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 Sim_LAMMPS_MEAM_CuiGaoCui_2012_LiSi__SM_562938628131_000 diamond [5.422300741076469] 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 12:23:55 -989.746901 1.4153 MDMin: 1 12:23:58 -989.864653 1.1128 MDMin: 2 12:24:00 -990.057875 0.5121 MDMin: 3 12:24:03 -990.253688 0.5853 MDMin: 4 12:24:05 -990.311582 0.5134 MDMin: 5 12:24:08 -990.378775 0.2893 MDMin: 6 12:24:10 -990.429704 0.3464 MDMin: 7 12:24:12 -990.457493 0.2492 MDMin: 8 12:24:14 -990.476559 0.1768 MDMin: 9 12:24:15 -990.497707 0.1467 MDMin: 10 12:24:18 -990.515193 0.3626 MDMin: 11 12:24:20 -990.525076 0.3149 MDMin: 12 12:24:23 -990.529484 0.0965 MDMin: 13 12:24:25 -990.538213 0.1062 MDMin: 14 12:24:27 -990.547783 0.3304 MDMin: 15 12:24:29 -990.551403 0.3858 MDMin: 16 12:24:31 -990.553074 0.0562 MDMin: 17 12:24:34 -990.556861 0.0590 MDMin: 18 12:24:36 -990.561598 0.1707 MDMin: 19 12:24:39 -990.563771 0.3381 MDMin: 20 12:24:42 -990.564593 0.0326 MDMin: 21 12:24:45 -990.566280 0.0392 MDMin: 22 12:24:48 -990.568263 0.1149 MDMin: 23 12:24:51 -990.569099 0.1787 MDMin: 24 12:24:54 -990.569489 0.0254 MDMin: 25 12:24:57 -990.570291 0.0337 MDMin: 26 12:25:01 -990.571205 0.0956 MDMin: 27 12:25:04 -990.571589 0.1212 MDMin: 28 12:25:07 -990.571766 0.0169 MDMin: 29 12:25:09 -990.572187 0.0168 MDMin: 30 12:25:11 -990.572727 0.0330 MDMin: 31 12:25:14 -990.572999 0.0899 MDMin: 32 12:25:17 -990.573123 0.0130 MDMin: 33 12:25:19 -990.573320 0.0135 MDMin: 34 12:25:22 -990.573524 0.0414 MDMin: 35 12:25:25 -990.573613 0.0403 MDMin: 36 12:25:27 -990.573657 0.0089 MDMin: 37 12:25:30 -990.573765 0.0087 MDMin: 38 12:25:33 -990.573901 0.0172 MDMin: 39 12:25:36 -990.573975 0.0527 MDMin: 40 12:25:38 -990.574007 0.0064 MDMin: 41 12:25:42 -990.574061 0.0069 MDMin: 42 12:25:45 -990.574112 0.0203 MDMin: 43 12:25:48 -990.574134 0.0169 MDMin: 44 12:25:51 -990.574145 0.0047 MDMin: 45 12:25:55 -990.574172 0.0044 MDMin: 46 12:25:59 -990.574208 0.0066 MDMin: 47 12:26:02 -990.574229 0.0234 MDMin: 48 12:26:05 -990.574238 0.0035 MDMin: 49 12:26:09 -990.574250 0.0056 MDMin: 50 12:26:12 -990.574263 0.0150 MDMin: 51 12:26:14 -990.574269 0.0151 MDMin: 52 12:26:17 -990.574271 0.0028 MDMin: 53 12:26:20 -990.574278 0.0027 MDMin: 54 12:26:23 -990.574287 0.0043 MDMin: 55 12:26:26 -990.574294 0.0161 MDMin: 56 12:26:29 -990.574296 0.0046 MDMin: 57 12:26:32 -990.574297 0.0028 MDMin: 58 12:26:35 -990.574300 0.0029 MDMin: 59 12:26:38 -990.574304 0.0029 MDMin: 60 12:26:41 -990.574307 0.0065 MDMin: 61 12:26:44 -990.574308 0.0091 MDMin: 62 12:26:47 -990.574309 0.0030 MDMin: 63 12:26:50 -990.574310 0.0030 MDMin: 64 12:26:53 -990.574311 0.0031 MDMin: 65 12:26:56 -990.574312 0.0055 MDMin: 66 12:26:56 -990.574312 0.0031 MDMin: 67 12:26:58 -990.574313 0.0031 MDMin: 68 12:27:01 -990.574313 0.0031 MDMin: 69 12:27:04 -990.574314 0.0044 MDMin: 70 12:27:07 -990.574314 0.0031 MDMin: 71 12:27:09 -990.574314 0.0031 MDMin: 72 12:27:11 -990.574314 0.0031 MDMin: 73 12:27:13 -990.574315 0.0035 MDMin: 74 12:27:16 -990.574315 0.0031 MDMin: 75 12:27:19 -990.574315 0.0031 MDMin: 76 12:27:21 -990.574315 0.0031 MDMin: 77 12:27:24 -990.574315 0.0036 MDMin: 78 12:27:27 -990.574315 0.0030 MDMin: 79 12:27:29 -990.574315 0.0030 MDMin: 80 12:27:32 -990.574315 0.0030 MDMin: 81 12:27:36 -990.574315 0.0037 MDMin: 82 12:27:39 -990.574315 0.0030 MDMin: 83 