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: Au Sim_LAMMPS_ADP_StarikovGordeevLysogorskiy_2020_SiAuAl__SM_113843830602_000 fcc [4.149889349937439] 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 11:45:14 -982.253574 2.5936 MDMin: 1 11:45:15 -982.698562 1.6876 MDMin: 2 11:45:16 -983.127160 0.4090 MDMin: 3 11:45:16 -983.239193 0.1754 MDMin: 4 11:45:17 -983.270075 0.1854 MDMin: 5 11:45:19 -983.283381 0.0762 MDMin: 6 11:45:20 -983.294491 0.0654 MDMin: 7 11:45:21 -983.304868 0.0591 MDMin: 8 11:45:22 -983.312891 0.1057 MDMin: 9 11:45:23 -983.316954 0.0672 MDMin: 10 11:45:24 -983.318942 0.0348 MDMin: 11 11:45:25 -983.321552 0.0325 MDMin: 12 11:45:26 -983.324768 0.0294 MDMin: 13 11:45:26 -983.328263 0.0382 MDMin: 14 11:45:27 -983.331239 0.0788 MDMin: 15 11:45:28 -983.332472 0.0332 MDMin: 16 11:45:29 -983.333502 0.0226 MDMin: 17 11:45:30 -983.334922 0.0216 MDMin: 18 11:45:31 -983.336705 0.0203 MDMin: 19 11:45:31 -983.338717 0.0248 MDMin: 20 11:45:33 -983.340610 0.0445 MDMin: 21 11:45:34 -983.341589 0.0337 MDMin: 22 11:45:35 -983.342167 0.0172 MDMin: 23 11:45:37 -983.343020 0.0164 MDMin: 24 11:45:41 -983.344159 0.0168 MDMin: 25 11:45:45 -983.345509 0.0161 MDMin: 26 11:45:49 -983.347027 0.0179 MDMin: 27 11:45:53 -983.348476 0.0356 MDMin: 28 11:45:57 -983.349142 0.0342 MDMin: 29 11:45:59 -983.349338 0.0178 MDMin: 30 11:46:04 -983.349754 0.0145 MDMin: 31 11:46:10 -983.350314 0.0138 MDMin: 32 11:46:15 -983.351001 0.0137 MDMin: 33 11:46:19 -983.351764 0.0161 MDMin: 34 11:46:23 -983.352458 0.0254 MDMin: 35 11:46:27 -983.352809 0.0195 MDMin: 36 11:46:33 -983.353030 0.0119 MDMin: 37 11:46:36 -983.353341 0.0115 MDMin: 38 11:46:40 -983.353755 0.0112 MDMin: 39 11:46:45 -983.354245 0.0114 MDMin: 40 11:46:51 -983.354792 0.0118 MDMin: 41 11:46:53 -983.355254 0.0239 MDMin: 42 11:46:58 -983.355413 0.0094 MDMin: 43 11:47:01 -983.355577 0.0097 MDMin: 44 11:47:05 -983.355790 0.0088 MDMin: 45 11:47:07 -983.356064 0.0094 MDMin: 46 11:47:08 -983.356363 0.0092 MDMin: 47 11:47:09 -983.356654 0.0168 MDMin: 48 11:47:10 -983.356793 0.0139 MDMin: 49 11:47:11 -983.356871 0.0077 MDMin: 50 11:47:13 -983.356989 0.0076 MDMin: 51 11:47:18 -983.357150 0.0073 MDMin: 52 11:47:22 -983.357347 0.0070 MDMin: 53 11:47:26 -983.357575 0.0065 MDMin: 54 11:47:30 -983.357822 0.0068 MDMin: 55 11:47:32 -983.358033 0.0159 MDMin: 56 11:47:33 -983.358132 0.0119 MDMin: 57 11:47:37 -983.358150 0.0079 MDMin: 58 11:47:40 -983.358195 0.0054 MDMin: 59 11:47:44 -983.358256 0.0053 MDMin: 60 11:47:48 -983.358340 0.0051 MDMin: 61 11:47:52 -983.358439 0.0049 MDMin: 62 11:47:54 -983.358551 0.0098 MDMin: 63 11:47:54 -983.358662 0.0378 MDMin: 64 11:47:55 -983.358705 0.0358 MDMin: 65 11:47:59 -983.358712 0.0225 MDMin: 66 11:48:03 -983.358734 0.0051 MDMin: 67 11:48:07 -983.358767 0.0043 MDMin: 68 11:48:12 -983.358810 0.0059 MDMin: 69 11:48:15 -983.358861 0.0122 MDMin: 70 11:48:15 -983.358910 0.0266 MDMin: 71 11:48:16 -983.358932 0.0149 MDMin: 72 11:48:19 -983.358948 0.0035 MDMin: 73 11:48:21 -983.358971 0.0034 MDMin: 74 11:48:24 -983.359003 0.0039 MDMin: 75 11:48:28 -983.359041 0.0082 MDMin: 76 11:48:32 -983.359080 0.0212 MDMin: 77 11:48:35 -983.359099 0.0196 MDMin: 78 11:48:36 -983.359107 0.0046 MDMin: 79 11:48:37 -983.359120 0.0032 MDMin: 80 11:48:38 -983.359142 0.0041 MDMin: 81 11:48:41 -983.359164 0.0077 MDMin: 82 11:48:42 -983.359190 0.0166 MDMin: 83 11:48:44 -983.359202 0.0139 MDMin: 84 11:48:45 -983.359210 0.0024 MDMin: 85 11:48:48 -983.359220 0.0024 MDMin: 86 11:48:50 -983.359236 0.0023 MDMin: 87 11:48:55 -983.359254 0.0022 MDMin: 88 11:48:57 -983.359275 0.0046 MDMin: 89 11:49:02 -983.359296 0.0159 MDMin: 90 11:49:05 -983.359307 0.0173 MDMin: 91 11:49:09 -983.359309 0.0109 MDMin: 92 11:49:12 -983.359313 0.0025 MDMin: 93 11:49:14 -983.359320 0.0020 MDMin: 94 11:49:17 -983.359328 0.0027 MDMin: 95 11:49:20 -983.359339 0.0054 MDMin: 96 11:49:22 -983.359348 0.0118 MDMin: 97 11:49:23 -983.359354 0.0082 MDMin: 98 11:49:24 -983.359357 0.0016 MDMin: 99 11:49:25 -983.359361 0.0015 MDMin: 100 11:49:25 -983.359367 0.0015 MDMin: 101 11:49:26 -983.359374 0.0022 MDMin: 102 11:49:27 -983.359382 0.0061 MDMin: 103 11:49:27 -983.359388 0.0140 MDMin: 104 11:49:28 -983.359390 0.0027 MDMin: 105 11:49:30 -983.359394 0.0022 MDMin: 106 11:49:31 -983.359397 0.0030 MDMin: 107 11:49:33 -983.359401 0.0051 MDMin: 108 11:49:34 -983.359404 0.0073 MDMin: 109 11:49:34 -983.359406 0.0031 MDMin: 110 11:49:35 -983.359408 0.0020 MDMin: 111 11:49:36 -983.359410 0.0022 MDMin: 112 11:49:37 -983.359413 0.0035 MDMin: 113 11:49:39 -983.359415 0.0058 MDMin: 114 11:49:40 -983.359417 0.0047 MDMin: 115 11:49:41 -983.359418 0.0018 MDMin: 116 11:49:42 -983.359420 0.0015 MDMin: 117 11:49:43 -983.359421 0.0020 MDMin: 118 11:49:43 -983.359423 0.0036 MDMin: 119 11:49:44 -983.359425 0.0057 MDMin: 120 11:49:45 -983.359426 0.0025 MDMin: 121 11:49:46 -983.359426 0.0015 MDMin: 122 11:49:46 -983.359428 0.0016 MDMin: 123 11:49:47 -983.359428 0.0024 MDMin: 124 11:49:48 -983.359430 0.0040 MDMin: 125 11:49:49 -983.359430 0.0040 MDMin: 126 11:49:50 -983.359431 0.0014 MDMin: 127 11:49:50 -983.359431 0.0011 MDMin: 128 11:49:51 -983.359432 0.0014 MDMin: 129 11:49:52 -983.359433 0.0023 MDMin: 130 11:49:53 -983.359433 0.0039 MDMin: 131 11:49:54 -983.359434 0.0026 MDMin: 132 11:49:55 -983.359434 0.0011 MDMin: 133 11:49:56 -983.359434 0.0010 Optimization terminated successfully. Current function value: 983.358683 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8840802452133403 Migration Energy: 0.3696203373026492 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 11:50:07 -1924.391934 2.5971 MDMin: 1 11:50:09 -1924.838088 1.6881 MDMin: 2 11:50:11 -1925.265252 0.4036 MDMin: 3 11:50:14 -1925.375987 0.1759 MDMin: 4 11:50:16 -1925.408409 0.1831 MDMin: 5 11:50:17 -1925.422320 0.0773 MDMin: 6 11:50:18 -1925.433693 0.0670 MDMin: 7 11:50:19 -1925.444198 0.0570 MDMin: 8 11:50:20 -1925.452260 0.0983 MDMin: 9 11:50:22 -1925.456241 0.0644 MDMin: 10 11:50:24 -1925.458224 0.0344 MDMin: 11 11:50:26 -1925.460850 0.0319 MDMin: 12 11:50:26 -1925.464049 0.0295 MDMin: 13 11:50:27 -1925.467451 0.0454 MDMin: 14 11:50:28 -1925.470285 0.0827 MDMin: 15 11:50:29 -1925.471249 0.0295 MDMin: 16 11:50:30 -1925.472263 0.0223 MDMin: 17 11:50:30 -1925.473627 0.0212 MDMin: 18 11:50:31 -1925.475311 0.0222 MDMin: 19 11:50:32 -1925.477126 0.0310 MDMin: 20 11:50:33 -1925.478633 0.0522 MDMin: 21 11:50:34 -1925.479269 0.0190 MDMin: 22 11:50:34 -1925.479983 0.0163 MDMin: 23 11:50:35 -1925.480916 0.0149 MDMin: 24 11:50:36 -1925.482055 0.0190 MDMin: 25 11:50:37 -1925.483261 0.0277 MDMin: 26 11:50:37 -1925.484234 0.0424 MDMin: 27 11:50:38 -1925.484665 0.0140 MDMin: 28 11:50:39 -1925.485196 0.0145 MDMin: 29 11:50:40 -1925.485884 0.0135 MDMin: 30 11:50:40 -1925.486725 0.0153 MDMin: 31 11:50:41 -1925.487618 0.0225 MDMin: 32 11:50:42 -1925.488337 0.0349 MDMin: 33 11:50:42 -1925.488646 0.0123 MDMin: 34 11:50:43 -1925.489028 0.0119 MDMin: 35 11:50:44 -1925.489515 0.0117 MDMin: 36 11:50:44 -1925.490110 0.0124 MDMin: 37 11:50:45 -1925.490743 0.0169 MDMin: 38 11:50:45 -1925.491285 0.0279 MDMin: 39 11:50:46 -1925.491522 0.0107 MDMin: 40 11:50:47 -1925.491795 0.0103 MDMin: 41 11:50:48 -1925.492145 0.0102 MDMin: 42 11:50:48 -1925.492585 0.0105 MDMin: 43 11:50:49 -1925.493060 0.0145 MDMin: 44 11:50:50 -1925.493486 0.0247 MDMin: 45 11:50:51 -1925.493689 0.0117 MDMin: 46 11:50:52 -1925.493887 0.0092 MDMin: 47 11:50:52 -1925.494139 0.0088 MDMin: 48 11:50:53 -1925.494460 0.0091 MDMin: 49 11:50:53 -1925.494819 0.0128 MDMin: 50 11:50:54 -1925.495158 0.0235 MDMin: 51 11:50:55 -1925.495351 0.0167 MDMin: 52 11:50:55 -1925.495486 0.0081 MDMin: 53 11:50:56 -1925.495672 0.0075 MDMin: 54 11:50:56 -1925.495913 0.0078 MDMin: 55 11:50:57 -1925.496204 0.0092 MDMin: 56 11:50:58 -1925.496512 0.0199 MDMin: 57 11:50:58 -1925.496740 0.0273 MDMin: 58 11:50:59 -1925.496833 0.0068 MDMin: 59 11:51:00 -1925.496973 0.0065 MDMin: 60 11:51:00 -1925.497160 0.0065 MDMin: 61 11:51:01 -1925.497392 0.0071 MDMin: 62 11:51:02 -1925.497655 0.0220 MDMin: 63 11:51:02 -1925.497904 0.0691 MDMin: 64 11:51:03 -1925.497982 0.0232 MDMin: 65 11:51:03 -1925.498047 0.0059 MDMin: 66 11:51:04 -1925.498151 0.0057 MDMin: 67 11:51:04 -1925.498288 0.0084 MDMin: 68 11:51:05 -1925.498457 0.0188 MDMin: 69 11:51:06 -1925.498629 0.0482 MDMin: 70 11:51:06 -1925.498721 0.0452 MDMin: 71 11:51:07 -1925.498759 0.0075 MDMin: 72 11:51:07 -1925.498832 0.0054 MDMin: 73 11:51:08 -1925.498937 0.0073 MDMin: 74 11:51:09 -1925.499065 0.0146 MDMin: 75 11:51:09 -1925.499207 0.0360 MDMin: 76 11:51:10 -1925.499298 0.0494 MDMin: 77 11:51:11 -1925.499332 0.0073 MDMin: 78 11:51:12 -1925.499394 0.0056 MDMin: 79 11:51:13 -1925.499482 0.0077 MDMin: 80 11:51:14 -1925.499589 0.0157 MDMin: 81 11:51:15 -1925.499700 0.0364 MDMin: 82 11:51:16 -1925.499766 0.0368 MDMin: 83 11:51:18 -1925.499795 0.0044 MDMin: 84 11:51:19 -1925.499848 0.0043 MDMin: 85 11:51:20 -1925.499922 0.0042 MDMin: 86 11:51:21 -1925.500016 0.0048 MDMin: 87 11:51:21 -1925.500125 0.0134 MDMin: 88 11:51:22 -1925.500235 0.0427 MDMin: 89 11:51:22 -1925.500282 0.0325 MDMin: 90 11:51:23 -1925.500298 