDMin: 149 12:14:12 -2150.716150 0.0567 MDMin: 150 12:14:12 -2150.716083 0.0120 MDMin: 151 12:14:13 -2150.715922 0.0223 MDMin: 152 12:14:13 -2150.715703 0.0693 MDMin: 153 12:14:14 -2150.715583 0.0797 MDMin: 154 12:14:14 -2150.715515 0.0173 MDMin: 155 12:14:14 -2150.715393 0.0211 MDMin: 156 12:14:15 -2150.715199 0.0551 MDMin: 157 12:14:16 -2150.715065 0.0770 MDMin: 158 12:14:17 -2150.714988 0.0313 MDMin: 159 12:14:18 -2150.714901 0.0179 MDMin: 160 12:14:18 -2150.714733 0.0389 MDMin: 161 12:14:19 -2150.714569 0.0746 MDMin: 162 12:14:20 -2150.714475 0.0537 MDMin: 163 12:14:21 -2150.714406 0.0142 MDMin: 164 12:14:21 -2150.714251 0.0272 MDMin: 165 12:14:22 -2150.714051 0.0687 MDMin: 166 12:14:22 -2150.713939 0.0744 MDMin: 167 12:14:23 -2150.713870 0.0206 MDMin: 168 12:14:24 -2150.713753 0.0245 MDMin: 169 12:14:24 -2150.713573 0.0536 MDMin: 170 12:14:25 -2150.713445 0.0748 MDMin: 171 12:14:26 -2150.713366 0.0357 MDMin: 172 12:14:26 -2150.713283 0.0191 MDMin: 173 12:14:26 -2150.713123 0.0356 MDMin: 174 12:14:27 -2150.712961 0.0745 MDMin: 175 12:14:28 -2150.712865 0.0579 MDMin: 176 12:14:29 -2150.712796 0.0158 MDMin: 177 12:14:30 -2150.712653 0.0256 MDMin: 178 12:14:31 -2150.712465 0.0667 MDMin: 179 12:14:32 -2150.712353 0.0718 MDMin: 180 12:14:32 -2150.712283 0.0206 MDMin: 181 12:14:33 -2150.712171 0.0224 MDMin: 182 12:14:34 -2150.711995 0.0535 MDMin: 183 12:14:35 -2150.711867 0.0721 MDMin: 184 12:14:35 -2150.711787 0.0356 MDMin: 185 12:14:36 -2150.711708 0.0175 MDMin: 186 12:14:37 -2150.711549 0.0362 MDMin: 187 12:14:37 -2150.711387 0.0712 MDMin: 188 12:14:38 -2150.711290 0.0587 MDMin: 189 12:14:39 -2150.711221 0.0185 MDMin: 190 12:14:40 -2150.711091 0.0283 MDMin: 191 12:14:41 -2150.710919 0.0600 MDMin: 192 12:14:42 -2150.710808 0.0684 MDMin: 193 12:14:43 -2150.710734 0.0277 MDMin: 194 12:14:44 -2150.710638 0.0235 MDMin: 195 12:14:45 -2150.710481 0.0442 MDMin: 196 12:14:45 -2150.710349 0.0696 MDMin: 197 12:14:46 -2150.710262 0.0455 MDMin: 198 12:14:47 -2150.710189 0.0178 MDMin: 199 12:14:48 -2150.710045 0.0299 MDMin: 200 12:14:50 -2150.709879 0.0680 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2150.806247 Iterations: 14 Function evaluations: 28 Formation Energy: 3.948190782787151 Migration Energy: 1.5855628060326126 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:14:53 -3726.171408 5.8421 MDMin: 1 12:14:53 -3726.484398 0.8956 MDMin: 2 12:14:53 -3726.795360 1.1778 MDMin: 3 12:14:54 -3726.837920 1.7414 MDMin: 4 12:14:55 -3726.848568 1.3253 MDMin: 5 12:14:56 -3726.851600 1.0456 MDMin: 6 12:14:57 -3726.852638 0.8570 MDMin: 7 12:14:58 -3726.853473 