12:27:42 -990.574315 0.0030 MDMin: 84 12:27:45 -990.574315 0.0030 MDMin: 85 12:27:48 -990.574315 0.0032 MDMin: 86 12:27:50 -990.574315 0.0042 MDMin: 87 12:27:53 -990.574315 0.0030 MDMin: 88 12:27:56 -990.574315 0.0030 MDMin: 89 12:27:59 -990.574315 0.0030 MDMin: 90 12:28:00 -990.574315 0.0041 MDMin: 91 12:28:03 -990.574315 0.0029 MDMin: 92 12:28:05 -990.574315 0.0029 MDMin: 93 12:28:07 -990.574315 0.0029 MDMin: 94 12:28:10 -990.574315 0.0036 MDMin: 95 12:28:13 -990.574315 0.0029 MDMin: 96 12:28:17 -990.574315 0.0029 MDMin: 97 12:28:19 -990.574315 0.0029 MDMin: 98 12:28:22 -990.574315 0.0032 MDMin: 99 12:28:25 -990.574315 0.0029 MDMin: 100 12:28:27 -990.574315 0.0029 MDMin: 101 12:28:30 -990.574315 0.0029 MDMin: 102 12:28:33 -990.574315 0.0029 MDMin: 103 12:28:34 -990.574315 0.0031 MDMin: 104 12:28:37 -990.574315 0.0028 MDMin: 105 12:28:40 -990.574315 0.0028 MDMin: 106 12:28:44 -990.574315 0.0028 MDMin: 107 12:28:47 -990.574315 0.0033 MDMin: 108 12:28:49 -990.574315 0.0028 MDMin: 109 12:28:53 -990.574315 0.0028 MDMin: 110 12:28:54 -990.574314 0.0028 MDMin: 111 12:28:57 -990.574315 0.0031 MDMin: 112 12:29:00 -990.574314 0.0028 MDMin: 113 12:29:02 -990.574314 0.0027 MDMin: 114 12:29:04 -990.574314 0.0027 MDMin: 115 12:29:06 -990.574314 0.0029 MDMin: 116 12:29:10 -990.574314 0.0027 MDMin: 117 12:29:13 -990.574314 0.0027 MDMin: 118 12:29:15 -990.574314 0.0027 MDMin: 119 12:29:18 -990.574314 0.0027 MDMin: 120 12:29:20 -990.574314 0.0027 MDMin: 121 12:29:23 -990.574314 0.0027 MDMin: 122 12:29:25 -990.574314 0.0027 MDMin: 123 12:29:27 -990.574314 0.0027 MDMin: 124 12:29:29 -990.574314 0.0026 MDMin: 125 12:29:30 -990.574314 0.0026 MDMin: 126 12:29:31 -990.574313 0.0026 MDMin: 127 12:29:31 -990.574313 0.0026 MDMin: 128 12:29:32 -990.574313 0.0026 MDMin: 129 12:29:33 -990.574313 0.0026 MDMin: 130 12:29:34 -990.574313 0.0026 MDMin: 131 12:29:35 -990.574313 0.0026 MDMin: 132 12:29:36 -990.574313 0.0026 MDMin: 133 12:29:36 -990.574313 0.0026 MDMin: 134 12:29:38 -990.574313 0.0026 MDMin: 135 12:29:40 -990.574313 0.0026 MDMin: 136 12:29:42 -990.574313 0.0025 MDMin: 137 12:29:43 -990.574313 0.0025 MDMin: 138 12:29:45 -990.574312 0.0025 MDMin: 139 12:29:47 -990.574312 0.0025 MDMin: 140 12:29:48 -990.574312 0.0025 MDMin: 141 12:29:50 -990.574312 0.0025 MDMin: 142 12:29:51 -990.574312 0.0025 MDMin: 143 12:29:53 -990.574312 0.0025 MDMin: 144 12:29:54 -990.574312 0.0025 MDMin: 145 12:29:56 -990.574312 0.0025 MDMin: 146 12:29:57 -990.574312 0.0025 MDMin: 147 12:29:58 -990.574311 0.0025 MDMin: 148 12:30:01 -990.574311 0.0025 MDMin: 149 12:30:03 -990.574311 0.0024 MDMin: 150 12:30:04 -990.574311 0.0024 MDMin: 151 12:30:06 -990.574311 0.0024 MDMin: 152 12:30:09 -990.574311 0.0024 MDMin: 153 12:30:10 -990.574311 0.0024 MDMin: 154 12:30:12 -990.574311 0.0024 MDMin: 155 12:30:14 -990.574311 0.0024 MDMin: 156 12:30:15 -990.574311 0.0024 MDMin: 157 12:30:17 -990.574310 0.0024 MDMin: 158 12:30:19 -990.574310 0.0024 MDMin: 159 12:30:20 -990.574310 0.0024 MDMin: 160 12:30:21 -990.574310 0.0024 MDMin: 161 12:30:22 -990.574310 0.0024 MDMin: 162 12:30:24 -990.574310 0.0024 MDMin: 163 12:30:25 -990.574310 0.0023 MDMin: 164 12:30:26 -990.574310 0.0023 MDMin: 165 12:30:28 -990.574310 0.0023 MDMin: 166 12:30:30 -990.574310 0.0023 MDMin: 167 12:30:32 -990.574309 0.0023 MDMin: 168 12:30:33 -990.574309 0.0023 MDMin: 169 12:30:34 -990.574309 0.0023 MDMin: 170 12:30:35 -990.574309 0.0023 MDMin: 171 12:30:36 -990.574309 0.0023 MDMin: 172 12:30:38 -990.574309 0.0023 MDMin: 173 12:30:40 -990.574309 0.0023 MDMin: 174 12:30:42 -990.574309 0.0023 MDMin: 175 12:30:42 -990.574308 0.0023 MDMin: 176 12:30:43 -990.574308 0.0023 MDMin: 177 12:30:45 -990.574308 0.0023 MDMin: 178 12:30:47 -990.574308 0.0023 MDMin: 179 12:30:49 -990.574308 0.0022 MDMin: 180 12:30:50 -990.574308 0.0022 MDMin: 181 12:30:52 -990.574308 0.0022 MDMin: 182 12:30:54 -990.574308 0.0022 MDMin: 183 12:30:55 -990.574308 0.0022 MDMin: 184 12:30:57 -990.574308 0.0022 MDMin: 185 12:30:59 -990.574307 0.0022 MDMin: 186 12:31:01 -990.574307 0.0022 MDMin: 187 12:31:03 -990.574307 0.0022 MDMin: 188 12:31:03 -990.574307 0.0022 MDMin: 189 12:31:04 -990.574307 0.0022 MDMin: 190 12:31:06 -990.574307 0.0022 MDMin: 191 12:31:07 -990.574307 0.0022 MDMin: 192 12:31:09 -990.574307 0.0022 MDMin: 193 12:31:10 -990.574306 0.0022 MDMin: 194 12:31:12 -990.574306 0.0022 MDMin: 195 12:31:13 -990.574306 0.0022 MDMin: 196 12:31:14 -990.574306 0.0021 MDMin: 197 12:31:15 -990.574306 0.0021 MDMin: 198 12:31:16 -990.574306 0.0021 MDMin: 199 12:31:18 -990.574306 0.0021 MDMin: 200 12:31:19 -990.574306 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 990.573888 Iterations: 15 Function evaluations: 30 Formation Energy: 3.6629217619272367 Migration Energy: 0.946649093221481 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:31:34 -2359.859171 1.4136 MDMin: 1 12:31:37 -2359.976757 1.1114 MDMin: 2 12:31:40 -2360.169270 0.5115 MDMin: 3 12:31:43 -2360.363982 0.5866 MDMin: 4 12:31:45 -2360.421687 0.5134 MDMin: 5 12:31:48 -2360.489141 0.2894 MDMin: 6 12:31:52 -2360.540324 0.3465 MDMin: 7 12:31:55 -2360.568436 0.2517 MDMin: 8 12:31:58 -2360.588066 0.1769 MDMin: 9 12:32:01 -2360.609597 0.1483 MDMin: 10 12:32:04 -2360.627635 0.3630 MDMin: 11 12:32:07 -2360.638111 0.3248 MDMin: 12 12:32:09 -2360.642905 0.0972 MDMin: 13 12:32:12 -2360.652377 0.1083 MDMin: 14 12:32:15 -2360.663028 0.3368 MDMin: 15 12:32:17 -2360.667300 0.4176 MDMin: 16 12:32:19 -2360.669293 0.0574 MDMin: 17 12:32:20 -2360.673870 0.0584 MDMin: 18 12:32:23 -2360.679752 0.1662 MDMin: 19 12:32:25 -2360.682655 0.3651 MDMin: 20 12:32:27 -2360.683918 0.0373 MDMin: 21 12:32:29 -2360.686120 0.0431 MDMin: 22 12:32:30 -2360.688828 0.1169 MDMin: 23 12:32:32 -2360.690100 0.1774 MDMin: 24 12:32:33 -2360.690650 0.0302 MDMin: 25 12:32:35 -2360.691972 0.0281 MDMin: 26 12:32:37 -2360.693738 0.1025 MDMin: 27 12:32:39 -2360.694652 0.1992 MDMin: 28 12:32:41 -2360.695005 0.0222 MDMin: 29 12:32:42 -2360.695739 0.0293 MDMin: 30 12:32:44 -2360.696745 0.0824 MDMin: 31 12:32:47 -2360.697301 0.1514 MDMin: 32 12:32:48 -2360.697511 0.0184 MDMin: 33 12:32:49 -2360.697947 0.0230 MDMin: 34 12:32:50 -2360.698578 0.0723 MDMin: 35 12:32:51 -2360.698949 0.1281 MDMin: 36 12:32:51 -2360.699082 0.0182 MDMin: 37 12:32:52 -2360.699345 0.0218 MDMin: 38 12:32:53 -2360.699738 0.0602 MDMin: 39 12:32:53 -2360.699990 0.1032 MDMin: 40 12:32:54 -2360.700087 0.0202 MDMin: 41 12:32:55 -2360.700248 0.0199 MDMin: 42 12:32:55 -2360.700499 0.0491 MDMin: 43 12:32:56 -2360.700674 0.0803 MDMin: 44 12:32:56 -2360.700748 0.0225 MDMin: 45 12:32:57 -2360.700853 0.0178 MDMin: 46 12:32:57 -2360.701018 0.0398 MDMin: 47 12:32:58 -2360.701147 0.0648 MDMin: 48 12:32:58 -2360.701206 0.0247 