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 MEAM_LAMMPS_KangEunJun_2014_SiC__MO_477506997611_002 diamond [5.427092581987381] 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 12:21:35 -989.984895 6.2776 MDMin: 1 12:21:36 -990.225299 1.1485 MDMin: 2 12:21:37 -990.550464 8.9796 MDMin: 3 12:21:38 -990.220437 2.3583 MDMin: 4 12:21:38 -990.799734 1.6792 MDMin: 5 12:21:39 -990.977224 1.1036 MDMin: 6 12:21:40 -991.081805 4.1906 MDMin: 7 12:21:40 -991.108091 1.1604 MDMin: 8 12:21:42 -991.127732 0.7706 MDMin: 9 12:21:43 -991.150879 0.6329 MDMin: 10 12:21:43 -991.145135 9.1548 MDMin: 11 12:21:44 -989.878908 2.3012 MDMin: 12 12:21:45 -990.572887 1.9062 MDMin: 13 12:21:45 -991.197490 1.3583 MDMin: 14 12:21:46 -991.075709 0.8172 MDMin: 15 12:21:47 -991.170389 0.7590 MDMin: 16 12:21:48 -991.202644 0.8745 MDMin: 17 12:21:48 -991.211328 0.4823 MDMin: 18 12:21:49 -991.213797 7.0246 MDMin: 19 12:21:49 -991.214880 2.1916 MDMin: 20 12:21:50 -991.215414 9.9968 MDMin: 21 12:21:51 -989.927719 6.3338 MDMin: 22 12:21:51 -990.461523 1.7505 MDMin: 23 12:21:52 -991.084707 2.4486 MDMin: 24 12:21:53 -990.936478 28.7551 MDMin: 25 12:21:53 -977.451131 14.7177 MDMin: 26 12:21:54 -987.972087 3.8383 MDMin: 27 12:21:54 -989.719410 0.9328 MDMin: 28 12:21:55 -990.117411 0.6274 MDMin: 29 12:21:56 -990.271058 1.3436 MDMin: 30 12:21:56 -990.387258 0.8669 MDMin: 31 12:21:57 -990.445971 0.6878 MDMin: 32 12:21:58 -990.544180 19.8047 MDMin: 33 12:21:59 -988.005429 2.7878 MDMin: 34 12:21:59 -988.875447 2.6815 MDMin: 35 12:22:00 -990.630954 2.0847 MDMin: 36 12:22:01 -990.801347 9.1971 MDMin: 37 12:22:02 -990.314839 1.7795 MDMin: 38 12:22:03 -990.769402 1.4794 MDMin: 39 12:22:03 -990.876046 0.9656 MDMin: 40 12:22:03 -990.929721 8.9040 MDMin: 41 12:22:04 -990.561607 2.4564 MDMin: 42 12:22:04 -990.940395 2.1268 MDMin: 43 12:22:05 -991.017184 1.1776 MDMin: 44 12:22:06 -991.222464 4.7601 MDMin: 45 12:22:07 -990.832104 5.3490 MDMin: 46 12:22:07 -990.935806 1.2501 MDMin: 47 12:22:08 -991.083246 4.0462 MDMin: 48 12:22:09 -990.701937 19.5931 MDMin: 49 12:22:09 -987.899490 2.0719 MDMin: 50 12:22:10 -988.518994 1.8540 MDMin: 51 12:22:11 -989.635919 1.2720 MDMin: 52 12:22:11 -991.222407 1.8804 MDMin: 53 12:22:12 -990.381261 0.7102 MDMin: 54 12:22:13 -990.494722 4.4009 MDMin: 55 12:22:14 -990.563494 2.1563 MDMin: 56 12:22:15 -990.600426 1.4070 MDMin: 57 12:22:15 -990.708098 0.9361 MDMin: 58 12:22:16 -990.730749 0.4471 MDMin: 59 12:22:17 -990.816891 5.8681 MDMin: 60 12:22:17 -990.352614 1.9059 MDMin: 61 12:22:18 -990.854469 1.2530 MDMin: 62 12:22:18 -991.222203 0.8800 MDMin: 63 12:22:19 -991.222172 2.3220 MDMin: 64 12:22:20 -991.222148 4.0017 MDMin: 65 12:22:21 -990.749212 0.7872 MDMin: 66 12:22:22 -990.827677 4.5376 MDMin: 67 12:22:22 -990.893675 1.8429 MDMin: 68 12:22:23 -990.913631 1.5888 MDMin: 69 12:22:24 -990.960113 1.0060 MDMin: 70 12:22:25 -990.977031 5.1378 MDMin: 71 12:22:25 -990.984394 1.6414 MDMin: 72 12:22:26 -990.995176 8.6208 MDMin: 73 12:22:27 -990.886687 1.8761 MDMin: 74 12:22:28 -991.009298 1.6156 MDMin: 75 12:22:29 -991.025311 0.9503 MDMin: 76 12:22:29 -991.038044 1.0672 MDMin: 77 12:22:30 -991.042610 0.7113 MDMin: 78 12:22:31 -991.061191 8.3548 MDMin: 79 12:22:31 -990.805267 11.3392 MDMin: 80 12:22:32 -990.346359 1.9025 MDMin: 81 12:22:32 -990.756564 4.4409 MDMin: 82 12:22:33 -990.869942 1.8131 MDMin: 