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: Si SW_BalamaneHaliciogluTiller_1992_Si__MO_113686039439_005 diamond [5.430949777364731] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:20:23 -989.454207 2.5704 MDMin: 1 12:20:24 -990.020654 2.0217 MDMin: 2 12:20:24 -990.417658 0.8782 MDMin: 3 12:20:24 -990.513312 0.7134 MDMin: 4 12:20:25 -990.558300 0.6240 MDMin: 5 12:20:25 -990.570398 0.6964 MDMin: 6 12:20:25 -990.577177 0.7218 MDMin: 7 12:20:26 -990.576156 1.4699 MDMin: 8 12:20:26 -990.586566 1.7987 MDMin: 9 12:20:27 -990.590280 1.5431 MDMin: 10 12:20:27 -990.591852 1.5275 MDMin: 11 12:20:27 -990.594389 1.6396 MDMin: 12 12:20:27 -990.597080 0.9069 MDMin: 13 12:20:27 -990.598785 0.4556 MDMin: 14 12:20:27 -990.599624 0.2746 MDMin: 15 12:20:28 -990.600365 0.3463 MDMin: 16 12:20:28 -990.600961 0.3110 MDMin: 17 12:20:28 -990.601397 0.3476 MDMin: 18 12:20:28 -990.601844 0.4003 MDMin: 19 12:20:28 -990.602302 0.4706 MDMin: 20 12:20:28 -990.602659 0.7544 MDMin: 21 12:20:28 -990.602817 0.7606 MDMin: 22 12:20:28 -990.602877 0.9364 MDMin: 23 12:20:29 -990.603620 0.8612 MDMin: 24 12:20:29 -990.603958 0.6979 MDMin: 25 12:20:29 -990.604218 0.4566 MDMin: 26 12:20:29 -990.604484 0.5491 MDMin: 27 12:20:29 -990.604577 0.6396 MDMin: 28 12:20:29 -990.604538 0.9599 MDMin: 29 12:20:29 -990.604457 1.5973 MDMin: 30 12:20:30 -990.604287 2.2958 MDMin: 31 12:20:30 -990.603975 0.8671 MDMin: 32 12:20:30 -990.603994 0.8290 MDMin: 33 12:20:30 -990.603804 0.7549 MDMin: 34 12:20:30 -990.603393 0.6136 MDMin: 35 12:20:30 -990.602918 0.4967 MDMin: 36 12:20:30 -990.603140 0.4510 MDMin: 37 12:20:30 -990.601882 1.3545 MDMin: 38 12:20:30 -990.600184 1.5563 MDMin: 39 12:20:30 -990.597072 1.7929 MDMin: 40 12:20:30 -990.593187 1.2707 MDMin: 41 12:20:30 -990.587357 0.6313 MDMin: 42 12:20:31 -990.590657 0.8159 MDMin: 43 12:20:31 -990.588602 0.4915 MDMin: 44 12:20:31 -990.587307 0.3629 MDMin: 45 12:20:31 -990.586280 0.2867 MDMin: 46 12:20:31 -990.584501 0.2286 MDMin: 47 12:20:31 -990.582381 0.1997 MDMin: 48 12:20:31 -990.581329 0.1830 MDMin: 49 12:20:31 -990.580417 0.1686 MDMin: 50 12:20:31 -990.578652 0.1403 MDMin: 51 12:20:31 -990.576430 0.1463 MDMin: 52 12:20:31 -990.575315 0.1523 MDMin: 53 12:20:31 -990.574698 0.1578 MDMin: 54 12:20:31 -990.573265 0.1707 MDMin: 55 12:20:32 -990.571373 0.1960 MDMin: 56 12:20:32 -990.570194 0.2247 MDMin: 57 12:20:32 -990.570063 0.2388 MDMin: 58 12:20:33 -990.570062 0.2505 MDMin: 59 12:20:33 -990.570419 0.2767 MDMin: 60 12:20:33 -990.571920 0.3113 MDMin: 61 12:20:33 -990.574112 0.3385 MDMin: 62 12:20:34 -990.575697 0.3474 MDMin: 63 12:20:34 -990.578487 0.3615 MDMin: 64 12:20:34 -990.583688 0.3678 MDMin: 65 12:20:35 -990.587470 1.2055 MDMin: 66 12:20:35 -990.588447 0.3653 MDMin: 67 12:20:35 -990.590602 0.5088 MDMin: 68 12:20:36 -990.593086 0.7260 MDMin: 69 12:20:36 -990.594746 0.9187 MDMin: 70 12:20:36 -990.596565 1.1585 MDMin: 71 12:20:36 -990.599274 1.5074 MDMin: 72 12:20:37 -990.602658 1.7601 MDMin: 73 12:20:37 -990.606083 1.6709 MDMin: 74 12:20:38 -990.609591 1.4022 MDMin: 75 12:20:38 -990.613432 1.0973 MDMin: 76 12:20:38 -990.618314 0.7616 MDMin: 77 12:20:38 -990.624209 0.6399 MDMin: 78 12:20:39 -990.630685 0.5925 MDMin: 79 12:20:39 -990.638422 0.5187 MDMin: 80 12:20:39 -990.649241 0.4086 MDMin: 81 12:20:40 -990.661669 0.3372 MDMin: 