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: Al MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 fcc [4.049985826015473] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:45:30 -853.574025 0.9585 MDMin: 1 16:45:30 -853.660753 1.2642 MDMin: 2 16:45:31 -853.777251 0.6155 MDMin: 3 16:45:31 -853.834310 1.0421 MDMin: 4 16:45:32 -853.835146 0.5539 MDMin: 5 16:45:33 -853.848652 0.4268 MDMin: 6 16:45:33 -853.854329 0.8440 MDMin: 7 16:45:34 -853.856899 1.0638 MDMin: 8 16:45:35 -853.857886 0.4424 MDMin: 9 16:45:35 -853.859396 0.7356 MDMin: 10 16:45:36 -853.860507 1.0410 MDMin: 11 16:45:37 -853.861176 0.4339 MDMin: 12 16:45:39 -853.862136 0.8264 MDMin: 13 16:45:40 -853.862852 0.9474 MDMin: 14 16:45:40 -853.863307 0.4365 MDMin: 15 16:45:41 -853.864023 0.8120 MDMin: 16 16:45:41 -853.864522 0.8349 MDMin: 17 16:45:42 -853.864908 0.3245 MDMin: 18 16:45:43 -853.865286 0.4068 MDMin: 19 16:45:44 -853.865956 1.0251 MDMin: 20 16:45:45 -853.866225 0.4430 MDMin: 21 16:45:46 -853.866647 0.7794 MDMin: 22 16:45:47 -853.866869 0.4456 MDMin: 23 16:45:48 -853.867073 0.3619 MDMin: 24 16:45:49 -853.867331 0.4470 MDMin: 25 16:45:50 -853.867599 0.8154 MDMin: 26 16:45:50 -853.867839 0.4551 MDMin: 27 16:45:51 -853.868008 0.4356 MDMin: 28 16:45:52 -853.862669 0.9756 MDMin: 29 16:45:53 -853.867679 0.6215 MDMin: 30 16:45:54 -853.868901 0.8610 MDMin: 31 16:45:54 -853.869071 0.3510 MDMin: 32 16:45:55 -853.869199 0.4633 MDMin: 33 16:45:55 -853.869460 0.8923 MDMin: 34 16:45:55 -853.869576 0.5128 MDMin: 35 16:45:55 -853.869804 0.7521 MDMin: 36 16:45:56 -853.869909 0.4630 MDMin: 37 16:45:56 -853.870108 0.7143 MDMin: 38 16:45:56 -853.870204 0.4561 MDMin: 39 16:45:57 -853.870296 0.6315 MDMin: 40 16:45:57 -853.870449 0.9259 MDMin: 41 16:45:58 -853.870537 0.4585 MDMin: 42 16:45:59 -853.870684 0.7070 MDMin: 43 16:46:00 -853.870760 0.4566 MDMin: 44 16:46:00 -853.870836 0.6149 MDMin: 45 16:46:01 -853.870960 0.8880 MDMin: 46 16:46:02 -853.871035 0.4561 MDMin: 47 16:46:02 -853.871153 0.6921 MDMin: 48 16:46:03 -853.871216 0.3580 MDMin: 49 16:46:04 -853.871278 0.4524 MDMin: 50 16:46:05 -853.871364 0.4676 MDMin: 51 16:46:06 -853.871428 0.7677 MDMin: 52 16:46:06 -853.871507 0.4547 MDMin: 53 16:46:07 -853.871560 0.5888 MDMin: 54 16:46:08 -853.871652 0.7227 MDMin: 55 16:46:08 -853.871700 0.4559 MDMin: 56 16:46:09 -853.871792 0.7121 MDMin: 57 16:46:10 -853.871836 0.3636 MDMin: 58 16:46:11 -853.871881 0.4696 MDMin: 59 16:46:12 -853.871961 0.8488 MDMin: 60 16:46:12 -853.872007 0.4509 MDMin: 61 16:46:12 -853.872074 0.6832 MDMin: 62 16:46:13 -853.872111 0.3616 MDMin: 63 16:46:14 -853.872148 0.3729 MDMin: 64 16:46:14 -853.872192 0.4598 MDMin: 65 16:46:15 -853.872227 0.3471 MDMin: 66 16:46:16 -853.872260 0.4541 MDMin: 67 16:46:17 -853.872299 0.6280 MDMin: 68 16:46:17 -853.872337 0.4611 MDMin: 69 16:46:18 -853.872367 0.3571 MDMin: 70 16:46:19 -853.870100 0.8345 MDMin: 71 16:46:20 -853.872469 0.4677 MDMin: 72 16:46:20 -853.872525 0.4674 MDMin: 73 16:46:21 -853.872550 0.4506 MDMin: 74 16:46:22 -853.866808 0.7315 MDMin: 75 16:46:23 -853.872643 0.6496 MDMin: 76 16:46:23 -853.866680 0.6070 MDMin: 77 16:46:24 -853.872727 0.4592 MDMin: 78 16:46:25 -853.872768 0.8236 MDMin: 79 16:46:25 -853.872803 0.3718 MDMin: 80 16:46:26 -853.872830 0.6081 MDMin: 81 16:46:27 -853.872847 0.3751 MDMin: 82 16:46:27 -853.872863 0.4437 MDMin: 83 16:46:28 -853.872888 0.6575 MDMin: 84 16:46:29 -853.872903 0.1640 MDMin: 85 16:46:29 -853.872918 0.3671 MDMin: 86 16:46:30 -853.872941 0.8325 MDMin: 87 16:46:31 -853.872957 0.3997 MDMin: 88 16:46:31 -853.872970 0.4485 MDMin: 89 16:46:32 -853.872993 0.8286 MDMin: 90 16:46:33 -853.873006 0.4461 MDMin: 91 16:46:33 -853.873018 0.6059 MDMin: 92 16:46:34 -853.873032 0.4555 MDMin: 93 16:46:35 -853.873043 0.5002 MDMin: 94 16:46:36 -853.873055 0.4451 MDMin: 95 16:46:36 -853.873067 0.6215 MDMin: 96 16:46:37 -853.873078 0.4516 MDMin: 97 16:46:38 -853.873088 0.5376 MDMin: 98 16:46:39 -853.873099 0.4469 MDMin: 99 16:46:39 -853.873109 0.4517 MDMin: 100 16:46:41 -853.873122 0.5990 MDMin: 101 16:46:41 -853.873133 0.3837 MDMin: 102 16:46:42 -853.873141 0.4173 MDMin: 103 16:46:44 -853.870013 0.7749 MDMin: 104 16:46:45 -853.873168 0.6097 MDMin: 105 16:46:45 -853.864640 0.6082 MDMin: 106 16:46:46 -853.873195 0.4491 MDMin: 107 16:46:46 -853.873211 0.8252 MDMin: 108 16:46:47 -853.873218 0.4275 MDMin: 109 16:46:48 -853.873225 0.4644 MDMin: 110 16:46:49 -853.873232 0.4318 MDMin: 111 16:46:50 -853.873238 0.3227 MDMin: 112 16:46:50 -853.873244 0.4289 MDMin: 113 16:46:51 -853.873251 0.6222 MDMin: 114 16:46:52 -853.873258 0.4384 MDMin: 115 16:46:53 -853.873264 0.3928 MDMin: 116 16:46:54 -853.873269 0.3741 MDMin: 117 16:46:54 -853.873274 0.3033 MDMin: 118 16:46:55 -853.873280 0.4273 MDMin: 119 16:46:56 -853.873286 0.6725 MDMin: 120 16:46:57 -853.873292 0.4375 MDMin: 121 16:46:58 -853.873297 0.3644 MDMin: 122 16:46:58 -853.871252 0.8224 MDMin: 123 16:46:59 -853.873312 0.2703 MDMin: 124 16:47:00 -853.873321 0.4380 MDMin: 125 16:47:01 -853.873326 0.4207 MDMin: 126 16:47:02 -853.865031 0.5945 MDMin: 127 16:47:02 -853.869253 0.7731 MDMin: 128 16:47:03 -853.864292 0.5659 MDMin: 129 16:47:04 -853.871611 0.5077 MDMin: 130 16:47:05 -853.873362 0.4544 MDMin: 131 16:47:05 -853.873369 0.8226 MDMin: 132 16:47:06 -853.873372 0.4391 MDMin: 133 16:47:06 -853.873375 0.5253 MDMin: 134 16:47:06 -853.873380 0.7117 MDMin: 135 16:47:06 -853.873383 0.3533 MDMin: 136 16:47:06 -853.873386 0.3701 MDMin: 137 16:47:06 -853.873391 0.8451 MDMin: 138 16:47:07 -853.873394 0.4323 MDMin: 139 16:47:07 -853.873398 0.7681 MDMin: 140 16:47:08 -853.873401 0.4340 MDMin: 141 16:47:08 -853.873403 0.5135 MDMin: 142 16:47:09 -853.873407 0.8374 MDMin: 143 16:47:10 -853.873409 0.4310 MDMin: 144 16:47:12 -853.873413 0.6627 MDMin: 145 16:47:13 -853.873415 0.4310 MDMin: 146 16:47:13 -853.873417 0.5617 MDMin: 147 16:47:14 -853.873420 0.7282 MDMin: 148 16:47:15 -853.873422 0.4267 MDMin: 149 16:47:15 -853.873425 0.6391 MDMin: 150 16:47:16 -853.873427 0.3499 MDMin: 151 16:47:17 -853.873429 0.1601 MDMin: 152 16:47:17 -853.873431 0.3418 MDMin: 153 16:47:18 -853.873433 0.8152 MDMin: 154 16:47:19 -853.873435 0.3671 MDMin: 155 16:47:20 -853.873437 0.4297 MDMin: 156 16:47:20 -853.873440 0.7666 MDMin: 157 16:47:21 -853.873441 0.3547 MDMin: 158 16:47:22 -853.873443 0.3601 MDMin: 159 16:47:23 -853.873446 0.8366 MDMin: 160 16:47:24 -853.873447 0.4244 MDMin: 161 16:47:25 -853.873449 0.8062 MDMin: 162 16:47:26 -853.873451 0.4281 MDMin: 163 16:47:27 -853.873452 0.3865 MDMin: 164 16:47:27 -853.873454 0.8409 MDMin: 165 16:47:28 -853.873456 0.4176 MDMin: 166 16:47:29 -853.873458 0.6791 MDMin: 167 16:47:30 -853.873459 0.4210 MDMin: 168 16:47:30 -853.873460 0.5919 MDMin: 169 16:47:31 -853.873461 0.4360 MDMin: 170 16:47:32 -853.873462 0.4179 MDMin: 171 16:47:32 -853.870584 0.8469 MDMin: 172 16:47:33 -853.873465 0.5442 MDMin: 173 16:47:33 -853.872969 0.7766 MDMin: 174 16:47:34 -853.873468 0.4212 MDMin: 175 16:47:34 -853.873470 0.6294 MDMin: 176 16:47:35 -853.873471 0.4271 MDMin: 177 16:47:35 -853.873472 0.3269 MDMin: 178 16:47:36 -853.873473 0.4237 MDMin: 179 16:47:37 -853.873474 0.5578 MDMin: 180 16:47:38 -853.873475 0.4223 MDMin: 181 16:47:38 -853.873476 0.3050 MDMin: 182 16:47:39 -853.873476 0.4161 MDMin: 183 16:47:39 -853.873478 0.7982 MDMin: 184 16:47:40 -853.873479 0.4266 MDMin: 185 16:47:40 -853.873479 0.3451 MDMin: 186 16:47:41 -853.869281 0.8237 MDMin: 187 16:47:41 -853.873483 0.4750 MDMin: 188 16:47:41 -853.864320 0.5838 MDMin: 189 16:47:41 -853.872360 0.5263 MDMin: 190 16:47:42 -853.873487 0.4850 MDMin: 191 16:47:43 -853.873488 0.3920 MDMin: 192 16:47:43 -853.873488 0.5131 MDMin: 193 16:47:45 -853.873489 0.3931 MDMin: 194 16:47:45 -853.873490 0.3304 MDMin: 195 16:47:46 -853.873491 0.8596 MDMin: 196 16:47:47 -853.873491 0.3490 MDMin: 197 16:47:48 -853.873492 0.6467 MDMin: 198 16:47:49 -853.873493 0.4055 MDMin: 199 16:47:49 -853.873493 0.4804 MDMin: 200 16:47:50 -853.873494 0.7793 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 853.871075 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5833606099187136 Migration Energy: 0.5953347612148718 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:47:54 -1671.739785 0.9573 MDMin: 1 16:47:55 -1671.826130 1.2599 MDMin: 2 16:47:57 -1671.942575 0.6153 MDMin: 3 16:47:58 -1671.999573 1.0329 MDMin: 4 16:47:59 -1672.000292 0.5560 MDMin: 5 16:48:00 -1672.013742 0.4286 MDMin: 6 16:48:01 -1672.019335 0.8799 MDMin: 7 16:48:02 -1672.021794 0.9936 MDMin: 8 16:48:03 -1672.022786 0.4427 MDMin: 9 16:48:04 -1672.024362 0.6870 MDMin: 10 16:48:05 -1672.025525 1.0870 MDMin: 11 16:48:05 -1672.026220 0.4329 MDMin: 12 16:48:06 -1672.027180 0.8258 MDMin: 13 16:48:07 -1672.027908 0.9263 MDMin: 14 16:48:07 -1672.028365 0.4377 MDMin: 15 16:48:08 -1672.029109 0.8113 MDMin: 16 16:48:09 -1672.029567 0.4520 MDMin: 17 16:48:10 -1672.029906 0.3107 MDMin: 18 16:48:11 -1672.030528 0.9853 MDMin: 19 16:48:12 -1672.030942 0.4476 MDMin: 20 16:48:13 -1672.031196 0.3275 MDMin: 21 16:48:13 -1672.031811 0.6971 MDMin: 22 16:48:14 -1672.032077 0.3934 MDMin: 23 16:48:15 -1672.032291 0.4407 MDMin: 24 16:48:16 -1672.032705 0.9590 MDMin: 25 16:48:16 -1672.032942 0.4458 MDMin: 26 16:48:17 -1672.033130 0.4833 MDMin: 27 16:48:19 -1672.033475 0.8547 MDMin: 28 16:48:20 -1672.033663 0.4402 MDMin: 29 16:48:21 -1672.033974 0.7674 MDMin: 30 16:48:22 -1672.034130 0.4410 MDMin: 31 16:48:22 -1672.034283 0.6599 MDMin: 32 16:48:23 -1672.034487 0.4579 MDMin: 33 16:48:23 -1672.034630 0.4397 MDMin: 34 16:48:24 -1672.028946 0.3976 MDMin: 35 16:48:25 -1672.034240 0.7158 MDMin: 36 16:48:25 -1672.035412 0.4719 MDMin: 37 16:48:26 -1672.035532 0.5870 MDMin: 38 16:48:27 -1672.035742 0.4826 MDMin: 39 16:48:27 -1672.035898 0.8662 MDMin: 40 16:48:28 -1672.036093 0.7018 MDMin: 41 16:48:29 -1672.036196 0.4600 MDMin: 42 16:48:30 -1672.036358 0.6861 MDMin: 43 16:48:31 -1672.036509 0.8381 MDMin: 44 16:48:32 -1672.036601 0.3538 MDMin: 45 16:48:33 -1672.036692 0.3411 MDMin: 46 16:48:34 -1672.035849 0.8880 MDMin: 47 16:48:34 -1672.036988 0.2054 MDMin: 48 16:48:35 -1672.036874 0.5741 MDMin: 49 16:48:36 -1672.037433 0.4506 MDMin: 50 16:48:37 -1672.034131 0.8740 MDMin: 51 16:48:38 -1672.037717 0.6747 MDMin: 52 16:48:38 -1672.036535 0.8673 MDMin: 53 16:48:40 -1672.037915 0.4470 MDMin: 54 16:48:40 -1672.038021 0.7929 MDMin: 55 16:48:41 -1672.038081 0.4418 MDMin: 56 16:48:42 -1672.038140 0.3483 MDMin: 57 16:48:42 -1672.038221 0.5224 MDMin: 58 16:48:43 -1672.038295 0.4980 MDMin: 59 16:48:44 -1672.038349 0.4415 MDMin: 60 16:48:45 -1672.038441 0.8525 MDMin: 61 16:48:45 -1672.038496 0.4425 MDMin: 62 16:48:46 -1672.038546 0.4983 MDMin: 63 16:48:47 -1672.038598 0.4454 MDMin: 64 16:48:47 -1672.038654 0.7540 MDMin: 65 16:48:47 -1672.038714 0.4479 MDMin: 66 16:48:47 -1672.038759 0.3741 MDMin: 67 16:48:48 -1672.034646 0.7621 MDMin: 68 16:48:48 -1672.038921 0.5838 MDMin: 69 16:48:48 -1672.036922 0.5645 MDMin: 70 16:48:49 -1672.039052 0.4339 MDMin: 71 16:48:50 -1672.035921 0.8162 MDMin: 72 16:48:51 -1672.039205 0.5640 MDMin: 73 16:48:51 -1672.038293 0.8058 MDMin: 74 16:48:52 -1672.039312 0.4269 MDMin: 75 16:48:52 -1672.039370 0.7875 MDMin: 76 16:48:53 -1672.039403 0.4244 MDMin: 77 16:48:54 -1672.039436 0.2818 MDMin: 78 16:48:55 -1672.039467 0.4204 MDMin: 79 16:48:55 -1672.039511 0.7695 MDMin: 80 16:48:56 -1672.039548 0.4312 MDMin: 81 16:48:57 -1672.039577 0.3850 MDMin: 82 16:48:58 -1672.031716 0.5746 MDMin: 83 16:48:59 -1672.039686 0.7676 MDMin: 84 16:49:00 -1672.037429 0.5529 MDMin: 85 16:49:00 -1672.039768 0.4189 MDMin: 86 16:49:01 -1672.036919 0.7562 MDMin: 87 16:49:02 -1672.039869 0.4395 MDMin: 88 16:49:03 -1672.039169 0.7879 MDMin: 89 16:49:04 -1672.039938 0.4171 MDMin: 90 16:49:05 -1672.031045 0.4077 MDMin: 91 16:49:05 -1672.036324 0.6242 MDMin: 92 16:49:06 -1672.040070 0.4450 MDMin: 93 16:49:07 -1672.040091 0.4823 MDMin: 94 16:49:08 -1672.040129 0.7234 MDMin: 95 16:49:08 -1672.040148 0.4364 MDMin: 96 16:49:09 -1672.040182 0.7237 MDMin: 97 16:49:10 -1672.040200 0.4333 MDMin: 98 16:49:10 -1672.040218 0.5712 MDMin: 99 16:49:11 -1672.040239 0.4406 MDMin: 100 16:49:12 -1672.040255 0.4158 MDMin: 101 16:49:12 -1672.040273 0.4314 MDMin: 102 16:49:14 -1672.040293 0.6352 MDMin: 103 16:49:15 -1672.040312 0.4386 MDMin: 104 16:49:15 -1672.040328 0.2814 MDMin: 105 16:49:16 -1672.040343 0.4317 MDMin: 106 16:49:17 -1672.040364 0.6423 MDMin: 107 16:49:18 -1672.040381 0.4989 MDMin: 108 16:49:18 -1672.040396 0.4039 MDMin: 109 16:49:19 -1672.040411 0.4302 MDMin: 110 16:49:20 -1672.040427 0.5935 MDMin: 111 16:49:20 -1672.040444 0.5936 MDMin: 112 16:49:21 -1672.040457 0.4031 MDMin: 113 16:49:22 -1672.040470 0.2719 MDMin: 114 16:49:22 -1672.040485 0.4964 MDMin: 115 16:49:23 -1672.040504 0.7417 MDMin: 116 16:49:24 -1672.040516 0.4021 MDMin: 117 16:49:25 -1672.040534 0.6269 MDMin: 118 16:49:26 -1672.040548 0.4344 MDMin: 119 16:49:27 -1672.040560 0.2862 MDMin: 120 16:49:28 -1672.037098 0.7410 MDMin: 121 16:49:29 -1672.040604 0.4743 MDMin: 122 16:49:30 -1672.039756 0.5427 MDMin: 123 16:49:30 -1672.040637 0.4147 MDMin: 124 16:49:31 -1672.032976 0.5719 MDMin: 125 16:49:32 -1672.040678 0.7169 MDMin: 126 16:49:32 -1672.029884 0.5921 MDMin: 127 16:49:33 -1672.037395 0.5362 MDMin: 128 16:49:34 -1672.040742 0.6462 MDMin: 129 16:49:34 -1672.040751 0.3998 MDMin: 130 16:49:35 -1672.040760 0.2688 MDMin: 131 16:49:36 -1672.040769 0.3978 MDMin: 132 16:49:37 -1672.040781 0.7707 MDMin: 133 16:49:38 -1672.040791 0.4132 MDMin: 134 16:49:38 -1672.040799 0.2726 MDMin: 135 16:49:39 -1672.034671 0.6824 MDMin: 136 16:49:40 -1672.040832 0.6211 MDMin: 137 16:49:40 -1672.033378 0.5533 MDMin: 138 16:49:41 -1672.040511 0.4980 MDMin: 139 16:49:42 -1672.032820 0.9919 MDMin: 140 16:49:43 -1672.040886 0.6920 MDMin: 141 16:49:44 -1672.039476 0.7309 MDMin: 142 16:49:45 -1672.040907 0.4106 MDMin: 143 16:49:45 -1672.040919 0.6482 MDMin: 144 16:49:46 -1672.040925 0.4176 MDMin: 145 16:49:47 -1672.040931 0.2773 MDMin: 146 16:49:47 -1672.040940 0.4308 MDMin: 147 16:49:48 -1672.040948 0.5755 MDMin: 148 16:49:49 -1672.040954 0.4111 MDMin: 149 16:49:49 -1672.040964 0.8137 MDMin: 150 16:49:50 -1672.040970 0.4135 MDMin: 151 16:49:50 -1672.040975 0.3460 MDMin: 152 16:49:51 -1672.031004 0.6061 MDMin: 153 16:49:52 -1672.040997 0.7957 MDMin: 154 16:49:52 -1672.037305 0.7169 MDMin: 155 16:49:53 -1672.041013 0.4008 MDMin: 156 16:49:54 -1672.041021 0.7122 MDMin: 157 16:49:55 -1672.041028 0.7570 MDMin: 158 16:49:55 -1672.041033 0.4050 MDMin: 159 16:49:56 -1672.041041 0.6904 MDMin: 160 16:49:57 -1672.041045 0.4067 MDMin: 161 16:49:58 -1672.041050 0.2777 MDMin: 162 16:49:59 -1672.041054 0.4012 MDMin: 163 16:50:00 -1672.041060 0.6519 MDMin: 164 16:50:01 -1672.041065 0.7469 MDMin: 165 16:50:02 -1672.041069 0.3692 MDMin: 166 16:50:03 -1672.041075 0.6966 MDMin: 167 16:50:04 -1672.041079 0.4123 MDMin: 168 16:50:05 -1672.041083 0.4722 MDMin: 169 16:50:06 -1672.041088 0.3625 MDMin: 170 16:50:06 -1672.041092 0.3480 MDMin: 171 16:50:06 -1672.037250 0.8328 MDMin: 172 16:50:07 -1672.041104 0.3995 MDMin: 173 16:50:07 -1672.041108 0.6876 MDMin: 174 16:50:08 -1672.041113 0.7057 MDMin: 175 16:50:09 -1672.041116 0.3964 MDMin: 176 16:50:10 -1672.041122 0.7190 MDMin: 177 16:50:11 -1672.041125 0.4043 MDMin: 178 16:50:11 -1672.041128 0.4831 MDMin: 179 16:50:12 -1672.041133 0.6762 MDMin: 180 16:50:13 -1672.041137 0.3942 MDMin: 181 16:50:14 -1672.041142 0.7264 MDMin: 182 16:50:14 -1672.041144 0.3996 MDMin: 183 16:50:15 -1672.041147 0.4920 MDMin: 184 16:50:16 -1672.041151 0.4065 MDMin: 185 16:50:17 -1672.041153 0.0606 MDMin: 186 16:50:18 -1672.041156 0.1719 MDMin: 187 16:50:18 -1672.041161 0.5226 MDMin: 188 16:50:19 -1672.041165 0.3919 MDMin: 189 16:50:20 -1672.041167 0.6265 MDMin: 190 16:50:21 -1672.040767 0.7440 MDMin: 191 16:50:22 -1672.041175 0.4937 MDMin: 192 16:50:23 -1672.041178 0.5492 MDMin: 193 16:50:24 -1672.041181 0.3982 MDMin: 194 16:50:25 -1672.041184 0.1831 MDMin: 195 16:50:26 -1672.041186 0.3840 MDMin: 196 16:50:27 -1672.041190 0.7606 MDMin: 197 16:50:28 -1672.041193 0.7617 MDMin: 198 16:50:28 -1672.041195 0.3793 MDMin: 199 16:50:29 -1672.041198 0.7564 MDMin: 200 16:50:30 -1672.041201 0.3909 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1672.038489 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5832241881319078 Migration Energy: 0.5933265182006835 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:50:35 -2892.281208 0.9574 MDMin: 1 16:50:35 -2892.367643 1.2626 MDMin: 2 16:50:36 -2892.484154 0.6154 MDMin: 3 16:50:38 -2892.541163 1.0402 MDMin: 4 16:50:39 -2892.541484 0.5588 MDMin: 5 16:50:40 -2892.555347 0.4286 MDMin: 6 16:50:40 -2892.560933 0.8724 MDMin: 7 16:50:41 -2892.563421 0.9801 MDMin: 8 16:50:42 -2892.564409 0.4428 MDMin: 9 16:50:43 -2892.565979 0.7075 MDMin: 10 16:50:44 -2892.567128 1.0865 MDMin: 11 16:50:44 -2892.567821 0.4331 MDMin: 12 16:50:45 -2892.568778 0.8246 MDMin: 13 16:50:46 -2892.569510 0.9334 MDMin: 14 16:50:47 -2892.569969 0.4375 MDMin: 15 16:50:48 -2892.570705 0.8110 MDMin: 16 16:50:49 -2892.571179 0.4708 MDMin: 17 16:50:49 -2892.571545 0.3157 MDMin: 18 16:50:50 -2892.572059 0.5783 MDMin: 19 16:50:51 -2892.572495 0.3857 MDMin: 20 16:50:52 -2892.572854 0.7722 MDMin: 21 16:50:53 -2892.573293 0.8860 MDMin: 22 16:50:54 -2892.573526 0.4494 MDMin: 23 16:50:56 -2892.573959 0.7713 MDMin: 24 16:50:56 -2892.574166 0.4457 MDMin: 25 16:50:57 -2892.574366 0.4598 MDMin: 26 16:50:58 -2892.574675 0.5138 MDMin: 27 16:50:59 -2892.574927 0.3335 MDMin: 28 16:51:00 -2892.575104 0.4389 MDMin: 29 16:51:01 -2892.575375 0.9895 MDMin: 30 16:51:02 -2892.575659 0.5314 MDMin: 31 16:51:02 -2892.575978 0.6701 MDMin: 32 16:51:02 -2892.576123 0.4569 MDMin: 33 16:51:03 -2892.576420 0.7965 MDMin: 34 16:51:04 -2892.576554 0.4498 MDMin: 35 16:51:05 -2892.576686 0.6468 MDMin: 36 16:51:06 -2892.576910 0.9410 MDMin: 37 16:51:07 -2892.577041 0.4540 MDMin: 38 16:51:07 -2892.577253 0.7288 MDMin: 39 16:51:08 -2892.577367 0.4530 MDMin: 40 16:51:09 -2892.577479 0.5872 MDMin: 41 16:51:10 -2892.577625 0.4650 MDMin: 42 16:51:11 -2892.577730 0.1956 MDMin: 43 16:51:12 -2892.578078 0.7143 MDMin: 44 16:51:13 -2892.578193 0.4575 MDMin: 45 16:51:14 -2892.578285 0.5257 MDMin: 46 16:51:15 -2892.578403 0.7845 MDMin: 47 16:51:16 -2892.578512 0.3569 MDMin: 48 16:51:16 -2892.578598 0.4522 MDMin: 49 16:51:17 -2892.578766 0.9041 MDMin: 50 16:51:18 -2892.578848 0.3540 MDMin: 51 16:51:19 -2892.578947 0.4553 MDMin: 52 16:51:19 -2892.579061 0.7042 MDMin: 53 16:51:20 -2892.579145 0.4601 MDMin: 54 16:51:21 -2892.579218 0.3533 MDMin: 55 16:51:22 -2892.579290 0.4545 MDMin: 56 16:51:22 -2892.579371 0.6145 MDMin: 57 16:51:23 -2892.579455 0.6656 MDMin: 58 16:51:24 -2892.579527 0.3566 MDMin: 59 16:51:24 -2892.579592 0.4475 MDMin: 60 16:51:25 -2892.576426 0.8964 MDMin: 61 16:51:26 -2892.579795 0.6521 MDMin: 62 16:51:26 -2892.578121 0.9019 MDMin: 63 16:51:26 -2892.579976 0.4541 MDMin: 64 16:51:27 -2892.580077 0.7664 MDMin: 65 16:51:28 -2892.580132 0.4472 MDMin: 66 16:51:29 -2892.580186 0.3692 MDMin: 67 16:51:30 -2892.580287 0.8887 MDMin: 68 16:51:31 -2892.580343 0.3655 MDMin: 69 16:51:32 -2892.580401 0.5296 MDMin: 70 16:51:33 -2892.580464 0.4509 MDMin: 71 16:51:33 -2892.580513 0.3411 MDMin: 72 16:51:34 -2892.580565 0.3610 MDMin: 73 16:51:35 -2892.580617 0.4214 MDMin: 74 16:51:36 -2892.580671 0.3631 MDMin: 75 16:51:37 -2892.580716 0.2737 MDMin: 76 16:51:37 -2892.580786 0.4450 MDMin: 77 16:51:39 -2892.580837 0.4260 MDMin: 78 16:51:40 -2892.580890 0.4442 MDMin: 79 16:51:41 -2892.580931 0.2104 MDMin: 80 16:51:42 -2892.580997 0.6050 MDMin: 81 16:51:42 -2892.581055 0.6722 MDMin: 82 16:51:43 -2892.581095 0.4405 MDMin: 83 16:51:43 -2892.581154 0.6792 MDMin: 84 16:51:44 -2892.581195 0.4429 MDMin: 85 16:51:44 -2892.581232 0.3500 MDMin: 86 16:51:45 -2892.581306 0.8697 MDMin: 87 16:51:45 -2892.581344 0.3630 MDMin: 88 16:51:46 -2892.581378 0.3294 MDMin: 89 16:51:47 -2892.581414 0.3615 MDMin: 90 16:51:48 -2892.581452 0.5107 MDMin: 91 16:51:48 -2892.581494 0.4324 MDMin: 92 16:51:49 -2892.581527 0.5369 MDMin: 93 16:51:51 -2892.581582 0.8691 MDMin: 94 16:51:51 -2892.581614 0.4316 MDMin: 95 16:51:52 -2892.581664 0.7154 MDMin: 96 16:51:52 -2892.581696 0.4347 MDMin: 97 16:51:53 -2892.581726 0.3569 MDMin: 98 16:51:54 -2892.581780 0.8593 MDMin: 99 16:51:54 -2892.581810 0.4240 MDMin: 100 16:51:55 -2892.581854 0.7689 MDMin: 101 16:51:55 -2892.581885 0.4322 MDMin: 102 16:51:56 -2892.581912 0.5389 MDMin: 103 16:51:56 -2892.581958 0.8525 MDMin: 104 16:51:57 -2892.581984 0.4310 MDMin: 105 16:51:58 -2892.582025 0.7179 MDMin: 106 16:51:58 -2892.582052 0.4333 MDMin: 107 16:51:59 -2892.582076 0.3587 MDMin: 108 16:51:59 -2892.582121 0.8400 MDMin: 109 16:52:00 -2892.582145 0.4232 MDMin: 110 16:52:00 -2892.582183 0.8112 MDMin: 111 16:52:01 -2892.582209 0.4312 MDMin: 112 16:52:02 -2892.582231 0.5100 MDMin: 113 16:52:02 -2892.582270 0.8402 MDMin: 114 16:52:03 -2892.582291 0.4285 MDMin: 115 16:52:04 -2892.582326 0.7608 MDMin: 116 16:52:05 -2892.582348 0.4322 MDMin: 117 16:52:05 -2892.582369 0.3642 MDMin: 118 16:52:06 -2892.581824 0.8771 MDMin: 119 16:52:06 -2892.582426 0.4203 MDMin: 120 16:52:07 -2892.580861 0.8068 MDMin: 121 16:52:08 -2892.582484 0.3901 MDMin: 122 16:52:08 -2892.582503 0.1555 MDMin: 123 16:52:09 -2892.582520 0.3783 MDMin: 124 16:52:09 -2892.582549 0.8046 MDMin: 125 16:52:10 -2892.582572 0.4814 MDMin: 126 16:52:10 -2892.582589 0.4349 MDMin: 127 16:52:11 -2892.582620 0.8046 MDMin: 128 16:52:12 -2892.582637 0.4318 MDMin: 129 16:52:12 -2892.582654 0.5027 MDMin: 130 16:52:13 -2892.582672 0.4364 MDMin: 131 16:52:14 -2892.582688 0.1896 MDMin: 132 16:52:14 -2892.582704 0.4249 MDMin: 133 16:52:15 -2892.582728 0.8015 MDMin: 134 16:52:16 -2892.582747 0.4333 MDMin: 135 16:52:17 -2892.582761 0.3991 MDMin: 136 16:52:17 -2892.582786 0.7390 MDMin: 137 16:52:18 -2892.582803 0.3926 MDMin: 138 16:52:18 -2892.582818 0.3749 MDMin: 139 16:52:19 -2892.573625 0.6067 MDMin: 140 16:52:20 -2892.582872 0.7782 MDMin: 141 16:52:21 -2892.577671 0.5394 MDMin: 142 16:52:22 -2892.582915 0.4252 MDMin: 143 16:52:22 -2892.576170 0.7591 MDMin: 144 16:52:24 -2892.582969 0.6589 MDMin: 145 16:52:25 -2892.578423 0.7735 MDMin: 146 16:52:25 -2892.583007 0.4243 MDMin: 147 16:52:26 -2892.583027 0.6627 MDMin: 148 16:52:26 -2892.583039 0.4108 MDMin: 149 16:52:27 -2892.583051 0.3996 MDMin: 150 16:52:28 -2892.583063 0.4131 MDMin: 151 16:52:28 -2892.583074 0.3293 MDMin: 152 16:52:29 -2892.583086 0.5255 MDMin: 153 16:52:30 -2892.583102 0.6340 MDMin: 154 16:52:30 -2892.583112 0.4150 MDMin: 155 16:52:31 -2892.583129 0.7834 MDMin: 156 16:52:32 -2892.583141 0.4185 MDMin: 157 16:52:33 -2892.583151 0.3648 MDMin: 158 16:52:33 -2892.572763 0.5694 MDMin: 159 16:52:34 -2892.583191 0.7765 MDMin: 160 16:52:34 -2892.576154 0.5441 MDMin: 161 16:52:35 -2892.583105 0.4895 MDMin: 162 16:52:35 -2892.573923 0.7435 MDMin: 163 16:52:36 -2892.583236 0.7660 MDMin: 164 16:52:36 -2892.581927 0.7401 MDMin: 165 16:52:37 -2892.583291 0.4300 MDMin: 166 16:52:37 -2892.583307 0.6788 MDMin: 167 16:52:38 -2892.583315 0.4240 MDMin: 168 16:52:38 -2892.583324 0.4349 MDMin: 169 16:52:39 -2892.583335 0.4291 MDMin: 170 16:52:40 -2892.583344 0.3480 MDMin: 171 16:52:41 -2892.583352 0.4126 MDMin: 172 16:52:42 -2892.583365 0.6936 MDMin: 173 16:52:43 -2892.583374 0.6915 MDMin: 174 16:52:43 -2892.583383 0.4527 MDMin: 175 16:52:44 -2892.583391 0.4207 MDMin: 176 16:52:44 -2892.583404 0.8223 MDMin: 177 16:52:45 -2892.583412 0.4227 MDMin: 178 16:52:45 -2892.583420 0.3377 MDMin: 179 16:52:46 -2892.583169 0.9133 MDMin: 180 16:52:46 -2892.583442 0.3577 MDMin: 181 16:52:47 -2892.583449 0.4330 MDMin: 182 16:52:47 -2892.583458 0.3668 MDMin: 183 16:52:48 -2892.583465 0.4076 MDMin: 184 16:52:48 -2892.581787 0.7530 MDMin: 185 16:52:49 -2892.583486 0.4203 MDMin: 186 16:52:50 -2892.583492 0.5505 MDMin: 187 16:52:50 -2892.582865 0.7938 MDMin: 188 16:52:51 -2892.583510 0.4138 MDMin: 189 16:52:52 -2892.583520 0.6623 MDMin: 190 16:52:52 -2892.583527 0.4138 MDMin: 191 16:52:53 -2892.583533 0.3005 MDMin: 192 16:52:54 -2892.583539 0.4071 MDMin: 193 16:52:54 -2892.583547 0.6367 MDMin: 194 16:52:55 -2892.583554 0.7029 MDMin: 195 16:52:56 -2892.583560 0.3611 MDMin: 196 16:52:56 -2892.583566 0.3819 MDMin: 197 16:52:57 -2892.581127 0.8836 MDMin: 198 16:52:58 -2892.583583 0.4058 MDMin: 199 16:52:58 -2892.583593 0.8170 MDMin: 200 16:52:59 -2892.583599 0.4100 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2892.581110 Iterations: 15 Function evaluations: 30 Formation Energy: 0.5832275385091634 Migration Energy: 0.5923347703414947 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5953347612148718, 0.5833606099187136] [5, 0.5933265182006835, 0.5832241881319078] [6, 0.5923347703414947, 0.5832275385091634] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.5953347612148718, 0.5933265182006835] Fitting Results: (array([0.59121951, 0.26337613]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5933265182006835, 0.5923347703414947] Fitting Results: (array([0.59097248, 0.29425486]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5953347612148718, 0.5933265182006835, 0.5923347703414947] Fitting Results: (array([0.59111086, 0.27122853]), array([3.30743175e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.5833606099187136, 0.5832241881319078] Fitting Results: (array([0.58308106, 0.01789138]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5832241881319078, 0.5832275385091634] Fitting Results: (array([ 0.58323214, -0.00099407]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.5833606099187136, 0.5832241881319078, 0.5832275385091634] Fitting Results: (array([0.58314751, 0.01308885]), array([1.23716266e-09]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5909724793261256, 0.00013838337880500706] Vacancy Formation Energy: [0.5832321406757235, 8.46353678769507e-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" 0.5909724793261256 "source-unit" "eV" "source-std-uncert-value" 0.00013838337880500706 } "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" [ "fcc" ] } "host-a" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-c" { "source-value" 4.049985826015473 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.5832321406757235 "source-unit" "eV" "source-std-uncert-value" 8.46353678769507e-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" [ "fcc" ] } "host-a" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "host-c" { "source-value" 4.049985826015473 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.412545410330084 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.049985826015473 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.049985826015473 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]