83 12:22:34 -991.180222 1.4772 MDMin: 84 12:22:35 -991.221415 1.2910 MDMin: 85 12:22:35 -991.221368 5.9404 MDMin: 86 12:22:36 -991.000825 2.0939 MDMin: 87 12:22:37 -990.987941 18.4446 MDMin: 88 12:22:38 -990.071372 5.3028 MDMin: 89 12:22:39 -990.414782 2.2770 MDMin: 90 12:22:39 -990.537042 1.8273 MDMin: 91 12:22:39 -990.897074 4.0155 MDMin: 92 12:22:40 -990.726771 1.3610 MDMin: 93 12:22:40 -990.871562 2.7604 MDMin: 94 12:22:41 -991.107157 4.5477 MDMin: 95 12:22:42 -991.221076 6.2624 MDMin: 96 12:22:42 -991.221058 7.7285 MDMin: 97 12:22:43 -990.926335 1.6512 MDMin: 98 12:22:43 -991.160296 2.8457 MDMin: 99 12:22:44 -991.048034 2.6768 MDMin: 100 12:22:44 -991.158780 1.1004 MDMin: 101 12:22:45 -991.172512 7.7712 MDMin: 102 12:22:46 -990.782189 1.8662 MDMin: 103 12:22:46 -991.104924 1.7527 MDMin: 104 12:22:47 -991.220742 0.8101 MDMin: 105 12:22:47 -991.220708 1.6449 MDMin: 106 12:22:48 -991.220686 1.0007 MDMin: 107 12:22:49 -991.220675 0.9429 MDMin: 108 12:22:50 -991.208021 0.6702 MDMin: 109 12:22:50 -991.220688 10.4442 MDMin: 110 12:22:51 -990.506545 1.6538 MDMin: 111 12:22:52 -990.747965 1.6389 MDMin: 112 12:22:53 -991.223230 4.9281 MDMin: 113 12:22:53 -990.792557 2.7113 MDMin: 114 12:22:54 -991.023416 1.5326 MDMin: 115 12:22:55 -991.165696 1.0995 MDMin: 116 12:22:55 -991.223273 0.9987 MDMin: 117 12:22:56 -991.223288 8.0007 MDMin: 118 12:22:57 -990.917265 1.5808 MDMin: 119 12:22:58 -991.161527 1.6729 MDMin: 120 12:22:58 -991.133048 1.2981 MDMin: 121 12:22:59 -991.223379 0.7120 MDMin: 122 12:22:59 -991.223415 0.7095 MDMin: 123 12:23:00 -991.223447 9.7773 MDMin: 124 12:23:01 -990.699193 10.8053 MDMin: 125 12:23:01 -990.398585 5.2017 MDMin: 126 12:23:02 -990.571158 4.8210 MDMin: 127 12:23:02 -990.810684 2.3985 MDMin: 128 12:23:03 -991.136803 1.9934 MDMin: 129 12:23:03 -991.221919 1.4125 MDMin: 130 12:23:04 -991.196510 2.7338 MDMin: 131 12:23:05 -991.223659 1.1313 MDMin: 132 12:23:05 -991.223679 9.5649 MDMin: 133 12:23:05 -990.954076 4.5859 MDMin: 134 12:23:05 -990.987830 3.9759 MDMin: 135 12:23:06 -991.223725 1.2639 MDMin: 136 12:23:07 -991.223738 1.2709 MDMin: 137 12:23:07 -991.223774 4.3315 MDMin: 138 12:23:08 -991.192724 2.3907 MDMin: 139 12:23:08 -991.205291 1.0132 MDMin: 140 12:23:09 -991.223841 0.8925 MDMin: 141 12:23:09 -991.223879 9.7863 MDMin: 142 12:23:09 -990.531829 1.7944 MDMin: 143 12:23:10 -990.795354 1.6172 MDMin: 144 12:23:10 -991.223955 7.4314 MDMin: 145 12:23:11 -991.010281 20.0234 MDMin: 146 12:23:11 -990.253758 1.7854 MDMin: 147 12:23:12 -990.563784 1.5721 MDMin: 148 12:23:13 -991.166717 7.0820 MDMin: 149 12:23:13 -990.820611 2.4298 MDMin: 150 12:23:14 -991.043629 1.6299 MDMin: 151 12:23:15 -991.224067 1.0361 MDMin: 152 12:23:15 -991.224101 6.8040 MDMin: 153 12:23:16 -990.553778 4.8253 MDMin: 154 12:23:16 -990.993918 1.8565 MDMin: 155 12:23:17 -991.224117 1.8671 MDMin: 156 12:23:17 -991.224136 1.2186 MDMin: 157 12:23:17 -991.224149 4.2781 MDMin: 158 12:23:18 -990.950309 11.5148 MDMin: 159 12:23:19 -990.729319 1.6358 MDMin: 160 12:23:19 -990.934060 3.2603 MDMin: 161 12:23:20 -991.222275 1.7519 MDMin: 162 12:23:21 -991.224172 2.8318 MDMin: 163 12:23:22 -991.224180 1.5475 MDMin: 164 12:23:22 -991.224184 1.2237 MDMin: 165 12:23:22 -991.206834 7.0491 MDMin: 166 12:23:23 -991.172366 9.1559 MDMin: 167 12:23:24 -990.159076 2.2620 MDMin: 168 12:23:25 -990.494675 15.5209 