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 Tersoff_LAMMPS_Erhart_Albe_CSi__MO_903987585848_002 diamond [5.42887747288] 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 20:21:14 -986.378087 7.7437 MDMin: 1 20:21:14 -988.505995 7.8297 MDMin: 2 20:21:14 -989.957429 3.7997 MDMin: 3 20:21:15 -990.144653 3.2309 MDMin: 4 20:21:15 -990.247625 2.4612 MDMin: 5 20:21:15 -990.314042 1.5350 MDMin: 6 20:21:15 -990.432190 1.1071 MDMin: 7 20:21:15 -990.605485 1.4290 MDMin: 8 20:21:15 -990.942488 1.1096 MDMin: 9 20:21:15 -991.038431 0.6814 MDMin: 10 20:21:15 -991.058325 0.9632 MDMin: 11 20:21:15 -991.062346 1.5747 MDMin: 12 20:21:15 -991.062056 1.0873 MDMin: 13 20:21:15 -991.062364 0.7173 MDMin: 14 20:21:15 -991.004319 1.2890 MDMin: 15 20:21:15 -991.059354 1.7048 MDMin: 16 20:21:15 -990.905171 1.8181 MDMin: 17 20:21:15 -991.055561 1.1836 MDMin: 18 20:21:15 -991.052766 2.1746 MDMin: 19 20:21:15 -991.052229 0.7648 MDMin: 20 20:21:15 -991.050878 0.1692 MDMin: 21 20:21:15 -991.047325 0.5554 MDMin: 22 20:21:16 -991.043548 1.5654 MDMin: 23 20:21:16 -991.041326 0.8701 MDMin: 24 20:21:16 -991.039761 0.5071 MDMin: 25 20:21:16 -991.033175 2.2132 MDMin: 26 20:21:16 -991.030911 0.8893 MDMin: 27 20:21:16 -991.029236 0.6720 MDMin: 28 20:21:16 -991.022614 2.5458 MDMin: 29 20:21:16 -991.020490 0.8399 MDMin: 30 20:21:16 -991.018619 0.3602 MDMin: 31 20:21:16 -991.010053 1.8268 MDMin: 32 20:21:16 -991.007322 0.8755 MDMin: 33 20:21:16 -991.005356 0.6684 MDMin: 34 20:21:16 -990.998092 2.5283 MDMin: 35 20:21:16 -990.995789 0.8334 MDMin: 36 20:21:16 -990.993757 0.3604 MDMin: 37 20:21:16 -990.984609 1.8372 MDMin: 38 20:21:16 -990.981795 0.8669 MDMin: 39 20:21:16 -990.979720 0.6303 MDMin: 40 20:21:17 -990.972021 2.4626 MDMin: 41 20:21:17 -990.969632 0.8346 MDMin: 42 20:21:17 -990.967542 0.3806 MDMin: 43 20:21:17 -990.958175 1.9319 MDMin: 44 20:21:17 -990.955432 0.8603 MDMin: 45 20:21:17 -990.953331 0.5786 MDMin: 46 20:21:17 -990.945300 2.3733 MDMin: 47 20:21:17 -990.942871 0.8390 MDMin: 48 20:21:17 -990.940781 0.4073 MDMin: 49 20:21:17 -990.931529 2.0240 MDMin: 50 20:21:17 -990.928894 0.8553 MDMin: 51 20:21:17 -990.926812 0.5289 MDMin: 52 20:21:17 -990.918529 2.2845 MDMin: 53 20:21:17 -990.916097 0.8427 MDMin: 54 20:21:17 -990.914038 0.4238 MDMin: 55 20:21:17 -990.904982 2.0742 MDMin: 56 20:21:17 -990.902450 0.8512 MDMin: 57 20:21:17 -990.900410 0.4850 MDMin: 58 20:21:17 -990.891945 2.2025 MDMin: 59 20:21:18 -990.889533 0.8451 MDMin: 60 20:21:18 -990.887522 0.4310 MDMin: 61 20:21:18 -990.878678 2.0946 MDMin: 62 20:21:18 -990.876239 0.8483 MDMin: 63 20:21:18 -990.874252 0.4520 MDMin: 64 20:21:18 -990.865689 2.1385 MDMin: 65 20:21:18 -990.863316 0.8457 MDMin: 66 20:21:18 -990.861359 0.4270 MDMin: 67 20:21:18 -990.852660 2.0887 MDMin: 68 20:21:18 -990.850297 0.8463 MDMin: 69 20:21:18 -990.848365 0.4284 MDMin: 70 20:21:18 -990.839776 2.0921 MDMin: 71 20:21:18 -990.837452 0.8451 MDMin: 72 20:21:18 -990.835547 0.4161 MDMin: 73 20:21:18 -990.826931 2.0676 MDMin: 74 20:21:18 -990.824630 0.8447 MDMin: 75 20:21:18 -990.822749 0.4107 MDMin: 76 20:21:18 -990.814172 2.0570 MDMin: 77 20:21:18 -990.811899 0.8438 MDMin: 78 20:21:19 -990.810043 0.4025 MDMin: 79 20:21:19 -990.801471 2.0404 MDMin: 80 20:21:19 -990.799223 0.8431 MDMin: 81 20:21:19 -990.797389 0.3956 MDMin: 82 20:21:19 -990.788836 2.0263 MDMin: 