82 12:20:40 -990.674233 0.3634 MDMin: 83 12:20:41 -990.689418 0.3786 MDMin: 84 12:20:41 -990.709108 0.4055 MDMin: 85 12:20:41 -990.708805 1.1679 MDMin: 86 12:20:41 -990.706746 1.4185 MDMin: 87 12:20:42 -990.702843 1.7160 MDMin: 88 12:20:42 -990.697774 1.6101 MDMin: 89 12:20:42 -990.674199 0.4850 MDMin: 90 12:20:43 -990.693236 1.1492 MDMin: 91 12:20:43 -990.690068 0.7586 MDMin: 92 12:20:43 -990.685764 0.3779 MDMin: 93 12:20:43 -990.683408 0.3996 MDMin: 94 12:20:44 -990.681867 0.4278 MDMin: 95 12:20:44 -990.678637 0.4872 MDMin: 96 12:20:44 -990.673991 0.5649 MDMin: 97 12:20:45 -990.670284 0.6116 MDMin: 98 12:20:45 -990.669125 0.6223 MDMin: 99 12:20:45 -990.667505 0.6292 MDMin: 100 12:20:45 -990.664942 0.6125 MDMin: 101 12:20:46 -990.662416 0.5540 MDMin: 102 12:20:46 -990.661555 0.5145 MDMin: 103 12:20:46 -990.660620 0.4670 MDMin: 104 12:20:46 -990.659012 0.3813 MDMin: 105 12:20:47 -990.657170 0.3421 MDMin: 106 12:20:47 -990.656474 0.3197 MDMin: 107 12:20:47 -990.655652 0.2964 MDMin: 108 12:20:47 -990.653996 0.3089 MDMin: 109 12:20:48 -990.651692 0.3516 MDMin: 110 12:20:48 -990.650441 0.3805 MDMin: 111 12:20:48 -990.649692 0.4001 MDMin: 112 12:20:49 -990.647770 0.4337 MDMin: 113 12:20:49 -990.644701 0.4660 MDMin: 114 12:20:49 -990.641931 0.4705 MDMin: 115 12:20:49 -990.641652 0.4656 MDMin: 116 12:20:49 -990.639562 0.4422 MDMin: 117 12:20:50 -990.635969 0.3716 MDMin: 118 12:20:50 -990.632124 0.2962 MDMin: 119 12:20:50 -990.632408 0.2761 MDMin: 120 12:20:50 -990.629623 0.2141 MDMin: 121 12:20:51 -990.625211 0.1313 MDMin: 122 12:20:51 -990.621978 0.1342 MDMin: 123 12:20:51 -990.621508 0.1363 MDMin: 124 12:20:51 -990.618496 0.1450 MDMin: 125 12:20:52 -990.616285 0.1514 MDMin: 126 12:20:52 -990.615176 0.1553 MDMin: 127 12:20:52 -990.612993 0.1632 MDMin: 128 12:20:52 -990.609760 0.1761 MDMin: 129 12:20:53 -990.606999 0.1878 MDMin: 130 12:20:53 -990.605965 0.1938 MDMin: 131 12:20:53 -990.604177 0.2035 MDMin: 132 12:20:53 -990.601435 0.2198 MDMin: 133 12:20:54 -990.598720 0.2369 MDMin: 134 12:20:54 -990.597488 0.2472 MDMin: 135 12:20:54 -990.596207 0.2577 MDMin: 136 12:20:54 -990.594070 0.2753 MDMin: 137 12:20:55 -990.591502 0.2961 MDMin: 138 12:20:55 -990.589917 0.3104 MDMin: 139 12:20:55 -990.589055 0.3201 MDMin: 140 12:20:55 -990.587344 0.3341 MDMin: 141 12:20:55 -990.585040 0.3486 MDMin: 142 12:20:56 -990.583387 0.3560 MDMin: 143 12:20:56 -990.582775 0.3587 MDMin: 144 12:20:56 -990.581360 0.3591 MDMin: 145 12:20:56 -990.579358 0.3520 MDMin: 146 12:20:57 -990.577832 0.3400 MDMin: 147 12:20:57 -990.577247 0.3304 MDMin: 148 12:20:57 -990.575971 0.3133 MDMin: 149 12:20:57 -990.574144 0.2840 MDMin: 150 12:20:58 -990.572771 0.2585 MDMin: 151 12:20:58 -990.572196 0.2436 MDMin: 152 12:20:58 -990.570956 0.2195 MDMin: 153 12:20:58 -990.569187 0.1855 MDMin: 154 12:20:59 -990.567954 0.1631 MDMin: 155 12:20:59 -990.567436 0.1521 MDMin: 156 12:20:59 -990.566202 0.1324 MDMin: 157 12:20:59 -990.564408 0.1063 MDMin: 158 12:21:00 -990.563217 0.0919 MDMin: 159 12:21:00 -990.562818 0.0862 MDMin: 160 12:21:00 -990.561624 0.0740 MDMin: 161 12:21:00 -990.559779 0.0571 MDMin: 162 12:21:01 -990.558295 0.0666 MDMin: 163 12:21:01 -990.558023 0.0471 MDMin: 164 12:21:01 -990.557206 0.0503 MDMin: 165 12:21:01 -990.555926 0.0551 MDMin: 166 12:21:02 -990.554879 0.0616 