MDMin: 169 12:23:26 -990.173021 2.1144 MDMin: 170 12:23:27 -990.551482 1.2661 MDMin: 171 12:23:27 -991.018846 1.4933 MDMin: 172 12:23:28 -991.137779 8.4202 MDMin: 173 12:23:29 -990.946491 13.8415 MDMin: 174 12:23:29 -990.151946 9.0019 MDMin: 175 12:23:29 -990.539479 7.0312 MDMin: 176 12:23:30 -990.342034 6.8731 MDMin: 177 12:23:31 -990.806080 5.5711 MDMin: 178 12:23:31 -991.068081 5.4517 MDMin: 179 12:23:32 -991.144066 5.5356 MDMin: 180 12:23:32 -991.031665 5.1968 MDMin: 181 12:23:33 -991.224255 1.2664 MDMin: 182 12:23:34 -991.224273 0.8007 MDMin: 183 12:23:34 -991.224285 1.3300 MDMin: 184 12:23:35 -991.168558 5.4592 MDMin: 185 12:23:36 -991.153929 1.4968 MDMin: 186 12:23:36 -991.224283 1.0193 MDMin: 187 12:23:37 -991.224300 9.7138 MDMin: 188 12:23:37 -990.624502 1.8161 MDMin: 189 12:23:38 -990.883823 4.5341 MDMin: 190 12:23:39 -990.903137 2.0019 MDMin: 191 12:23:39 -991.159093 1.2857 MDMin: 192 12:23:40 -991.219074 8.3014 MDMin: 193 12:23:40 -990.962851 5.7616 MDMin: 194 12:23:41 -991.177442 1.5254 MDMin: 195 12:23:42 -991.224405 1.3993 MDMin: 196 12:23:42 -991.224420 9.8991 MDMin: 197 12:23:43 -990.641565 5.5191 MDMin: 198 12:23:43 -990.942424 3.8884 MDMin: 199 12:23:43 -991.211468 10.1380 MDMin: 200 12:23:44 -990.868908 2.1683 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.201250 Iterations: 18 Function evaluations: 36 Formation Energy: 3.002468775560601 Migration Energy: 1.2462807630856787 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:23:47 -2360.464901 6.2784 MDMin: 1 12:23:48 -2360.705233 1.1483 MDMin: 2 12:23:49 -2361.030222 9.0315 MDMin: 3 12:23:49 -2360.693969 2.3565 MDMin: 4 12:23:50 -2361.272546 1.6800 MDMin: 5 12:23:51 -2361.456463 1.1052 MDMin: 6 12:23:52 -2361.561591 4.4284 MDMin: 7 12:23:52 -2361.588509 1.1579 MDMin: 8 12:23:53 -2361.608605 0.6901 MDMin: 9 12:23:54 -2361.641584 0.6252 MDMin: 10 12:23:54 -2361.621830 4.6186 MDMin: 11 12:23:55 -2361.507357 3.8813 MDMin: 12 12:23:55 -2361.675400 1.3151 MDMin: 13 12:23:55 -2361.681305 8.9323 MDMin: 14 12:23:56 -2360.929086 8.3845 MDMin: 15 12:23:56 -2361.085168 3.7179 MDMin: 16 12:23:57 -2361.475867 25.0704 MDMin: 17 12:23:58 -2355.782886 3.2159 MDMin: 18 12:23:59 -2356.810521 2.0701 MDMin: 19 12:23:59 -2358.268152 3.3964 MDMin: 20 12:24:00 -2359.363797 4.8258 MDMin: 21 12:24:01 -2360.107277 2.2165 MDMin: 22 12:24:02 -2360.357644 2.1129 MDMin: 23 12:24:04 -2360.973673 1.7065 MDMin: 24 12:24:04 -2361.546312 4.4871 MDMin: 25 12:24:06 -2360.939881 2.2548 MDMin: 26 12:24:06 -2361.392435 1.1880 MDMin: 27 12:24:07 -2361.571475 4.4320 MDMin: 28 12:24:08 -2361.685288 2.0888 MDMin: 29 12:24:09 -2361.697175 1.3423 MDMin: 30 12:24:11 -2361.716593 1.5583 MDMin: 31 12:24:11 -2361.716813 1.0126 MDMin: 32 12:24:13 -2361.717408 2.4087 MDMin: 33 12:24:13 -2361.717682 2.5865 MDMin: 34 12:24:14 -2361.444285 0.6065 MDMin: 35 12:24:15 -2361.519117 0.2833 MDMin: 36 12:24:15 -2361.557538 0.7043 MDMin: 37 12:24:16 -2361.120016 28.4709 MDMin: 38 12:24:17 -2358.174108 5.8496 MDMin: 39 12:24:17 -2359.131483 2.0085 MDMin: 40 12:24:18 -2360.336192 11.0820 MDMin: 41 12:24:19 -2359.396571 2.5677 MDMin: 42 12:24:20 -2360.171956 2.1632 MDMin: 43 12:24:21 -2361.105556 1.2120 MDMin: 44 12:24:22 -2361.346436 5.3828 MDMin: 45 12:24:23 -2361.150531 1.9245 MDMin: 46 12:24:24 -2361.512282 1.5006 MDMin: 47 12:24:25 -2361.321529 0.6376 MDMin: 48 12:24:25 -2361.517664 14.6263 MDMin: 49 12:24:26 -2360.905833 13.1058 MDMin: 50 12:24:26 -2360.254374 1.8410 MDMin: 51 12:24:27 -2360.710905 1.6494 MDMin: 52 12:24:28 -2361.521303 5.6262 MDMin: 53 12:24:28 -2361.045021 2.0094 MDMin: 54 12:24:29 -2361.369173 1.1460 MDMin: 55 12:24:30 -2361.586157 0.7490 MDMin: 56 12:24:31 -2361.673176 0.6393 MDMin: 57 12:24:32 -2361.713397 2.6423 MDMin: 58 12:24:33 -2361.720685 12.9235 MDMin: 59 12:24:33 -2360.554391 3.7455 MDMin: 60 12:24:34 -2360.828545 1.6525 MDMin: 61 12:24:35 -2361.456629 1.6047 MDMin: 62 12:24:36 -2361.720672 0.7939 MDMin: 63 12:24:37 -2361.720680 2.5148 MDMin: 64 12:24:38 -2361.610983 1.2398 MDMin: 65 12:24:38 -2361.690122 0.8032 MDMin: 66 12:24:39 -2361.720648 0.3994 MDMin: 67 12:24:40 -2361.720639 1.5689 MDMin: 68 12:24:40 -2361.720631 4.1249 MDMin: 69 12:24:41 -2361.477548 1.9976 MDMin: 70 12:24:42 -2361.096494 1.2698 MDMin: 71 12:24:43 -2361.679286 1.0467 MDMin: 72 12:24:43 -2361.646139 0.7987 MDMin: 73 12:24:44 -2361.322300 20.2148 MDMin: 74 12:24:45 -2360.768477 3.0746 MDMin: 75 12:24:46 -2361.112729 1.8176 MDMin: 76 12:24:47 -2361.444966 1.7043 MDMin: 77 12:24:48 -2361.601397 1.7832 MDMin: 78 12:24:48 -2361.656538 0.8370 MDMin: 79 12:24:49 -2361.697142 0.7047 MDMin: 80 12:24:50 -2361.720351 5.4066 MDMin: 81 12:24:51 -2361.364528 9.5313 MDMin: 82 12:24:52 -2361.382681 1.6081 MDMin: 83 12:24:53 -2361.586743 1.4852 MDMin: 84 12:24:54 -2361.720234 10.5320 MDMin: 85 12:24:55 -2360.839166 1.9614 MDMin: 86 12:24:56 -2361.167626 1.5940 MDMin: 87 12:24:56 -2361.720144 1.2106 MDMin: 88 12:24:57 -2361.720095 2.3584 MDMin: 89 12:24:58 -2361.716524 3.1630 MDMin: 90 12:24:59 -2361.720048 1.8269 MDMin: 91 12:24:59 -2361.679705 1.7356 MDMin: 92 12:25:00 -2361.720009 2.5241 MDMin: 93 12:25:01 -2361.719996 2.5722 MDMin: 94 12:25:02 -2361.719982 1.1882 MDMin: 95 12:25:02 -2361.719974 1.2615 MDMin: 96 12:25:03 -2361.669052 1.9548 MDMin: 97 12:25:04 -2361.711811 3.0967 MDMin: 98 12:25:05 -2361.508300 1.5312 MDMin: 99 12:25:05 -2361.629175 0.8238 MDMin: 100 12:25:06 -2361.699546 11.0335 MDMin: 101 12:25:07 -2360.858425 2.0793 MDMin: 102 12:25:08 -2361.171884 1.8036 MDMin: 103 12:25:08 -2361.697696 5.1037 MDMin: 104 12:25:09 -2361.455181 1.6395 MDMin: 105 12:25:10 -2361.631049 1.4743 MDMin: 106 12:25:11 -2361.719687 0.8746 MDMin: 107 12:25:11 -2361.719664 1.3809 MDMin: 108 12:25:12 -2361.719646 5.3212 MDMin: 109 12:25:12 -2361.719631 1.5332 MDMin: 110 12:25:13 -2361.719622 1.3875 MDMin: 111 12:25:14 -2361.719597 3.3710 MDMin: 112 12:25:15 -2361.708517 9.0831 MDMin: 113 12:25:16 -2361.215088 12.5964 MDMin: 114 12:25:17 -2360.019351 4.5345 MDMin: 115 12:25:17 -2360.462952 1.5863 MDMin: 116 12:25:18 -2361.154517 6.9703 MDMin: 117 12:25:19 -2361.443120 1.5101 MDMin: 118 12:25:19 -2361.666776 1.4573 MDMin: 119 12:25:20 -2361.719360 2.9062 MDMin: 120 12:25:21 -2361.588875 10.5546 MDMin: 121 12:25:22 -2361.009571 4.5890 MDMin: 122 12:25:22 -2361.461649 2.2159 MDMin: 123 12:25:23 -2361.714500 1.2333 MDMin: 124 12:25:23 -2361.719414 0.5325 MDMin: 125 12:25:24 -2361.719416 1.2484 MDMin: 126 12:25:24 -2361.656694 0.6861 MDMin: 127 12:25:25 -2361.699909 0.2762 MDMin: 128 12:25:26 -2361.719396 0.2426 MDMin: 129 12:25:26 -2361.719390 1.4740 MDMin: 130 12:25:27 -2361.719387 0.9101 MDMin: 131 12:25:27 -2361.719385 0.5889 MDMin: 132 12:25:28 -2361.719378 5.7491 MDMin: 133 12:25:29 -2361.719375 1.5099 MDMin: 134 12:25:29 -2361.719373 1.3509 MDMin: 135 12:25:30 -2361.719366 0.5279 MDMin: 136 12:25:30 -2361.719360 5.8082 MDMin: 137 12:25:32 -2361.597176 1.9330 MDMin: 138 12:25:32 -2361.719351 1.6179 MDMin: 139 12:25:33 -2361.719343 2.4847 MDMin: 140 12:25:34 -2361.719338 0.9264 MDMin: 141 12:25:35 -2361.719335 0.7201 MDMin: 142 12:25:35 -2361.719326 6.0003 MDMin: 143 12:25:36 -2360.852986 2.5814 MDMin: 144 12:25:37 -2361.325247 1.4271 MDMin: 145 12:25:37 -2361.581226 1.4357 MDMin: 146 12:25:38 -2361.649552 1.1743 MDMin: 147 12:25:38 -2361.703576 7.3095 MDMin: 148 12:25:39 -2361.464581 1.9896 MDMin: 149 12:25:40 -2361.655658 1.3684 MDMin: 150 12:25:41 -2361.709749 14.7661 MDMin: 151 12:25:42 -2359.977760 2.0697 MDMin: 152 12:25:43 -2360.464675 1.9589 MDMin: 153 12:25:43 -2361.415659 1.6235 MDMin: 154 12:25:44 -2361.719248 1.7024 MDMin: 155 12:25:45 -2361.719245 17.0084 MDMin: 156 12:25:45 -2360.540991 1.4722 MDMin: 157 12:25:46 -2360.833979 1.2345 MDMin: 158 12:25:47 -2361.367291 0.9988 MDMin: 159 12:25:47 -2361.720894 12.6111 MDMin: 160 12:25:48 -2360.702582 3.8120 MDMin: 161 12:25:49 -2360.984729 1.7303 MDMin: 162 12:25:50 -2361.427224 1.5581 MDMin: 163 12:25:51 -2361.723372 14.7137 MDMin: 164 12:25:52 -2360.720206 1.4862 MDMin: 165 12:25:53 -2360.949661 1.4202 MDMin: 166 12:25:53 -2361.411827 12.6095 MDMin: 167 12:25:54 -2360.797101 2.1080 MDMin: 168 12:25:55 -2361.146318 1.8047 MDMin: 169 12:25:56 -2361.664724 11.0242 MDMin: 170 12:25:57 -2361.052421 1.6986 MDMin: 171 12:25:57 -2361.291312 1.6285 MDMin: 172 12:25:58 -2361.723523 2.1223 MDMin: 173 12:25:59 -2361.723545 1.7353 MDMin: 174 12:25:59 -2361.723556 1.1720 MDMin: 175 12:26:00 -2361.665153 7.6280 MDMin: 176 12:26:01 -2361.325631 6.3868 MDMin: 177 12:26:01 -2361.609798 1.7276 MDMin: 178 12:26:02 -2361.698335 1.7698 MDMin: 179 12:26:03 -2361.673825 19.2588 MDMin: 180 12:26:03 -2360.726708 1.8756 MDMin: 181 12:26:04 -2360.949568 2.2515 MDMin: 182 12:26:05 -2361.252617 5.5050 MDMin: 183 12:26:06 -2361.180229 1.6483 MDMin: 184 12:26:06 -2361.269263 1.6397 MDMin: 185 12:26:07 -2361.434851 4.1773 MDMin: 186 12:26:08 -2361.513597 1.5065 MDMin: 187 12:26:08 -2361.535346 1.0873 MDMin: 188 12:26:09 -2361.595866 7.1799 MDMin: 189 12:26:09 -2361.539643 3.5779 MDMin: 190 12:26:10 -2361.641524 2.4350 MDMin: 191 12:26:10 -2361.592764 17.9656 MDMin: 192 12:26:11 -2360.715181 4.9734 MDMin: 193 12:26:11 -2360.745212 1.2888 MDMin: 194 12:26:12 -2361.004249 0.9979 MDMin: 195 12:26:12 -2361.365912 18.6965 MDMin: 196 12:26:13 -2360.041341 2.1538 MDMin: 197 12:26:13 -2360.453416 1.6131 MDMin: 198 12:26:14 -2361.183327 3.3764 MDMin: 199 12:26:15 -2361.459851 2.0815 MDMin: 200 12:26:15 -2361.547375 1.4165 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2361.724281 Iterations: 17 Function evaluations: 34 Formation Energy: 3.002354539962198 Migration Energy: 1.203364311171299 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:26:25 -4619.904932 6.2784 MDMin: 1 12:26:26 -4620.145267 1.1483 MDMin: 2 12:26:27 -4620.470259 9.0304 MDMin: 3 12:26:28 -4620.134140 2.3565 MDMin: 4 12:26:28 -4620.712492 1.6802 MDMin: 5 12:26:29 -4620.896114 1.1052 MDMin: 6 12:26:30 -4621.001391 4.1670 MDMin: 7 12:26:30 -4621.028231 1.1646 MDMin: 8 12:26:31 -4621.048310 0.7713 MDMin: 9 12:26:31 -4621.071809 0.6520 MDMin: 10 12:26:32 -4621.065451 9.2326 MDMin: 11 12:26:33 -4619.752397 3.8098 MDMin: 12 12:26:33 -4620.457836 1.9247 MDMin: 13 12:26:34 -4621.094989 1.1214 MDMin: 14 12:26:35 -4620.976253 4.9485 MDMin: 15 12:26:35 -4620.667126 1.8622 MDMin: 16 12:26:36 -4620.976623 1.7343 MDMin: 17 12:26:37 -4621.110230 0.6346 MDMin: 18 12:26:38 -4621.140663 0.5189 MDMin: 19 12:26:38 -4621.147381 13.6296 MDMin: 20 12:26:39 -4620.021737 5.5946 MDMin: 21 12:26:40 -4619.306467 4.0879 MDMin: 22 12:26:41 -4620.064964 1.2563 MDMin: 23 12:26:41 -4620.310761 0.7444 MDMin: 24 12:26:42 -4621.030099 40.2997 MDMin: 25 12:26:44 -4613.614935 6.9979 MDMin: 26 12:26:45 -4616.653176 6.4535 MDMin: 27 12:26:46 -4619.708241 2.8432 MDMin: 28 12:26:47 -4620.364433 1.3149 MDMin: 29 12:26:47 -4620.426820 0.6199 MDMin: 30 12:26:48 -4621.135925 17.8180 MDMin: 31 12:26:50 -4617.064120 2.8856 MDMin: 32 12:26:50 -4618.267963 2.3502 MDMin: 33 12:26:51 -4619.965059 1.6026 MDMin: 34 12:26:52 -4620.890946 4.0682 MDMin: 35 12:26:52 -4620.037819 19.9492 MDMin: 36 12:26:53 -4617.662578 10.8353 MDMin: 37 12:26:54 -4618.518312 2.7931 MDMin: 38 12:26:54 -4619.841739 6.8754 MDMin: 39 12:26:55 -4619.203902 3.3604 MDMin: 40 12:26:56 -4620.030241 1.8238 MDMin: 41 12:26:57 -4620.734601 5.3664 MDMin: 42 12:26:57 -4619.655627 18.1327 MDMin: 43 12:26:58 -4618.557483 7.4954 MDMin: 44 12:26:59 -4619.127979 1.9115 MDMin: 45 12:27:00 -4619.607590 1.4724 MDMin: 46 12:27:00 -4620.286182 1.6118 MDMin: 47 12:27:01 -4620.559077 1.4715 MDMin: 48 12:27:01 -4620.612698 0.7964 MDMin: 49 12:27:02 -4620.760635 0.9395 MDMin: 50 12:27:02 -4620.821252 0.5576 MDMin: 51 12:27:03 -4620.872406 15.2935 MDMin: 52 12:27:03 -4615.337465 3.4357 MDMin: 53 12:27:04 -4616.727586 2.2787 MDMin: 54 12:27:04 -4618.791807 1.3645 MDMin: 55 12:27:05 -4619.882657 2.2934 MDMin: 56 12:27:06 -4620.170478 0.6086 MDMin: 57 12:27:06 -4620.258491 6.8249 MDMin: 58 12:27:06 -4620.356179 2.1392 MDMin: 59 12:27:07 -4620.424439 0.9486 MDMin: 60 12:27:07 -4620.565226 6.0403 MDMin: 61 12:27:08 -4620.323618 2.3820 MDMin: 62 12:27:09 -4620.682746 0.9554 MDMin: 63 12:27:09 -4620.748905 0.5882 MDMin: 64 12:27:10 -4620.792976 0.5043 MDMin: 65 12:27:11 -4620.834022 0.3324 MDMin: 66 12:27:12 -4620.870290 0.3997 MDMin: 67 12:27:12 -4620.898532 6.2306 MDMin: 68 12:27:13 -4620.642646 1.8938 MDMin: 69 12:27:14 -4620.954264 1.7341 MDMin: 70 12:27:14 -4620.983735 0.8576 MDMin: 71 12:27:15 -4621.003556 1.2971 MDMin: 72 12:27:15 -4621.019347 3.6210 MDMin: 73 12:27:16 -4620.890146 1.4498 MDMin: 74 12:27:17 -4621.036783 0.8674 MDMin: 75 12:27:17 -4621.094664 0.9756 MDMin: 76 12:27:18 -4621.111038 0.9659 MDMin: 77 12:27:19 -4621.116268 4.9422 MDMin: 78 12:27:19 -4621.119968 0.9663 MDMin: 79 12:27:20 -4621.121994 0.8160 MDMin: 80 12:27:20 -4621.128034 0.7790 MDMin: 81 12:27:21 -4621.135407 4.7025 MDMin: 82 12:27:21 -4621.137954 1.2491 MDMin: 83 12:27:22 -4621.139343 1.0765 MDMin: 84 12:27:22 -4621.143656 0.7003 MDMin: 85 12:27:22 -4621.144870 0.2306 MDMin: 86 12:27:23 -4621.148888 0.3539 MDMin: 87 12:27:23 -4621.152386 7.0890 MDMin: 88 12:27:24 -4620.560767 1.6832 MDMin: 89 12:27:24 -4620.858440 1.3574 MDMin: 90 12:27:25 -4621.157711 0.8749 MDMin: 91 12:27:26 -4621.160745 7.7682 MDMin: 92 12:27:26 -4620.353731 1.9578 MDMin: 93 12:27:27 -4620.732881 1.9091 MDMin: 94 12:27:27 -4621.150604 1.8234 MDMin: 95 12:27:27 -4621.103487 0.9257 MDMin: 96 12:27:28 -4621.166056 1.4775 MDMin: 97 12:27:29 -4621.165985 1.0697 MDMin: 98 12:27:29 -4621.165954 0.7194 MDMin: 99 12:27:30 -4621.165848 9.1933 MDMin: 100 12:27:30 -4620.436649 3.8749 MDMin: 101 12:27:31 -4620.722511 1.5891 MDMin: 102 12:27:31 -4621.046885 3.8566 MDMin: 103 12:27:32 -4620.816694 6.1559 MDMin: 104 12:27:32 -4621.084436 1.6616 MDMin: 105 12:27:33 -4621.140406 0.8434 MDMin: 106 12:27:33 -4621.165384 1.0462 MDMin: 107 12:27:34 -4621.165246 0.4559 MDMin: 108 12:27:34 -4621.104010 6.1329 MDMin: 109 12:27:35 -4621.048613 1.5521 MDMin: 110 12:27:35 -4621.165757 1.4451 MDMin: 111 12:27:36 -4621.069893 5.5786 MDMin: 112 12:27:36 -4621.167675 12.7726 MDMin: 113 12:27:37 -4620.409056 1.4807 MDMin: 114 12:27:37 -4620.609879 1.4513 MDMin: 115 12:27:38 -4621.076119 3.5932 MDMin: 116 12:27:38 -4620.815326 8.9413 MDMin: 117 12:27:39 -4620.242359 7.7613 MDMin: 118 12:27:39 -4620.711708 1.5856 MDMin: 119 12:27:40 -4621.025543 1.0631 MDMin: 120 12:27:41 -4621.167497 7.4299 MDMin: 121 12:27:41 -4620.911842 2.4394 MDMin: 122 12:27:41 -4620.923983 1.1829 MDMin: 123 12:27:42 -4621.131053 0.7177 MDMin: 124 12:27:42 -4621.167523 6.7374 MDMin: 125 12:27:43 -4620.719685 1.7824 MDMin: 126 12:27:44 -4620.943729 5.3599 MDMin: 127 12:27:44 -4620.659379 2.7771 MDMin: 128 12:27:45 -4621.009008 1.4995 MDMin: 129 12:27:45 -4621.086905 0.8716 MDMin: 130 12:27:46 -4621.122147 0.4974 MDMin: 131 12:27:46 -4621.167547 7.2070 MDMin: 132 12:27:47 -4621.105416 3.1776 MDMin: 133 12:27:48 -4621.036980 1.5086 MDMin: 134 12:27:48 -4621.167551 4.7638 MDMin: 135 12:27:49 -4620.769102 2.3480 MDMin: 136 12:27:50 -4621.029094 1.3117 MDMin: 137 12:27:50 -4621.074214 9.3525 MDMin: 138 12:27:51 -4620.088529 1.7936 MDMin: 139 12:27:51 -4620.529264 11.2259 MDMin: 140 12:27:52 -4620.180940 1.9380 MDMin: 141 12:27:52 -4620.561354 1.6746 MDMin: 142 12:27:53 -4621.067968 2.2840 MDMin: 143 12:27:53 -4621.167469 1.1770 MDMin: 144 12:27:54 -4621.167402 6.3488 MDMin: 145 12:27:54 -4621.024643 1.4140 MDMin: 146 12:27:54 -4621.167362 1.6689 MDMin: 147 12:27:55 -4621.056902 0.8862 MDMin: 148 12:27:55 -4621.123066 0.8333 MDMin: 149 12:27:56 -4621.152330 3.6338 MDMin: 150 12:27:56 -4620.886326 1.2960 MDMin: 151 12:27:57 -4621.034091 0.7879 MDMin: 152 12:27:57 -4621.147251 0.4956 MDMin: 153 12:27:58 -4621.167090 3.0392 MDMin: 154 12:27:58 -4621.167059 6.3059 MDMin: 155 12:27:59 -4621.001091 1.7909 MDMin: 156 12:27:59 -4621.167048 3.2857 MDMin: 157 12:27:59 -4620.915975 5.3757 MDMin: 158 12:28:00 -4620.680193 24.3145 MDMin: 159 12:28:00 -4619.321117 5.4898 MDMin: 160 12:28:01 -4620.128287 3.2402 MDMin: 161 12:28:01 -4620.846357 1.3414 MDMin: 162 12:28:01 -4621.045573 1.5053 MDMin: 163 12:28:02 -4621.079312 2.2733 MDMin: 164 12:28:02 -4621.167166 0.3926 MDMin: 165 12:28:02 -4621.167133 0.3506 MDMin: 166 12:28:03 -4621.167082 0.2644 MDMin: 167 12:28:03 -4621.167026 0.2967 MDMin: 168 12:28:03 -4621.166996 0.2109 MDMin: 169 12:28:03 -4621.162248 2.3012 MDMin: 170 12:28:03 -4621.166988 0.4858 MDMin: 171 12:28:03 -4621.166976 0.2005 MDMin: 172 12:28:04 -4621.166937 0.2947 MDMin: 173 12:28:04 -4621.166902 6.6860 MDMin: 174 12:28:04 -4620.670317 16.7066 MDMin: 175 12:28:04 -4620.086070 2.1392 MDMin: 176 12:28:05 -4620.350741 1.4514 MDMin: 177 12:28:05 -4620.738031 6.5891 MDMin: 178 12:28:05 -4620.918136 1.5304 MDMin: 179 12:28:06 -4620.982184 1.5347 MDMin: 180 12:28:06 -4621.118795 1.2990 MDMin: 181 12:28:06 -4621.070069 3.7423 MDMin: 182 12:28:07 -4621.167156 1.1441 MDMin: 183 12:28:07 -4621.167147 3.0955 MDMin: 184 12:28:07 -4621.167123 16.3835 MDMin: 185 12:28:08 -4620.188242 6.3068 MDMin: 186 12:28:08 -4620.551620 4.1648 MDMin: 187 12:28:09 -4620.414913 21.2687 MDMin: 188 12:28:09 -4618.485690 2.4127 MDMin: 189 12:28:09 -4619.088091 2.2752 MDMin: 190 12:28:09 -4620.318127 3.4049 MDMin: 191 12:28:09 -4620.883835 2.3447 MDMin: 192 12:28:09 -4621.072286 1.2789 MDMin: 193 12:28:10 -4621.152125 4.8797 MDMin: 194 12:28:10 -4621.084931 4.2003 MDMin: 195 12:28:11 -4621.166771 2.4259 MDMin: 196 12:28:11 -4621.143102 0.9436 MDMin: 197 12:28:12 -4621.166628 5.5074 MDMin: 198 12:28:12 -4621.051581 1.6972 MDMin: 199 12:28:13 -4621.166494 4.6099 MDMin: 200 12:28:13 -4620.874852 11.5030 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4621.175055 Iterations: 18 Function evaluations: 36 Formation Energy: 3.0023438072867066 Migration Energy: 1.1926016602355958 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 1.2462807630856787, 3.002468775560601] [4, 1.203364311171299, 3.002354539962198] [5, 1.1926016602355958, 3.0023438072867066] [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: [1.2462807630856787, 1.203364311171299] Fitting Results: (array([1.1720469 , 2.00431429]), 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: [1.203364311171299, 1.1926016602355958] Fitting Results: (array([1.1813097, 1.4114952]), 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: [1.2462807630856787, 1.203364311171299, 1.1926016602355958] Fitting Results: (array([1.17601804, 1.8824393 ]), array([6.88931462e-06]), 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: [3.002468775560601, 3.002354539962198] Fitting Results: (array([3.00227118, 0.00533511]), 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: [3.002354539962198, 3.0023438072867066] Fitting Results: (array([3.00233255e+00, 1.40756400e-03]), 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: [3.002468775560601, 3.002354539962198, 3.0023438072867066] Fitting Results: (array([3.00229749, 0.00452766]), array([3.02394914e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [1.181309698598136, 0.005291654612621155] Vacancy Formation Energy: [3.0023325467747135, 3.505828937688804e-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" 1.181309698598136 "source-unit" "eV" "source-std-uncert-value" 0.005291654612621155 } "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" 5.427092581987381 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092581987381 "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" 3.0023325467747135 "source-unit" "eV" "source-std-uncert-value" 3.505828937688804e-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" [ "diamond" ] } "host-a" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "host-c" { "source-value" 5.427092581987381 "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" -37.04000000036062 "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" 5.427092581987381 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.427092581987381 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.427092581987381 "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" ] } } ]