83 20:21:19 -990.786613 0.8423 MDMin: 84 20:21:19 -990.784803 0.3885 MDMin: 85 20:21:19 -990.776264 2.0114 MDMin: 86 20:21:19 -990.774065 0.8415 MDMin: 87 20:21:19 -990.772278 0.3816 MDMin: 88 20:21:19 -990.763758 1.9967 MDMin: 89 20:21:19 -990.761584 0.8407 MDMin: 90 20:21:19 -990.759822 0.3747 MDMin: 91 20:21:19 -990.751323 1.9818 MDMin: 92 20:21:19 -990.749176 0.8398 MDMin: 93 20:21:19 -990.747439 0.3679 MDMin: 94 20:21:19 -990.738966 1.9667 MDMin: 95 20:21:19 -990.736846 0.8389 MDMin: 96 20:21:19 -990.735135 0.3611 MDMin: 97 20:21:20 -990.726690 1.9513 MDMin: 98 20:21:20 -990.724599 0.8380 MDMin: 99 20:21:20 -990.722915 0.3542 MDMin: 100 20:21:20 -990.714501 1.9355 MDMin: 101 20:21:20 -990.712438 0.8370 MDMin: 102 20:21:20 -990.710782 0.3473 MDMin: 103 20:21:20 -990.702397 1.9194 MDMin: 104 20:21:20 -990.700363 0.8360 MDMin: 105 20:21:20 -990.698733 0.3403 MDMin: 106 20:21:20 -990.690375 1.9028 MDMin: 107 20:21:20 -990.688370 0.8349 MDMin: 108 20:21:20 -990.686767 0.3332 MDMin: 109 20:21:20 -990.678431 1.8858 MDMin: 110 20:21:20 -990.676453 0.8337 MDMin: 111 20:21:20 -990.674875 0.3260 MDMin: 112 20:21:21 -990.666557 1.8682 MDMin: 113 20:21:21 -990.664605 0.8325 MDMin: 114 20:21:21 -990.663052 0.3188 MDMin: 115 20:21:21 -990.654746 1.8501 MDMin: 116 20:21:21 -990.652820 0.8312 MDMin: 117 20:21:21 -990.651292 0.3114 MDMin: 118 20:21:21 -990.642994 1.8314 MDMin: 119 20:21:21 -990.641094 0.8298 MDMin: 120 20:21:21 -990.639591 0.3039 MDMin: 121 20:21:21 -990.631300 1.8120 MDMin: 122 20:21:21 -990.629426 0.8284 MDMin: 123 20:21:21 -990.627948 0.2962 MDMin: 124 20:21:21 -990.619663 1.7920 MDMin: 125 20:21:21 -990.617816 0.8267 MDMin: 126 20:21:21 -990.616364 0.2883 MDMin: 127 20:21:21 -990.608086 1.7710 MDMin: 128 20:21:21 -990.606266 0.8249 MDMin: 129 20:21:22 -990.604842 0.2801 MDMin: 130 20:21:22 -990.596567 1.7489 MDMin: 131 20:21:22 -990.594776 0.8229 MDMin: 132 20:21:22 -990.593379 0.2714 MDMin: 133 20:21:22 -990.585102 1.7253 MDMin: 134 20:21:22 -990.583339 0.8207 MDMin: 135 20:21:22 -990.581970 0.2621 MDMin: 136 20:21:22 -990.573679 1.7000 MDMin: 137 20:21:22 -990.571945 0.8182 MDMin: 138 20:21:22 -990.570604 0.2520 MDMin: 139 20:21:22 -990.562281 1.6721 MDMin: 140 20:21:22 -990.560574 0.8154 MDMin: 141 20:21:22 -990.559260 0.2408 MDMin: 142 20:21:22 -990.550878 1.6407 MDMin: 143 20:21:22 -990.549198 0.8121 MDMin: 144 20:21:23 -990.547911 0.2281 MDMin: 145 20:21:23 -990.539431 1.6040 MDMin: 146 20:21:23 -990.537777 0.8082 MDMin: 147 20:21:23 -990.536516 0.2132 MDMin: 148 20:21:23 -990.527876 1.5587 MDMin: 149 20:21:23 -990.526248 0.8034 MDMin: 150 20:21:23 -990.525015 0.1943 MDMin: 151 20:21:23 -990.516096 1.4975 MDMin: 152 20:21:23 -990.514493 0.7969 MDMin: 153 20:21:23 -990.513288 0.1676 MDMin: 154 20:21:23 -990.503800 1.4004 MDMin: 155 20:21:23 -990.502221 0.7865 MDMin: 156 20:21:23 -990.501043 0.1203 MDMin: 157 20:21:23 -990.489906 1.1735 MDMin: 158 20:21:23 -990.488355 0.7602 MDMin: 159 20:21:23 -990.487190 0.0659 MDMin: 160 20:21:24 -990.485861 0.0594 MDMin: 161 20:21:24 -990.483010 0.1117 MDMin: 162 20:21:24 -990.481004 0.2064 MDMin: 163 20:21:24 -990.479167 0.2614 MDMin: 164 20:21:24 -990.477822 0.2783 MDMin: 165 20:21:24 -990.476548 0.1924 MDMin: 166 20:21:24 -990.475280 0.1925 MDMin: 167 20:21:24 -990.473971 0.1467 MDMin: 168 20:21:24 -990.472716 0.1443 MDMin: 169 20:21:24 -990.471224 0.1392 MDMin: 170 20:21:24 -990.469918 0.1502 MDMin: 171 20:21:24 -990.468387 0.1515 MDMin: 172 20:21:24 -990.467102 0.1643 MDMin: 173 20:21:24 -990.465662 0.1534 MDMin: 174 20:21:24 -990.464446 0.1541 MDMin: 175 20:21:24 -990.463052 0.1401 MDMin: 176 20:21:24 -990.461829 0.1445 MDMin: 177 20:21:24 -990.460374 0.1420 MDMin: 178 20:21:24 -990.459118 0.1579 MDMin: 179 20:21:25 -990.457687 0.1525 MDMin: 180 20:21:25 -990.456485 0.1616 MDMin: 181 20:21:25 -990.455140 0.1450 MDMin: 182 20:21:25 -990.453980 0.1463 MDMin: 183 20:21:25 -990.452624 0.1359 MDMin: 184 20:21:25 -990.451425 0.1484 MDMin: 185 20:21:25 -990.450027 0.1453 MDMin: 186 20:21:25 -990.448840 0.1611 MDMin: 187 20:21:25 -990.447513 0.1476 MDMin: 188 20:21:25 -990.446387 0.1524 MDMin: 189 20:21:25 -990.445106 0.1355 MDMin: 190 20:21:25 -990.443976 0.1426 MDMin: 191 20:21:25 -990.442645 0.1364 MDMin: 192 20:21:25 -990.441488 0.1540 MDMin: 193 20:21:25 -990.440175 0.1453 MDMin: 194 20:21:25 -990.439066 0.1568 MDMin: 195 20:21:25 -990.437828 0.1380 MDMin: 196 20:21:25 -990.436754 0.1427 MDMin: 197 20:21:26 -990.435504 0.1302 MDMin: 198 20:21:26 -990.434396 0.1453 MDMin: 199 20:21:26 -990.433114 0.1387 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 991.287753 Iterations: 18 Function evaluations: 36 Formation Energy: 3.13635972148 Migration Energy: 0.685039477029 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 20:21:27 -2356.405911 7.7524 MDMin: 1 20:21:27 -2358.556558 7.6485 MDMin: 2 20:21:27 -2359.997356 3.8077 MDMin: 3 20:21:27 -2360.178890 3.2046 MDMin: 4 20:21:28 -2360.299325 2.4186 MDMin: 5 20:21:28 -2360.436711 1.5403 MDMin: 6 20:21:28 -2360.743926 1.3599 MDMin: 7 20:21:28 -2361.006812 2.1697 MDMin: 8 20:21:28 -2360.963947 1.7971 MDMin: 9 20:21:28 -2361.042201 1.1607 MDMin: 10 20:21:28 -2361.049834 2.5134 MDMin: 11 20:21:28 -2361.052435 0.7916 MDMin: 12 20:21:29 -2361.053753 0.4641 MDMin: 13 20:21:29 -2361.055116 0.8071 MDMin: 14 20:21:29 -2361.055926 1.9544 MDMin: 15 20:21:29 -2361.056071 0.9059 MDMin: 16 20:21:29 -2361.056220 0.6891 MDMin: 17 20:21:29 -2361.054897 2.4390 MDMin: 18 20:21:29 -2361.054241 0.8993 MDMin: 19 20:21:30 -2361.053926 0.6799 MDMin: 20 20:21:30 -2361.051060 2.4195 MDMin: 21 20:21:30 -2361.050031 0.8414 MDMin: 22 20:21:30 -2361.049206 0.6394 MDMin: 23 20:21:30 -2361.045224 2.4240 MDMin: 24 20:21:30 -2361.043796 0.8412 MDMin: 25 20:21:30 -2361.042711 0.6378 MDMin: 26 20:21:30 -2361.037903 2.4156 MDMin: 27 20:21:31 -2361.036283 0.8181 MDMin: 28 20:21:31 -2361.034944 0.6217 MDMin: 29 20:21:31 -2361.029505 2.4191 MDMin: 30 20:21:31 -2361.027674 0.8181 MDMin: 31 20:21:31 -2361.026182 0.6213 MDMin: 32 20:21:31 -2361.020251 2.4182 MDMin: 33 20:21:31 -2361.018306 0.8086 MDMin: 34 20:21:31 -2361.016674 0.6082 MDMin: 35 20:21:32 -2361.010342 2.4080 MDMin: 36 20:21:32 -2361.008276 0.8093 MDMin: 37 20:21:32 -2361.006553 0.6052 MDMin: 38 20:21:32 -2360.999917 2.4022 MDMin: 39 20:21:32 -2360.997787 0.8053 MDMin: 40 20:21:32 -2360.995987 0.5700 MDMin: 41 20:21:32 -2360.988992 2.3353 MDMin: 42 20:21:33 -2360.986774 0.8076 MDMin: 43 20:21:33 -2360.984923 0.5791 MDMin: 44 20:21:33 -2360.977813 2.3521 MDMin: 45 20:21:33 -2360.975586 0.8036 MDMin: 46 20:21:33 -2360.973699 0.5392 MDMin: 47 20:21:33 -2360.966294 2.2756 MDMin: 48 20:21:33 -2360.964007 