MDMin: 167 12:21:02 -990.554636 0.0632 MDMin: 168 12:21:02 -990.554243 0.0669 MDMin: 169 12:21:03 -990.553620 0.0728 MDMin: 170 12:21:03 -990.553131 0.0813 MDMin: 171 12:21:03 -990.553045 0.0846 MDMin: 172 12:21:03 -990.553012 0.0884 MDMin: 173 12:21:04 -990.553041 0.0959 MDMin: 174 12:21:04 -990.553480 0.1084 MDMin: 175 12:21:04 -990.554181 0.1163 MDMin: 176 12:21:05 -990.554622 0.1211 MDMin: 177 12:21:05 -990.555646 0.1290 MDMin: 178 12:21:05 -990.557822 0.1419 MDMin: 179 12:21:06 -990.560475 0.1516 MDMin: 180 12:21:06 -990.561861 0.1566 MDMin: 181 12:21:06 -990.563416 0.1604 MDMin: 182 12:21:06 -990.566721 0.1673 MDMin: 183 12:21:07 -990.571455 0.1730 MDMin: 184 12:21:07 -990.574648 0.1754 MDMin: 185 12:21:07 -990.576563 0.1759 MDMin: 186 12:21:08 -990.580772 0.1759 MDMin: 187 12:21:08 -990.587396 0.1727 MDMin: 188 12:21:08 -990.586386 1.6030 MDMin: 189 12:21:09 -990.586109 0.8952 MDMin: 190 12:21:09 -990.585254 0.6025 MDMin: 191 12:21:09 -990.585040 0.3632 MDMin: 192 12:21:10 -990.584298 0.4540 MDMin: 193 12:21:10 -990.583441 0.5786 MDMin: 194 12:21:10 -990.582490 0.8252 MDMin: 195 12:21:10 -990.581614 1.0921 MDMin: 196 12:21:11 -990.580857 1.4437 MDMin: 197 12:21:11 -990.580193 1.6088 MDMin: 198 12:21:11 -990.579572 1.6402 MDMin: 199 12:21:11 -990.579023 1.3893 MDMin: 200 12:21:12 -990.578576 1.1083 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 992.043210 Iterations: 16 Function evaluations: 32 Formation Energy: 4.6299999999117745 Migration Energy: -1.2232104533948132 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:21:12 -2359.934207 2.5704 MDMin: 1 12:21:13 -2360.500654 2.0217 MDMin: 2 12:21:13 -2360.897658 0.8782 MDMin: 3 12:21:14 -2360.993312 0.7134 MDMin: 4 12:21:14 -2361.038307 0.6240 MDMin: 5 12:21:15 -2361.050523 0.6964 MDMin: 6 12:21:15 -2361.057675 0.7209 MDMin: 7 12:21:16 -2361.056747 1.4746 MDMin: 8 12:21:16 -2361.067599 1.8015 MDMin: 9 12:21:17 -2361.071851 1.5421 MDMin: 10 12:21:17 -2361.073800 1.5275 MDMin: 11 12:21:17 -2361.076652 1.6401 MDMin: 12 12:21:18 -2361.079665 0.8888 MDMin: 13 12:21:18 -2361.081572 0.4476 MDMin: 14 12:21:19 -2361.082575 0.2779 MDMin: 15 12:21:19 -2361.083492 0.3587 MDMin: 16 12:21:20 -2361.083884 0.7578 MDMin: 17 12:21:20 -2361.084300 0.6463 MDMin: 18 12:21:20 -2361.085001 0.5334 MDMin: 19 12:21:21 -2361.085864 0.7396 MDMin: 20 12:21:21 -2361.086274 0.8587 MDMin: 21 12:21:22 -2361.086855 0.8649 MDMin: 22 12:21:22 -2361.087437 0.4904 MDMin: 23 12:21:22 -2361.087691 0.5361 MDMin: 24 12:21:23 -2361.088038 0.8064 MDMin: 25 12:21:23 -2361.088207 1.2987 MDMin: 26 12:21:23 -2361.088178 2.0676 MDMin: 27 12:21:24 -2361.087557 1.1387 MDMin: 28 12:21:24 -2361.087350 0.7369 MDMin: 29 12:21:25 -2361.090524 0.7160 MDMin: 30 12:21:25 -2361.090198 0.6071 MDMin: 31 12:21:26 -2361.089791 0.5189 MDMin: 32 12:21:26 -2361.090356 0.4900 MDMin: 33 12:21:27 -2361.090138 0.4828 MDMin: 34 12:21:28 -2361.089113 1.1571 MDMin: 35 12:21:28 -2361.087710 1.3630 MDMin: 36 12:21:28 -2361.085064 1.7188 MDMin: 37 12:21:29 -2361.071096 0.6442 MDMin: 38 12:21:29 -2361.081596 1.6837 MDMin: 39 12:21:30 -2361.080102 1.3352 MDMin: 40 12:21:30 -2361.077508 0.6476 MDMin: 41 12:21:31 -2361.063121 0.7227 MDMin: 42 12:21:31 -2361.075060 0.3647 MDMin: 43 12:21:32 -2361.073174 0.2418 MDMin: 44 12:21:33 -2361.072076 0.2267 MDMin: 45 12:21:34 -2361.071159 0.2150 MDMin: 46 12:21:34 -2361.069506 0.1887 MDMin: 47 12:21:35 -2361.067409 0.1539 MDMin: 48 12:21:35 -2361.066318 0.1447 MDMin: 49 12:21:36 -2361.065568 0.1496 MDMin: 50 12:21:37 -2361.063901 0.1610 MDMin: 51 12:21:38 -2361.061477 0.1804 MDMin: 52 12:21:38 -2361.059811 0.1960 MDMin: 53 12:21:39 -2361.059280 0.2031 MDMin: 54 12:21:40 -2361.057887 0.2201 MDMin: 55 12:21:40 -2361.055873 0.2487 MDMin: 56 12:21:41 -2361.054120 0.2782 MDMin: 57 12:21:42 -2361.053656 0.2895 MDMin: 58 12:21:42 -2361.053402 0.2962 MDMin: 59 12:21:43 -2361.052902 0.3092 MDMin: 60 12:21:44 -2361.052747 0.3153 MDMin: 61 12:21:44 -2361.053860 0.2951 MDMin: 62 12:21:45 -2361.055016 0.2773 MDMin: 63 12:21:46 -2361.055642 0.2699 MDMin: 64 12:21:47 -2361.058063 0.2410 MDMin: 65 12:21:47 -2361.062112 0.2007 MDMin: 66 12:21:48 -2361.065223 0.1979 MDMin: 67 12:21:49 -2361.067482 0.2083 MDMin: 68 12:21:50 -2361.072408 0.2302 MDMin: 69 12:21:51 -2361.080793 0.2650 MDMin: 70 12:21:51 -2361.088688 0.2961 MDMin: 71 12:21:52 -2361.092742 0.3119 MDMin: 72 12:21:53 -2361.097851 1.3621 MDMin: 73 12:21:53 -2361.100707 0.5472 MDMin: 74 12:21:54 -2361.106765 0.8426 MDMin: 75 12:21:55 -2361.115452 1.3153 MDMin: 76 12:21:55 -2361.123266 1.7190 MDMin: 77 12:21:56 -2361.129841 1.7987 MDMin: 78 12:21:56 -2361.138471 1.6888 MDMin: 79 12:21:57 -2361.151146 1.2377 MDMin: 80 12:21:58 -2361.165282 0.8774 MDMin: 81 12:21:58 -2361.178234 0.7015 MDMin: 82 12:21:59 -2361.198300 0.4646 MDMin: 83 12:22:00 -2361.221628 0.4628 MDMin: 84 12:22:01 -2361.234158 0.3034 MDMin: 85 12:22:01 -2361.233419 0.2022 MDMin: 86 12:22:02 -2361.230635 1.4633 MDMin: 87 12:22:02 -2361.229321 1.6276 MDMin: 88 12:22:03 -2361.225995 1.8115 MDMin: 89 12:22:03 -2361.220950 1.3131 MDMin: 90 12:22:04 -2361.191972 0.3836 MDMin: 91 12:22:05 -2361.212692 0.3674 MDMin: 92 12:22:06 -2361.209902 0.3841 MDMin: 93 12:22:07 -2361.206010 0.4207 MDMin: 94 12:22:07 -2361.189757 0.2929 MDMin: 95 12:22:08 -2361.202152 0.4913 MDMin: 96 12:22:09 -2361.199784 0.5382 MDMin: 97 12:22:09 -2361.196172 0.6023 MDMin: 98 12:22:10 -2361.170927 0.2542 MDMin: 99 12:22:11 -2361.192245 0.6342 MDMin: 100 12:22:11 -2361.190205 0.6385 MDMin: 101 12:22:12 -2361.187395 0.6114 MDMin: 102 12:22:12 -2361.166757 0.3305 MDMin: 103 12:22:13 -2361.184931 0.5547 MDMin: 104 12:22:13 -2361.183154 0.4859 MDMin: 105 12:22:14 -2361.178352 0.3151 MDMin: 106 12:22:15 -2361.180088 0.3761 MDMin: 107 12:22:16 -2361.179081 0.3448 MDMin: 108 12:22:17 -2361.177051 0.2806 MDMin: 109 12:22:18 -2361.171152 0.3678 MDMin: 110 12:22:18 -2361.165758 0.4074 MDMin: 111 12:22:18 -2361.166381 0.4405 MDMin: 112 12:22:19 -2361.167660 0.4707 MDMin: 113 12:22:19 -2361.164564 0.5087 MDMin: 114 12:22:20 -2361.158626 0.5461 MDMin: 115 12:22:21 -2361.157982 0.5711 MDMin: 116 12:22:22 -2361.160276 0.5864 MDMin: 117 12:22:22 -2361.158281 0.5973 MDMin: 118 12:22:23 -2361.153569 0.5910 MDMin: 119 12:22:24 -2361.152580 0.5705 MDMin: 120 12:22:24 -2361.153494 0.4011 MDMin: 121 12:22:25 -2361.151890 0.3112 MDMin: 122 12:22:25 -2361.148963 0.3185 MDMin: 123 12:22:26 -2361.145479 0.2566 MDMin: 124 12:22:27 -2361.143782 0.2687 MDMin: 125 12:22:28 -2361.142406 0.2466 MDMin: 126 12:22:28 -2361.139537 0.2132 MDMin: 127 12:22:29 -2361.135270 0.1573 MDMin: 128 12:22:29 -2361.132511 