0.0114 MDMin: 91 11:51:24 -1925.500333 0.0060 MDMin: 92 11:51:25 -1925.500383 0.0068 MDMin: 93 11:51:25 -1925.500445 0.0117 MDMin: 94 11:51:26 -1925.500514 0.0243 MDMin: 95 11:51:26 -1925.500562 0.0309 MDMin: 96 11:51:27 -1925.500586 0.0037 MDMin: 97 11:51:28 -1925.500619 0.0035 MDMin: 98 11:51:28 -1925.500668 0.0040 MDMin: 99 11:51:29 -1925.500727 0.0081 MDMin: 100 11:51:29 -1925.500794 0.0214 MDMin: 101 11:51:30 -1925.500843 0.0379 MDMin: 102 11:51:30 -1925.500857 0.0069 MDMin: 103 11:51:31 -1925.500885 0.0053 MDMin: 104 11:51:31 -1925.500924 0.0072 MDMin: 105 11:51:32 -1925.500967 0.0136 MDMin: 106 11:51:32 -1925.501011 0.0251 MDMin: 107 11:51:33 -1925.501034 0.0155 MDMin: 108 11:51:33 -1925.501054 0.0052 MDMin: 109 11:51:34 -1925.501078 0.0047 MDMin: 110 11:51:34 -1925.501113 0.0069 MDMin: 111 11:51:35 -1925.501150 0.0139 MDMin: 112 11:51:35 -1925.501186 0.0247 MDMin: 113 11:51:36 -1925.501202 0.0099 MDMin: 114 11:51:37 -1925.501220 0.0049 MDMin: 115 11:51:37 -1925.501242 0.0051 MDMin: 116 11:51:38 -1925.501273 0.0083 MDMin: 117 11:51:38 -1925.501303 0.0162 MDMin: 118 11:51:39 -1925.501328 0.0207 MDMin: 119 11:51:39 -1925.501339 0.0045 MDMin: 120 11:51:40 -1925.501356 0.0033 MDMin: 121 11:51:41 -1925.501378 0.0044 MDMin: 122 11:51:41 -1925.501406 0.0085 MDMin: 123 11:51:42 -1925.501433 0.0184 MDMin: 124 11:51:42 -1925.501451 0.0176 MDMin: 125 11:51:43 -1925.501459 0.0023 MDMin: 126 11:51:43 -1925.501473 0.0023 MDMin: 127 11:51:44 -1925.501492 0.0022 MDMin: 128 11:51:44 -1925.501516 0.0023 MDMin: 129 11:51:45 -1925.501545 0.0059 MDMin: 130 11:51:46 -1925.501573 0.0192 MDMin: 131 11:51:47 -1925.501589 0.0227 MDMin: 132 11:51:47 -1925.501593 0.0117 MDMin: 133 11:51:48 -1925.501600 0.0042 MDMin: 134 11:51:49 -1925.501612 0.0036 MDMin: 135 11:51:49 -1925.501625 0.0051 MDMin: 136 11:51:50 -1925.501642 0.0095 MDMin: 137 11:51:51 -1925.501656 0.0156 MDMin: 138 11:51:51 -1925.501665 0.0073 MDMin: 139 11:51:52 -1925.501672 0.0037 MDMin: 140 11:51:53 -1925.501682 0.0038 MDMin: 141 11:51:53 -1925.501694 0.0059 MDMin: 142 11:51:54 -1925.501708 0.0109 MDMin: 143 11:51:54 -1925.501718 0.0132 MDMin: 144 11:51:55 -1925.501724 0.0037 MDMin: 145 11:51:55 -1925.501731 0.0027 MDMin: 146 11:51:56 -1925.501740 0.0035 MDMin: 147 11:51:56 -1925.501751 0.0064 MDMin: 148 11:51:57 -1925.501763 0.0124 MDMin: 149 11:51:58 -1925.501770 0.0099 MDMin: 150 11:51:58 -1925.501774 0.0023 MDMin: 151 11:51:59 -1925.501780 0.0019 MDMin: 152 11:51:59 -1925.501788 0.0026 MDMin: 153 11:52:00 -1925.501798 0.0051 MDMin: 154 11:52:00 -1925.501808 0.0116 MDMin: 155 11:52:01 -1925.501815 0.0110 MDMin: 156 11:52:01 -1925.501818 0.0015 MDMin: 157 11:52:02 -1925.501823 0.0015 MDMin: 158 11:52:02 -1925.501829 0.0015 MDMin: 159 11:52:03 -1925.501838 0.0015 MDMin: 160 11:52:03 -1925.501847 0.0014 MDMin: 161 11:52:04 -1925.501857 0.0031 MDMin: 162 11:52:04 -1925.501862 0.0107 MDMin: 163 11:52:05 -1925.501873 0.0081 MDMin: 164 11:52:06 -1925.501875 0.0014 MDMin: 165 11:52:06 -1925.501878 0.0013 MDMin: 166 11:52:07 -1925.501883 0.0013 MDMin: 167 11:52:07 -1925.501888 0.0020 MDMin: 168 11:52:08 -1925.501894 0.0051 MDMin: 169 11:52:08 -1925.501900 0.0121 MDMin: 170 11:52:09 -1925.501902 0.0025 MDMin: 171 11:52:09 -1925.501904 0.0015 MDMin: 172 11:52:10 -1925.501908 0.0017 MDMin: 173 11:52:10 -1925.501911 0.0028 MDMin: 174 11:52:11 -1925.501916 0.0059 MDMin: 175 11:52:11 -1925.501919 0.0090 MDMin: 176 11:52:12 -1925.501921 0.0012 MDMin: 177 11:52:12 -1925.501922 0.0012 MDMin: 178 11:52:13 -1925.501925 0.0012 MDMin: 179 11:52:13 -1925.501928 0.0021 MDMin: 180 11:52:14 -1925.501932 0.0049 MDMin: 181 11:52:14 -1925.501935 0.0093 MDMin: 182 11:52:15 -1925.501937 0.0012 MDMin: 183 11:52:15 -1925.501938 0.0012 MDMin: 184 11:52:16 -1925.501940 0.0012 MDMin: 185 11:52:16 -1925.501943 0.0013 MDMin: 186 11:52:17 -1925.501945 0.0014 MDMin: 187 11:52:17 -1925.501948 0.0027 MDMin: 188 11:52:18 -1925.501950 0.0068 MDMin: 189 11:52:18 -1925.501953 0.0011 MDMin: 190 11:52:19 -1925.501954 0.0011 MDMin: 191 11:52:19 -1925.501956 0.0011 MDMin: 192 11:52:20 -1925.501957 0.0019 MDMin: 193 11:52:20 -1925.501959 0.0041 MDMin: 194 11:52:21 -1925.501960 0.0057 MDMin: 195 11:52:21 -1925.501961 0.0012 MDMin: 196 11:52:22 -1925.501962 0.0012 MDMin: 197 11:52:22 -1925.501963 0.0012 MDMin: 198 11:52:23 -1925.501964 0.0011 MDMin: 199 11:52:23 -1925.501965 0.0011 MDMin: 200 11:52:24 -1925.501966 0.0020 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1925.501286 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8810806003232301 Migration Energy: 0.3689253553384333 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:52:29 -3329.877160 2.5978 MDMin: 1 11:52:30 -3330.323457 1.6873 MDMin: 2 11:52:30 -3330.750154 0.4021 MDMin: 3 11:52:31 -3330.860506 0.1766 MDMin: 4 11:52:31 -3330.893250 0.1813 MDMin: 5 11:52:32 -3330.907444 0.0791 MDMin: 6 11:52:33 -3330.918874 0.0670 MDMin: 7 11:52:33 -3330.929365 0.0573 MDMin: 8 11:52:34 -3330.937438 0.1000 MDMin: 9 11:52:34 -3330.941557 0.0663 MDMin: 10 11:52:35 -3330.943607 0.0345 MDMin: 11 11:52:35 -3330.946316 0.0320 MDMin: 12 11:52:36 -3330.949530 0.0296 MDMin: 13 11:52:36 -3330.952977 0.0492 MDMin: 14 11:52:37 -3330.955707 0.0841 MDMin: 15 11:52:38 -3330.956620 0.0256 MDMin: 16 11:52:38 -3330.957740 0.0225 MDMin: 17 11:52:39 -3330.959241 0.0212 MDMin: 18 11:52:40 -3330.961012 0.0242 MDMin: 19 11:52:40 -3330.962869 0.0368 MDMin: 20 11:52:41 -3330.964179 0.0542 MDMin: 21 11:52:41 -3330.964687 0.0163 MDMin: 22 11:52:42 -3330.965452 0.0157 MDMin: 23 11:52:42 -3330.966467 0.0161 MDMin: 24 11:52:43 -3330.967691 0.0141 MDMin: 25 11:52:43 -3330.969064 0.0136 MDMin: 26 11:52:44 -3330.970507 0.0258 MDMin: 27 11:52:44 -3330.971579 0.0567 MDMin: 28 11:52:45 -3330.971789 0.0205 MDMin: 29 11:52:46 -3330.972232 0.0160 MDMin: 30 11:52:46 -3330.972701 0.0125 MDMin: 31 11:52:47 -3330.973244 0.0158 MDMin: 32 11:52:47 -3330.973791 0.0175 MDMin: 33 11:52:48 -3330.974277 0.0227 MDMin: 34 11:52:49 -3330.974612 0.0153 MDMin: 35 11:52:49 -3330.974923 0.0126 MDMin: 36 11:52:50 -3330.975269 0.0107 MDMin: 37 