0.8073 MDMin: 49 20:21:34 -2360.962101 0.5553 MDMin: 50 20:21:34 -2360.954717 2.3061 MDMin: 51 20:21:34 -2360.952455 0.8037 MDMin: 52 20:21:34 -2360.950540 0.5162 MDMin: 53 20:21:34 -2360.942916 2.2309 MDMin: 54 20:21:34 -2360.940616 0.8074 MDMin: 55 20:21:34 -2360.938701 0.5312 MDMin: 56 20:21:35 -2360.931163 2.2597 MDMin: 57 20:21:35 -2360.928901 0.8049 MDMin: 58 20:21:35 -2360.926993 0.4991 MDMin: 59 20:21:35 -2360.919280 2.1978 MDMin: 60 20:21:35 -2360.917001 0.8076 MDMin: 61 20:21:35 -2360.915104 0.5074 MDMin: 62 20:21:35 -2360.907478 2.2141 MDMin: 63 20:21:36 -2360.905235 0.8062 MDMin: 64 20:21:36 -2360.903352 0.4846 MDMin: 65 20:21:36 -2360.895619 2.1699 MDMin: 66 20:21:36 -2360.893375 0.8079 MDMin: 67 20:21:36 -2360.891506 0.4855 MDMin: 68 20:21:36 -2360.883828 2.1719 MDMin: 69 20:21:36 -2360.881612 0.8074 MDMin: 70 20:21:37 -2360.879759 0.4703 MDMin: 71 20:21:37 -2360.872024 2.1423 MDMin: 72 20:21:37 -2360.869816 0.8083 MDMin: 73 20:21:37 -2360.867979 0.4661 MDMin: 74 20:21:37 -2360.860264 2.1343 MDMin: 75 20:21:37 -2360.858077 0.8082 MDMin: 76 20:21:37 -2360.856256 0.4554 MDMin: 77 20:21:38 -2360.848512 2.1133 MDMin: 78 20:21:38 -2360.846337 0.8086 MDMin: 79 20:21:38 -2360.844531 0.4488 MDMin: 80 20:21:38 -2360.836788 2.1004 MDMin: 81 20:21:38 -2360.834629 0.8087 MDMin: 82 20:21:38 -2360.832839 0.4403 MDMin: 83 20:21:38 -2360.825080 2.0833 MDMin: 84 20:21:39 -2360.822936 0.8089 MDMin: 85 20:21:39 -2360.821162 0.4329 MDMin: 86 20:21:39 -2360.813398 2.0686 MDMin: 87 20:21:39 -2360.811271 0.8090 MDMin: 88 20:21:39 -2360.809514 0.4252 MDMin: 89 20:21:39 -2360.801743 2.0528 MDMin: 90 20:21:40 -2360.799633 0.8091 MDMin: 91 20:21:40 -2360.797894 0.4178 MDMin: 92 20:21:40 -2360.790123 2.0375 MDMin: 93 20:21:40 -2360.788031 0.8091 MDMin: 94 20:21:40 -2360.786310 0.4104 MDMin: 95 20:21:40 -2360.778542 2.0219 MDMin: 96 20:21:41 -2360.776469 0.8090 MDMin: 97 20:21:41 -2360.774768 0.4031 MDMin: 98 20:21:41 -2360.767006 2.0064 MDMin: 99 20:21:41 -2360.764954 0.8089 MDMin: 100 20:21:41 -2360.763274 0.3958 MDMin: 101 20:21:41 -2360.755520 1.9907 MDMin: 102 20:21:41 -2360.753490 0.8087 MDMin: 103 20:21:42 -2360.751830 0.3886 MDMin: 104 20:21:42 -2360.744087 1.9748 MDMin: 105 20:21:42 -2360.742078 0.8085 MDMin: 106 20:21:42 -2360.740439 0.3814 MDMin: 107 20:21:42 -2360.732706 1.9588 MDMin: 108 20:21:42 -2360.730718 0.8082 MDMin: 109 20:21:43 -2360.729100 0.3743 MDMin: 110 20:21:43 -2360.721375 1.9425 MDMin: 111 20:21:43 -2360.719408 0.8079 MDMin: 112 20:21:43 -2360.717810 0.3671 MDMin: 113 20:21:43 -2360.710091 1.9260 MDMin: 114 20:21:44 -2360.708145 0.8075 MDMin: 115 20:21:44 -2360.706567 0.3598 MDMin: 116 20:21:44 -2360.698852 1.9093 MDMin: 117 20:21:44 -2360.696926 0.8070 MDMin: 118 20:21:44 -2360.695368 0.3526 MDMin: 119 20:21:44 -2360.687655 1.8923 MDMin: 120 20:21:44 -2360.685749 0.8064 MDMin: 121 20:21:45 -2360.684211 0.3453 MDMin: 122 20:21:45 -2360.676499 1.8750 MDMin: 123 20:21:45 -2360.674613 0.8057 MDMin: 124 20:21:45 -2360.673096 0.3379 MDMin: 125 20:21:45 -2360.665385 1.8574 MDMin: 126 20:21:45 -2360.663520 0.8050 MDMin: 127 20:21:46 -2360.662025 0.3304 MDMin: 128 20:21:46 -2360.654315 1.8393 MDMin: 129 20:21:46 -2360.652472 0.8041 MDMin: 130 20:21:46 -2360.650998 0.3228 MDMin: 131 20:21:46 -2360.643290 1.8209 MDMin: 132 20:21:46 -2360.641470 0.8031 MDMin: 133 20:21:46 -2360.640019 0.3150 MDMin: 134 20:21:47 -2360.632313 1.8018 MDMin: 135 20:21:47 -2360.630516 0.8019 MDMin: 136 20:21:47 -2360.629088 0.3071 MDMin: 137 20:21:47 -2360.621384 1.7822 MDMin: 138 20:21:47 -2360.619610 0.8007 MDMin: 139 20:21:47 -2360.618205 0.2989 MDMin: 140 20:21:48 -2360.610498 1.7618 MDMin: 141 20:21:48 -2360.608747 0.7992 MDMin: 142 20:21:48 -2360.607365 0.2904 MDMin: 143 20:21:48 -2360.599650 1.7404 MDMin: 144 20:21:48 -2360.597923 0.7976 MDMin: 145 20:21:48 -2360.596564 0.2816 MDMin: 146 20:21:49 -2360.588834 1.7178 MDMin: 147 20:21:49 -2360.587129 0.7958 MDMin: 148 20:21:49 -2360.585793 0.2724 MDMin: 149 20:21:49 -2360.578038 1.6937 MDMin: 150 20:21:49 -2360.576356 0.7937 MDMin: 151 20:21:49 -2360.575042 0.2626 MDMin: 152 20:21:49 -2360.567252 1.6677 MDMin: 153 20:21:50 -2360.565593 0.7914 MDMin: 154 20:21:50 -2360.564302 0.2521 MDMin: 155 20:21:50 -2360.556463 1.6390 MDMin: 156 20:21:50 -2360.554827 0.7888 MDMin: 157 20:21:50 -2360.553560 0.2405 MDMin: 158 20:21:50 -2360.545652 1.6066 MDMin: 159 20:21:50 -2360.544039 0.7857 MDMin: 160 20:21:51 -2360.542798 0.2276 MDMin: 161 20:21:51 -2360.534789 1.5687 MDMin: 162 20:21:51 -2360.533200 0.7820 MDMin: 163 20:21:51 -2360.531984 0.2122 MDMin: 164 20:21:51 -2360.523817 1.5219 MDMin: 165 20:21:51 -2360.522251 0.7774 MDMin: 166 20:21:51 -2360.521061 0.1929 MDMin: 167 20:21:52 -2360.512617 1.4589 MDMin: 168 20:21:52 -2360.511074 0.7710 MDMin: 169 20:21:52 -2360.509910 0.1652 MDMin: 170 20:21:52 -2360.500889 1.3589 MDMin: 171 20:21:52 -2360.499367 0.7604 MDMin: 172 20:21:52 -2360.498226 0.1162 MDMin: 173 20:21:52 -2360.487503 1.1233 MDMin: 174 20:21:52 -2360.486006 0.7328 MDMin: 175 20:21:53 -2360.484872 0.0728 MDMin: 176 20:21:53 -2360.483589 0.0668 MDMin: 177 20:21:53 -2360.481099 0.1141 MDMin: 178 20:21:53 -2360.479303 0.1921 MDMin: 179 20:21:53 -2360.477573 0.2257 MDMin: 180 20:21:53 -2360.476295 0.2338 MDMin: 181 20:21:53 -2360.475059 0.1604 MDMin: 182 20:21:54 -2360.473830 0.1590 MDMin: 183 20:21:54 -2360.472477 0.1334 MDMin: 184 20:21:54 -2360.471261 0.1306 MDMin: 185 20:21:54 -2360.469766 0.1301 MDMin: 186 20:21:54 -2360.468457 0.1484 MDMin: 187 20:21:54 -2360.466945 0.1504 MDMin: 188 20:21:54 -2360.465706 0.1625 MDMin: 189 20:21:54 -2360.464339 0.1440 MDMin: 190 20:21:55 -2360.463169 0.1425 MDMin: 191 20:21:55 -2360.461804 0.1296 MDMin: 192 20:21:55 -2360.460590 0.1391 MDMin: 193 20:21:55 -2360.459143 0.1390 MDMin: 194 20:21:55 -2360.457916 0.1574 MDMin: 195 20:21:55 -2360.456542 0.1468 MDMin: 196 20:21:55 -2360.455393 0.1521 MDMin: 197 20:21:56 -2360.454097 0.1330 MDMin: 198 20:21:56 -2360.452960 0.1369 MDMin: 199 20:21:56 -2360.451603 0.1307 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2361.328586 Iterations: 18 Function evaluations: 36 Formation Energy: 3.13538482071 Migration Energy: 0.655921565545 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 20:21:58 -4615.076563 7.7510 MDMin: 1 20:21:59 -4617.234839 7.6167 MDMin: 2 20:21:59 -4618.665612 3.8064 MDMin: 3 20:21:59 -4618.846841 3.2050 MDMin: 4 20:21:59 -4618.966678 2.4309 MDMin: 5 20:21:59 -4619.100832 1.5523 MDMin: 6 20:22:00 -4619.403570 1.3697 MDMin: 7 20:22:00 -4619.669831 2.2074 MDMin: 8 20:22:00 -4619.635905 1.7936 MDMin: 9 20:22:00 -4619.707406 1.1680 MDMin: 10 20:22:01 -4619.715215 2.4615 MDMin: 11 20:22:01 -4619.718095 0.7988 MDMin: 12 20:22:01 -4619.719553 0.4592 MDMin: 13 20:22:01 -4619.721198 0.7982 MDMin: 14 20:22:02 -4619.722310 2.0527 MDMin: 15 20:22:02 -4619.722649 0.9266 MDMin: 16 20:22:02 -4619.722989 0.7028 MDMin: 17 20:22:02 -4619.722131 2.4230 MDMin: 18 20:22:03 -4619.721710 0.8907 MDMin: 19 20:22:03 -4619.721525 0.6743 MDMin: 20 20:22:03 -4619.719179 2.4115 MDMin: 21 20:22:03 -4619.718319 0.8529 MDMin: 22 20:22:04 -4619.717686 0.6470 MDMin: 23 20:22:04 -4619.714246 2.4074 MDMin: 24 20:22:04 -4619.713029 0.8392 MDMin: 25 20:22:04 -4619.712100 0.6364 MDMin: 26 20:22:04 -4619.707826 2.4019 MDMin: 27 20:22:05 -4619.706371 0.8231 MDMin: 28 20:22:05 -4619.705198 0.6248 MDMin: 29 20:22:05 -4619.700264 2.4038 MDMin: 30 20:22:05 -4619.698612 0.8153 MDMin: 31 20:22:06 -4619.697261 0.6191 MDMin: 32 20:22:06 -4619.691807 2.4044 MDMin: 33 20:22:06 -4619.690006 0.8096 MDMin: 34 20:22:06 -4619.688513 0.6151 MDMin: 35 20:22:07 -4619.682646 2.4058 MDMin: 36 20:22:07 -4619.680728 0.8062 MDMin: 37 20:22:07 -4619.679124 0.6107 MDMin: 38 20:22:07 -4619.672922 2.4041 MDMin: 39 20:22:07 -4619.670913 0.8041 MDMin: 40 20:22:08 -4619.669224 0.5891 MDMin: 41 20:22:08 -4619.662684 2.3629 MDMin: 42 20:22:08 -4619.660589 0.8041 MDMin: 43 20:22:08 -4619.658833 0.5840 MDMin: 44 20:22:09 -4619.652075 2.3521 MDMin: 45 20:22:09 -4619.649933 0.8020 MDMin: 46 20:22:09 -4619.648127 0.5610 MDMin: 47 20:22:09 -4619.641124 2.3076 MDMin: 48 20:22:10 -4619.638928 0.8032 MDMin: 49 20:22:10 -4619.637089 0.5606 MDMin: 50 20:22:10 -4619.629982 2.3063 MDMin: 51 20:22:10 -4619.627775 0.8014 MDMin: 52 20:22:10 -4619.625914 0.5369 MDMin: 53 20:22:11 -4619.618626 2.2604 MDMin: 54 20:22:11 -4619.616388 0.8030 MDMin: 55 20:22:11 -4619.614517 0.5382 MDMin: 56 20:22:11 -4619.607200 2.2628 MDMin: 57 20:22:12 -4619.604973 0.8016 MDMin: 58 20:22:12 -4619.603098 0.5165 MDMin: 59 20:22:12 -4619.595652 2.2207 MDMin: 60 20:22:12 -4619.593411 0.8031 MDMin: 61 20:22:13 -4619.591539 0.5164 MDMin: 62 20:22:13 -4619.584101 2.2208 MDMin: 63 20:22:13 -4619.581879 0.8023 MDMin: 64 20:22:13 -4619.580015 0.4987 MDMin: 65 20:22:14 -4619.572492 2.1864 MDMin: 66 20:22:14 -4619.570270 0.8034 MDMin: 67 20:22:14 -4619.568417 0.4957 MDMin: 68 20:22:14 -4619.560906 2.1810 MDMin: 69 20:22:15 -4619.558705 0.8030 MDMin: 70 20:22:15 -4619.556863 0.4821 MDMin: 71 20:22:15 -4619.549303 2.1547 MDMin: 72 20:22:15 -4619.547109 0.8037 MDMin: 73 20:22:16 -4619.545281 0.4765 MDMin: 74 20:22:16 -4619.537725 2.1441 MDMin: 75 20:22:16 -4619.535549 0.8036 MDMin: 76 20:22:16 -4619.533735 0.4660 MDMin: 77 20:22:16 -4619.526150 2.1236 MDMin: 78 20:22:17 -4619.523986 0.8040 MDMin: 79 20:22:17 -4619.522187 0.4589 MDMin: 80 20:22:17 -4619.514598 2.1099 MDMin: 81 20:22:17 -4619.512450 0.8040 MDMin: 82 20:22:18 -4619.510666 0.4501 MDMin: 83 20:22:18 -4619.503060 2.0926 MDMin: 84 20:22:18 -4619.500926 0.8042 MDMin: 85 20:22:18 -4619.499157 0.4424 MDMin: 86 20:22:19 -4619.491543 2.0777 MDMin: 87 20:22:19 -4619.489426 0.8042 MDMin: 88 20:22:19 -4619.487674 0.4341 MDMin: 89 20:22:19 -4619.480048 2.0611 MDMin: 90 20:22:19 -4619.477948 0.8042 MDMin: 91 20:22:20 -4619.476212 0.4264 MDMin: 92 20:22:20 -4619.468583 2.0457 MDMin: 93 20:22:20 -4619.466500 0.8041 MDMin: 94 20:22:20 -4619.464783 0.4188 MDMin: 95 20:22:21 -4619.457154 2.0300 MDMin: 96 20:22:21 -4619.455090 0.8041 MDMin: 97 20:22:21 -4619.453391 0.4115 MDMin: 98 20:22:21 -4619.445766 2.0146 MDMin: 99 20:22:22 -4619.443722 0.8040 MDMin: 100 20:22:22 -4619.442043 0.4042 MDMin: 101 20:22:22 -4619.434425 1.9991 MDMin: 102 20:22:22 -4619.432401 0.8038 MDMin: 103 20:22:22 -4619.430742 0.3970 MDMin: 104 20:22:23 -4619.423134 1.9835 MDMin: 105 20:22:23 -4619.421131 0.8036 MDMin: 106 20:22:23 -4619.419491 0.3898 MDMin: 107 20:22:23 -4619.411893 1.9678 MDMin: 108 20:22:24 -4619.409911 0.8034 MDMin: 109 20:22:24 -4619.408292 0.3828 MDMin: 110 20:22:24 -4619.400703 1.9520 MDMin: 111 20:22:24 -4619.398741 0.8030 MDMin: 112 20:22:24 -4619.397143 0.3757 MDMin: 113 20:22:25 -4619.389563 1.9360 MDMin: 114 20:22:25 -4619.387621 0.8027 MDMin: 115 20:22:25 -4619.386043 0.3686 MDMin: 116 20:22:25 -4619.378470 1.9198 MDMin: 117 20:22:26 -4619.376549 0.8022 MDMin: 118 20:22:26 -4619.374990 0.3615 MDMin: 119 20:22:26 -4619.367423 1.9034 MDMin: 120 20:22:26 -4619.365522 0.8017 MDMin: 121 20:22:27 -4619.363983 0.3543 MDMin: 122 20:22:27 -4619.356422 1.8867 MDMin: 123 20:22:27 -4619.354540 0.8011 MDMin: 124 20:22:27 -4619.353021 0.3471 MDMin: 125 20:22:27 -4619.345464 1.8697 MDMin: 126 20:22:28 -4619.343604 0.8004 MDMin: 127 20:22:28 -4619.342105 0.3399 MDMin: 128 20:22:28 -4619.334552 1.8524 MDMin: 129 20:22:28 -4619.332713 0.7996 MDMin: 130 20:22:29 -4619.331235 0.3325 MDMin: 131 20:22:29 -4619.323687 1.8347 MDMin: 132 20:22:29 -4619.321869 0.7987 MDMin: 133 20:22:29 -4619.320413 0.3250 MDMin: 134 20:22:29 -4619.312870 1.8166 MDMin: 135 20:22:30 -4619.311074 0.7977 MDMin: 136 20:22:30 -4619.309640 0.3174 MDMin: 137 20:22:30 -4619.302100 1.7980 MDMin: 138 20:22:30 -4619.300327 0.7966 MDMin: 139 20:22:31 -4619.298915 0.3096 MDMin: 140 20:22:31 -4619.291377 1.7787 MDMin: 141 20:22:31 -4619.289627 0.7953 MDMin: 142 20:22:31 -4619.288237 0.3015 MDMin: 143 20:22:31 -4619.280698 1.7588 MDMin: 144 20:22:32 -4619.278970 0.7939 MDMin: 145 20:22:32 -4619.277602 0.2932 MDMin: 146 20:22:32 -4619.270058 1.7379 MDMin: 147 20:22:32 -4619.268352 0.7923 MDMin: 148 20:22:33 -4619.267007 0.2846 MDMin: 149 20:22:33 -4619.259451 1.7159 MDMin: 150 20:22:33 -4619.257767 0.7905 MDMin: 151 20:22:33 -4619.256444 0.2756 MDMin: 152 20:22:34 -4619.248868 1.6925 MDMin: 153 20:22:34 -4619.247207 0.7886 MDMin: 154 20:22:34 -4619.245907 0.2661 MDMin: 155 20:22:34 -4619.238303 1.6674 MDMin: 156 20:22:34 -4619.236664 0.7863 MDMin: 157 20:22:35 -4619.235387 0.2560 MDMin: 158 20:22:35 -4619.227743 1.6399 MDMin: 159 20:22:35 -4619.226127 0.7838 MDMin: 160 20:22:35 -4619.224873 0.2449 MDMin: 161 20:22:36 -4619.217173 1.6092 MDMin: 162 20:22:36 -4619.215580 0.7809 MDMin: 163 20:22:36 -4619.214351 0.2327 MDMin: 164 20:22:36 -4619.206569 1.5738 MDMin: 165 20:22:36 -4619.205000 0.7775 MDMin: 166 20:22:37 -4619.203795 0.2185 MDMin: 167 20:22:37 -4619.195887 1.5312 MDMin: 168 20:22:37 -4619.194341 0.7733 MDMin: 169 20:22:37 -4619.193161 0.2010 MDMin: 170 20:22:38 -4619.185040 1.4760 MDMin: 171 20:22:38 -4619.183516 0.7677 MDMin: 172 20:22:38 -4619.182362 0.1775 MDMin: 173 20:22:38 -4619.173832 1.3951 MDMin: 174 20:22:38 -4619.172329 0.7592 MDMin: 175 20:22:39 -4619.171199 0.1398 MDMin: 176 20:22:39 -4619.161654 1.2405 MDMin: 177 20:22:39 -4619.160171 0.7419 MDMin: 178 20:22:39 -4619.159058 0.0544 MDMin: 179 20:22:40 -4619.146299 0.4777 