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: O Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 sc [4.470921441912651] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:28:06 -25.361436 0.0049 MDMin: 1 12:28:07 -25.361443 0.0049 MDMin: 2 12:28:08 -25.361462 0.0049 MDMin: 3 12:28:10 -25.361494 0.0048 MDMin: 4 12:28:11 -25.361539 0.0048 MDMin: 5 12:28:12 -25.361596 0.0048 MDMin: 6 12:28:13 -25.361665 0.0048 MDMin: 7 12:28:14 -25.361746 0.0048 MDMin: 8 12:28:15 -25.361837 0.0048 MDMin: 9 12:28:16 -25.361939 0.0048 MDMin: 10 12:28:17 -25.362052 0.0048 MDMin: 11 12:28:19 -25.362173 0.0047 MDMin: 12 12:28:20 -25.362304 0.0047 MDMin: 13 12:28:21 -25.362442 0.0047 MDMin: 14 12:28:22 -25.362588 0.0047 MDMin: 15 12:28:24 -25.362741 0.0047 MDMin: 16 12:28:25 -25.362900 0.0046 MDMin: 17 12:28:26 -25.363064 0.0046 MDMin: 18 12:28:27 -25.363233 0.0046 MDMin: 19 12:28:29 -25.363406 0.0046 MDMin: 20 12:28:30 -25.363582 0.0045 MDMin: 21 12:28:31 -25.363762 0.0045 MDMin: 22 12:28:32 -25.363944 0.0044 MDMin: 23 12:28:33 -25.364127 0.0044 MDMin: 24 12:28:35 -25.364313 0.0044 MDMin: 25 12:28:36 -25.364499 0.0043 MDMin: 26 12:28:37 -25.364686 0.0043 MDMin: 27 12:28:38 -25.364873 0.0042 MDMin: 28 12:28:39 -25.365060 0.0041 MDMin: 29 12:28:40 -25.365247 0.0041 MDMin: 30 12:28:42 -25.365434 0.0041 MDMin: 31 12:28:43 -25.365620 0.0041 MDMin: 32 12:28:44 -25.365806 0.0041 MDMin: 33 12:28:45 -25.365991 0.0042 MDMin: 34 12:28:46 -25.366176 0.0042 MDMin: 35 12:28:47 -25.366360 0.0042 MDMin: 36 12:28:47 -25.366543 0.0043 MDMin: 37 12:28:49 -25.366726 0.0043 MDMin: 38 12:28:50 -25.366909 0.0044 MDMin: 39 12:28:51 -25.367092 0.0044 MDMin: 40 12:28:52 -25.367274 0.0045 MDMin: 41 12:28:54 -25.367457 0.0045 MDMin: 42 12:28:55 -25.367641 0.0045 MDMin: 43 12:28:56 -25.367825 0.0046 MDMin: 44 12:28:57 -25.368010 0.0046 MDMin: 45 12:28:58 -25.368196 0.0047 MDMin: 46 12:28:59 -25.368384 0.0047 MDMin: 47 12:29:00 -25.368573 0.0048 MDMin: 48 12:29:01 -25.368764 0.0048 MDMin: 49 12:29:02 -25.368957 0.0049 MDMin: 50 12:29:04 -25.369152 0.0049 MDMin: 51 12:29:05 -25.369349 0.0050 MDMin: 52 12:29:06 -25.369548 0.0050 MDMin: 53 12:29:07 -25.369749 0.0050 MDMin: 54 12:29:08 -25.369953 0.0051 MDMin: 55 12:29:09 -25.370159 0.0051 MDMin: 56 12:29:10 -25.370368 0.0052 MDMin: 57 12:29:12 -25.370578 0.0052 MDMin: 58 12:29:13 -25.370791 0.0052 MDMin: 59 12:29:14 -25.371005 0.0053 MDMin: 60 12:29:15 -25.371222 0.0053 MDMin: 61 12:29:16 -25.371440 0.0053 MDMin: 62 12:29:16 -25.371659 0.0054 MDMin: 63 12:29:17 -25.371879 0.0054 MDMin: 64 12:29:18 -25.372101 0.0054 MDMin: 65 12:29:19 -25.372323 0.0054 MDMin: 66 12:29:20 -25.372545 0.0054 MDMin: 67 12:29:21 -25.372768 0.0055 MDMin: 68 12:29:22 -25.372990 0.0055 MDMin: 69 12:29:23 -25.373212 0.0055 MDMin: 70 12:29:24 -25.373434 0.0055 MDMin: 71 12:29:25 -25.373654 0.0055 MDMin: 72 12:29:26 -25.373874 0.0055 MDMin: 73 12:29:27 -25.374092 0.0054 MDMin: 74 12:29:29 -25.374245 0.0099 MDMin: 75 12:29:30 -25.374194 0.0054 MDMin: 76 12:29:31 -25.374181 0.0054 MDMin: 77 12:29:32 -25.374177 0.0054 MDMin: 78 12:29:34 -25.374179 0.0054 MDMin: 79 12:29:35 -25.374183 0.0054 MDMin: 80 12:29:37 -25.374188 0.0054 MDMin: 81 12:29:38 -25.374194 0.0053 MDMin: 82 12:29:39 -25.374200 