11:52:50 -3330.975672 0.0134 MDMin: 38 11:52:51 -3330.976088 0.0159 MDMin: 39 11:52:51 -3330.976450 0.0201 MDMin: 40 11:52:52 -3330.976704 0.0126 MDMin: 41 11:52:52 -3330.976948 0.0101 MDMin: 42 11:52:53 -3330.977234 0.0092 MDMin: 43 11:52:53 -3330.977560 0.0115 MDMin: 44 11:52:54 -3330.977897 0.0148 MDMin: 45 11:52:54 -3330.978173 0.0168 MDMin: 46 11:52:55 -3330.978367 0.0100 MDMin: 47 11:52:55 -3330.978559 0.0083 MDMin: 48 11:52:56 -3330.978794 0.0078 MDMin: 49 11:52:56 -3330.979058 0.0107 MDMin: 50 11:52:57 -3330.979331 0.0163 MDMin: 51 11:52:57 -3330.979539 0.0180 MDMin: 52 11:52:58 -3330.979688 0.0094 MDMin: 53 11:52:58 -3330.979847 0.0075 MDMin: 54 11:52:59 -3330.980048 0.0079 MDMin: 55 11:53:00 -3330.980276 0.0116 MDMin: 56 11:53:00 -3330.980508 0.0181 MDMin: 57 11:53:01 -3330.980677 0.0176 MDMin: 58 11:53:01 -3330.980799 0.0080 MDMin: 59 11:53:02 -3330.980940 0.0065 MDMin: 60 11:53:03 -3330.981118 0.0070 MDMin: 61 11:53:04 -3330.981322 0.0108 MDMin: 62 11:53:05 -3330.981522 0.0172 MDMin: 63 11:53:06 -3330.981665 0.0161 MDMin: 64 11:53:07 -3330.981763 0.0068 MDMin: 65 11:53:07 -3330.981884 0.0069 MDMin: 66 11:53:08 -3330.982033 0.0110 MDMin: 67 11:53:08 -3330.982206 0.0223 MDMin: 68 11:53:09 -3330.982359 0.0413 MDMin: 69 11:53:10 -3330.982445 0.0248 MDMin: 70 11:53:11 -3330.982520 0.0119 MDMin: 71 11:53:11 -3330.982623 0.0118 MDMin: 72 11:53:12 -3330.982749 0.0181 MDMin: 73 11:53:13 -3330.982889 0.0332 MDMin: 74 11:53:13 -3330.982996 0.0411 MDMin: 75 11:53:14 -3330.983059 0.0132 MDMin: 76 11:53:14 -3330.983136 0.0093 MDMin: 77 11:53:15 -3330.983241 0.0121 MDMin: 78 11:53:15 -3330.983366 0.0220 MDMin: 79 11:53:16 -3330.983489 0.0399 MDMin: 80 11:53:17 -3330.983563 0.0287 MDMin: 81 11:53:18 -3330.983617 0.0093 MDMin: 82 11:53:19 -3330.983693 0.0080 MDMin: 83 11:53:20 -3330.983793 0.0118 MDMin: 84 11:53:21 -3330.983911 0.0233 MDMin: 85 11:53:22 -3330.984018 0.0415 MDMin: 86 11:53:23 -3330.984075 0.0195 MDMin: 87 11:53:23 -3330.984127 0.0088 MDMin: 88 11:53:24 -3330.984200 0.0088 MDMin: 89 11:53:24 -3330.984293 0.0140 MDMin: 90 11:53:25 -3330.984396 0.0271 MDMin: 91 11:53:26 -3330.984478 0.0373 MDMin: 92 11:53:26 -3330.984521 0.0102 MDMin: 93 11:53:27 -3330.984575 0.0070 MDMin: 94 11:53:28 -3330.984650 0.0090 MDMin: 95 11:53:29 -3330.984741 0.0166 MDMin: 96 11:53:30 -3330.984833 0.0326 MDMin: 97 11:53:32 -3330.984891 0.0288 MDMin: 98 11:53:33 -3330.984927 0.0057 MDMin: 99 11:53:34 -3330.984979 0.0046 MDMin: 100 11:53:35 -3330.985050 0.0065 MDMin: 101 11:53:36 -3330.985138 0.0136 MDMin: 102 11:53:37 -3330.985230 0.0317 MDMin: 103 11:53:38 -3330.985287 0.0336 MDMin: 104 11:53:39 -3330.985311 0.0033 MDMin: 105 11:53:40 -3330.985356 0.0032 MDMin: 106 11:53:40 -3330.985419 0.0032 MDMin: 107 11:53:41 -3330.985499 0.0041 MDMin: 108 11:53:42 -3330.985594 0.0112 MDMin: 109 11:53:42 -3330.985693 0.0358 MDMin: 110 11:53:43 -3330.985741 0.0375 MDMin: 111 11:53:43 -3330.985754 0.0166 MDMin: 112 11:53:44 -3330.985785 0.0073 MDMin: 113 11:53:45 -3330.985829 0.0070 MDMin: 114 11:53:46 -3330.985882 0.0107 MDMin: 115 11:53:47 -3330.985943 0.0201 MDMin: 116 11:53:47 -3330.985992 0.0281 MDMin: 117 11:53:48 -3330.986020 0.0095 MDMin: 118 11:53:49 -3330.986052 0.0062 MDMin: 119 11:53:50 -3330.986095 0.0075 MDMin: 120 11:53:51 -3330.986148 0.0130 MDMin: 121 11:53:51 -3330.986201 0.0240 MDMin: 122 11:53:52 -3330.986236 0.0215 MDMin: 123 11:53:52 -3330.986259 0.0059 MDMin: 124 11:53:53 -3330.986290 0.0047 MDMin: 125 11:53:54 -3330.986332 0.0066 MDMin: 126 11:53:54 -3330.986383 0.0130 MDMin: 127 11:53:55 -3330.986433 0.0257 MDMin: 128 11:53:55 -3330.986462 0.0182 MDMin: 129 11:53:56 -3330.986481 0.0043 MDMin: 130 11:53:56 -3330.986510 0.0036 MDMin: 131 11:53:57 -3330.986548 0.0053 MDMin: 132 11:53:57 -3330.986596 0.0109 MDMin: 133 11:53:58 -3330.986642 0.0242 MDMin: 134 11:53:59 -3330.986671 0.0211 MDMin: 135 11:53:59 -3330.986686 0.0024 MDMin: 136 11:54:00 -3330.986710 0.0024 MDMin: 137 11:54:00 -3330.986744 0.0024 MDMin: 138 11:54:01 -3330.986787 0.0027 MDMin: 139 11:54:02 -3330.986838 0.0073 MDMin: 140 11:54:03 -3330.986891 0.0238 MDMin: 141 11:54:04 -3330.986922 0.0310 MDMin: 142 11:54:05 -3330.986928 0.0153 MDMin: 143 11:54:05 -3330.986944 0.0059 MDMin: 144 11:54:06 -3330.986966 0.0050 MDMin: 145 11:54:06 -3330.986993 0.0069 MDMin: 146 11:54:07 -3330.987026 0.0125 MDMin: 147 11:54:08 -3330.987054 0.0200 MDMin: 148 11:54:08 -3330.987072 0.0106 MDMin: 149 11:54:09 -3330.987087 0.0052 MDMin: 150 11:54:09 -3330.987108 0.0052 MDMin: 151 11:54:10 -3330.987134 0.0079 MDMin: 152 11:54:10 -3330.987163 0.0142 MDMin: 153 11:54:11 -3330.987186 0.0183 MDMin: 154 11:54:11 -3330.987199 0.0067 MDMin: 155 11:54:12 -3330.987215 0.0044 MDMin: 156 11:54:13 -3330.987236 0.0053 MDMin: 157 11:54:13 -3330.987261 0.0090 MDMin: 158 11:54:14 -3330.987287 0.0162 MDMin: 159 11:54:14 -3330.987304 0.0148 MDMin: 160 11:54:15 -3330.987315 0.0045 MDMin: 161 11:54:15 -3330.987331 0.0035 MDMin: 162 11:54:16 -3330.987351 0.0047 MDMin: 163 11:54:16 -3330.987375 0.0086 MDMin: 164 11:54:17 -3330.987399 0.0164 MDMin: 165 11:54:18 -3330.987414 0.0135 MDMin: 166 11:54:19 -3330.987424 0.0031 MDMin: 167 11:54:19 -3330.987438 0.0023 MDMin: 168 11:54:20 -3330.987455 0.0028 MDMin: 169 11:54:21 -3330.987478 0.0061 MDMin: 170 11:54:22 -3330.987501 0.0153 MDMin: 171 11:54:23 -3330.987516 0.0180 MDMin: 172 11:54:24 -3330.987523 0.0023 MDMin: 173 11:54:24 -3330.987533 0.0017 MDMin: 174 11:54:25 -3330.987549 0.0021 MDMin: 175 11:54:26 -3330.987568 0.0040 MDMin: 176 11:54:27 -3330.987591 0.0099 MDMin: 177 11:54:28 -3330.987609 0.0204 MDMin: 178 11:54:29 -3330.987616 0.0018 MDMin: 179 11:54:30 -3330.987626 0.0016 MDMin: 180 11:54:30 -3330.987639 0.0017 MDMin: 181 11:54:31 -3330.987656 0.0029 MDMin: 182 11:54:32 -3330.987676 0.0073 MDMin: 183 11:54:32 -3330.987695 0.0178 MDMin: 184 11:54:33 -3330.987703 0.0067 MDMin: 185 11:54:34 -3330.987709 0.0020 MDMin: 186 11:54:35 -3330.987719 0.0017 MDMin: 187 11:54:35 -3330.987731 0.0023 MDMin: 188 11:54:36 -3330.987746 0.0043 MDMin: 189 11:54:36 -3330.987762 0.0092 MDMin: 190 11:54:37 -3330.987773 0.0110 MDMin: 191 11:54:38 -3330.987778 0.0017 MDMin: 192 11:54:38 -3330.987784 0.0016 MDMin: 193 11:54:39 -3330.987795 0.0018 MDMin: 194 11:54:39 -3330.987807 0.0035 MDMin: 195 11:54:41 -3330.987822 0.0088 MDMin: 196 11:54:41 -3330.987833 0.0154 MDMin: 197 11:54:42 -3330.987837 0.0018 MDMin: 198 11:54:43 -3330.987843 0.0018 MDMin: 199 11:54:43 -3330.987852 0.0019 MDMin: 200 11:54:44 -3330.987863 0.0035 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3330.987160 Iterations: 15 Function evaluations: 30 Formation Energy: 0.8810299054575808 Migration Energy: 0.36901414923977427 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.3696203373026492, 0.8840802452133403] [5, 0.3689253553384333, 0.8810806003232301] [6, 0.36901414923977427, 0.8810299054575808] [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: [0.3696203373026492, 0.3689253553384333] Fitting Results: (array([0.36819619, 0.09114518]), 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: [0.3689253553384333, 0.36901414923977427] Fitting Results: (array([ 0.36913612, -0.02634544]), 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: [0.3696203373026492, 0.3689253553384333, 0.36901414923977427] Fitting Results: (array([0.36860958, 0.06126755]), array([4.78826875e-08]), 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: [0.8840802452133403, 0.8810806003232301] Fitting Results: (array([0.87793343, 0.39339605]), 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: [0.8810806003232301, 0.8810299054575808] Fitting Results: (array([0.88096027, 0.01504133]), 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: [0.8840802452133403, 0.8810806003232301, 0.8810299054575808] Fitting Results: (array([0.87926467, 0.29718123]), array([4.96558523e-07]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.3691361188844735, 0.0005265356043486213] Vacancy Formation Energy: [0.8809602696531178, 0.0016956011608890709] 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" 0.3691361188844735 "source-unit" "eV" "source-std-uncert-value" 0.0005265356043486213 } "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" 4.149889349937439 "source-unit" "angstrom" } "host-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "host-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } } { "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" 0.8809602696531178 "source-unit" "eV" "source-std-uncert-value" 0.0016956011608890709 } "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" 4.149889349937439 "source-unit" "angstrom" } "host-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "host-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } "reservoir-cohesive-potential-energy" { "source-value" -15.44490013630896 "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" 4.149889349937439 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.149889349937439 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.149889349937439 "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" [ "Au" ] } } ]