MDMin: 49 12:32:59 -2360.701274 0.0149 MDMin: 50 12:32:59 -2360.701389 0.0307 MDMin: 51 12:33:00 -2360.701490 0.0546 MDMin: 52 12:33:00 -2360.701538 0.0282 MDMin: 53 12:33:01 -2360.701581 0.0102 MDMin: 54 12:33:01 -2360.701663 0.0198 MDMin: 55 12:33:02 -2360.701757 0.0461 MDMin: 56 12:33:02 -2360.701799 0.0380 MDMin: 57 12:33:03 -2360.701822 0.0061 MDMin: 58 12:33:03 -2360.701886 0.0057 MDMin: 59 12:33:04 -2360.701985 0.0091 MDMin: 60 12:33:04 -2360.702090 0.0525 MDMin: 61 12:33:05 -2360.702116 0.0508 MDMin: 62 12:33:06 -2360.702129 0.0044 MDMin: 63 12:33:07 -2360.702163 0.0042 MDMin: 64 12:33:07 -2360.702216 0.0092 MDMin: 65 12:33:08 -2360.702265 0.0437 MDMin: 66 12:33:09 -2360.702277 0.0220 MDMin: 67 12:33:10 -2360.702285 0.0033 MDMin: 68 12:33:11 -2360.702306 0.0031 MDMin: 69 12:33:11 -2360.702338 0.0059 MDMin: 70 12:33:12 -2360.702372 0.0349 MDMin: 71 12:33:12 -2360.702381 0.0330 MDMin: 72 12:33:12 -2360.702385 0.0026 MDMin: 73 12:33:13 -2360.702396 0.0025 MDMin: 74 12:33:13 -2360.702412 0.0072 MDMin: 75 12:33:14 -2360.702428 0.0295 MDMin: 76 12:33:14 -2360.702431 0.0103 MDMin: 77 12:33:15 -2360.702434 0.0026 MDMin: 78 12:33:15 -2360.702441 0.0027 MDMin: 79 12:33:16 -2360.702452 0.0027 MDMin: 80 12:33:16 -2360.702464 0.0159 MDMin: 81 12:33:17 -2360.702469 0.0298 MDMin: 82 12:33:17 -2360.702470 0.0028 MDMin: 83 12:33:18 -2360.702473 0.0028 MDMin: 84 12:33:18 -2360.702478 0.0060 MDMin: 85 12:33:18 -2360.702481 0.0140 MDMin: 86 12:33:19 -2360.702482 0.0039 MDMin: 87 12:33:19 -2360.702484 0.0029 MDMin: 88 12:33:20 -2360.702486 0.0049 MDMin: 89 12:33:20 -2360.702489 0.0126 MDMin: 90 12:33:21 -2360.702490 0.0083 MDMin: 91 12:33:21 -2360.702490 0.0029 MDMin: 92 12:33:22 -2360.702492 0.0029 MDMin: 93 12:33:22 -2360.702495 0.0070 MDMin: 94 12:33:23 -2360.702496 0.0150 MDMin: 95 12:33:23 -2360.702496 0.0029 MDMin: 96 12:33:23 -2360.702497 0.0029 MDMin: 97 12:33:24 -2360.702498 0.0030 MDMin: 98 12:33:24 -2360.702500 0.0096 MDMin: 99 12:33:25 -2360.702500 0.0079 MDMin: 100 12:33:25 -2360.702500 0.0029 MDMin: 101 12:33:26 -2360.702501 0.0029 MDMin: 102 12:33:26 -2360.702502 0.0056 MDMin: 103 12:33:27 -2360.702503 0.0101 MDMin: 104 12:33:27 -2360.702503 0.0029 MDMin: 105 12:33:28 -2360.702504 0.0029 MDMin: 106 12:33:28 -2360.702504 0.0038 MDMin: 107 12:33:29 -2360.702505 0.0077 MDMin: 108 12:33:29 -2360.702505 0.0032 MDMin: 109 12:33:30 -2360.702505 0.0029 MDMin: 110 12:33:30 -2360.702505 0.0029 MDMin: 111 12:33:31 -2360.702506 0.0055 MDMin: 112 12:33:32 -2360.702506 0.0067 MDMin: 113 12:33:32 -2360.702506 0.0029 MDMin: 114 12:33:33 -2360.702507 0.0029 MDMin: 115 12:33:33 -2360.702507 0.0038 MDMin: 116 12:33:34 -2360.702507 0.0068 MDMin: 117 12:33:34 -2360.702507 0.0028 MDMin: 118 12:33:35 -2360.702507 0.0028 MDMin: 119 12:33:35 -2360.702508 0.0028 MDMin: 120 12:33:36 -2360.702508 0.0054 MDMin: 121 12:33:36 -2360.702508 0.0028 MDMin: 122 12:33:37 -2360.702508 0.0028 MDMin: 123 12:33:37 -2360.702508 0.0028 MDMin: 124 12:33:38 -2360.702508 0.0036 MDMin: 125 12:33:38 -2360.702508 0.0057 MDMin: 126 12:33:39 -2360.702508 0.0028 MDMin: 127 12:33:39 -2360.702508 0.0028 MDMin: 128 12:33:40 -2360.702508 0.0028 MDMin: 129 12:33:40 -2360.702508 0.0048 MDMin: 130 12:33:41 -2360.702508 0.0028 MDMin: 131 12:33:41 -2360.702508 0.0028 MDMin: 132 12:33:42 -2360.702508 0.0027 MDMin: 133 12:33:42 -2360.702509 