0.0053 MDMin: 83 12:29:40 -25.374207 0.0052 MDMin: 84 12:29:41 -25.374213 0.0052 MDMin: 85 12:29:42 -25.374220 0.0052 MDMin: 86 12:29:43 -25.374227 0.0051 MDMin: 87 12:29:44 -25.374233 0.0051 MDMin: 88 12:29:45 -25.374240 0.0050 MDMin: 89 12:29:46 -25.374246 0.0050 MDMin: 90 12:29:48 -25.374252 0.0049 MDMin: 91 12:29:49 -25.374258 0.0048 MDMin: 92 12:29:50 -25.374263 0.0047 MDMin: 93 12:29:51 -25.374269 0.0046 MDMin: 94 12:29:52 -25.374274 0.0045 MDMin: 95 12:29:53 -25.374279 0.0045 MDMin: 96 12:29:55 -25.374284 0.0044 MDMin: 97 12:29:56 -25.374289 0.0043 MDMin: 98 12:29:57 -25.374293 0.0043 MDMin: 99 12:29:59 -25.374298 0.0042 MDMin: 100 12:30:00 -25.374302 0.0040 MDMin: 101 12:30:01 -25.374306 0.0039 MDMin: 102 12:30:02 -25.374310 0.0038 MDMin: 103 12:30:02 -25.374314 0.0037 MDMin: 104 12:30:03 -25.374317 0.0036 MDMin: 105 12:30:04 -25.374321 0.0036 MDMin: 106 12:30:05 -25.374324 0.0035 MDMin: 107 12:30:06 -25.374327 0.0034 MDMin: 108 12:30:08 -25.374330 0.0034 MDMin: 109 12:30:09 -25.374332 0.0033 MDMin: 110 12:30:10 -25.374335 0.0032 MDMin: 111 12:30:11 -25.374337 0.0031 MDMin: 112 12:30:12 -25.374339 0.0030 MDMin: 113 12:30:14 -25.374341 0.0029 MDMin: 114 12:30:15 -25.374342 0.0027 MDMin: 115 12:30:16 -25.374343 0.0027 MDMin: 116 12:30:17 -25.374344 0.0028 MDMin: 117 12:30:18 -25.374345 0.0028 MDMin: 118 12:30:19 -25.374345 0.0028 MDMin: 119 12:30:21 -25.374345 0.0029 MDMin: 120 12:30:22 -25.374345 0.0029 MDMin: 121 12:30:23 -25.374345 0.0029 MDMin: 122 12:30:24 -25.374345 0.0029 MDMin: 123 12:30:26 -25.374344 0.0029 MDMin: 124 12:30:27 -25.374344 0.0029 MDMin: 125 12:30:28 -25.374341 0.0026 MDMin: 126 12:30:30 -25.374345 0.0031 MDMin: 127 12:30:31 -25.374340 0.0026 MDMin: 128 12:30:32 -25.374341 0.0027 MDMin: 129 12:30:33 -25.374341 0.0026 MDMin: 130 12:30:35 -25.374340 0.0026 MDMin: 131 12:30:36 -25.374340 0.0026 MDMin: 132 12:30:37 -25.374340 0.0026 MDMin: 133 12:30:40 -25.374339 0.0025 MDMin: 134 12:30:41 -25.374339 0.0025 MDMin: 135 12:30:42 -25.374338 0.0025 MDMin: 136 12:30:44 -25.374338 0.0024 MDMin: 137 12:30:45 -25.374338 0.0024 MDMin: 138 12:30:47 -25.374337 0.0024 MDMin: 139 12:30:48 -25.374337 0.0023 MDMin: 140 12:30:49 -25.374337 0.0023 MDMin: 141 12:30:51 -25.374336 0.0022 MDMin: 142 12:30:52 -25.374336 0.0022 MDMin: 143 12:30:54 -25.374335 0.0022 MDMin: 144 12:30:55 -25.374335 0.0021 MDMin: 145 12:30:56 -25.374334 0.0022 MDMin: 146 12:30:57 -25.374334 0.0022 MDMin: 147 12:30:58 -25.374334 0.0023 MDMin: 148 12:31:00 -25.374333 0.0023 MDMin: 149 12:31:01 -25.374333 0.0024 MDMin: 150 12:31:02 -25.374332 0.0024 MDMin: 151 12:31:03 -25.374332 0.0025 MDMin: 152 12:31:04 -25.374332 0.0026 MDMin: 153 12:31:04 -25.374331 0.0026 MDMin: 154 12:31:05 -25.374331 0.0027 MDMin: 155 12:31:06 -25.374330 0.0028 MDMin: 156 12:31:07 -25.374330 0.0028 MDMin: 157 12:31:08 -25.374330 0.0029 MDMin: 158 12:31:10 -25.374329 0.0030 MDMin: 159 12:31:11 -25.374329 0.0031 MDMin: 160 12:31:12 -25.374329 0.0032 MDMin: 161 12:31:12 -25.374328 0.0032 MDMin: 162 12:31:13 -25.374328 0.0033 MDMin: 163 12:31:14 -25.374327 0.0034 MDMin: 164 12:31:16 -25.374327 0.0035 MDMin: 165 12:31:17 -25.374327 0.0036 MDMin: 166 12:31:18 -25.374327 0.0037 MDMin: 167 12:31:19 -25.374326 0.0038 MDMin: 168 12:31:20 -25.374326 0.0039 MDMin: 169 12:31:21 -25.374326 0.0040 MDMin: 170 12:31:23 -25.374325 0.0040 MDMin: 171 12:31:24 -25.374325 0.0041 MDMin: 172 12:31:25 -25.374325 0.0042 MDMin: 173 12:31:26 -25.374325 0.0043 MDMin: 174 12:31:28 -25.374324 0.0044 MDMin: 175 12:31:29 -25.374324 0.0044 MDMin: 176 12:31:30 -25.374324 0.0045 MDMin: 177 12:31:31 -25.374324 0.0045 MDMin: 178 12:31:32 -25.374324 0.0046 MDMin: 179 12:31:34 -25.374324 0.0046 MDMin: 180 12:31:35 -25.374324 0.0046 MDMin: 181 12:31:36 -25.374323 0.0047 MDMin: 182 12:31:37 -25.374323 0.0047 MDMin: 183 12:31:38 -25.374323 0.0047 MDMin: 184 12:31:39 -25.374323 0.0047 MDMin: 185 12:31:40 -25.374323 0.0046 MDMin: 186 12:31:41 -25.374323 0.0046 MDMin: 187 12:31:42 -25.374323 0.0046 MDMin: 188 12:31:43 -25.374323 0.0045 MDMin: 189 12:31:44 -25.374323 0.0044 MDMin: 190 12:31:45 -25.374323 0.0044 MDMin: 191 12:31:46 -25.374324 0.0043 MDMin: 192 12:31:47 -25.374324 0.0042 MDMin: 193 12:31:49 -25.374324 0.0041 MDMin: 194 12:31:50 -25.374324 0.0040 MDMin: 195 12:31:51 -25.374324 0.0039 MDMin: 196 12:31:52 -25.374325 0.0038 MDMin: 197 12:31:53 -25.374325 0.0037 MDMin: 198 12:31:54 -25.374325 0.0036 MDMin: 199 12:31:55 -25.374326 0.0035 MDMin: 200 12:31:56 -25.374326 0.0034 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 25.383298 Iterations: 17 Function evaluations: 34 Formation Energy: -0.02522034160043063 Migration Energy: -0.009963756121145195 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:32:12 -40.313717 0.0135 MDMin: 1 12:32:13 -40.313787 0.0135 MDMin: 2 12:32:15 -40.313997 0.0135 MDMin: 3 12:32:16 -40.314344 0.0134 MDMin: 4 12:32:18 -40.314823 0.0133 MDMin: 5 12:32:20 -40.315428 0.0132 MDMin: 6 12:32:21 -40.316152 0.0130 MDMin: 7 12:32:23 -40.316985 0.0128 MDMin: 8 12:32:24 -40.317917 0.0126 MDMin: 9 12:32:25 -40.318939 0.0123 MDMin: 10 12:32:26 -40.320038 0.0120 MDMin: 11 12:32:28 -40.321205 0.0117 MDMin: 12 12:32:29 -40.322428 0.0114 MDMin: 13 12:32:30 -40.323697 0.0110 MDMin: 14 12:32:31 -40.325002 0.0107 MDMin: 15 12:32:33 -40.326335 0.0103 MDMin: 16 12:32:34 -40.327686 0.0099 MDMin: 17 12:32:35 -40.329049 0.0095 MDMin: 18 12:32:36 -40.330416 0.0091 MDMin: 19 12:32:37 -40.331783 0.0087 MDMin: 20 12:32:38 -40.333144 0.0083 MDMin: 21 12:32:39 -40.334494 0.0080 MDMin: 22 12:32:40 -40.335831 0.0076 MDMin: 23 12:32:42 -40.337151 0.0072 MDMin: 24 12:32:43 -40.338452 0.0068 MDMin: 25 12:32:44 -40.339731 0.0064 MDMin: 26 12:32:46 -40.340987 0.0060 MDMin: 27 12:32:47 -40.342219 0.0058 MDMin: 28 12:32:48 -40.343424 0.0057 MDMin: 29 12:32:50 -40.344603 0.0056 MDMin: 30 12:32:51 -40.345754 0.0055 MDMin: 31 12:32:52 -40.346877 0.0054 MDMin: 32 12:32:53 -40.347973 0.0053 MDMin: 33 12:32:55 -40.349041 0.0052 MDMin: 34 12:32:57 -40.350082 0.0051 MDMin: 35 12:32:58 -40.351095 0.0050 MDMin: 36 12:33:00 -40.352081 0.0049 MDMin: 37 12:33:01 -40.353041 0.0048 MDMin: 38 12:33:01 -40.353976 0.0047 MDMin: 39 12:33:01 -40.354886 0.0046 MDMin: 40 12:33:02 -40.355771 0.0046 MDMin: 41 12:33:02 -40.356633 0.0045 MDMin: 42 12:33:02 -40.357472 0.0044 MDMin: 43 12:33:02 -40.358289 0.0043 MDMin: 44 12:33:03 -40.359084 0.0043 MDMin: 45 12:33:03 -40.359858 0.0042 MDMin: 46 12:33:04 -40.360611 0.0041 MDMin: 47 12:33:05 -40.361344 0.0040 MDMin: 48 12:33:06 -40.362057 0.0039 MDMin: 49 12:33:07 -40.362751 0.0038 MDMin: 50 12:33:09 -40.363426 0.0038 MDMin: 51 12:33:10 -40.364082 0.0037 MDMin: 52 12:33:11 -40.364720 0.0036 MDMin: 53 12:33:12 -40.365339 0.0036 MDMin: 54 12:33:13 -40.365939 0.0036 MDMin: 55 12:33:15 -40.366520 0.0036 MDMin: 56 12:33:16 -40.367080 0.0037 MDMin: 57 12:33:17 -40.367612 0.0041 MDMin: 58 12:33:18 -40.368103 0.0046 MDMin: 59 12:33:20 -40.368523 0.0051 MDMin: 60 12:33:21 -40.368841 0.0046 MDMin: 61 12:33:22 -40.369085 0.0035 MDMin: 62 12:33:24 -40.369306 0.0029 MDMin: 63 12:33:25 -40.369521 0.0026 MDMin: 64 12:33:26 -40.369735 0.0025 MDMin: 65 12:33:28 -40.369948 0.0024 MDMin: 66 12:33:29 -40.370160 0.0024 MDMin: 67 12:33:30 -40.370371 0.0023 MDMin: 68 12:33:32 -40.370581 0.0023 MDMin: 69 12:33:33 -40.370790 0.0022 MDMin: 70 12:33:34 -40.370997 0.0021 MDMin: 71 12:33:36 -40.371204 0.0021 MDMin: 72 12:33:37 -40.371409 0.0020 MDMin: 73 12:33:39 -40.371613 0.0020 MDMin: 74 12:33:40 -40.371816 0.0019 MDMin: 75 12:33:41 -40.372017 0.0019 MDMin: 76 12:33:42 -40.372217 0.0018 MDMin: 77 12:33:44 -40.372414 0.0018 MDMin: 78 12:33:45 -40.372610 0.0017 MDMin: 79 12:33:46 -40.372804 0.0017 MDMin: 80 12:33:47 -40.372995 0.0016 MDMin: 81 12:33:49 -40.373183 0.0016 MDMin: 82 12:33:50 -40.373367 0.0016 MDMin: 83 12:33:51 -40.373549 0.0016 MDMin: 84 12:33:53 -40.373726 0.0016 MDMin: 85 12:33:54 -40.373898 0.0016 MDMin: 86 12:33:56 -40.374066 0.0015 MDMin: 87 12:33:57 -40.374230 0.0015 MDMin: 88 12:33:58 -40.374389 0.0014 MDMin: 89 12:34:00 -40.374544 0.0013 MDMin: 90 12:34:01 -40.374695 0.0013 MDMin: 91 12:34:03 -40.374844 0.0013 MDMin: 92 12:34:05 -40.374989 0.0013 MDMin: 93 12:34:06 -40.375132 0.0013 MDMin: 94 12:34:08 -40.375273 0.0013 MDMin: 95 12:34:09 -40.375411 0.0013 MDMin: 96 12:34:11 -40.375548 0.0013 MDMin: 97 12:34:12 -40.375682 0.0013 MDMin: 98 12:34:13 -40.375815 0.0013 MDMin: 99 12:34:14 -40.375946 0.0013 MDMin: 100 12:34:16 -40.376076 0.0013 MDMin: 101 12:34:17 -40.376204 0.0013 MDMin: 102 12:34:18 -40.376330 0.0013 MDMin: 103 12:34:20 -40.376455 0.0014 MDMin: 104 12:34:21 -40.376578 0.0014 MDMin: 105 12:34:22 -40.376699 0.0014 MDMin: 106 12:34:23 -40.376819 0.0014 MDMin: 107 12:34:24 -40.376938 0.0014 MDMin: 108 12:34:25 -40.377055 0.0014 MDMin: 109 12:34:26 -40.377171 0.0014 MDMin: 110 12:34:27 -40.377285 0.0014 MDMin: 111 12:34:28 -40.377398 0.0014 MDMin: 112 12:34:30 -40.377510 0.0014 MDMin: 113 12:34:31 -40.377620 0.0015 MDMin: 114 12:34:32 -40.377729 0.0015 MDMin: 115 12:34:34 -40.377837 0.0015 MDMin: 116 12:34:35 -40.377943 0.0015 MDMin: 117 12:34:37 -40.378049 0.0015 MDMin: 118 12:34:38 -40.378153 0.0015 MDMin: 119 12:34:39 -40.378256 0.0015 MDMin: 120 12:34:40 -40.378358 0.0015 MDMin: 121 12:34:42 -40.378459 0.0016 MDMin: 122 12:34:43 -40.378558 0.0016 MDMin: 123 12:34:44 -40.378657 0.0016 MDMin: 124 12:34:46 -40.378754 0.0016 MDMin: 125 12:34:47 -40.378851 0.0016 MDMin: 126 12:34:48 -40.378947 0.0016 MDMin: 127 12:34:49 -40.379041 0.0016 MDMin: 128 12:34:50 -40.379135 0.0016 MDMin: 129 12:34:52 -40.379227 0.0017 MDMin: 130 12:34:53 -40.379319 0.0017 MDMin: 131 12:34:54 -40.379410 0.0017 MDMin: 132 12:34:55 -40.379500 0.0017 MDMin: 133 12:34:56 -40.379589 0.0017 MDMin: 134 12:34:58 -40.379678 0.0017 MDMin: 135 12:34:59 -40.379765 0.0017 MDMin: 136 12:35:00 -40.379852 0.0017 MDMin: 137 12:35:01 -40.379938 0.0018 MDMin: 138 12:35:02 -40.380023 0.0018 MDMin: 139 12:35:03 -40.380108 0.0018 MDMin: 140 12:35:04 -40.380192 0.0018 MDMin: 141 12:35:05 -40.380275 0.0018 MDMin: 142 12:35:07 -40.380357 0.0018 MDMin: 143 12:35:08 -40.380439 0.0018 MDMin: 144 12:35:09 -40.380520 0.0018 MDMin: 145 12:35:10 -40.380601 0.0019 MDMin: 146 12:35:11 -40.380681 0.0019 MDMin: 147 12:35:13 -40.380760 0.0019 MDMin: 148 12:35:14 -40.380839 0.0019 MDMin: 149 12:35:15 -40.380918 0.0019 MDMin: 150 12:35:16 -40.380996 0.0019 MDMin: 151 12:35:17 -40.381073 0.0019 MDMin: 152 12:35:18 -40.381150 0.0019 MDMin: 153 12:35:20 -40.381226 0.0020 MDMin: 154 12:35:21 -40.381302 0.0020 MDMin: 155 12:35:22 -40.381378 0.0020 MDMin: 156 12:35:23 -40.381453 0.0020 MDMin: 157 12:35:24 -40.381528 0.0020 MDMin: 158 12:35:25 -40.381602 0.0020 MDMin: 159 12:35:27 -40.381676 0.0020 MDMin: 160 12:35:28 -40.381750 0.0020 MDMin: 161 12:35:29 -40.381823 0.0021 MDMin: 162 12:35:31 -40.381896 0.0021 MDMin: 163 12:35:32 -40.381969 0.0021 MDMin: 164 12:35:33 -40.382041 0.0021 MDMin: 165 12:35:34 -40.382113 0.0021 MDMin: 166 12:35:36 -40.382185 0.0021 MDMin: 167 12:35:37 -40.382257 0.0021 MDMin: 168 12:35:38 -40.382328 0.0021 MDMin: 169 12:35:39 -40.382399 0.0022 MDMin: 170 12:35:41 -40.382470 0.0022 MDMin: 171 12:35:42 -40.382540 0.0022 MDMin: 172 12:35:43 -40.382611 0.0022 MDMin: 173 12:35:44 -40.382681 0.0022 MDMin: 174 12:35:46 -40.382751 0.0022 MDMin: 175 12:35:47 -40.382821 0.0022 MDMin: 176 12:35:49 -40.382891 0.0022 MDMin: 177 12:35:50 -40.382960 0.0023 MDMin: 178 12:35:51 -40.383030 0.0023 MDMin: 179 12:35:53 -40.383099 0.0023 MDMin: 180 12:35:54 -40.383168 0.0023 MDMin: 181 12:35:55 -40.383237 0.0023 MDMin: 182 12:35:56 -40.383306 0.0023 MDMin: 183 12:35:57 -40.383375 0.0023 MDMin: 184 12:35:58 -40.383444 0.0023 MDMin: 185 12:35:59 -40.383513 0.0024 MDMin: 186 12:36:00 -40.383581 0.0024 MDMin: 187 12:36:01 -40.383650 0.0024 MDMin: 188 12:36:02 -40.383719 0.0024 MDMin: 189 12:36:03 -40.383787 0.0024 MDMin: 190 12:36:04 -40.383856 0.0024 MDMin: 191 12:36:05 -40.383924 0.0024 MDMin: 192 12:36:06 -40.383992 0.0024 MDMin: 193 12:36:07 -40.384061 0.0025 MDMin: 194 12:36:08 -40.384129 0.0025 MDMin: 195 12:36:09 -40.384198 0.0025 MDMin: 196 12:36:10 -40.384256 0.0101 MDMin: 197 12:36:11 -40.384287 0.0101 MDMin: 198 12:36:12 -40.384304 0.0095 MDMin: 199 12:36:13 -40.384324 0.0088 MDMin: 200 12:36:15 -40.384346 0.0091 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 40.384330 Iterations: 15 Function evaluations: 30 Formation Energy: -0.07303946388703508 Migration Energy: 0.009895079176224897 Calculating Size 8 ... Step Time Energy fmax MDMin: 0 12:36:30 -60.266092 0.0118 MDMin: 1 12:36:31 -60.266147 0.0118 MDMin: 2 12:36:32 -60.266310 0.0117 MDMin: 3 12:36:33 -60.266579 0.0117 MDMin: 4 12:36:34 -60.266951 0.0116 MDMin: 5 12:36:36 -60.267420 0.0115 MDMin: 6 12:36:37 -60.267979 0.0114 MDMin: 7 12:36:38 -60.268622 0.0113 MDMin: 8 12:36:39 -60.269340 0.0111 MDMin: 9 12:36:40 -60.270125 0.0109 MDMin: 10 12:36:41 -60.270967 0.0107 MDMin: 11 12:36:42 -60.271859 0.0105 MDMin: 12 12:36:44 -60.272791 0.0103 