0.1323 MDMin: 129 12:22:30 -2361.131610 0.1235 MDMin: 130 12:22:30 -2361.128441 0.0960 MDMin: 131 12:22:31 -2361.125137 0.0755 MDMin: 132 12:22:32 -2361.123588 0.0666 MDMin: 133 12:22:33 -2361.121887 0.0594 MDMin: 134 12:22:33 -2361.118979 0.0476 MDMin: 135 12:22:35 -2361.115609 0.0375 MDMin: 136 12:22:36 -2361.113799 0.0351 MDMin: 137 12:22:37 -2361.112495 0.0349 MDMin: 138 12:22:37 -2361.109851 0.0347 MDMin: 139 12:22:38 -2361.105991 0.0343 MDMin: 140 12:22:39 -2361.103129 0.0342 MDMin: 141 12:22:40 -2361.102147 0.0341 MDMin: 142 12:22:41 -2361.099544 0.0340 MDMin: 143 12:22:42 -2361.095340 0.0338 MDMin: 144 12:22:42 -2361.089634 0.0335 MDMin: 145 12:22:43 -2361.085051 0.0347 MDMin: 146 12:22:44 -2361.084906 0.0335 MDMin: 147 12:22:44 -2361.081825 0.0332 MDMin: 148 12:22:45 -2361.080182 0.0333 MDMin: 149 12:22:46 -2361.079475 0.0332 MDMin: 150 12:22:46 -2361.077349 0.0331 MDMin: 151 12:22:46 -2361.073932 0.0330 MDMin: 152 12:22:47 -2361.069562 0.0326 MDMin: 153 12:22:48 -2361.067352 0.0330 MDMin: 154 12:22:49 -2361.066776 0.0327 MDMin: 155 12:22:49 -2361.064522 0.0324 MDMin: 156 12:22:50 -2361.062858 0.0326 MDMin: 157 12:22:51 -2361.062016 0.0323 MDMin: 158 12:22:51 -2361.060544 0.0323 MDMin: 159 12:22:52 -2361.058469 0.0320 MDMin: 160 12:22:53 -2361.056970 0.0320 MDMin: 161 12:22:54 -2361.056282 0.0319 MDMin: 162 12:22:54 -2361.054969 0.0318 MDMin: 163 12:22:55 -2361.053025 0.0316 MDMin: 164 12:22:56 -2361.051588 0.0314 MDMin: 165 12:22:57 -2361.051002 0.0314 MDMin: 166 12:22:57 -2361.049850 0.0312 MDMin: 167 12:22:58 -2361.048086 0.0310 MDMin: 168 12:22:59 -2361.046697 0.0309 MDMin: 169 12:23:00 -2361.046146 0.0308 MDMin: 170 12:23:00 -2361.045217 0.0307 MDMin: 171 12:23:01 -2361.043766 0.0305 MDMin: 172 12:23:01 -2361.042542 0.0303 MDMin: 173 12:23:02 -2361.041997 0.0302 MDMin: 174 12:23:02 -2361.041268 0.0301 MDMin: 175 12:23:02 -2361.040108 0.0308 MDMin: 176 12:23:02 -2361.038967 0.9894 MDMin: 177 12:23:03 -2361.038148 0.7119 MDMin: 178 12:23:04 -2361.036231 0.6772 MDMin: 179 12:23:04 -2361.035787 0.2730 MDMin: 180 12:23:04 -2361.034232 0.3094 MDMin: 181 12:23:05 -2361.032976 0.1835 MDMin: 182 12:23:06 -2361.031647 0.1803 MDMin: 183 12:23:07 -2361.030170 0.1908 MDMin: 184 12:23:07 -2361.028881 0.2043 MDMin: 185 12:23:08 -2361.027888 0.1154 MDMin: 186 12:23:09 -2361.026815 0.1101 MDMin: 187 12:23:10 -2361.025634 0.1146 MDMin: 188 12:23:10 -2361.024673 0.1133 MDMin: 189 12:23:11 -2361.023994 0.0553 MDMin: 190 12:23:12 -2361.023251 0.0554 MDMin: 191 12:23:13 -2361.022432 0.0545 MDMin: 192 12:23:13 -2361.021798 0.0567 MDMin: 193 12:23:14 -2361.021368 0.0604 MDMin: 194 12:23:14 -2361.020908 0.0654 MDMin: 195 12:23:15 -2361.020458 0.0725 MDMin: 196 12:23:15 -2361.020204 0.0795 MDMin: 197 12:23:15 -2361.020113 0.0855 MDMin: 198 12:23:16 -2361.020127 0.0940 MDMin: 199 12:23:16 -2361.020390 0.1061 MDMin: 200 12:23:17 -2361.020916 0.1184 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.548747 Iterations: 17 Function evaluations: 34 Formation Energy: 4.629999999911888 Migration Energy: -1.2487467148275755 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:23:18 -4619.374207 2.5704 MDMin: 1 12:23:18 -4619.940654 2.0217 MDMin: 2 12:23:18 -4620.337658 0.8782 MDMin: 3 12:23:18 -4620.433312 0.7134 MDMin: 4 12:23:18 -4620.478307 0.6240 MDMin: 5 12:23:19 -4620.490523 0.6964 MDMin: 6 12:23:19 -4620.497676 0.7209 MDMin: 7 12:23:19 -4620.496765 1.4745 MDMin: 8 12:23:19 -4620.507616 1.8016 MDMin: 9 12:23:19 -4620.511912 1.5418 MDMin: 10 12:23:19 -4620.513915 1.5276 MDMin: 11 12:23:19 -4620.516821 1.6403 MDMin: 12 12:23:19 -4620.519886 0.8877 MDMin: 13 12:23:20 -4620.521836 0.4465 MDMin: 14 12:23:20 -4620.522885 0.2779 MDMin: 15 12:23:20 -4620.523857 0.3609 MDMin: 16 12:23:21 -4620.524261 0.7583 MDMin: 17 12:23:21 -4620.524720 0.6461 MDMin: 18 12:23:22 -4620.525494 0.5332 MDMin: 19 12:23:22 -4620.526424 0.7385 MDMin: 20 12:23:23 -4620.526873 0.8577 MDMin: 21 12:23:23 -4620.527511 0.8579 MDMin: 22 12:23:24 -4620.528173 0.4768 MDMin: 23 12:23:25 -4620.528499 0.5469 MDMin: 24 12:23:25 -4620.528885 0.8350 MDMin: 25 12:23:26 -4620.529105 1.3388 MDMin: 26 12:23:26 -4620.529130 2.0838 MDMin: 27 12:23:27 -4620.528544 1.0359 MDMin: 28 12:23:27 -4620.528654 0.7507 MDMin: 29 12:23:28 -4620.531599 0.7251 MDMin: 30 12:23:29 -4620.531339 0.6010 MDMin: 31 12:23:30 -4620.530831 0.4962 MDMin: 32 12:23:30 -4620.531543 0.4915 MDMin: 33 12:23:31 -4620.531443 0.4669 MDMin: 34 12:23:32 -4620.530974 0.3961 MDMin: 35 12:23:33 -4620.529262 1.2113 MDMin: 36 12:23:33 -4620.528047 1.3889 MDMin: 37 12:23:34 -4620.525436 1.7414 MDMin: 38 12:23:34 -4620.515291 0.5834 MDMin: 39 12:23:35 -4620.521700 1.6244 MDMin: 40 12:23:36 -4620.520278 1.2694 MDMin: 41 12:23:37 -4620.517692 0.5982 MDMin: 42 12:23:38 -4620.496448 0.6977 MDMin: 43 12:23:38 -4620.514817 0.2865 MDMin: 44 12:23:39 -4620.512879 0.2181 MDMin: 45 12:23:40 -4620.512001 0.2034 MDMin: 46 12:23:41 -4620.510924 0.1857 MDMin: 47 12:23:41 -4620.509175 0.1558 MDMin: 48 12:23:43 -4620.507460 0.1633 MDMin: 49 12:23:44 -4620.506635 0.1696 MDMin: 50 12:23:45 -4620.505552 0.1785 MDMin: 51 12:23:46 -4620.503890 0.1937 MDMin: 52 12:23:47 -4620.502321 0.2103 MDMin: 53 12:23:47 -4620.501478 0.2209 MDMin: 54 12:23:48 -4620.500555 0.2331 MDMin: 55 12:23:49 -4620.499234 0.2518 MDMin: 56 12:23:50 -4620.497976 0.2706 MDMin: 57 12:23:50 -4620.497256 0.2821 MDMin: 58 12:23:51 -4620.496669 0.2911 MDMin: 59 12:23:52 -4620.495946 0.3007 MDMin: 60 12:23:53 -4620.495364 0.3046 MDMin: 61 12:23:54 -4620.495160 0.3024 MDMin: 62 12:23:54 -4620.495152 0.2971 MDMin: 63 12:23:55 -4620.495364 0.2844 MDMin: 64 12:23:56 -4620.496042 0.2619 MDMin: 65 12:23:56 -4620.496963 0.2418 MDMin: 66 12:23:57 -4620.497940 0.2255 MDMin: 67 12:23:58 -4620.499685 0.2015 MDMin: 68 12:23:58 -4620.502549 0.1725 MDMin: 69 12:23:59 -4620.505482 0.1836 MDMin: 70 12:23:59 -4620.508060 0.1921 MDMin: 71 12:24:00 -4620.512054 0.2025 MDMin: 72 12:24:00 -4620.517960 0.2143 MDMin: 73 12:24:01 -4620.523771 0.2223 MDMin: 74 12:24:01 -4620.526739 1.3119 MDMin: 75 12:24:02 -4620.528787 0.4603 MDMin: 76 12:24:03 -4620.533180 0.6906 MDMin: 77 12:24:03 -4620.539203 1.0788 MDMin: 78 12:24:04 -4620.544087 1.4598 MDMin: 79 12:24:04 -4620.548543 1.6917 MDMin: 80 12:24:05 -4620.554802 1.8147 MDMin: 81 12:24:06 -4620.563597 1.5271 MDMin: 82 12:24:06 -4620.573552 1.1229 MDMin: 83 12:24:07 -4620.584284 0.9014 MDMin: 84 12:24:07 -4620.597925 0.6171 MDMin: 85 12:24:08 -4620.619042 0.4044 MDMin: 86 12:24:08 -4620.639153 0.4347 MDMin: 87 12:24:09 -4620.655562 0.4383 MDMin: 88 12:24:09 -4620.672013 1.2480 MDMin: 89 12:24:10 -4620.669241 1.5703 MDMin: 90 12:24:11 -4620.665080 1.7340 MDMin: 91 12:24:12 -4620.635923 0.6450 MDMin: 92 12:24:13 -4620.659436 1.1518 MDMin: 93 12:24:14 -4620.656726 0.8036 MDMin: 94 12:24:15 -4620.652459 0.4016 MDMin: 95 12:24:16 -4620.649629 0.4210 MDMin: 96 12:24:16 -4620.648555 0.4514 MDMin: 97 12:24:17 -4620.645599 0.5248 MDMin: 98 12:24:17 -4620.641117 0.6215 MDMin: 99 12:24:18 -4620.635946 0.6611 MDMin: 100 12:24:19 -4620.596424 0.6026 MDMin: 101 12:24:20 -4620.632859 0.6183 MDMin: 102 12:24:21 -4620.631036 0.5490 MDMin: 103 12:24:21 -4620.629634 0.4854 MDMin: 104 12:24:22 -4620.628671 0.4331 MDMin: 105 12:24:22 -4620.627504 0.4089 MDMin: 106 12:24:23 -4620.626078 0.4096 MDMin: 107 12:24:24 -4620.624699 0.3926 MDMin: 108 12:24:24 -4620.623519 0.3752 MDMin: 109 12:24:25 -4620.622260 0.3581 MDMin: 110 12:24:25 -4620.620711 0.3340 MDMin: 111 12:24:26 -4620.619130 0.3051 MDMin: 112 12:24:27 -4620.617773 0.2804 MDMin: 113 12:24:27 -4620.616263 0.2518 MDMin: 114 12:24:27 -4620.614388 0.2194 MDMin: 115 12:24:28 -4620.612554 0.1890 MDMin: 116 12:24:29 -4620.611049 0.1683 MDMin: 117 12:24:29 -4620.609323 0.1458 MDMin: 118 12:24:30 -4620.607176 0.1229 MDMin: 119 12:24:30 -4620.605154 0.1210 MDMin: 120 12:24:31 -4620.603551 0.1274 MDMin: 121 12:24:32 -4620.601700 0.1352 MDMin: 122 12:24:33 -4620.599402 0.1456 MDMin: 123 12:24:33 -4620.597245 0.1558 MDMin: 124 12:24:34 -4620.595571 0.1644 MDMin: 125 12:24:35 -4620.593701 0.1746 MDMin: 126 12:24:35 -4620.591380 0.1885 MDMin: 127 12:24:35 -4620.589139 0.2029 MDMin: 128 12:24:36 -4620.587398 0.2154 MDMin: 129 12:24:37 -4620.585586 0.2294 MDMin: 130 12:24:37 -4620.583353 0.2481 MDMin: 131 12:24:38 -4620.581091 0.2684 MDMin: 132 12:24:39 -4620.579296 0.2861 MDMin: 133 12:24:39 -4620.577589 0.3041 MDMin: 134 12:24:40 -4620.575521 0.3263 MDMin: 135 12:24:41 -4620.573328 0.3497 MDMin: 136 12:24:41 -4620.571551 0.3688 MDMin: 137 12:24:42 -4620.570000 0.3848 MDMin: 138 12:24:43 -4620.568143 0.4005 MDMin: 139 12:24:44 -4620.566109 0.4121 MDMin: 140 12:24:44 -4620.564451 0.4166 MDMin: 141 12:24:45 -4620.563081 0.4152 MDMin: 142 12:24:46 -4620.561406 0.4070 MDMin: 143 12:24:47 -4620.559528 0.3894 MDMin: 144 12:24:48 -4620.558013 0.3679 MDMin: 145 12:24:49 -4620.556761 0.3453 MDMin: 146 12:24:49 -4620.555157 0.3151 MDMin: 147 12:24:50 -4620.553348 0.2791 MDMin: 148 12:24:50 -4620.551951 0.2495 MDMin: 149 12:24:51 -4620.550754 0.2247 MDMin: 150 12:24:52 -4620.549133 0.1945 MDMin: 151 12:24:52 -4620.547330 0.1641 MDMin: 152 12:24:53 -4620.546035 0.1439 MDMin: 153 12:24:53 -4620.544886 0.1281 MDMin: 154 12:24:54 -4620.543240 0.1085 MDMin: 155 12:24:55 -4620.541426 0.0902 MDMin: 156 12:24:55 -4620.540216 0.0796 MDMin: 157 12:24:56 -4620.539140 0.0715 MDMin: 158 12:24:56 -4620.537504 0.0609 MDMin: 159 12:24:57 -4620.535671 0.0510 MDMin: 160 12:24:57 -4620.534519 0.0458 MDMin: 161 12:24:58 -4620.533549 0.0419 MDMin: 162 12:24:59 -4620.531952 0.0364 MDMin: 163 12:24:59 -4620.530066 0.0310 MDMin: 164 12:25:00 -4620.528932 0.0307 MDMin: 165 12:25:01 -4620.528107 0.0306 MDMin: 166 12:25:01 -4620.526554 0.0305 MDMin: 167 12:25:01 -4620.524521 0.0303 MDMin: 168 12:25:02 -4620.523314 0.0302 MDMin: 169 12:25:03 -4620.522668 0.0301 MDMin: 170 12:25:03 -4620.521124 0.0300 MDMin: 171 12:25:04 -4620.518752 0.0298 MDMin: 172 12:25:05 -4620.516995 0.0296 MDMin: 173 12:25:05 -4620.516469 0.0295 MDMin: 174 12:25:06 -4620.515122 0.0294 MDMin: 175 12:25:06 -4620.512918 0.0291 MDMin: 176 12:25:07 -4620.510914 0.0289 MDMin: 177 12:25:08 -4620.510335 0.0288 MDMin: 178 12:25:08 -4620.509632 0.0287 MDMin: 179 12:25:09 -4620.508144 0.0286 MDMin: 180 12:25:10 -4620.506192 0.0284 MDMin: 181 12:25:11 -4620.505203 0.0282 MDMin: 182 12:25:11 -4620.504787 0.0282 MDMin: 183 12:25:12 -4620.503419 0.0280 MDMin: 184 12:25:13 -4620.501303 0.0278 MDMin: 185 12:25:13 -4620.499425 0.0275 MDMin: 186 12:25:14 -4620.498959 0.0275 MDMin: 187 12:25:15 -4620.498470 0.0274 MDMin: 188 12:25:15 -4620.497258 0.0272 MDMin: 189 12:25:16 -4620.495408 0.0270 MDMin: 190 12:25:17 -4620.493901 0.0268 MDMin: 191 12:25:18 -4620.493497 0.0267 MDMin: 192 12:25:18 -4620.492936 0.0267 MDMin: 193 12:25:19 -4620.491810 0.0265 MDMin: 194 12:25:19 -4620.490468 0.0267 MDMin: 195 12:25:20 -4620.489857 0.0273 MDMin: 196 12:25:20 -4620.489549 0.0280 MDMin: 197 12:25:21 -4620.488607 0.0295 MDMin: 198 12:25:21 -4620.487122 0.0324 MDMin: 199 12:25:22 -4620.485372 0.0367 MDMin: 200 12:25:23 -4620.484745 0.0383 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.990077 Iterations: 17 Function evaluations: 34 Formation Energy: 4.629999999911888 Migration Energy: -1.2500772963248892 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, -1.2232104533948132, 4.6299999999117745] [4, -1.2487467148275755, 4.629999999911888] [5, -1.2500772963248892, 4.629999999911888] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [-1.2232104533948132, -1.2487467148275755] Fitting Results: (array([-1.26738128, 1.19261243]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [-1.2487467148275755, -1.2500772963248892] Fitting Results: (array([-1.25147332, 0.17450249]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [-1.2232104533948132, -1.2487467148275755, -1.2500772963248892] Fitting Results: (array([-1.26056123, 0.98330381]), array([2.03198739e-05]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [4.6299999999117745, 4.629999999911888] Fitting Results: (array([ 4.63000000e+00, -5.33831459e-12]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [4.629999999911888, 4.629999999911888] Fitting Results: (array([ 4.63000000e+00, -2.34241685e-17]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [4.6299999999117745, 4.629999999911888, 4.629999999911888] Fitting Results: (array([ 4.63000000e+00, -4.22358125e-12]), array([5.54116157e-28]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [-1.2514733162564962, 0.009087909313531206] Vacancy Formation Energy: [4.629999999911886, 5.240252676230739e-14] 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" -1.2514733162564962 "source-unit" "eV" "source-std-uncert-value" 0.009087909313531206 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 4.629999999911886 "source-unit" "eV" "source-std-uncert-value" 5.240252676230739e-14 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "host-c" { "source-value" 5.430949777364731 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.039999999293315 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430949777364731 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430949777364731 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]