0.0041 MDMin: 134 12:33:43 -2360.702509 0.0027 MDMin: 135 12:33:43 -2360.702509 0.0027 MDMin: 136 12:33:44 -2360.702509 0.0027 MDMin: 137 12:33:44 -2360.702509 0.0029 MDMin: 138 12:33:44 -2360.702509 0.0047 MDMin: 139 12:33:45 -2360.702509 0.0027 MDMin: 140 12:33:45 -2360.702509 0.0027 MDMin: 141 12:33:46 -2360.702509 0.0027 MDMin: 142 12:33:46 -2360.702509 0.0039 MDMin: 143 12:33:47 -2360.702509 0.0027 MDMin: 144 12:33:47 -2360.702509 0.0027 MDMin: 145 12:33:48 -2360.702509 0.0027 MDMin: 146 12:33:48 -2360.702509 0.0034 MDMin: 147 12:33:49 -2360.702509 0.0026 MDMin: 148 12:33:49 -2360.702509 0.0026 MDMin: 149 12:33:50 -2360.702509 0.0026 MDMin: 150 12:33:50 -2360.702509 0.0026 MDMin: 151 12:33:51 -2360.702509 0.0040 MDMin: 152 12:33:51 -2360.702509 0.0026 MDMin: 153 12:33:51 -2360.702508 0.0026 MDMin: 154 12:33:52 -2360.702508 0.0026 MDMin: 155 12:33:52 -2360.702508 0.0035 MDMin: 156 12:33:53 -2360.702508 0.0026 MDMin: 157 12:33:53 -2360.702508 0.0026 MDMin: 158 12:33:54 -2360.702508 0.0026 MDMin: 159 12:33:54 -2360.702508 0.0031 MDMin: 160 12:33:55 -2360.702508 0.0025 MDMin: 161 12:33:55 -2360.702508 0.0025 MDMin: 162 12:33:56 -2360.702508 0.0025 MDMin: 163 12:33:56 -2360.702508 0.0028 MDMin: 164 12:33:57 -2360.702508 0.0028 MDMin: 165 12:33:57 -2360.702508 0.0025 MDMin: 166 12:33:57 -2360.702508 0.0025 MDMin: 167 12:33:58 -2360.702508 0.0025 MDMin: 168 12:33:58 -2360.702508 0.0034 MDMin: 169 12:33:59 -2360.702508 0.0025 MDMin: 170 12:33:59 -2360.702508 0.0025 MDMin: 171 12:34:00 -2360.702508 0.0025 MDMin: 172 12:34:00 -2360.702508 0.0031 MDMin: 173 12:34:01 -2360.702508 0.0025 MDMin: 174 12:34:01 -2360.702508 0.0024 MDMin: 175 12:34:02 -2360.702508 0.0024 MDMin: 176 12:34:02 -2360.702508 0.0028 MDMin: 177 12:34:02 -2360.702508 0.0024 MDMin: 178 12:34:03 -2360.702508 0.0024 MDMin: 179 12:34:03 -2360.702508 0.0024 MDMin: 180 12:34:04 -2360.702508 0.0027 MDMin: 181 12:34:04 -2360.702508 0.0024 MDMin: 182 12:34:05 -2360.702508 0.0024 MDMin: 183 12:34:05 -2360.702507 0.0024 MDMin: 184 12:34:06 -2360.702507 0.0025 MDMin: 185 12:34:06 -2360.702507 0.0027 MDMin: 186 12:34:06 -2360.702507 0.0024 MDMin: 187 12:34:07 -2360.702507 0.0024 MDMin: 188 12:34:07 -2360.702507 0.0024 MDMin: 189 12:34:08 -2360.702507 0.0028 MDMin: 190 12:34:08 -2360.702507 0.0023 MDMin: 191 12:34:09 -2360.702507 0.0023 MDMin: 192 12:34:10 -2360.702507 0.0023 MDMin: 193 12:34:10 -2360.702507 0.0027 MDMin: 194 12:34:11 -2360.702507 0.0023 MDMin: 195 12:34:12 -2360.702507 0.0023 MDMin: 196 12:34:13 -2360.702507 0.0023 MDMin: 197 12:34:14 -2360.702507 0.0025 MDMin: 198 12:34:15 -2360.702507 0.0023 MDMin: 199 12:34:16 -2360.702507 0.0023 MDMin: 200 12:34:17 -2360.702507 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2360.702369 Iterations: 15 Function evaluations: 30 Formation Energy: 3.6616408530330773 Migration Energy: 0.9324911969583809 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:34:27 -4618.693941 1.4129 MDMin: 1 12:34:28 -4618.811376 1.1110 MDMin: 2 12:34:30 -4619.003636 0.5115 MDMin: 3 12:34:32 -4619.198104 0.5868 MDMin: 4 12:34:34 -4619.255746 0.5135 MDMin: 5 12:34:36 -4619.323243 0.2895 MDMin: 6 12:34:38 -4619.374355 0.3468 MDMin: 7 12:34:40 -4619.402467 0.2515 MDMin: 8 12:34:42 -4619.422109 0.1769 MDMin: 9 12:34:44 -4619.443631 0.1485 MDMin: 10 12:34:45 -4619.461642 0.3628 MDMin: 11 12:34:46 -4619.472168 0.3248 MDMin: 12 12:34:47 -4619.476983 0.0971 MDMin: 13 12:34:48 -4619.486509 0.1082 MDMin: 14 12:34:49 -4619.497260 0.3367 MDMin: 15 12:34:50 -4619.501609 0.4218 MDMin: 16 12:34:52 -4619.503639 0.0574 MDMin: 17 12:34:53 -4619.508316 0.0581 MDMin: 18 12:34:54 -4619.514354 0.1641 MDMin: 19 12:34:55 -4619.517384 0.3658 MDMin: 20 12:34:56 -4619.518737 0.0379 MDMin: 21 12:34:57 -4619.521027 0.0418 MDMin: 22 12:34:57 -4619.523902 0.1105 MDMin: 23 12:34:58 -4619.525302 0.1729 MDMin: 24 12:34:59 -4619.525896 0.0310 MDMin: 25 12:35:00 -4619.527361 0.0298 MDMin: 26 12:35:01 -4619.529373 0.1095 MDMin: 27 12:35:02 -4619.530479 0.2304 MDMin: 28 12:35:03 -4619.530901 0.0270 MDMin: 29 12:35:04 -4619.531667 0.0366 MDMin: 30 12:35:05 -4619.532774 0.0990 MDMin: 31 12:35:06 -4619.533438 0.1585 MDMin: 32 12:35:07 -4619.533705 0.0271 MDMin: 33 12:35:08 -4619.534213 0.0319 MDMin: 34 12:35:09 -4619.534968 0.0862 MDMin: 35 12:35:09 -4619.535448 0.1346 MDMin: 36 12:35:10 -4619.535650 0.0277 MDMin: 37 12:35:11 -4619.536003 0.0292 MDMin: 38 12:35:11 -4619.536536 0.0743 MDMin: 39 12:35:12 -4619.536893 0.1127 MDMin: 40 12:35:13 -4619.537053 0.0285 MDMin: 41 12:35:14 -4619.537309 0.0271 MDMin: 42 12:35:15 -4619.537694 0.0649 MDMin: 43 12:35:15 -4619.537965 0.0949 MDMin: 44 12:35:16 -4619.538096 0.0288 MDMin: 45 12:35:17 -4619.538287 0.0251 MDMin: 46 12:35:18 -4619.538575 0.0573 MDMin: 47 12:35:18 -4619.538785 0.0815 MDMin: 48 12:35:19 -4619.538893 0.0287 MDMin: 49 12:35:20 -4619.539040 0.0234 MDMin: 50 12:35:21 -4619.539259 0.0508 MDMin: 51 12:35:22 -4619.539426 0.0712 MDMin: 52 12:35:23 -4619.539515 0.0282 MDMin: 53 12:35:23 -4619.539630 0.0218 MDMin: 54 12:35:24 -4619.539801 0.0452 MDMin: 55 12:35:25 -4619.539936 0.0630 MDMin: 56 12:35:26 -4619.540010 0.0276 MDMin: 57 12:35:27 -4619.540101 0.0202 MDMin: 58 12:35:28 -4619.540235 0.0401 MDMin: 59 12:35:28 -4619.540346 0.0565 MDMin: 60 12:35:29 -4619.540408 0.0272 MDMin: 61 12:35:30 -4619.540479 0.0185 MDMin: 62 12:35:32 -4619.540587 0.0353 MDMin: 63 12:35:33 -4619.540679 0.0512 MDMin: 64 12:35:35 -4619.540732 0.0270 MDMin: 65 12:35:36 -4619.540788 0.0164 MDMin: 66 12:35:37 -4619.540874 0.0304 MDMin: 67 12:35:38 -4619.540954 0.0470 MDMin: 68 12:35:39 -4619.540998 0.0274 MDMin: 69 12:35:40 -4619.541041 0.0139 MDMin: 70 12:35:40 -4619.541112 0.0252 MDMin: 71 12:35:41 -4619.541182 0.0437 MDMin: 72 12:35:42 -4619.541221 0.0291 MDMin: 73 12:35:43 -4619.541252 0.0105 MDMin: 74 12:35:44 -4619.541311 0.0191 MDMin: 75 12:35:45 -4619.541378 0.0406 MDMin: 76 12:35:45 -4619.541413 0.0340 MDMin: 77 12:35:46 -4619.541434 0.0055 MDMin: 78 12:35:47 -4619.541485 0.0104 MDMin: 79 12:35:48 -4619.541556 0.0307 MDMin: 80 12:35:48 -4619.541596 0.0506 MDMin: 81 12:35:49 -4619.541612 0.0043 MDMin: 82 12:35:50 -4619.541650 0.0067 MDMin: 83 12:35:51 -4619.541710 0.0203 MDMin: 84 12:35:52 -4619.541753 0.0539 MDMin: 85 12:35:53 -4619.541767 0.0117 MDMin: 86 12:35:53 -4619.541781 0.0043 MDMin: 87 12:35:54 -4619.541815 0.0076 MDMin: 88 12:35:55 -4619.541859 0.0286 MDMin: 89 12:35:56 -4619.541881 0.0378 MDMin: 90 12:35:56 -4619.541890 0.0031 MDMin: 91 12:35:57 -4619.541914 0.0030 MDMin: 92 12:35:58 -4619.541954 0.0075 MDMin: 93 12:35:59 -4619.541996 0.0357 MDMin: 94 12:36:00 -4619.542007 0.0297 MDMin: 95 12:36:01 -4619.542014 0.0025 MDMin: 96 12:36:01 -4619.542031 0.0025 MDMin: 97 