MDMin: 13 12:36:45 -60.273755 0.0100 MDMin: 14 12:36:47 -60.274745 0.0097 MDMin: 15 12:36:48 -60.275754 0.0095 MDMin: 16 12:36:50 -60.276776 0.0092 MDMin: 17 12:36:51 -60.277805 0.0088 MDMin: 18 12:36:53 -60.278839 0.0085 MDMin: 19 12:36:54 -60.279872 0.0082 MDMin: 20 12:36:55 -60.280903 0.0079 MDMin: 21 12:36:56 -60.281930 0.0075 MDMin: 22 12:36:56 -60.282949 0.0072 MDMin: 23 12:36:57 -60.283961 0.0071 MDMin: 24 12:36:58 -60.284962 0.0071 MDMin: 25 12:36:58 -60.285953 0.0071 MDMin: 26 12:36:59 -60.286933 0.0071 MDMin: 27 12:37:00 -60.287899 0.0071 MDMin: 28 12:37:01 -60.288852 0.0071 MDMin: 29 12:37:02 -60.289790 0.0071 MDMin: 30 12:37:03 -60.290713 0.0071 MDMin: 31 12:37:04 -60.291620 0.0071 MDMin: 32 12:37:05 -60.292510 0.0071 MDMin: 33 12:37:06 -60.293384 0.0071 MDMin: 34 12:37:07 -60.294241 0.0071 MDMin: 35 12:37:08 -60.295080 0.0071 MDMin: 36 12:37:08 -60.295902 0.0071 MDMin: 37 12:37:09 -60.296706 0.0071 MDMin: 38 12:37:10 -60.297493 0.0071 MDMin: 39 12:37:11 -60.298262 0.0071 MDMin: 40 12:37:12 -60.299014 0.0070 MDMin: 41 12:37:13 -60.299748 0.0070 MDMin: 42 12:37:15 -60.300465 0.0070 MDMin: 43 12:37:16 -60.301163 0.0070 MDMin: 44 12:37:17 -60.301843 0.0070 MDMin: 45 12:37:18 -60.302504 0.0070 MDMin: 46 12:37:19 -60.303147 0.0070 MDMin: 47 12:37:20 -60.303769 0.0070 MDMin: 48 12:37:21 -60.304373 0.0070 MDMin: 49 12:37:22 -60.304956 0.0069 MDMin: 50 12:37:23 -60.305518 0.0069 MDMin: 51 12:37:24 -60.306060 0.0069 MDMin: 52 12:37:24 -60.306581 0.0069 MDMin: 53 12:37:25 -60.307081 0.0068 MDMin: 54 12:37:26 -60.307561 0.0068 MDMin: 55 12:37:27 -60.308020 0.0067 MDMin: 56 12:37:28 -60.308460 0.0067 MDMin: 57 12:37:29 -60.308881 0.0067 MDMin: 58 12:37:30 -60.309284 0.0066 MDMin: 59 12:37:31 -60.309669 0.0065 MDMin: 60 12:37:31 -60.310038 0.0064 MDMin: 61 12:37:32 -60.310391 0.0064 MDMin: 62 12:37:33 -60.310731 0.0064 MDMin: 63 12:37:34 -60.311057 0.0063 MDMin: 64 12:37:34 -60.311371 0.0062 MDMin: 65 12:37:36 -60.311674 0.0062 MDMin: 66 12:37:37 -60.311964 0.0063 MDMin: 67 12:37:37 -60.312241 0.0064 MDMin: 68 12:37:38 -60.312499 0.0065 MDMin: 69 12:37:39 -60.312726 0.0066 MDMin: 70 12:37:39 -60.312910 0.0066 MDMin: 71 12:37:40 -60.313057 0.0066 MDMin: 72 12:37:41 -60.313189 0.0065 MDMin: 73 12:37:41 -60.313316 0.0065 MDMin: 74 12:37:42 -60.313441 0.0064 MDMin: 75 12:37:42 -60.313566 0.0063 MDMin: 76 12:37:43 -60.313690 0.0062 MDMin: 77 12:37:44 -60.313815 0.0061 MDMin: 78 12:37:45 -60.313939 0.0059 MDMin: 79 12:37:46 -60.314062 0.0057 MDMin: 80 12:37:47 -60.314186 0.0055 MDMin: 81 12:37:48 -60.314309 0.0052 MDMin: 82 12:37:49 -60.314431 0.0050 MDMin: 83 12:37:49 -60.314553 0.0047 MDMin: 84 12:37:50 -60.314675 0.0044 MDMin: 85 12:37:51 -60.314797 0.0041 MDMin: 86 12:37:52 -60.314917 0.0038 MDMin: 87 12:37:53 -60.315038 0.0035 MDMin: 88 12:37:53 -60.315158 0.0032 MDMin: 89 12:37:54 -60.315278 0.0029 MDMin: 90 12:37:55 -60.315398 0.0026 MDMin: 91 12:37:55 -60.315517 0.0024 MDMin: 92 12:37:56 -60.315635 0.0022 MDMin: 93 12:37:57 -60.315754 0.0019 MDMin: 94 12:37:58 -60.315872 0.0017 MDMin: 95 12:37:58 -60.315989 0.0016 MDMin: 96 12:37:59 -60.316106 0.0014 MDMin: 97 12:38:00 -60.316223 0.0013 MDMin: 98 12:38:01 -60.316339 0.0011 MDMin: 99 12:38:02 -60.316455 0.0010 MDMin: 