0.5919 MDMin: 8 12:14:59 -3726.854209 0.7416 MDMin: 9 12:15:00 -3726.854765 0.8132 MDMin: 10 12:15:01 -3726.855167 0.8727 MDMin: 11 12:15:01 -3726.855428 0.3851 MDMin: 12 12:15:02 -3726.855647 0.3210 MDMin: 13 12:15:03 -3726.855915 0.5385 MDMin: 14 12:15:04 -3726.856113 0.7654 MDMin: 15 12:15:05 -3726.856227 0.4414 MDMin: 16 12:15:06 -3726.856320 0.3633 MDMin: 17 12:15:06 -3726.856405 0.3338 MDMin: 18 12:15:07 -3726.856482 0.3993 MDMin: 19 12:15:08 -3726.856540 0.4300 MDMin: 20 12:15:08 -3726.856584 0.4569 MDMin: 21 12:15:09 -3726.856614 0.3416 MDMin: 22 12:15:10 -3726.856635 0.2785 MDMin: 23 12:15:10 -3726.856651 0.2723 MDMin: 24 12:15:11 -3726.856660 0.3348 MDMin: 25 12:15:11 -3726.856661 0.3852 MDMin: 26 12:15:12 -3726.856656 0.4209 MDMin: 27 12:15:13 -3726.856646 0.3355 MDMin: 28 12:15:14 -3726.856633 0.2780 MDMin: 29 12:15:15 -3726.856614 0.2686 MDMin: 30 12:15:15 -3726.856589 0.3293 MDMin: 31 12:15:16 -3726.856559 0.3960 MDMin: 32 12:15:17 -3726.856526 0.4527 MDMin: 33 12:15:18 -3726.856494 0.3767 MDMin: 34 12:15:19 -3726.856461 0.3291 MDMin: 35 12:15:19 -3726.856424 0.3120 MDMin: 36 12:15:20 -3726.856380 0.3728 MDMin: 37 12:15:20 -3726.856334 0.4354 MDMin: 38 12:15:21 -3726.856287 0.5026 MDMin: 39 12:15:21 -3726.856243 0.4170 MDMin: 40 12:15:22 -3726.856199 0.3756 MDMin: 41 12:15:23 -3726.856152 0.3494 MDMin: 42 12:15:24 -3726.856099 0.4104 MDMin: 43 12:15:24 -3726.856045 0.4530 MDMin: 44 12:15:25 -3726.855991 0.5148 MDMin: 45 12:15:26 -3726.855941 0.4170 MDMin: 46 12:15:27 -3726.855893 0.3720 MDMin: 47 12:15:27 -3726.855841 0.3323 MDMin: 48 12:15:28 -3726.855785 0.3826 MDMin: 49 12:15:29 -3726.855727 0.4164 MDMin: 50 12:15:30 -3726.855670 0.4759 MDMin: 51 12:15:30 -3726.855617 0.3904 MDMin: 52 12:15:31 -3726.855567 0.3449 MDMin: 53 12:15:31 -3726.855515 0.2935 MDMin: 54 12:15:32 -3726.855459 0.3080 MDMin: 55 12:15:33 -3726.855399 0.3481 MDMin: 56 12:15:33 -3726.855339 0.4122 MDMin: 57 12:15:34 -3726.855283 0.3747 MDMin: 58 12:15:35 -3726.855231 0.3480 MDMin: 59 12:15:35 -3726.855179 0.2812 MDMin: 60 12:15:36 -3726.855126 0.2488 MDMin: 61 12:15:36 -3726.855068 0.2781 MDMin: 62 12:15:37 -3726.855006 0.3286 MDMin: 63 12:15:38 -3726.854947 0.3559 MDMin: 64 12:15:38 -3726.854890 0.3709 MDMin: 65 12:15:39 -3726.854837 0.3106 MDMin: 66 12:15:40 -3726.854785 0.2607 MDMin: 67 12:15:40 -3726.854732 0.2462 MDMin: 68 12:15:41 -3726.854674 0.2515 MDMin: 69 12:15:42 -3726.854613 0.3028 MDMin: 70 12:15:43 -3726.854553 0.3420 MDMin: 71 12:15:44 -3726.854497 0.3348 MDMin: 72 12:15:44 -3726.854443 0.3045 MDMin: 73 12:15:45 -3726.854392 0.2614 MDMin: 74 12:15:46 -3726.854339 0.2206 MDMin: 75 12:15:46 -3726.854282 0.2514 MDMin: 76 12:15:47 -3726.854221 0.2824 MDMin: 77 12:15:47 -3726.854162 0.3262 MDMin: 78 12:15:48 -3726.854105 0.3372 MDMin: 79 12:15:49 -3726.854052 0.3021 MDMin: 80 12:15:49 -3726.854002 0.2451 MDMin: 81 12:15:50 -3726.853949 0.2318 MDMin: 82 12:15:50 -3726.853893 0.2221 MDMin: 83 12:15:51 -3726.853834 0.2798 MDMin: 84 12:15:52 -3726.853774 0.3115 MDMin: 85 12:15:52 -3726.853719 0.3214 MDMin: 86 12:15:53 -3726.853666 0.2891 MDMin: 87 12:15:54 -3726.853616 0.2524 MDMin: 88 12:15:55 -3726.853566 0.2000 MDMin: 89 12:15:55 -3726.853510 0.2286 MDMin: 90 12:15:55 -3726.853451 0.2467 MDMin: 91 12:15:56 -3726.853393 0.2999 MDMin: 92 12:15:56 -3726.853337 0.3055 MDMin: 93 12:15:57 -3726.853285 0.2830 MDMin: 94 12:15:57 -3726.853236 0.2206 MDMin: 95 12:15:58 -3726.853186 0.2088 MDMin: 96 12:15:59 -3726.853132 0.1889 MDMin: 97 12:16:00 -3726.853074 0.2453 MDMin: 98 12:16:00 -3726.853016 0.2665 MDMin: 99 12:16:01 -3726.852961 0.2870 MDMin: 100 12:16:02 -3726.852910 0.2506 MDMin: 101 12:16:03 -3726.852861 0.2218 MDMin: 102 12:16:03 -3726.852813 0.1676 MDMin: 103 12:16:03 -3726.852759 0.1919 MDMin: 104 12:16:04 -3726.852701 0.2012 MDMin: 105 12:16:04 -3726.852644 0.2567 MDMin: 106 12:16:05 -3726.852589 0.2544 MDMin: 107 12:16:06 -3726.852539 0.2403 MDMin: 108 12:16:07 -3726.852491 0.1792 MDMin: 109 12:16:07 -3726.852442 0.1709 MDMin: 110 12:16:08 -3726.852390 0.1510 MDMin: 111 12:16:09 -3726.852332 0.2005 MDMin: 112 12:16:10 -3726.852275 0.2131 MDMin: 113 12:16:10 -3726.852221 0.2358 MDMin: 114 12:16:11 -3726.852172 0.1964 MDMin: 115 12:16:12 -3726.852124 0.1746 MDMin: 116 12:16:12 -3726.852077 0.1279 MDMin: 117 12:16:13 -3726.852023 0.1513 MDMin: 118 12:16:13 -3726.851965 0.1594 MDMin: 119 12:16:13 -3726.851909 0.2070 MDMin: 120 12:16:14 -3726.851856 0.1944 MDMin: 121 12:16:14 -3726.851808 0.1792 MDMin: 122 12:16:15 -3726.851761 0.1300 MDMin: 123 12:16:15 -3726.851713 0.1245 MDMin: 124 12:16:16 -3726.851661 0.1093 MDMin: 125 12:16:17 -3726.851604 0.1452 MDMin: 126 12:16:17 -3726.851549 0.1456 MDMin: 127 12:16:18 -3726.851497 0.1616 MDMin: 128 12:16:18 -3726.851449 0.1238 MDMin: 129 12:16:19 -3726.851403 0.1098 MDMin: 130 12:16:19 -3726.851356 0.0810 MDMin: 131 12:16:20 -3726.851301 0.1032 MDMin: 132 12:16:20 -3726.851243 0.1109 MDMin: 133 12:16:21 -3726.851188 0.1411 MDMin: 134 12:16:22 -3726.851137 0.1207 MDMin: 135 12:16:22 -3726.851091 0.1097 MDMin: 136 12:16:23 -3726.851045 0.0777 MDMin: 137 12:16:23 -3726.850995 0.0837 MDMin: 138 12:16:24 -3726.850940 0.0839 MDMin: 139 12:16:25 -3726.850883 0.1134 MDMin: 140 12:16:25 -3726.850830 0.1073 MDMin: 141 12:16:26 -3726.850781 0.1093 MDMin: 142 12:16:26 -3726.850735 0.0777 MDMin: 143 12:16:27 -3726.850688 0.0742 MDMin: 144 12:16:27 -3726.850636 0.0690 MDMin: 145 12:16:28 -3726.850578 0.0966 MDMin: 146 12:16:29 -3726.850523 0.0991 MDMin: 147 12:16:30 -3726.850472 0.1087 MDMin: 148 12:16:30 -3726.850426 0.0819 MDMin: 149 12:16:31 -3726.850380 0.0733 MDMin: 150 12:16:31 -3726.850331 0.0611 MDMin: 151 12:16:32 -3726.850274 0.0831 MDMin: 152 12:16:32 -3726.850218 0.0905 MDMin: 153 12:16:32 -3726.850165 0.1068 MDMin: 154 12:16:34 -3726.850117 0.0867 MDMin: 155 12:16:34 -3726.850072 0.0765 MDMin: 156 12:16:35 -3726.850026 0.0580 MDMin: 157 12:16:35 -3726.849971 0.0734 MDMin: 158 12:16:36 -3726.849914 0.0830 MDMin: 159 12:16:36 -3726.849860 0.1040 MDMin: 160 12:16:37 -3726.849811 0.0911 MDMin: 161 12:16:37 -3726.849765 0.0804 MDMin: 162 12:16:38 -3726.849721 0.0576 MDMin: 163 12:16:39 -3726.849669 0.0670 MDMin: 164 12:16:40 -3726.849612 0.0771 MDMin: 165 12:16:40 -3726.849556 0.1009 MDMin: 166 12:16:41 -3726.849507 0.0940 MDMin: 167 12:16:42 -3726.849461 0.0833 MDMin: 168 12:16:42 -3726.849418 0.0582 MDMin: 169 12:16:42 -3726.849367 0.0628 MDMin: 170 12:16:43 -3726.849311 0.0730 MDMin: 171 12:16:43 -3726.849254 0.0982 MDMin: 172 12:16:43 -3726.849204 0.0954 MDMin: 173 12:16:44 -3726.849158 0.0847 MDMin: 174 12:16:44 -3726.849115 0.0592 MDMin: 175 12:16:45 -3726.849067 0.0606 MDMin: 176 12:16:45 -3726.849011 0.0703 MDMin: 177 12:16:46 -3726.848954 0.0953 MDMin: 178 12:16:47 -3726.848904 0.0949 MDMin: 179 12:16:48 -3726.848858 0.0845 MDMin: 180 12:16:48 -3726.848816 0.0591 MDMin: 181 12:16:49 -3726.848768 0.0589 MDMin: 182 12:16:49 -3726.848712 0.0691 MDMin: 183 12:16:50 -3726.848656 0.0935 MDMin: 184 12:16:51 -3726.848606 0.0939 MDMin: 185 12:16:51 -3726.848560 0.0829 MDMin: 186 12:16:52 -3726.848518 0.0581 MDMin: 187 12:16:53 -3726.848471 0.0568 MDMin: 188 12:16:53 -3726.848416 0.0671 MDMin: 189 12:16:54 -3726.848360 0.0893 MDMin: 190 12:16:54 -3726.848310 0.0900 MDMin: 191 12:16:55 -3726.848265 0.0794 MDMin: 192 12:16:56 -3726.848223 0.0572 MDMin: 193 12:16:56 -3726.848178 0.0604 MDMin: 194 12:16:57 -3726.848128 0.0788 MDMin: 195 12:16:57 -3726.848074 0.1128 MDMin: 196 12:16:58 -3726.848025 0.1435 MDMin: 197 12:16:58 -3726.847978 0.1620 MDMin: 198 12:16:58 -3726.847935 0.1597 MDMin: 199 12:16:58 -3726.847894 0.1461 MDMin: 200 12:16:59 -3726.847853 0.1298 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3726.838800 Iterations: 15 Function evaluations: 30 Formation Energy: 3.946276615626175 Migration Energy: 1.6749240003691739 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:17:00 -5925.812654 5.7922 MDMin: 1 12:17:01 -5926.125733 0.8954 MDMin: 2 12:17:01 -5926.436392 1.1871 MDMin: 3 12:17:01 -5926.479038 1.6320 MDMin: 4 12:17:02 -5926.489846 1.1537 MDMin: 5 12:17:02 -5926.493105 1.3998 MDMin: 6 12:17:03 -5926.494161 0.9445 MDMin: 7 12:17:03 -5926.494850 0.2962 MDMin: 8 12:17:04 -5926.495724 0.4748 MDMin: 9 12:17:04 -5926.496417 1.0335 MDMin: 10 12:17:04 -5926.496786 1.0780 MDMin: 11 12:17:04 -5926.496998 0.2095 MDMin: 12 12:17:05 -5926.497176 0.1652 MDMin: 13 12:17:06 -5926.497480 0.4802 MDMin: 14 12:17:06 -5926.497641 0.7828 MDMin: 15 12:17:06 -5926.497721 0.4097 MDMin: 16 12:17:07 -5926.497786 0.3198 MDMin: 17 12:17:07 -5926.497844 0.2851 MDMin: 18 12:17:07 -5926.497898 0.3318 MDMin: 19 12:17:07 -5926.497939 0.3883 MDMin: 20 12:17:07 -5926.497968 0.4165 MDMin: 21 12:17:08 -5926.497987 0.3200 MDMin: 22 12:17:08 -5926.497999 0.2472 MDMin: 23 12:17:08 -5926.498006 0.2437 MDMin: 24 12:17:08 -5926.498009 0.2991 MDMin: 25 12:17:09 -5926.498004 0.3633 MDMin: 26 12:17:09 -5926.497995 0.3908 MDMin: 27 12:17:09 -5926.497983 0.3127 MDMin: 28 12:17:09 -5926.497968 0.2479 MDMin: 29 12:17:10 -5926.497948 0.2524 MDMin: 30 12:17:10 -5926.497922 0.3137 MDMin: 31 12:17:10 -5926.497893 0.3861 MDMin: 32 12:17:10 -5926.497861 0.4229 MDMin: 33 12:17:11 -5926.497831 0.3447 MDMin: 34 12:17:11 -5926.497800 0.2860 MDMin: 35 12:17:12 -5926.497764 0.2931 MDMin: 36 12:17:12 -5926.497721 0.3606 MDMin: 37 12:17:13 -5926.497678 0.4265 MDMin: 38 12:17:13 -5926.497634 0.4646 MDMin: 39 12:17:14 -5926.497594 0.3720 MDMin: 40 12:17:14 -5926.497553 0.3136 MDMin: 41 12:17:14 -5926.497508 0.3185 MDMin: 42 12:17:15 -5926.497456 0.3886 MDMin: 43 12:17:15 -5926.497405 0.4376 MDMin: 44 12:17:15 -5926.497355 0.4670 MDMin: 45 12:17:15 -5926.497309 0.3621 MDMin: 46 12:17:16 -5926.497265 0.2957 MDMin: 47 12:17:16 -5926.497214 0.2896 MDMin: 48 12:17:17 -5926.497158 0.3527 MDMin: 49 12:17:17 -5926.497103 0.4022 MDMin: 50 12:17:18 -5926.497049 0.4332 MDMin: 51 12:17:18 -5926.497000 0.3346 MDMin: 52 12:17:18 -5926.496953 0.2768 MDMin: 53 12:17:19 -5926.496902 0.2467 MDMin: 54 12:17:19 -5926.496846 0.2782 MDMin: 55 12:17:20 -5926.496788 0.3250 MDMin: 56 12:17:20 -5926.496731 0.3678 MDMin: 57 12:17:21 -5926.496679 0.3172 MDMin: 58 12:17:21 -5926.496630 0.2642 MDMin: 59 12:17:21 -5926.496581 0.2151 MDMin: 60 12:17:21 -5926.496527 0.2110 MDMin: 61 12:17:22 -5926.496467 0.2582 MDMin: 62 12:17:22 -5926.496407 0.3141 MDMin: 63 12:17:22 -5926.496351 0.3091 MDMin: 64 12:17:23 -5926.496300 0.2841 MDMin: 65 12:17:23 -5926.496250 0.2234 MDMin: 66 12:17:23 -5926.496201 0.1823 MDMin: 67 12:17:24 -5926.496144 0.2020 MDMin: 68 12:17:24 -5926.496083 0.2442 MDMin: 69 12:17:24 -5926.496023 0.2847 MDMin: 70 12:17:25 -5926.495967 0.3027 MDMin: 71 12:17:25 -5926.495916 0.2518 MDMin: 72 12:17:26 -5926.495867 0.2050 MDMin: 73 12:17:26 -5926.495816 0.1858 MDMin: 74 12:17:26 -5926.495760 0.1888 MDMin: 75 12:17:27 -5926.495700 0.2340 MDMin: 76 12:17:27 -5926.495641 0.2692 MDMin: 77 12:17:27 -5926.495587 0.2656 MDMin: 78 12:17:28 -5926.495536 0.2359 MDMin: 79 12:17:28 -5926.495487 0.1956 MDMin: 80 12:17:29 -5926.495437 0.1660 MDMin: 81 12:17:29 -5926.495380 0.1903 MDMin: 82 12:17:29 -5926.495320 0.2221 MDMin: 83 12:17:30 -5926.495263 0.2563 MDMin: 84 12:17:30 -5926.495208 0.2585 MDMin: 85 12:17:31 -5926.495159 0.2217 MDMin: 86 12:17:31 -5926.495110 0.1777 MDMin: 87 12:17:32 -5926.495059 0.1684 MDMin: 88 12:17:32 -5926.495004 0.1759 MDMin: 89 12:17:32 -5926.494945 0.2180 MDMin: 90 12:17:33 -5926.494888 0.2397 MDMin: 91 12:17:33 -5926.494836 0.2350 MDMin: 92 12:17:33 -5926.494787 0.1985 MDMin: 93 12:17:33 -5926.494739 0.1695 MDMin: 94 12:17:34 -5926.494688 0.1489 MDMin: 95 12:17:34 -5926.494632 0.1770 MDMin: 96 12:17:34 -5926.494574 0.2025 MDMin: 97 12:17:35 -5926.494519 0.2281 MDMin: 98 12:17:35 -5926.494467 0.2150 MDMin: 99 12:17:35 -5926.494419 0.1865 MDMin: 100 12:17:36 -5926.494372 0.1467 MDMin: 101 12:17:36 -5926.494321 0.1481 MDMin: 102 12:17:36 -5926.494264 0.1621 MDMin: 103 12:17:37 -5926.494207 0.2012 MDMin: 104 12:17:37 -5926.494152 0.2102 MDMin: 105 12:17:37 -5926.494103 0.1994 MDMin: 106 12:17:37 -5926.494056 0.1586 MDMin: 107 12:17:38 -5926.494008 0.1383 MDMin: 108 12:17:38 -5926.493957 0.1318 MDMin: 109 12:17:38 -5926.493899 0.1670 MDMin: 110 12:17:39 -5926.493843 0.1884 MDMin: 111 12:17:39 -5926.493790 0.1996 MDMin: 112 12:17:40 -5926.493742 0.1729 MDMin: 113 12:17:40 -5926.493695 0.1446 MDMin: 114 12:17:41 -5926.493648 0.1167 MDMin: 115 12:17:41 -5926.493594 0.1352 MDMin: 116 12:17:41 -5926.493537 0.1574 MDMin: 117 12:17:42 -5926.493482 0.1867 MDMin: 118 12:17:42 -5926.493431 0.1783 MDMin: 119 12:17:42 -5926.493384 0.1531 MDMin: 120 12:17:43 -5926.493339 0.1170 MDMin: 121 12:17:43 -5926.493290 0.1136 MDMin: 122 12:17:43 -5926.493236 0.1206 MDMin: 123 12:17:43 -5926.493179 0.1508 MDMin: 124 12:17:44 -5926.493127 0.1548 MDMin: 125 12:17:44 -5926.493078 0.1452 MDMin: 126 12:17:44 -5926.493033 0.1100 MDMin: 127 12:17:45 -5926.492987 0.0946 MDMin: 128 12:17:45 -5926.492936 0.0912 MDMin: 129 12:17:45 -5926.492879 0.1196 MDMin: 130 12:17:46 -5926.492824 0.1326 MDMin: 131 12:17:47 -5926.492773 0.1361 MDMin: 132 12:17:47 -5926.492728 0.1084 MDMin: 133 12:17:47 -5926.492683 0.0875 MDMin: 134 12:17:47 -5926.492636 0.0740 MDMin: 135 12:17:47 -5926.492579 0.0961 MDMin: 136 12:17:48 -5926.492522 0.1136 MDMin: 137 12:17:48 -5926.492470 0.1277 MDMin: 138 12:17:49 -5926.492423 0.1095 MDMin: 139 12:17:49 -5926.492378 0.0874 MDMin: 140 12:17:50 -5926.492334 0.0653 MDMin: 141 12:17:50 -5926.492280 0.0791 MDMin: 142 12:17:50 -5926.492222 0.0980 MDMin: 143 12:17:51 -5926.492167 0.1195 MDMin: 144 12:17:51 -5926.492118 0.1101 MDMin: 145 12:17:52 -5926.492074 0.0887 MDMin: 146 12:17:52 -5926.492030 0.0651 MDMin: 147 12:17:52 -5926.491979 0.0709 MDMin: 148 12:17:53 -5926.491922 0.0851 MDMin: 149 12:17:53 -5926.491867 0.1071 MDMin: 150 12:17:53 -5926.491817 0.1038 MDMin: 151 12:17:54 -5926.491772 0.0880 MDMin: 152 12:17:54 -5926.491729 0.0643 MDMin: 153 12:17:54 -5926.491680 0.0651 MDMin: 154 12:17:55 -5926.491624 0.0767 MDMin: 155 12:17:55 -5926.491568 0.0984 MDMin: 156 12:17:56 -5926.491518 0.0989 MDMin: 157 12:17:56 -5926.491472 0.0857 MDMin: 158 12:17:56 -5926.491429 0.0624 MDMin: 159 12:17:57 -5926.491381 0.0606 MDMin: 160 12:17:57 -5926.491326 0.0714 MDMin: 161 12:17:57 -5926.491270 0.0927 MDMin: 162 12:17:58 -5926.491219 0.0951 MDMin: 163 12:17:58 -5926.491174 0.0825 MDMin: 164 12:17:59 -5926.491132 0.0599 MDMin: 165 12:17:59 -5926.491084 0.0570 MDMin: 166 12:17:59 -5926.491029 0.0680 MDMin: 167 12:18:00 -5926.490973 0.0883 MDMin: 168 12:18:00 -5926.490922 0.0914 MDMin: 169 12:18:00 -5926.490877 0.0785 MDMin: 170 12:18:01 -5926.490835 0.0568 MDMin: 171 12:18:01 -5926.490788 0.0526 MDMin: 172 12:18:01 -5926.490734 0.0619 MDMin: 173 12:18:02 -5926.490679 0.0782 MDMin: 174 12:18:02 -5926.490629 0.0917 MDMin: 175 12:18:02 -5926.490583 0.1014 MDMin: 176 12:18:03 -5926.490541 0.0970 MDMin: 177 12:18:03 -5926.490498 0.0943 MDMin: 178 12:18:03 -5926.490453 0.1016 MDMin: 179 12:18:03 -5926.490404 0.1251 MDMin: 180 12:18:04 -5926.490356 0.1550 MDMin: 181 12:18:04 -5926.490309 0.1823 MDMin: 182 12:18:04 -5926.490264 0.1955 MDMin: 183 12:18:04 -5926.490221 0.1933 MDMin: 184 12:18:05 -5926.490180 0.1759 MDMin: 185 12:18:05 -5926.490139 0.1581 MDMin: 186 12:18:05 -5926.490098 0.1419 MDMin: 187 12:18:05 -5926.490056 0.1351 MDMin: 188 12:18:06 -5926.490012 0.1407 MDMin: 189 12:18:06 -5926.489967 0.1564 MDMin: 190 12:18:06 -5926.489922 0.1751 MDMin: 191 12:18:06 -5926.489877 0.1895 MDMin: 192 12:18:06 -5926.489834 0.1937 MDMin: 193 12:18:07 -5926.489792 0.1864 MDMin: 194 12:18:07 -5926.489752 0.1703 MDMin: 195 12:18:07 -5926.489711 0.1531 MDMin: 196 12:18:07 -5926.489671 0.1408 MDMin: 197 12:18:07 -5926.489628 0.1390 MDMin: 198 12:18:07 -5926.489585 0.1485 MDMin: 199 12:18:08 -5926.489540 0.1648 MDMin: 200 12:18:08 -5926.489496 0.1812 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5926.566429 Iterations: 15 Function evaluations: 30 Formation Energy: 3.945341083876883 Migration Energy: 1.5882302798618184 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.5855628060326126, 3.948190782787151] [6, 1.6749240003691739, 3.946276615626175] [7, 1.5882302798618184, 3.945341083876883] [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: [1.5855628060326126, 1.6749240003691739] Fitting Results: (array([ 1.79767289, -26.51376096]), 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: [1.6749240003691739, 1.5882302798618184] Fitting Results: (array([ 1.44078269, 50.57452256]), 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: [1.5855628060326126, 1.6749240003691739, 1.5882302798618184] Fitting Results: (array([ 1.63767988, -4.137808 ]), array([0.0049403]), 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: [3.948190782787151, 3.946276615626175] Fitting Results: (array([3.94364727, 0.56793971]), 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: [3.946276615626175, 3.945341083876883] Fitting Results: (array([3.94374994, 0.54576123]), 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: [3.948190782787151, 3.946276615626175, 3.945341083876883] Fitting Results: (array([3.9436933 , 0.56150209]), array([4.08921717e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4407826922272615, 0.1968971907496353] Vacancy Formation Energy: [3.943749943263915, 5.664777562230938e-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" 1.4407826922272615 "source-unit" "eV" "source-std-uncert-value" 0.1968971907496353 } "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" 3.1638794839382167 "source-unit" "angstrom" } "host-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } } { "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" 3.943749943263915 "source-unit" "eV" "source-std-uncert-value" 5.664777562230938e-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" [ "bcc" ] } "host-a" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "host-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.320000001280086 "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" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1638794839382167 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1638794839382167 "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" [ "W" ] } } ]