MDMin: 180 20:22:40 -4619.144942 0.5706 MDMin: 181 20:22:40 -4619.143766 0.4303 MDMin: 182 20:22:40 -4619.142572 0.3710 MDMin: 183 20:22:40 -4619.141382 0.2600 MDMin: 184 20:22:41 -4619.140193 0.2448 MDMin: 185 20:22:41 -4619.139009 0.1654 MDMin: 186 20:22:41 -4619.137830 0.1645 MDMin: 187 20:22:41 -4619.136555 0.1326 MDMin: 188 20:22:42 -4619.135389 0.1298 MDMin: 189 20:22:42 -4619.133949 0.1289 MDMin: 190 20:22:42 -4619.132678 0.1506 MDMin: 191 20:22:42 -4619.131222 0.1517 MDMin: 192 20:22:42 -4619.130031 0.1652 MDMin: 193 20:22:43 -4619.128732 0.1429 MDMin: 194 20:22:43 -4619.127610 0.1416 MDMin: 195 20:22:43 -4619.126301 0.1275 MDMin: 196 20:22:43 -4619.125127 0.1394 MDMin: 197 20:22:44 -4619.123732 0.1388 MDMin: 198 20:22:44 -4619.122551 0.1589 MDMin: 199 20:22:44 -4619.121240 0.1456 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4619.119819 Iterations: 19 Function evaluations: 38 Formation Energy: 3.13506129719 Migration Energy: 1.53136773487 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.685039477029477, 3.1363597214839274] [4, 0.6559215655447588, 3.1353848207127157] [5, 1.5313677348722194, 3.1350612971864393] [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: [0.685039477029477, 0.6559215655447588] Fitting Results: (array([0.63467336, 1.35988516]), 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: [0.6559215655447588, 1.5313677348722194] Fitting Results: (array([ 2.44986863, -114.81261237]), 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: [0.685039477029477, 0.6559215655447588, 1.5313677348722194] Fitting Results: (array([ 1.41288325, -22.52349304]), array([0.26456861]), 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: [3.1363597214839274, 3.1353848207127157] Fitting Results: (array([3.13467341, 0.0455305 ]), 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: [3.1353848207127157, 3.1350612971864393] Fitting Results: (array([3.13472186, 0.04242931]), 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: [3.1363597214839274, 3.1353848207127157, 3.1350612971864393] Fitting Results: (array([3.13469418, 0.04489294]), array([1.88532956e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [2.449868633838734, 1.0369853850572122] Vacancy Formation Energy: [3.1347218626670657, 2.8017325952517537e-05] FIRE Uncertainty: 4.32188028299e-06 [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" 2.449868633838734 "source-unit" "eV" "source-std-uncert-value" 1.0369853850572122 } "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" 5.42887747288 "source-unit" "angstrom" } "host-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "host-c" { "source-value" 5.42887747288 "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" 3.1347218626670657 "source-unit" "eV" "source-std-uncert-value" 2.8017325952517537e-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" 5.42887747288 "source-unit" "angstrom" } "host-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "host-c" { "source-value" 5.42887747288 "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" -37.02731730282323 "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" 5.42887747288 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.42887747288 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.42887747288 "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" ] } } ]