12:36:02 -4619.542058 0.0085 MDMin: 98 12:36:03 -4619.542084 0.0396 MDMin: 99 12:36:04 -4619.542091 0.0211 MDMin: 100 12:36:04 -4619.542095 0.0024 MDMin: 101 12:36:05 -4619.542107 0.0041 MDMin: 102 12:36:06 -4619.542125 0.0158 MDMin: 103 12:36:07 -4619.542136 0.0366 MDMin: 104 12:36:08 -4619.542140 0.0084 MDMin: 105 12:36:09 -4619.542143 0.0025 MDMin: 106 12:36:10 -4619.542153 0.0036 MDMin: 107 12:36:11 -4619.542167 0.0150 MDMin: 108 12:36:12 -4619.542176 0.0330 MDMin: 109 12:36:12 -4619.542179 0.0061 MDMin: 110 12:36:13 -4619.542182 0.0026 MDMin: 111 12:36:14 -4619.542189 0.0060 MDMin: 112 12:36:14 -4619.542199 0.0201 MDMin: 113 12:36:15 -4619.542203 0.0193 MDMin: 114 12:36:16 -4619.542205 0.0026 MDMin: 115 12:36:17 -4619.542210 0.0036 MDMin: 116 12:36:17 -4619.542217 0.0124 MDMin: 117 12:36:18 -4619.542222 0.0226 MDMin: 118 12:36:19 -4619.542224 0.0043 MDMin: 119 12:36:19 -4619.542227 0.0035 MDMin: 120 12:36:20 -4619.542231 0.0084 MDMin: 121 12:36:21 -4619.542236 0.0175 MDMin: 122 12:36:22 -4619.542237 0.0082 MDMin: 123 12:36:22 -4619.542239 0.0026 MDMin: 124 12:36:24 -4619.542243 0.0032 MDMin: 125 12:36:25 -4619.542248 0.0115 MDMin: 126 12:36:27 -4619.542251 0.0179 MDMin: 127 12:36:28 -4619.542252 0.0026 MDMin: 128 12:36:29 -4619.542254 0.0028 MDMin: 129 12:36:31 -4619.542258 0.0086 MDMin: 130 12:36:32 -4619.542260 0.0158 MDMin: 131 12:36:32 -4619.542261 0.0040 MDMin: 132 12:36:33 -4619.542263 0.0026 MDMin: 133 12:36:34 -4619.542265 0.0053 MDMin: 134 12:36:35 -4619.542267 0.0125 MDMin: 135 12:36:35 -4619.542269 0.0076 MDMin: 136 12:36:36 -4619.542269 0.0026 MDMin: 137 12:36:37 -4619.542271 0.0026 MDMin: 138 12:36:38 -4619.542274 0.0065 MDMin: 139 12:36:39 -4619.542276 0.0157 MDMin: 140 12:36:40 -4619.542277 0.0038 MDMin: 141 12:36:40 -4619.542277 0.0026 MDMin: 142 12:36:41 -4619.542279 0.0026 MDMin: 143 12:36:42 -4619.542281 0.0038 MDMin: 144 12:36:43 -4619.542283 0.0150 MDMin: 145 12:36:43 -4619.542284 0.0066 MDMin: 146 12:36:44 -4619.542284 0.0026 MDMin: 147 12:36:45 -4619.542285 0.0026 MDMin: 148 12:36:45 -4619.542287 0.0052 MDMin: 149 12:36:46 -4619.542288 0.0116 MDMin: 150 12:36:47 -4619.542288 0.0026 MDMin: 151 12:36:48 -4619.542289 0.0026 MDMin: 152 12:36:48 -4619.542290 0.0026 MDMin: 153 12:36:49 -4619.542291 0.0064 MDMin: 154 12:36:50 -4619.542292 0.0086 MDMin: 155 12:36:50 -4619.542292 0.0026 MDMin: 156 12:36:51 -4619.542292 0.0026 MDMin: 157 12:36:52 -4619.542293 0.0044 MDMin: 158 12:36:53 -4619.542294 0.0082 MDMin: 159 12:36:53 -4619.542294 0.0026 MDMin: 160 12:36:54 -4619.542294 0.0026 MDMin: 161 12:36:55 -4619.542295 0.0028 MDMin: 162 12:36:55 -4619.542295 0.0065 MDMin: 163 12:36:56 -4619.542296 0.0039 MDMin: 164 12:36:57 -4619.542296 0.0025 MDMin: 165 12:36:58 -4619.542296 0.0025 MDMin: 166 12:36:59 -4619.542297 0.0032 MDMin: 167 12:37:00 -4619.542297 0.0083 MDMin: 168 12:37:01 -4619.542298 0.0025 MDMin: 169 12:37:02 -4619.542298 0.0025 MDMin: 170 12:37:02 -4619.542298 0.0025 MDMin: 171 12:37:03 -4619.542299 0.0025 MDMin: 172 12:37:04 -4619.542299 0.0079 MDMin: 173 12:37:05 -4619.542299 0.0034 MDMin: 174 12:37:05 -4619.542299 0.0025 MDMin: 175 12:37:06 -4619.542300 0.0025 MDMin: 176 12:37:07 -4619.542300 0.0027 MDMin: 177 12:37:07 -4619.542300 0.0066 MDMin: 178 12:37:08 -4619.542300 0.0025 MDMin: 179 12:37:09 -4619.542300 0.0025 MDMin: 180 12:37:10 -4619.542301 0.0025 MDMin: 181 12:37:10 -4619.542301 0.0024 MDMin: 182 12:37:11 -4619.542301 0.0065 MDMin: 183 12:37:12 -4619.542301 0.0031 MDMin: 184 12:37:12 -4619.542301 0.0024 MDMin: 185 12:37:13 -4619.542301 0.0024 MDMin: 186 12:37:14 -4619.542302 0.0024 MDMin: 187 12:37:15 -4619.542302 0.0054 MDMin: 188 12:37:15 -4619.542302 0.0024 MDMin: 189 12:37:16 -4619.542302 0.0024 MDMin: 190 12:37:17 -4619.542302 0.0024 MDMin: 191 12:37:17 -4619.542302 0.0024 MDMin: 192 12:37:18 -4619.542302 0.0053 MDMin: 193 12:37:19 -4619.542302 0.0024 MDMin: 194 12:37:20 -4619.542302 0.0024 MDMin: 195 12:37:20 -4619.542302 0.0024 MDMin: 196 12:37:21 -4619.542302 0.0023 MDMin: 197 12:37:22 -4619.542303 0.0050 MDMin: 198 12:37:22 -4619.542303 0.0023 MDMin: 199 12:37:23 -4619.542303 0.0023 MDMin: 200 12:37:24 -4619.542303 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4619.542256 Iterations: 15 Function evaluations: 30 Formation Energy: 3.661227972746019 Migration Energy: 0.9280308353963846 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.946649093221481, 3.6629217619272367] [4, 0.9324911969583809, 3.6616408530330773] [5, 0.9280308353963846, 3.661227972746019] [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: [0.946649093221481, 0.9324911969583809] Fitting Results: (array([0.92215976, 0.66121202]), 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: [0.9324911969583809, 0.9280308353963846] Fitting Results: (array([0.92335111, 0.58496545]), 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: [0.946649093221481, 0.9324911969583809, 0.9280308353963846] Fitting Results: (array([0.92267052, 0.64553683]), array([1.13965204e-07]), 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: [3.6629217619272367, 3.6616408530330773] Fitting Results: (array([3.66070614, 0.05982191]), 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: [3.6616408530330773, 3.661227972746019] Fitting Results: (array([3.66079479, 0.05414823]), 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: [3.6629217619272367, 3.6616408530330773, 3.661227972746019] Fitting Results: (array([3.66074414, 0.05865548]), array([6.31044879e-10]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.9233511117903552, 0.0006805963521476777] Vacancy Formation Energy: [3.66079478687107, 5.0644653478926216e-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" 0.9233511117903552 "source-unit" "eV" "source-std-uncert-value" 0.0006805963521476777 } "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" 5.422300741076469 "source-unit" "angstrom" } "host-b" { "source-value" 5.422300741076469 "source-unit" "angstrom" } "host-c" { "source-value" 5.422300741076469 "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" 3.66079478687107 "source-unit" "eV" "source-std-uncert-value" 5.0644653478926216e-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" 5.422300741076469 "source-unit" "angstrom" } "host-b" { "source-value" 5.422300741076469 "source-unit" "angstrom" } "host-c" { "source-value" 5.422300741076469 "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" -37.03008220315182 "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" 5.422300741076469 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.422300741076469 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.422300741076469 "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" ] } } ]