100 12:38:03 -60.316569 0.0010 MDMin: 101 12:38:04 -60.316684 0.0010 MDMin: 102 12:38:05 -60.316797 0.0010 MDMin: 103 12:38:06 -60.316910 0.0010 MDMin: 104 12:38:06 -60.317021 0.0010 MDMin: 105 12:38:07 -60.317132 0.0010 MDMin: 106 12:38:08 -60.317242 0.0010 MDMin: 107 12:38:08 -60.317351 0.0010 MDMin: 108 12:38:09 -60.317459 0.0010 MDMin: 109 12:38:10 -60.317566 0.0011 MDMin: 110 12:38:11 -60.317672 0.0011 MDMin: 111 12:38:12 -60.317777 0.0011 MDMin: 112 12:38:12 -60.317880 0.0011 MDMin: 113 12:38:13 -60.317983 0.0011 MDMin: 114 12:38:14 -60.318086 0.0011 MDMin: 115 12:38:15 -60.318187 0.0011 MDMin: 116 12:38:15 -60.318288 0.0011 MDMin: 117 12:38:16 -60.318389 0.0012 MDMin: 118 12:38:16 -60.318489 0.0012 MDMin: 119 12:38:16 -60.318589 0.0012 MDMin: 120 12:38:17 -60.318688 0.0012 MDMin: 121 12:38:18 -60.318787 0.0012 MDMin: 122 12:38:19 -60.318886 0.0012 MDMin: 123 12:38:20 -60.318985 0.0013 MDMin: 124 12:38:21 -60.319084 0.0013 MDMin: 125 12:38:22 -60.319182 0.0014 MDMin: 126 12:38:22 -60.319281 0.0014 MDMin: 127 12:38:23 -60.319379 0.0015 MDMin: 128 12:38:24 -60.319478 0.0016 MDMin: 129 12:38:25 -60.319577 0.0016 MDMin: 130 12:38:25 -60.319675 0.0017 MDMin: 131 12:38:26 -60.319774 0.0018 MDMin: 132 12:38:27 -60.319873 0.0019 MDMin: 133 12:38:28 -60.319972 0.0019 MDMin: 134 12:38:29 -60.320071 0.0020 MDMin: 135 12:38:30 -60.320171 0.0021 MDMin: 136 12:38:31 -60.320270 0.0022 MDMin: 137 12:38:31 -60.320371 0.0022 MDMin: 138 12:38:33 -60.320471 0.0023 MDMin: 139 12:38:34 -60.320572 0.0024 MDMin: 140 12:38:35 -60.320673 0.0025 MDMin: 141 12:38:35 -60.320775 0.0025 MDMin: 142 12:38:36 -60.320877 0.0026 MDMin: 143 12:38:37 -60.320980 0.0027 MDMin: 144 12:38:38 -60.321084 0.0028 MDMin: 145 12:38:39 -60.321189 0.0028 MDMin: 146 12:38:40 -60.321294 0.0029 MDMin: 147 12:38:41 -60.321400 0.0030 MDMin: 148 12:38:42 -60.321507 0.0030 MDMin: 149 12:38:43 -60.321615 0.0031 MDMin: 150 12:38:44 -60.321723 0.0032 MDMin: 151 12:38:44 -60.321833 0.0032 MDMin: 152 12:38:45 -60.321945 0.0033 MDMin: 153 12:38:46 -60.322057 0.0033 MDMin: 154 12:38:47 -60.322171 0.0034 MDMin: 155 12:38:49 -60.322286 0.0034 MDMin: 156 12:38:49 -60.322402 0.0035 MDMin: 157 12:38:50 -60.322520 0.0035 MDMin: 158 12:38:51 -60.322640 0.0036 MDMin: 159 12:38:52 -60.322761 0.0036 MDMin: 160 12:38:53 -60.322883 0.0037 MDMin: 161 12:38:53 -60.323008 0.0037 MDMin: 162 12:38:54 -60.323134 0.0038 MDMin: 163 12:38:55 -60.323262 0.0038 MDMin: 164 12:38:56 -60.323393 0.0039 MDMin: 165 12:38:57 -60.323525 0.0039 MDMin: 166 12:38:58 -60.323659 0.0040 MDMin: 167 12:38:58 -60.323795 0.0040 MDMin: 168 12:38:59 -60.323934 0.0041 MDMin: 169 12:39:00 -60.324075 0.0041 MDMin: 170 12:39:01 -60.324218 0.0041 MDMin: 171 12:39:02 -60.324364 0.0042 MDMin: 172 12:39:03 -60.324513 0.0042 MDMin: 173 12:39:04 -60.324664 0.0042 MDMin: 174 12:39:05 -60.324818 0.0043 MDMin: 175 12:39:06 -60.324975 0.0043 MDMin: 176 12:39:07 -60.325134 0.0043 MDMin: 177 12:39:08 -60.325297 0.0043 MDMin: 178 12:39:09 -60.325463 0.0043 MDMin: 179 12:39:10 -60.325633 0.0043 MDMin: 180 12:39:10 -60.325806 0.0043 MDMin: 181 12:39:11 -60.325982 0.0042 MDMin: 182 12:39:12 -60.326162 0.0042 MDMin: 183 12:39:13 -60.326347 0.0042 MDMin: 184 12:39:14 -60.326535 0.0041 MDMin: 185 12:39:15 -60.326727 0.0040 MDMin: 186 12:39:16 -60.326924 0.0040 MDMin: 187 12:39:17 -60.327126 0.0039 MDMin: 188 12:39:17 -60.327333 0.0038 MDMin: 189 12:39:18 -60.327545 0.0037 MDMin: 190 12:39:19 -60.327762 0.0036 MDMin: 191 12:39:19 -60.327985 0.0034 MDMin: 192 12:39:20 -60.328214 0.0033 MDMin: 193 12:39:20 -60.328449 0.0032 MDMin: 194 12:39:21 -60.328691 0.0031 MDMin: 195 12:39:21 -60.328940 0.0030 MDMin: 196 12:39:22 -60.329196 0.0028 MDMin: 197 12:39:22 -60.329460 0.0027 MDMin: 198 12:39:23 -60.329732 0.0026 MDMin: 199 12:39:23 -60.330012 0.0025 MDMin: 200 12:39:24 -60.330301 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 60.330131 Iterations: 15 Function evaluations: 30 Formation Energy: -0.08663250699490277 Migration Energy: 0.0024830340371693183 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, -0.009963756121145195, -0.02522034160043063] [7, 0.009895079176224897, -0.07303946388703508] [8, 0.0024830340371693183, -0.08663250699490277] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.009963756121145195, 0.009895079176224897] Fitting Results: (array([ 0.04367074, -11.58505031]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [0.009895079176224897, 0.0024830340371693183] Fitting Results: (array([-0.01256035, 7.70221136]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.009963756121145195, 0.009895079176224897, 0.0024830340371693183] Fitting Results: (array([ 0.01809408, -5.46080938]), array([9.17899672e-05]), 2, array([1.73205949, 0.00191729])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.02522034160043063, -0.07303946388703508] Fitting Results: (array([-0.15436962, 27.89624513]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.07303946388703508, -0.08663250699490277] Fitting Results: (array([-0.11422075, 14.12518259]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.02522034160043063, -0.07303946388703508, -0.08663250699490277] Fitting Results: (array([-0.13610795, 23.52355054]), array([4.67938707e-05]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [-0.012560347517245267, 0.030654431641186548] Vacancy Formation Energy: [-0.11422075424933245, 0.021887196976331208] 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" -0.012560347517245267 "source-unit" "eV" "source-std-uncert-value" 0.030654431641186548 } "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" [ "sc" ] } "host-a" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "host-b" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "host-c" { "source-value" 4.470921441912651 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } { "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" -0.11422075424933245 "source-unit" "eV" "source-std-uncert-value" 0.021887196976331208 } "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" [ "sc" ] } "host-a" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "host-b" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "host-c" { "source-value" 4.470921441912651 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.11789820296661928 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.470921441912651 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.470921441912651 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } ]