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: He Sim_LAMMPS_Hybrid_DuanXieGuo_2019__SM_016305073020_000 hcp [2.92777273984476, 4.7796995764919155] 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 15:28:47 -1952.590599 2.3732 MDMin: 1 15:28:47 -1953.024677 1.7407 MDMin: 2 15:28:47 -1953.642635 0.6286 MDMin: 3 15:28:47 -1954.031340 0.5569 MDMin: 4 15:28:48 -1954.343755 0.5686 MDMin: 5 15:28:48 -1954.594777 0.8474 MDMin: 6 15:28:48 -1954.746817 0.8716 MDMin: 7 15:28:48 -1954.794572 0.4879 MDMin: 8 15:28:48 -1954.795382 0.4698 MDMin: 9 15:28:49 -1954.796284 0.3578 MDMin: 10 15:28:49 -1954.796990 0.3628 MDMin: 11 15:28:49 -1954.797630 0.4440 MDMin: 12 15:28:49 -1954.798001 0.6153 MDMin: 13 15:28:49 -1954.798346 0.4405 MDMin: 14 15:28:50 -1954.798612 0.5425 MDMin: 15 15:28:50 -1954.798833 0.5139 MDMin: 16 15:28:50 -1954.799014 0.6460 MDMin: 17 15:28:50 -1954.799161 0.9303 MDMin: 18 15:28:51 -1954.799280 1.0522 MDMin: 19 15:28:51 -1954.799380 1.0486 MDMin: 20 15:28:51 -1954.799465 1.3094 MDMin: 21 15:28:51 -1954.799538 1.5123 MDMin: 22 15:28:51 -1954.799602 1.5548 MDMin: 23 15:28:52 -1954.799661 1.4945 MDMin: 24 15:28:52 -1954.799716 1.3294 MDMin: 25 15:28:52 -1954.799767 1.5750 MDMin: 26 15:28:52 -1954.799814 1.7078 MDMin: 27 15:28:52 -1954.799859 1.6919 MDMin: 28 15:28:53 -1954.799902 1.6922 MDMin: 29 15:28:53 -1954.799945 1.6746 MDMin: 30 15:28:53 -1954.799987 1.8689 MDMin: 31 15:28:53 -1954.800027 1.9729 MDMin: 32 15:28:54 -1954.800065 2.0908 MDMin: 33 15:28:54 -1954.800104 2.2055 MDMin: 34 15:28:54 -1954.800142 2.3632 MDMin: 35 15:28:54 -1954.800179 2.3409 MDMin: 36 15:28:55 -1954.800215 2.1882 MDMin: 37 15:28:55 -1954.800250 2.1376 MDMin: 38 15:28:55 -1954.800285 2.0348 MDMin: 39 15:28:55 -1954.800319 1.8997 MDMin: 40 15:28:56 -1954.800351 1.7046 MDMin: 41 15:28:56 -1954.800384 1.8263 MDMin: 42 15:28:56 -1954.800417 1.9169 MDMin: 43 15:28:57 -1954.800449 1.9914 MDMin: 44 15:28:57 -1954.800480 1.9386 MDMin: 45 15:28:57 -1954.800512 1.8551 MDMin: 46 15:28:57 -1954.800544 1.8777 MDMin: 47 15:28:58 -1954.800575 1.9066 MDMin: 48 15:28:58 -1954.800606 1.8476 MDMin: 49 15:28:58 -1954.800636 1.6978 MDMin: 50 15:28:59 -1954.800667 1.6801 MDMin: 51 15:28:59 -1954.800698 1.6908 MDMin: 52 15:29:00 -1954.800729 1.6737 MDMin: 53 15:29:00 -1954.800758 1.6325 MDMin: 54 15:29:00 -1954.800788 1.6033 MDMin: 55 15:29:01 -1954.800819 1.6180 MDMin: 56 15:29:02 -1954.800849 1.6111 MDMin: 57 15:29:04 -1954.800879 1.5522 MDMin: 58 15:29:05 -1954.800908 1.4701 MDMin: 59 15:29:07 -1954.800938 1.4902 MDMin: 60 15:29:09 -1954.800968 1.5246 MDMin: 61 15:29:10 -1954.800998 1.5048 MDMin: 62 15:29:11 -1954.801027 1.4577 MDMin: 63 15:29:12 -1954.801056 1.4389 MDMin: 64 15:29:14 -1954.801085 1.4624 MDMin: 65 15:29:15 -1954.801114 1.4411 MDMin: 66 15:29:17 -1954.801143 1.3767 MDMin: 67 15:29:18 -1954.801171 1.3123 MDMin: 68 15:29:19 -1954.801200 1.3326 MDMin: 69 15:29:20 -1954.801229 1.3499 MDMin: 70 15:29:21 -1954.801257 1.2943 MDMin: 71 15:29:23 -1954.801285 1.1868 MDMin: 72 15:29:24 -1954.801313 1.1839 MDMin: 73 15:29:24 -1954.801342 1.2264 MDMin: 74 15:29:25 -1954.801370 1.2061 MDMin: 75 15:29:25 -1954.801397 1.0842 MDMin: 76 15:29:25 -1954.801424 1.0296 MDMin: 77 15:29:25 -1954.801451 1.0122 MDMin: 78 15:29:26 -1954.801479 0.9787 MDMin: 79 15:29:26 -1954.801505 0.8543 MDMin: 80 15:29:26 -1954.801531 0.7904 MDMin: 81 15:29:27 -1954.801559 0.7758 MDMin: 82 15:29:27 -1954.801586 0.7664 MDMin: 83 15:29:28 -1954.801612 0.6819 MDMin: 84 15:29:28 -1954.801638 0.6170 MDMin: 85 15:29:28 -1954.801665 0.5995 MDMin: 86 15:29:29 -1954.801692 0.6085 MDMin: 87 15:29:29 -1954.801718 0.5760 MDMin: 88 15:29:29 -1954.801743 0.5307 MDMin: 89 15:29:30 -1954.801770 0.5193 MDMin: 90 15:29:30 -1954.801797 0.5471 MDMin: 91 15:29:30 -1954.801823 0.5642 MDMin: 92 15:29:30 -1954.801849 0.5262 MDMin: 93 15:29:30 -1954.801874 0.4922 MDMin: 94 15:29:31 -1954.801901 0.5086 MDMin: 95 15:29:31 -1954.801928 0.5465 MDMin: 96 15:29:31 -1954.801953 0.5306 MDMin: 97 15:29:31 -1954.801978 0.4796 MDMin: 98 15:29:32 -1954.802004 0.4705 MDMin: 99 15:29:32 -1954.802031 0.5037 MDMin: 100 15:29:32 -1954.802057 0.5273 MDMin: 101 15:29:33 -1954.802082 0.4919 MDMin: 102 15:29:33 -1954.802106 0.4632 MDMin: 103 15:29:33 -1954.802132 0.4806 MDMin: 104 15:29:33 -1954.802159 0.5154 MDMin: 105 15:29:34 -1954.802183 0.4935 MDMin: 106 15:29:34 -1954.802207 0.4416 MDMin: 107 15:29:34 -1954.802232 0.4340 MDMin: 108 15:29:34 -1954.802258 0.4698 MDMin: 109 15:29:35 -1954.802284 0.4847 MDMin: 110 15:29:35 -1954.802308 0.4561 MDMin: 111 15:29:35 -1954.802332 0.4356 MDMin: 112 15:29:35 -1954.802358 0.4667 MDMin: 113 15:29:36 -1954.802384 0.5150 MDMin: 114 15:29:36 -1954.802409 0.5384 MDMin: 115 15:29:36 -1954.802433 0.5770 MDMin: 116 15:29:37 -1954.802458 0.6621 MDMin: 117 15:29:37 -1954.802483 0.7871 MDMin: 118 15:29:37 -1954.802509 0.8838 MDMin: 119 15:29:37 -1954.802533 0.9039 MDMin: 120 15:29:38 -1954.802557 0.8320 MDMin: 121 15:29:38 -1954.802581 0.7459 MDMin: 122 15:29:38 -1954.802605 0.7499 MDMin: 123 15:29:38 -1954.802628 0.6838 MDMin: 124 15:29:39 -1954.802651 0.6260 MDMin: 125 15:29:39 -1954.802675 0.6113 MDMin: 126 15:29:39 -1954.802699 0.6166 MDMin: 127 15:29:39 -1954.802722 0.5648 MDMin: 128 15:29:40 -1954.802745 0.5070 MDMin: 129 15:29:40 -1954.802768 0.4889 MDMin: 130 15:29:40 -1954.802792 0.5028 MDMin: 131 15:29:41 -1954.802816 0.4752 MDMin: 132 15:29:41 -1954.802838 0.4222 MDMin: 133 15:29:41 -1954.802862 0.4021 MDMin: 134 15:29:41 -1954.802886 0.4274 MDMin: 135 15:29:41 -1954.802910 0.4381 MDMin: 136 15:29:42 -1954.802933 0.3998 MDMin: 137 15:29:42 -1954.802956 0.3673 MDMin: 138 15:29:42 -1954.802981 0.3873 MDMin: 139 15:29:43 -1954.803005 0.4204 MDMin: 140 15:29:43 -1954.803029 0.3975 MDMin: 141 15:29:43 -1954.803051 0.3435 MDMin: 142 15:29:44 -1954.803075 0.3449 MDMin: 143 15:29:44 -1954.803100 0.3833 MDMin: 144 15:29:44 -1954.803124 0.3839 MDMin: 145 15:29:44 -1954.803146 0.3255 MDMin: 146 15:29:44 -1954.803169 0.3097 MDMin: 147 15:29:45 -1954.803194 0.3447 MDMin: 148 15:29:45 -1954.803218 0.3716 MDMin: 149 15:29:45 -1954.803241 0.3318 MDMin: 150 15:29:45 -1954.803263 0.2986 MDMin: 151 15:29:46 -1954.803288 0.3173 MDMin: 152 15:29:46 -1954.803313 0.3592 MDMin: 153 15:29:46 -1954.803337 0.3591 MDMin: 154 15:29:46 -1954.803359 0.3193 MDMin: 155 15:29:47 -1954.803383 0.3125 MDMin: 156 15:29:47 -1954.803408 0.3522 MDMin: 157 15:29:47 -1954.803433 0.3941 MDMin: 158 15:29:47 -1954.803456 0.3780 MDMin: 159 15:29:48 -1954.803479 0.4270 MDMin: 160 15:29:48 -1954.803503 0.4838 MDMin: 161 15:29:48 -1954.803529 0.5427 MDMin: 162 15:29:49 -1954.803553 0.5884 MDMin: 163 15:29:49 -1954.803576 0.6073 MDMin: 164 15:29:49 -1954.803599 0.5883 MDMin: 165 15:29:49 -1954.803624 0.5238 MDMin: 166 15:29:49 -1954.803648 0.4344 MDMin: 167 15:29:50 -1954.803670 0.4389 MDMin: 168 15:29:50 -1954.803692 0.4458 MDMin: 169 15:29:50 -1954.803716 0.4363 MDMin: 170 15:29:50 -1954.803740 0.4070 MDMin: 171 15:29:51 -1954.803763 0.3663 MDMin: 172 15:29:51 -1954.803784 0.3212 MDMin: 173 15:29:51 -1954.803808 0.2705 MDMin: 174 15:29:51 -1954.803832 0.2604 MDMin: 175 15:29:52 -1954.803856 0.2525 MDMin: 176 15:29:52 -1954.803877 0.2019 MDMin: 177 15:29:52 -1954.803900 0.1810 MDMin: 178 15:29:53 -1954.803925 0.2012 MDMin: 179 15:29:53 -1954.803950 0.2191 MDMin: 180 15:29:53 -1954.803972 0.1869 MDMin: 181 15:29:53 -1954.803993 0.1540 MDMin: 182 15:29:54 -1954.804018 0.1635 MDMin: 183 15:29:54 -1954.804044 0.1969 MDMin: 184 15:29:54 -1954.804067 0.1991 MDMin: 185 15:29:55 -1954.804088 0.1655 MDMin: 186 15:29:55 -1954.804112 0.1618 MDMin: 187 15:29:55 -1954.804137 0.1924 MDMin: 188 15:29:56 -1954.804162 0.2184 MDMin: 189 15:29:56 -1954.804184 0.1895 MDMin: 190 15:29:56 -1954.804206 0.1631 MDMin: 191 15:29:56 -1954.804231 0.1799 MDMin: 192 15:29:56 -1954.804257 0.2174 MDMin: 193 15:29:57 -1954.804280 0.2128 MDMin: 194 15:29:57 -1954.804302 0.1702 MDMin: 195 15:29:57 -1954.804325 0.1675 MDMin: 196 15:29:58 -1954.804351 0.2018 MDMin: 197 15:29:58 -1954.804377 0.2246 MDMin: 198 15:29:58 -1954.804398 0.1878 MDMin: 199 15:29:58 -1954.804421 0.1637 MDMin: 200 15:29:59 -1954.804446 0.1830 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate.