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 Sim_LAMMPS_MEAM_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 fcc [4.0469995588064185] 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 16:44:26 -853.464875 1.9711 MDMin: 1 16:44:28 -853.777561 1.5457 MDMin: 2 16:44:28 -854.262531 0.6116 MDMin: 3 16:44:29 -854.474393 0.1781 MDMin: 4 16:44:30 -854.515259 0.1682 MDMin: 5 16:44:31 -854.529280 0.1103 MDMin: 6 16:44:33 -854.535741 0.1042 MDMin: 7 16:44:35 -854.540476 0.0894 MDMin: 8 16:44:36 -854.543553 0.0907 MDMin: 9 16:44:38 -854.545207 0.0578 MDMin: 10 16:44:40 -854.546724 0.0523 MDMin: 11 16:44:41 -854.548303 0.0527 MDMin: 12 16:44:42 -854.549647 0.0564 MDMin: 13 16:44:43 -854.550486 0.0435 MDMin: 14 16:44:45 -854.551164 0.0371 MDMin: 15 16:44:46 -854.551932 0.0330 MDMin: 16 16:44:48 -854.552719 0.0344 MDMin: 17 16:44:48 -854.553301 0.0380 MDMin: 18 16:44:49 -854.553649 0.0258 MDMin: 19 16:44:50 -854.554038 0.0228 MDMin: 20 16:44:51 -854.554497 0.0223 MDMin: 21 16:44:53 -854.554926 0.0230 MDMin: 22 16:44:54 -854.555180 0.0203 MDMin: 23 16:44:56 -854.555352 0.0163 MDMin: 24 16:44:58 -854.555580 0.0152 MDMin: 25 16:44:59 -854.555854 0.0144 MDMin: 26 16:45:01 -854.556104 0.0176 MDMin: 27 16:45:03 -854.556222 0.0130 MDMin: 28 16:45:03 -854.556303 0.0112 MDMin: 29 16:45:05 -854.556423 0.0105 MDMin: 30 16:45:07 -854.556574 0.0096 MDMin: 31 16:45:08 -854.556729 0.0102 MDMin: 32 16:45:10 -854.556812 0.0130 MDMin: 33 16:45:11 -854.556833 0.0080 MDMin: 34 16:45:12 -854.556887 0.0078 MDMin: 35 16:45:14 -854.556946 0.0071 MDMin: 36 16:45:17 -854.557003 0.0073 MDMin: 37 16:45:20 -854.557042 0.0067 MDMin: 38 16:45:23 -854.557068 0.0066 MDMin: 39 16:45:26 -854.557099 0.0060 MDMin: 40 16:45:31 -854.557136 0.0061 MDMin: 41 16:45:35 -854.557169 0.0058 MDMin: 42 16:45:42 -854.557189 0.0058 MDMin: 43 16:45:49 -854.557203 0.0058 MDMin: 44 16:45:55 -854.557221 0.0059 MDMin: 45 16:45:59 -854.557244 0.0059 MDMin: 46 16:46:02 -854.557265 0.0059 MDMin: 47 16:46:08 -854.557277 0.0059 MDMin: 48 16:46:11 -854.557284 0.0059 MDMin: 49 16:46:13 -854.557294 0.0060 MDMin: 50 16:46:14 -854.557308 0.0060 MDMin: 51 16:46:17 -854.557323 0.0060 MDMin: 52 16:46:20 -854.557338 0.0060 MDMin: 53 16:46:23 -854.557343 0.0060 MDMin: 54 16:46:27 -854.557345 0.0060 MDMin: 55 16:46:32 -854.557350 0.0060 MDMin: 56 16:46:37 -854.557357 0.0060 MDMin: 57 16:46:42 -854.557366 0.0060 MDMin: 58 16:46:43 -854.557373 0.0060 MDMin: 59 16:46:48 -854.557376 0.0060 MDMin: 60 16:46:52 -854.557379 0.0060 MDMin: 61 16:46:57 -854.557384 0.0060 MDMin: 62 16:47:02 -854.557390 0.0060 MDMin: 63 16:47:07 -854.557396 0.0060 MDMin: 64 16:47:13 -854.557401 0.0060 MDMin: 65 16:47:17 -854.557403 0.0060 MDMin: 66 16:47:21 -854.557407 0.0060 MDMin: 67 16:47:26 -854.557413 0.0059 MDMin: 68 16:47:27 -854.557421 0.0059 MDMin: 69 16:47:28 -854.557431 0.0059 MDMin: 70 16:47:33 -854.557441 0.0059 MDMin: 71 16:47:38 -854.557444 0.0060 MDMin: 72 16:47:42 -854.557450 0.0060 MDMin: 73 16:47:47 -854.557458 0.0060 MDMin: 74 16:47:51 -854.557470 0.0060 MDMin: 75 16:47:57 -854.557486 0.0060 MDMin: 76 16:48:01 -854.557504 0.0060 MDMin: 77 16:48:05 -854.557511 0.0060 MDMin: 78 16:48:09 -854.557517 0.0060 MDMin: 79 16:48:14 -854.557528 0.0060 MDMin: 80 16:48:17 -854.557545 0.0060 MDMin: 81 16:48:19 -854.557567 0.0060 MDMin: 82 16:48:23 -854.557594 0.0060 MDMin: 83 16:48:27 -854.557612 0.0060 MDMin: 84 16:48:30 -854.557620 0.0060 MDMin: 85 16:48:34 -854.557637 0.0061 MDMin: 86 16:48:38 -854.557639 0.0382 MDMin: 87 16:48:40 -854.557618 0.0337 MDMin: 88 16:48:42 -854.557555 0.0292 MDMin: 89 16:48:44 -854.557445 0.0256 MDMin: 90 16:48:45 -854.557294 0.0228 MDMin: 91 16:48:47 -854.557145 0.0212 MDMin: 92 16:48:49 -854.557093 0.0207 MDMin: 93 16:48:52 -854.557054 0.0204 MDMin: 94 16:48:53 -854.556989 0.0199 MDMin: 95 16:48:55 -854.556901 0.0192 MDMin: 96 16:48:56 -854.556795 0.0184 MDMin: 97 16:48:57 -854.556693 0.0176 MDMin: 98 16:48:59 -854.556648 0.0173 MDMin: 99 16:49:01 -854.556628 0.0171 MDMin: 100 16:49:02 -854.556587 0.0168 MDMin: 101 16:49:03 -854.556530 0.0163 MDMin: 102 16:49:04 -854.556464 0.0157 MDMin: 103 16:49:05 -854.556406 0.0152 MDMin: 104 16:49:10 -854.556383 0.0149 MDMin: 105 16:49:14 -854.556364 0.0147 MDMin: 106 16:49:19 -854.556336 0.0143 MDMin: 107 16:49:22 -854.556299 0.0138 MDMin: 108 16:49:26 -854.556261 0.0133 MDMin: 109 16:49:29 -854.556237 0.0128 MDMin: 110 16:49:31 -854.556228 0.0127 MDMin: 111 16:49:33 -854.556213 0.0123 MDMin: 112 16:49:35 -854.556193 0.0119 MDMin: 113 16:49:37 -854.556171 0.0112 MDMin: 114 16:49:39 -854.556152 0.0105 MDMin: 115 16:49:40 -854.556141 0.0097 MDMin: 116 16:49:44 -854.556140 0.0095 MDMin: 117 16:49:47 -854.556140 0.0093 MDMin: 118 16:49:50 -854.556141 0.0090 MDMin: 119 16:49:53 -854.556145 0.0086 MDMin: 120 16:49:56 -854.556153 0.0083 MDMin: 121 16:49:59 -854.556168 0.0083 MDMin: 122 16:50:01 -854.556183 0.0082 MDMin: 123 16:50:03 -854.556187 0.0082 MDMin: 124 16:50:04 -854.556198 0.0082 MDMin: 125 16:50:06 -854.556210 0.0081 MDMin: 126 16:50:08 -854.556226 0.0081 MDMin: 127 16:50:09 -854.556245 0.0080 MDMin: 128 16:50:11 -854.556263 0.0080 MDMin: 129 16:50:14 -854.556278 0.0079 MDMin: 130 16:50:17 -854.556296 0.0079 MDMin: 131 16:50:20 -854.556318 0.0078 MDMin: 132 16:50:24 -854.556343 0.0078 MDMin: 133 16:50:27 -854.556366 0.0077 MDMin: 134 16:50:29 -854.556385 0.0077 MDMin: 135 16:50:30 -854.556407 0.0076 MDMin: 136 16:50:31 -854.556435 0.0076 MDMin: 137 16:50:32 -854.556466 0.0075 MDMin: 138 16:50:33 -854.556495 0.0074 MDMin: 139 16:50:35 -854.556517 0.0074 MDMin: 140 16:50:37 -854.556542 0.0073 MDMin: 141 16:50:38 -854.556575 0.0073 MDMin: 142 16:50:40 -854.556613 0.0072 MDMin: 143 16:50:41 -854.556646 0.0072 MDMin: 144 16:50:42 -854.556671 0.0071 MDMin: 145 16:50:44 -854.556558 0.0559 MDMin: 146 16:50:46 -854.556551 0.0529 MDMin: 147 16:50:49 -854.556520 0.0476 MDMin: 148 16:50:52 -854.556449 0.0414 MDMin: 149 16:50:54 -854.556331 0.0350 MDMin: 150 16:50:56 -854.556167 0.0286 MDMin: 151 16:50:59 -854.555981 0.0232 MDMin: 152 16:51:01 -854.555882 0.0207 MDMin: 153 16:51:02 -854.555870 0.0204 MDMin: 154 16:51:03 -854.555828 0.0194 MDMin: 155 16:51:05 -854.555789 0.0185 MDMin: 156 16:51:06 -854.555734 0.0171 MDMin: 157 16:51:09 -854.555664 0.0154 MDMin: 158 16:51:11 -854.555594 0.0137 MDMin: 159 16:51:12 -854.555554 0.0128 MDMin: 160 16:51:15 -854.555538 0.0124 MDMin: 161 16:51:18 -854.555507 0.0116 MDMin: 162 16:51:21 -854.555465 0.0109 MDMin: 163 16:51:22 -854.555390 0.0360 MDMin: 164 16:51:24 -854.555365 0.0321 MDMin: 165 16:51:25 -854.555307 0.0261 MDMin: 166 16:51:26 -854.555207 0.0200 MDMin: 167 16:51:27 -854.555068 0.0149 MDMin: 168 16:51:29 -854.554903 0.0116 MDMin: 169 16:51:29 -854.554761 0.0112 MDMin: 170 16:51:30 -854.554733 0.0111 MDMin: 171 16:51:31 -854.554700 0.0110 MDMin: 172 16:51:32 -854.554652 0.0109 MDMin: 173 16:51:35 -854.554591 0.0107 MDMin: 174 16:51:38 -854.554433 0.0374 MDMin: 175 16:51:40 -854.554433 0.0354 MDMin: 176 16:51:41 -854.554425 0.0304 MDMin: 177 16:51:42 -854.554399 0.0244 MDMin: 178 16:51:43 -854.554349 0.0189 MDMin: 179 16:51:43 -854.554288 0.0150 MDMin: 180 16:51:44 -854.554247 0.0211 MDMin: 181 16:51:45 -854.554240 0.0200 MDMin: 182 16:51:46 -854.554216 0.0169 MDMin: 183 16:51:47 -854.554170 0.0139 MDMin: 184 16:51:48 -854.554077 0.0256 MDMin: 185 16:51:49 -854.554074 0.0244 MDMin: 186 16:51:50 -854.554060 0.0211 MDMin: 187 16:51:51 -854.553999 0.0166 MDMin: 188 16:51:52 -854.553991 0.0157 MDMin: 189 16:51:53 -854.553968 0.0144 MDMin: 190 16:51:55 -854.553913 0.0235 MDMin: 191 16:51:57 -854.553910 0.0225 MDMin: 192 16:51:59 -854.553881 0.0147 MDMin: 193 16:52:01 -854.553873 0.0144 MDMin: 194 16:52:03 -854.553843 0.0222 MDMin: 195 16:52:06 -854.553839 0.0140 MDMin: 196 16:52:08 -854.553826 0.0218 MDMin: 197 16:52:10 -854.553815 0.0143 MDMin: 198 16:52:12 -854.553807 0.0211 MDMin: 199 16:52:14 -854.553792 0.0145 MDMin: 200 16:52:16 -854.553785 0.0142 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 854.547203 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9076813695413648 Migration Energy: 0.5801156980664928 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:52:28 -1672.570922 1.9760 MDMin: 1 16:52:29 -1672.884993 1.5484 MDMin: 2 16:52:31 -1673.371236 0.6107 MDMin: 3 16:52:31 -1673.583042 0.1780 MDMin: 4 16:52:33 -1673.623812 0.1666 MDMin: 5 16:52:33 -1673.637734 0.1118 MDMin: 6 16:52:34 -1673.644291 0.1047 MDMin: 7 16:52:36 -1673.649204 0.0898 MDMin: 8 16:52:37 -1673.652482 0.0914 MDMin: 9 16:52:40 -1673.654292 0.0599 MDMin: 10 16:52:43 -1673.655920 0.0531 MDMin: 11 16:52:46 -1673.657614 0.0548 MDMin: 12 16:52:47 -1673.659081 0.0601 MDMin: 13 16:52:48 -1673.660029 0.0448 MDMin: 14 16:52:49 -1673.660787 0.0378 MDMin: 15 16:52:50 -1673.661642 0.0335 MDMin: 16 16:52:52 -1673.662535 0.0348 MDMin: 17 16:52:54 -1673.663235 0.0418 MDMin: 18 16:52:57 -1673.663666 0.0272 MDMin: 19 16:52:59 -1673.664111 0.0235 MDMin: 20 16:53:00 -1673.664635 0.0232 MDMin: 21 16:53:02 -1673.665149 0.0236 MDMin: 22 16:53:04 -1673.665497 0.0241 MDMin: 23 16:53:06 -1673.665715 0.0172 MDMin: 24 16:53:09 -1673.665986 0.0162 MDMin: 25 16:53:10 -1673.666315 0.0153 MDMin: 26 16:53:11 -1673.666632 0.0201 MDMin: 27 16:53:12 -1673.666815 0.0147 MDMin: 28 16:53:13 -1673.666922 0.0118 MDMin: 29 16:53:14 -1673.667079 0.0113 MDMin: 30 16:53:15 -1673.667283 0.0105 MDMin: 31 16:53:16 -1673.667502 0.0109 MDMin: 32 16:53:16 -1673.667646 0.0195 MDMin: 33 16:53:18 -1673.667685 0.0087 MDMin: 34 16:53:18 -1673.667771 0.0085 MDMin: 35 16:53:19 -1673.667876 0.0081 MDMin: 36 16:53:20 -1673.667979 0.0084 MDMin: 37 16:53:21 -1673.668039 0.0086 MDMin: 38 16:53:22 -1673.668073 0.0074 MDMin: 39 16:53:23 -1673.668124 0.0071 MDMin: 40 16:53:23 -1673.668191 0.0068 MDMin: 41 16:53:24 -1673.668266 0.0064 MDMin: 42 16:53:25 -1673.668324 0.0098 MDMin: 43 16:53:26 -1673.668340 0.0060 MDMin: 44 16:53:27 -1673.668369 0.0058 MDMin: 45 16:53:28 -1673.668408 0.0058 MDMin: 46 16:53:29 -1673.668454 0.0058 MDMin: 47 16:53:30 -1673.668497 0.0066 MDMin: 48 16:53:31 -1673.668512 0.0058 MDMin: 49 16:53:31 -1673.668518 0.0058 MDMin: 50 16:53:32 -1673.668531 0.0058 MDMin: 51 16:53:33 -1673.668548 0.0058 MDMin: 52 16:53:34 -1673.668569 0.0058 MDMin: 53 16:53:35 -1673.668586 0.0058 MDMin: 54 16:53:37 -1673.668594 0.0058 MDMin: 55 16:53:38 -1673.668603 0.0058 MDMin: 56 16:53:39 -1673.668614 0.0058 MDMin: 57 16:53:40 -1673.668628 0.0058 MDMin: 58 16:53:41 -1673.668641 0.0058 MDMin: 59 16:53:42 -1673.668648 0.0058 MDMin: 60 16:53:43 -1673.668653 0.0058 MDMin: 61 16:53:44 -1673.668661 0.0058 MDMin: 62 16:53:45 -1673.668671 0.0058 MDMin: 63 16:53:46 -1673.668683 0.0058 MDMin: 64 16:53:46 -1673.668691 0.0058 MDMin: 65 16:53:47 -1673.668695 0.0058 MDMin: 66 16:53:48 -1673.668701 0.0058 MDMin: 67 16:53:49 -1673.668710 0.0058 MDMin: 68 16:53:50 -1673.668722 0.0058 MDMin: 69 16:53:50 -1673.668736 0.0058 MDMin: 70 16:53:51 -1673.668745 0.0058 MDMin: 71 16:53:52 -1673.668748 0.0058 MDMin: 72 16:53:53 -1673.668754 0.0058 MDMin: 73 16:53:54 -1673.668762 0.0058 MDMin: 74 16:53:55 -1673.668771 0.0058 MDMin: 75 16:53:56 -1673.668780 0.0058 MDMin: 76 16:53:58 -1673.668787 0.0058 MDMin: 77 16:53:59 -1673.668795 0.0058 MDMin: 78 16:54:00 -1673.668803 0.0058 MDMin: 79 16:54:02 -1673.668814 0.0058 MDMin: 80 16:54:03 -1673.668825 0.0058 MDMin: 81 16:54:04 -1673.668835 0.0058 MDMin: 82 16:54:04 -1673.668844 0.0058 MDMin: 83 16:54:05 -1673.668854 0.0058 MDMin: 84 16:54:06 -1673.668867 0.0058 MDMin: 85 16:54:07 -1673.668881 0.0058 MDMin: 86 16:54:07 -1673.668894 0.0058 MDMin: 87 16:54:08 -1673.668906 0.0059 MDMin: 88 16:54:09 -1673.668918 0.0059 MDMin: 89 16:54:10 -1673.668834 0.0363 MDMin: 90 16:54:10 -1673.668823 0.0326 MDMin: 91 16:54:11 -1673.668779 0.0283 MDMin: 92 16:54:12 -1673.668695 0.0245 MDMin: 93 16:54:12 -1673.668574 0.0216 MDMin: 94 16:54:13 -1673.668462 0.0200 MDMin: 95 16:54:14 -1673.668421 0.0195 MDMin: 96 16:54:15 -1673.668364 0.0190 MDMin: 97 16:54:16 -1673.668284 0.0182 MDMin: 98 16:54:16 -1673.668185 0.0173 MDMin: 99 16:54:17 -1673.668087 0.0165 MDMin: 100 16:54:18 -1673.668031 0.0161 MDMin: 101 16:54:18 -1673.668002 0.0159 MDMin: 102 16:54:19 -1673.667955 0.0155 MDMin: 103 16:54:20 -1673.667890 0.0150 MDMin: 104 16:54:21 -1673.667812 0.0144 MDMin: 105 16:54:21 -1673.667732 0.0137 MDMin: 106 16:54:22 -1673.667686 0.0133 MDMin: 107 16:54:23 -1673.667676 0.0132 MDMin: 108 16:54:23 -1673.667649 0.0130 MDMin: 109 16:54:24 -1673.667620 0.0127 MDMin: 110 16:54:25 -1673.667590 0.0124 MDMin: 111 16:54:25 -1673.667564 0.0121 MDMin: 112 16:54:26 -1673.667546 0.0118 MDMin: 113 16:54:27 -1673.667529 0.0116 MDMin: 114 16:54:28 -1673.667512 0.0113 MDMin: 115 16:54:28 -1673.667494 0.0110 MDMin: 116 16:54:29 -1673.667479 0.0107 MDMin: 117 16:54:30 -1673.667469 0.0105 MDMin: 118 16:54:31 -1673.667461 0.0103 MDMin: 119 16:54:32 -1673.667454 0.0100 MDMin: 120 16:54:33 -1673.667447 0.0098 MDMin: 121 16:54:34 -1673.667442 0.0095 MDMin: 122 16:54:35 -1673.667440 0.0093 MDMin: 123 16:54:36 -1673.667440 0.0091 MDMin: 124 16:54:36 -1673.667441 0.0088 MDMin: 125 16:54:37 -1673.667443 0.0086 MDMin: 126 16:54:38 -1673.667448 0.0083 MDMin: 127 16:54:38 -1673.667454 0.0081 MDMin: 128 16:54:39 -1673.667460 0.0080 MDMin: 129 16:54:39 -1673.667467 0.0080 MDMin: 130 16:54:40 -1673.667478 0.0080 MDMin: 131 16:54:40 -1673.667491 0.0080 MDMin: 132 16:54:41 -1673.667504 0.0080 MDMin: 133 16:54:42 -1673.667515 0.0080 MDMin: 134 16:54:43 -1673.667529 0.0080 MDMin: 135 16:54:43 -1673.667546 0.0080 MDMin: 136 16:54:44 -1673.667568 0.0080 MDMin: 137 16:54:45 -1673.667588 0.0079 MDMin: 138 16:54:45 -1673.667604 0.0079 MDMin: 139 16:54:46 -1673.667621 0.0079 MDMin: 140 16:54:46 -1673.667645 0.0079 MDMin: 141 16:54:47 -1673.667673 0.0078 MDMin: 142 16:54:48 -1673.667701 0.0078 MDMin: 143 16:54:48 -1673.667721 0.0078 MDMin: 144 16:54:49 -1673.667742 0.0077 MDMin: 145 16:54:49 -1673.667770 0.0077 MDMin: 146 16:54:50 -1673.667804 0.0076 MDMin: 147 16:54:51 -1673.667839 0.0076 MDMin: 148 16:54:51 -1673.667865 0.0075 MDMin: 149 16:54:52 -1673.667888 0.0075 MDMin: 150 16:54:52 -1673.667919 0.0075 MDMin: 151 16:54:53 -1673.667957 0.0074 MDMin: 152 16:54:54 -1673.667999 0.0073 MDMin: 153 16:54:54 -1673.668032 0.0073 MDMin: 154 16:54:55 -1673.667979 0.0523 MDMin: 155 16:54:55 -1673.667976 0.0494 MDMin: 156 16:54:56 -1673.667954 0.0443 MDMin: 157 16:54:56 -1673.667897 0.0385 MDMin: 158 16:54:57 -1673.667798 0.0328 MDMin: 159 16:54:57 -1673.667657 0.0273 MDMin: 160 16:54:58 -1673.667495 0.0225 MDMin: 161 16:54:59 -1673.667400 0.0202 MDMin: 162 16:54:59 -1673.667389 0.0199 MDMin: 163 16:55:00 -1673.667352 0.0190 MDMin: 164 16:55:00 -1673.667316 0.0182 MDMin: 165 16:55:01 -1673.667264 0.0169 MDMin: 166 16:55:02 -1673.667202 0.0154 MDMin: 167 16:55:02 -1673.667140 0.0138 MDMin: 168 16:55:03 -1673.667106 0.0129 MDMin: 169 16:55:03 -1673.667089 0.0125 MDMin: 170 16:55:04 -1673.667061 0.0117 MDMin: 171 16:55:04 -1673.667026 0.0107 MDMin: 172 16:55:05 -1673.666807 0.0365 MDMin: 173 16:55:06 -1673.666781 0.0323 MDMin: 174 16:55:06 -1673.666722 0.0263 MDMin: 175 16:55:07 -1673.666625 0.0204 MDMin: 176 16:55:07 -1673.666494 0.0156 MDMin: 177 16:55:08 -1673.666369 0.0126 MDMin: 178 16:55:08 -1673.666335 0.0119 MDMin: 179 16:55:09 -1673.666291 0.0111 MDMin: 180 16:55:10 -1673.666228 0.0109 MDMin: 181 16:55:10 -1673.666151 0.0107 MDMin: 182 16:55:11 -1673.666073 0.0104 MDMin: 183 16:55:11 -1673.666030 0.0103 MDMin: 184 16:55:12 -1673.666013 0.0102 MDMin: 185 16:55:12 -1673.665981 0.0101 MDMin: 186 16:55:13 -1673.665897 0.0381 MDMin: 187 16:55:13 -1673.665897 0.0349 MDMin: 188 16:55:14 -1673.665886 0.0293 MDMin: 189 16:55:14 -1673.665855 0.0232 MDMin: 190 16:55:15 -1673.665798 0.0178 MDMin: 191 16:55:15 -1673.665661 0.0221 MDMin: 192 16:55:16 -1673.665655 0.0210 MDMin: 193 16:55:17 -1673.665633 0.0179 MDMin: 194 16:55:17 -1673.665589 0.0139 MDMin: 195 16:55:18 -1673.665522 0.0125 MDMin: 196 16:55:18 -1673.665394 0.0292 MDMin: 197 16:55:19 -1673.665393 0.0279 MDMin: 198 16:55:19 -1673.665383 0.0241 MDMin: 199 16:55:20 -1673.665358 0.0193 MDMin: 200 16:55:21 -1673.665271 0.0183 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1673.658679 Iterations: 14 Function evaluations: 28 Formation Energy: 0.90594590878095 Migration Energy: 0.5783741261034265 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:55:27 -2894.518674 1.9767 MDMin: 1 16:55:28 -2894.832967 1.5488 MDMin: 2 16:55:29 -2895.319389 0.6103 MDMin: 3 16:55:30 -2895.531178 0.1781 MDMin: 4 16:55:30 -2895.571940 0.1665 MDMin: 5 16:55:31 -2895.585851 0.1121 MDMin: 6 16:55:32 -2895.592422 0.1046 MDMin: 7 16:55:33 -2895.597374 0.0897 MDMin: 8 16:55:33 -2895.600705 0.0918 MDMin: 9 16:55:34 -2895.602555 0.0605 MDMin: 10 16:55:35 -2895.604209 0.0533 MDMin: 11 16:55:36 -2895.605938 0.0552 MDMin: 12 16:55:36 -2895.607452 0.0604 MDMin: 13 16:55:37 -2895.608446 0.0462 MDMin: 14 16:55:38 -2895.609234 0.0381 MDMin: 15 16:55:39 -2895.610123 0.0338 MDMin: 16 16:55:40 -2895.611059 0.0356 MDMin: 17 16:55:40 -2895.611807 0.0432 MDMin: 18 16:55:41 -2895.612272 0.0277 MDMin: 19 16:55:42 -2895.612741 0.0237 MDMin: 20 16:55:43 -2895.613294 0.0235 MDMin: 21 16:55:43 -2895.613844 0.0244 MDMin: 22 16:55:44 -2895.614226 0.0248 MDMin: 23 16:55:45 -2895.614468 0.0175 MDMin: 24 16:55:46 -2895.614764 0.0166 MDMin: 25 16:55:47 -2895.615121 0.0156 MDMin: 26 16:55:47 -2895.615465 0.0203 MDMin: 27 16:55:48 -2895.615669 0.0145 MDMin: 28 16:55:49 -2895.615799 0.0124 MDMin: 29 16:55:50 -2895.615982 0.0118 MDMin: 30 16:55:51 -2895.616215 0.0111 MDMin: 31 16:55:51 -2895.616455 0.0113 MDMin: 32 16:55:52 -2895.616594 0.0150 MDMin: 33 16:55:53 -2895.616651 0.0092 MDMin: 34 16:55:54 -2895.616760 0.0090 MDMin: 35 16:55:55 -2895.616908 0.0086 MDMin: 36 16:55:55 -2895.617082 0.0082 MDMin: 37 16:55:56 -2895.617254 0.0116 MDMin: 38 16:55:57 -2895.617322 0.0086 MDMin: 39 16:55:58 -2895.617335 0.0074 MDMin: 40 16:55:59 -2895.617378 0.0071 MDMin: 41 16:56:00 -2895.617429 0.0071 MDMin: 42 16:56:00 -2895.617491 0.0067 MDMin: 43 16:56:01 -2895.617554 0.0067 MDMin: 44 16:56:02 -2895.617597 0.0062 MDMin: 45 16:56:03 -2895.617623 0.0063 MDMin: 46 16:56:03 -2895.617658 0.0060 MDMin: 47 16:56:04 -2895.617703 0.0059 MDMin: 48 16:56:05 -2895.617751 0.0058 MDMin: 49 16:56:06 -2895.617784 0.0058 MDMin: 50 16:56:06 -2895.617798 0.0058 MDMin: 51 16:56:07 -2895.617822 0.0058 MDMin: 52 16:56:08 -2895.617855 0.0058 MDMin: 53 16:56:09 -2895.617894 0.0058 MDMin: 54 16:56:10 -2895.617931 0.0058 MDMin: 55 16:56:10 -2895.617945 0.0058 MDMin: 56 16:56:11 -2895.617952 0.0058 MDMin: 57 16:56:12 -2895.617966 0.0058 MDMin: 58 16:56:13 -2895.617986 0.0058 MDMin: 59 16:56:14 -2895.618010 0.0057 MDMin: 60 16:56:14 -2895.618033 0.0057 MDMin: 61 16:56:15 -2895.618042 0.0057 MDMin: 62 16:56:16 -2895.618048 0.0057 MDMin: 63 16:56:17 -2895.618058 0.0057 MDMin: 64 16:56:17 -2895.618072 0.0057 MDMin: 65 16:56:18 -2895.618090 0.0057 MDMin: 66 16:56:19 -2895.618110 0.0057 MDMin: 67 16:56:20 -2895.618131 0.0057 MDMin: 68 16:56:21 -2895.618136 0.0057 MDMin: 69 16:56:21 -2895.618140 0.0057 MDMin: 70 16:56:22 -2895.618148 0.0057 MDMin: 71 16:56:23 -2895.618159 0.0057 MDMin: 72 16:56:24 -2895.618174 0.0057 MDMin: 73 16:56:24 -2895.618192 0.0057 MDMin: 74 16:56:25 -2895.618212 0.0057 MDMin: 75 16:56:26 -2895.618222 0.0057 MDMin: 76 16:56:27 -2895.618223 0.0057 MDMin: 77 16:56:28 -2895.618230 0.0057 MDMin: 78 16:56:28 -2895.618238 0.0057 MDMin: 79 16:56:29 -2895.618249 0.0057 MDMin: 80 16:56:30 -2895.618262 0.0057 MDMin: 81 16:56:31 -2895.618275 0.0057 MDMin: 82 16:56:32 -2895.618282 0.0057 MDMin: 83 16:56:32 -2895.618291 0.0057 MDMin: 84 16:56:33 -2895.618303 0.0057 MDMin: 85 16:56:34 -2895.618318 0.0057 MDMin: 86 16:56:35 -2895.618334 0.0057 MDMin: 87 16:56:35 -2895.618213 0.0350 MDMin: 88 16:56:36 -2895.618207 0.0321 MDMin: 89 16:56:37 -2895.618177 0.0280 MDMin: 90 16:56:38 -2895.618110 0.0241 MDMin: 91 16:56:39 -2895.618002 0.0209 MDMin: 92 16:56:39 -2895.617864 0.0186 MDMin: 93 16:56:40 -2895.617757 0.0174 MDMin: 94 16:56:42 -2895.617732 0.0172 MDMin: 95 16:56:43 -2895.617673 0.0167 MDMin: 96 16:56:44 -2895.617598 0.0161 MDMin: 97 16:56:45 -2895.617520 0.0155 MDMin: 98 16:56:46 -2895.617460 0.0151 MDMin: 99 16:56:47 -2895.617424 0.0148 MDMin: 100 16:56:47 -2895.617381 0.0145 MDMin: 101 16:56:48 -2895.617327 0.0141 MDMin: 102 16:56:49 -2895.617267 0.0137 MDMin: 103 16:56:50 -2895.617219 0.0133 MDMin: 104 16:56:51 -2895.617192 0.0131 MDMin: 105 16:56:51 -2895.617164 0.0128 MDMin: 106 16:56:52 -2895.617127 0.0125 MDMin: 107 16:56:53 -2895.617087 0.0122 MDMin: 108 16:56:54 -2895.617053 0.0118 MDMin: 109 16:56:55 -2895.617034 0.0116 MDMin: 110 16:56:55 -2895.617017 0.0115 MDMin: 111 16:56:56 -2895.616995 0.0112 MDMin: 112 16:56:57 -2895.616970 0.0109 MDMin: 113 16:56:58 -2895.616949 0.0106 MDMin: 114 16:56:59 -2895.616937 0.0104 MDMin: 115 16:57:00 -2895.616928 0.0102 MDMin: 116 16:57:00 -2895.616918 0.0100 MDMin: 117 16:57:01 -2895.616906 0.0097 MDMin: 118 16:57:02 -2895.616896 0.0094 MDMin: 119 16:57:03 -2895.616891 0.0092 MDMin: 120 16:57:04 -2895.616889 0.0091 MDMin: 121 16:57:05 -2895.616887 0.0089 MDMin: 122 16:57:05 -2895.616886 0.0086 MDMin: 123 16:57:06 -2895.616887 0.0083 MDMin: 124 16:57:07 -2895.616891 0.0081 MDMin: 125 16:57:08 -2895.616894 0.0080 MDMin: 126 16:57:09 -2895.616899 0.0078 MDMin: 127 16:57:09 -2895.616907 0.0077 MDMin: 128 16:57:10 -2895.616919 0.0077 MDMin: 129 16:57:11 -2895.616933 0.0077 MDMin: 130 16:57:12 -2895.616941 0.0077 MDMin: 131 16:57:12 -2895.616950 0.0077 MDMin: 132 16:57:13 -2895.616964 0.0078 MDMin: 133 16:57:14 -2895.616984 0.0078 MDMin: 134 16:57:15 -2895.617007 0.0078 MDMin: 135 16:57:16 -2895.617023 0.0077 MDMin: 136 16:57:16 -2895.617034 0.0077 MDMin: 137 16:57:17 -2895.617052 0.0077 MDMin: 138 16:57:18 -2895.617078 0.0077 MDMin: 139 16:57:19 -2895.617112 0.0077 MDMin: 140 16:57:20 -2895.617142 0.0077 MDMin: 141 16:57:20 -2895.617157 0.0076 MDMin: 142 16:57:21 -2895.617177 0.0076 MDMin: 143 16:57:22 -2895.617207 0.0076 MDMin: 144 16:57:23 -2895.617247 0.0076 MDMin: 145 16:57:24 -2895.617289 0.0075 MDMin: 146 16:57:24 -2895.617311 0.0075 MDMin: 147 16:57:25 -2895.617329 0.0075 MDMin: 148 16:57:26 -2895.617358 0.0074 MDMin: 149 16:57:27 -2895.617399 0.0074 MDMin: 150 16:57:28 -2895.617450 0.0073 MDMin: 151 16:57:28 -2895.617492 0.0073 MDMin: 152 16:57:29 -2895.617510 0.0073 MDMin: 153 16:57:30 -2895.617427 0.0503 MDMin: 154 16:57:31 -2895.617427 0.0472 MDMin: 155 16:57:32 -2895.617409 0.0420 MDMin: 156 16:57:33 -2895.617358 0.0364 MDMin: 157 16:57:33 -2895.617267 0.0310 MDMin: 158 16:57:34 -2895.617137 0.0260 MDMin: 159 16:57:35 -2895.616983 0.0215 MDMin: 160 16:57:36 -2895.616839 0.0179 MDMin: 161 16:57:36 -2895.616797 0.0168 MDMin: 162 16:57:37 -2895.616788 0.0166 MDMin: 163 16:57:38 -2895.616760 0.0160 MDMin: 164 16:57:39 -2895.616723 0.0150 MDMin: 165 16:57:39 -2895.616678 0.0139 MDMin: 166 16:57:40 -2895.616633 0.0126 MDMin: 167 16:57:41 -2895.616604 0.0118 MDMin: 168 16:57:42 -2895.616590 0.0114 MDMin: 169 16:57:43 -2895.616571 0.0108 MDMin: 170 16:57:43 -2895.616430 0.0359 MDMin: 171 16:57:44 -2895.616401 0.0314 MDMin: 172 16:57:45 -2895.616338 0.0253 MDMin: 173 16:57:46 -2895.616237 0.0197 MDMin: 174 16:57:46 -2895.616104 0.0152 MDMin: 175 16:57:47 -2895.615987 0.0126 MDMin: 176 16:57:48 -2895.615961 0.0121 MDMin: 177 16:57:49 -2895.615907 0.0111 MDMin: 178 16:57:50 -2895.615836 0.0105 MDMin: 179 16:57:51 -2895.615758 0.0103 MDMin: 180 16:57:52 -2895.615704 0.0101 MDMin: 181 16:57:53 -2895.615684 0.0101 MDMin: 182 16:57:53 -2895.615650 0.0100 MDMin: 183 16:57:54 -2895.615599 0.0373 MDMin: 184 16:57:55 -2895.615598 0.0337 MDMin: 185 16:57:56 -2895.615584 0.0280 MDMin: 186 16:57:56 -2895.615548 0.0221 MDMin: 187 16:57:57 -2895.615457 0.0198 MDMin: 188 16:57:58 -2895.615450 0.0188 MDMin: 189 16:57:59 -2895.615426 0.0160 MDMin: 190 16:57:59 -2895.615379 0.0132 MDMin: 191 16:58:00 -2895.615258 0.0289 MDMin: 192 16:58:01 -2895.615255 0.0276 MDMin: 193 16:58:02 -2895.615242 0.0241 MDMin: 194 16:58:02 -2895.615213 0.0195 MDMin: 195 16:58:03 -2895.615120 0.0196 MDMin: 196 16:58:04 -2895.615114 0.0186 MDMin: 197 16:58:05 -2895.615091 0.0159 MDMin: 198 16:58:05 -2895.615046 0.0133 MDMin: 199 16:58:06 -2895.614957 0.0265 MDMin: 200 16:58:07 -2895.614954 0.0253 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2895.608983 Iterations: 15 Function evaluations: 30 Formation Energy: 0.9056481398670257 Migration Energy: 0.5763676307892638 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.5801156980664928, 0.9076813695413648] [5, 0.5783741261034265, 0.90594590878095] [6, 0.5763676307892638, 0.9056481398670257] [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: [0.5801156980664928, 0.5783741261034265] Fitting Results: (array([0.5765469 , 0.22840288]), 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: [0.5783741261034265, 0.5763676307892638] Fitting Results: (array([0.57361146, 0.59533377]), 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: [0.5801156980664928, 0.5783741261034265, 0.5763676307892638] Fitting Results: (array([0.57525586, 0.32171265]), array([4.67025606e-07]), 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: [0.9076813695413648, 0.90594590878095] Fitting Results: (array([0.9041251 , 0.22760141]), 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: [0.90594590878095, 0.9056481398670257] Fitting Results: (array([0.90523912, 0.08834902]), 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: [0.9076813695413648, 0.90594590878095, 0.9056481398670257] Fitting Results: (array([0.90461506, 0.19218982]), array([6.72631911e-08]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.5736114559071722, 0.0016444051611961275] Vacancy Formation Energy: [0.9052391166336132, 0.000624061252589625] 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" 0.5736114559071722 "source-unit" "eV" "source-std-uncert-value" 0.0016444051611961275 } "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" 4.0469995588064185 "source-unit" "angstrom" } "host-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "host-c" { "source-value" 4.0469995588064185 "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" 0.9052391166336132 "source-unit" "eV" "source-std-uncert-value" 0.000624061252589625 } "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" 4.0469995588064185 "source-unit" "angstrom" } "host-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "host-c" { "source-value" 4.0469995588064185 "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" -13.427999993685841 "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" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.0469995588064185 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0469995588064185 "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" ] } } ]