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: Ti MEAM_LAMMPS_SunRamachandranWick_2018_TiAl__MO_022920256108_002 hcp [2.950806888495573, 4.818647470869233] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 10:30:04 -1203.472467 2.4303 MDMin: 1 10:30:04 -1203.905765 1.7210 MDMin: 2 10:30:05 -1204.423184 0.4477 MDMin: 3 10:30:05 -1204.567873 0.3125 MDMin: 4 10:30:06 -1204.587525 0.2220 MDMin: 5 10:30:06 -1204.605646 0.1576 MDMin: 6 10:30:07 -1204.612255 0.1114 MDMin: 7 10:30:08 -1204.617581 0.1354 MDMin: 8 10:30:08 -1204.619915 0.2267 MDMin: 9 10:30:09 -1204.620601 0.0889 MDMin: 10 10:30:09 -1204.621845 0.1048 MDMin: 11 10:30:10 -1204.622671 0.1010 MDMin: 12 10:30:11 -1204.623458 0.1139 MDMin: 13 10:30:11 -1204.624127 0.1253 MDMin: 14 10:30:11 -1204.624581 0.1069 MDMin: 15 10:30:11 -1204.624967 0.0699 MDMin: 16 10:30:12 -1204.625407 0.0702 MDMin: 17 10:30:12 -1204.625838 0.0928 MDMin: 18 10:30:13 -1204.626144 0.0742 MDMin: 19 10:30:14 -1204.626389 0.0420 MDMin: 20 10:30:14 -1204.626685 0.0428 MDMin: 21 10:30:15 -1204.627000 0.0591 MDMin: 22 10:30:16 -1204.627230 0.0536 MDMin: 23 10:30:17 -1204.627387 0.0234 MDMin: 24 10:30:17 -1204.627588 0.0240 MDMin: 25 10:30:18 -1204.627825 0.0354 MDMin: 26 10:30:19 -1204.628011 0.0442 MDMin: 27 10:30:19 -1204.628116 0.0155 MDMin: 28 10:30:20 -1204.628252 0.0132 MDMin: 29 10:30:21 -1204.628429 0.0211 MDMin: 30 10:30:22 -1204.628588 0.0314 MDMin: 31 10:30:23 -1204.628669 0.0146 MDMin: 32 10:30:23 -1204.628758 0.0086 MDMin: 33 10:30:24 -1204.628881 0.0124 MDMin: 34 10:30:25 -1204.629013 0.0197 MDMin: 35 10:30:26 -1204.629096 0.0180 MDMin: 36 10:30:26 -1204.629150 0.0072 MDMin: 37 10:30:27 -1204.629237 0.0069 MDMin: 38 10:30:28 -1204.629352 0.0100 MDMin: 39 10:30:28 -1204.629455 0.0194 MDMin: 40 10:30:28 -1204.629499 0.0061 MDMin: 41 10:30:29 -1204.629554 0.0059 MDMin: 42 10:30:30 -1204.629635 0.0062 MDMin: 43 10:30:31 -1204.629724 0.0116 MDMin: 44 10:30:31 -1204.629778 0.0105 MDMin: 45 10:30:32 -1204.629809 0.0054 MDMin: 46 10:30:33 -1204.629865 0.0053 MDMin: 47 10:30:34 -1204.629946 0.0051 MDMin: 48 10:30:35 -1204.630034 0.0111 MDMin: 49 10:30:36 -1204.630073 0.0095 MDMin: 50 10:30:36 -1204.630092 0.0047 MDMin: 51 10:30:37 -1204.630138 0.0045 MDMin: 52 10:30:37 -1204.630205 0.0043 MDMin: 53 10:30:38 -1204.630283 0.0085 MDMin: 54 10:30:39 -1204.630325 0.0121 MDMin: 55 10:30:40 -1204.630336 0.0042 MDMin: 56 10:30:40 -1204.630372 0.0045 MDMin: 57 10:30:41 -1204.630410 0.0060 MDMin: 58 10:30:42 -1204.630441 0.0053 MDMin: 59 10:30:43 -1204.630466 0.0039 MDMin: 60 10:30:43 -1204.630496 0.0037 MDMin: 61 10:30:44 -1204.630530 0.0050 MDMin: 62 10:30:44 -1204.630560 0.0055 MDMin: 63 10:30:45 -1204.630583 0.0041 MDMin: 64 10:30:46 -1204.630607 0.0033 MDMin: 65 10:30:47 -1204.630635 0.0041 MDMin: 66 10:30:48 -1204.630664 0.0051 MDMin: 67 10:30:48 -1204.630687 0.0045 MDMin: 68 10:30:50 -1204.630706 0.0030 MDMin: 69 10:30:50 -1204.630730 0.0032 MDMin: 70 10:30:51 -1204.630756 0.0043 MDMin: 71 10:30:52 -1204.630779 0.0049 MDMin: 72 10:30:53 -1204.630796 0.0031 MDMin: 73 10:30:53 -1204.630815 0.0026 MDMin: 74 10:30:54 -1204.630838 0.0034 MDMin: 75 10:30:54 -1204.630861 0.0046 MDMin: 76 10:30:55 -1204.630877 0.0035 MDMin: 77 10:30:55 -1204.630892 0.0023 MDMin: 78 10:30:56 -1204.630912 0.0026 MDMin: 79 10:30:57 -1204.630933 0.0037 MDMin: 80 10:30:58 -1204.630951 0.0041 MDMin: 81 10:30:59 -1204.630963 0.0022 MDMin: 82 10:30:59 -1204.630979 0.0021 MDMin: 83 10:31:01 -1204.630998 0.0028 MDMin: 84 10:31:01 -1204.631016 0.0040 MDMin: 85 10:31:02 -1204.631029 0.0026 MDMin: 86 10:31:02 -1204.631041 0.0018 MDMin: 87 10:31:03 -1204.631057 0.0020 MDMin: 88 10:31:04 -1204.631074 0.0032 MDMin: 89 10:31:05 -1204.631088 0.0032 MDMin: 90 10:31:06 -1204.631098 0.0017 MDMin: 91 10:31:07 -1204.631110 0.0015 MDMin: 92 10:31:08 -1204.631127 0.0024 MDMin: 93 10:31:09 -1204.631142 0.0032 MDMin: 94 10:31:09 -1204.631151 0.0021 MDMin: 95 10:31:10 -1204.631161 0.0013 MDMin: 96 10:31:11 -1204.631174 0.0017 MDMin: 97 10:31:12 -1204.631189 0.0024 MDMin: 98 10:31:12 -1204.631200 0.0028 MDMin: 99 10:31:13 -1204.631208 0.0012 MDMin: 100 10:31:14 -1204.631218 0.0012 MDMin: 101 10:31:15 -1204.631232 0.0017 MDMin: 102 10:31:16 -1204.631245 0.0029 MDMin: 103 10:31:17 -1204.631253 0.0016 MDMin: 104 10:31:17 -1204.631260 0.0011 MDMin: 105 10:31:18 -1204.631271 0.0013 MDMin: 106 10:31:19 -1204.631284 0.0021 MDMin: 107 10:31:20 -1204.631294 0.0024 MDMin: 108 10:31:21 -1204.631300 0.0010 MDMin: 109 10:31:22 -1204.631308 0.0010 MDMin: 110 10:31:22 -1204.631320 0.0015 MDMin: 111 10:31:23 -1204.631332 0.0026 MDMin: 112 10:31:24 -1204.631338 0.0016 MDMin: 113 10:31:25 -1204.631344 0.0009 Optimization terminated successfully. Current function value: 1204.620797 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7254520457152012 Migration Energy: 1.320095868717999 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:31:29 -2086.185377 2.4337 MDMin: 1 10:31:30 -2086.619774 1.7220 MDMin: 2 10:31:30 -2087.137764 0.4464 MDMin: 3 10:31:31 -2087.282258 0.3123 MDMin: 4 10:31:32 -2087.303551 0.2104 MDMin: 5 10:31:33 -2087.321314 0.1636 MDMin: 6 10:31:33 -2087.328169 0.1152 MDMin: 7 10:31:34 -2087.333763 0.1682 MDMin: 8 10:31:35 -2087.335913 0.2385 MDMin: 9 10:31:36 -2087.336678 0.1128 MDMin: 10 10:31:37 -2087.337968 0.1160 MDMin: 11 10:31:38 -2087.338773 0.0856 MDMin: 12 10:31:39 -2087.339632 0.0987 MDMin: 13 10:31:40 -2087.340417 0.1413 MDMin: 14 10:31:41 -2087.340909 0.1171 MDMin: 15 10:31:43 -2087.341280 0.0540 MDMin: 16 10:31:44 -2087.341781 0.0580 MDMin: 17 10:31:45 -2087.342333 0.0990 MDMin: 18 10:31:46 -2087.342695 0.0963 MDMin: 19 10:31:47 -2087.342909 0.0251 MDMin: 20 10:31:47 -2087.343241 0.0264 MDMin: 21 10:31:48 -2087.343668 0.0502 MDMin: 22 10:31:49 -2087.344002 0.0849 MDMin: 23 10:31:50 -2087.344130 0.0129 MDMin: 24 10:31:50 -2087.344349 0.0121 MDMin: 25 10:31:50 -2087.344659 0.0220 MDMin: 26 10:31:51 -2087.344965 0.0517 MDMin: 27 10:31:52 -2087.345080 0.0261 MDMin: 28 10:31:52 -2087.345161 0.0085 MDMin: 29 10:31:53 -2087.345319 0.0081 MDMin: 30 10:31:54 -2087.345541 0.0090 MDMin: 31 10:31:55 -2087.345786 0.0275 MDMin: 32 10:31:55 -2087.345897 0.0328 MDMin: 33 10:31:56 -2087.345925 0.0133 MDMin: 34 10:31:57 -2087.346017 0.0149 MDMin: 35 10:31:57 -2087.346094 0.0118 MDMin: 36 10:31:58 -2087.346167 0.0101 MDMin: 37 10:31:59 -2087.346243 0.0100 MDMin: 38 10:32:00 -2087.346319 0.0116 MDMin: 39 10:32:01 -2087.346384 0.0103 MDMin: 40 10:32:02 -2087.346440 0.0081 MDMin: 41 10:32:03 -2087.346500 0.0078 MDMin: 42 10:32:03 -2087.346563 0.0090 MDMin: 43 10:32:04 -2087.346619 0.0092 MDMin: 44 10:32:04 -2087.346665 0.0071 MDMin: 45 10:32:05 -2087.346711 0.0062 MDMin: 46 10:32:05 -2087.346763 0.0070 MDMin: 47 10:32:06 -2087.346813 0.0080 MDMin: 48 10:32:06 -2087.346853 0.0067 MDMin: 49 10:32:07 -2087.346891 0.0053 MDMin: 50 10:32:08 -2087.346933 0.0054 MDMin: 51 10:32:09 -2087.346977 0.0067 MDMin: 52 10:32:10 -2087.347015 0.0065 MDMin: 53 10:32:11 -2087.347046 0.0048 MDMin: 54 10:32:11 -2087.347080 0.0043 MDMin: 55 10:32:12 -2087.347119 0.0054 MDMin: 56 10:32:13 -2087.347154 0.0062 MDMin: 57 10:32:14 -2087.347182 0.0047 MDMin: 58 10:32:14 -2087.347210 0.0037 MDMin: 59 10:32:15 -2087.347243 0.0043 MDMin: 60 10:32:17 -2087.347276 0.0054 MDMin: 61 10:32:17 -2087.347303 0.0050 MDMin: 62 10:32:18 -2087.347327 0.0034 MDMin: 63 10:32:19 -2087.347353 0.0034 MDMin: 64 10:32:20 -2087.347384 0.0044 MDMin: 65 10:32:21 -2087.347411 0.0051 MDMin: 66 10:32:21 -2087.347432 0.0035 MDMin: 67 10:32:22 -2087.347454 0.0029 MDMin: 68 10:32:22 -2087.347480 0.0035 MDMin: 69 10:32:23 -2087.347507 0.0046 MDMin: 70 10:32:23 -2087.347527 0.0040 MDMin: 71 10:32:24 -2087.347545 0.0027 MDMin: 72 10:32:24 -2087.347567 0.0028 MDMin: 73 10:32:25 -2087.347592 0.0038 MDMin: 74 10:32:26 -2087.347614 0.0044 MDMin: 75 10:32:27 -2087.347630 0.0027 MDMin: 76 10:32:28 -2087.347648 0.0024 MDMin: 77 10:32:28 -2087.347669 0.0030 MDMin: 78 10:32:29 -2087.347691 0.0042 MDMin: 79 10:32:30 -2087.347707 0.0033 MDMin: 80 10:32:30 -2087.347722 0.0022 MDMin: 81 10:32:31 -2087.347740 0.0024 MDMin: 82 10:32:32 -2087.347761 0.0035 MDMin: 83 10:32:33 -2087.347779 0.0038 MDMin: 84 10:32:34 -2087.347792 0.0023 MDMin: 85 10:32:35 -2087.347807 0.0020 MDMin: 86 10:32:35 -2087.347825 0.0027 MDMin: 87 10:32:36 -2087.347844 0.0038 MDMin: 88 10:32:37 -2087.347857 0.0029 MDMin: 89 10:32:38 -2087.347869 0.0019 MDMin: 90 10:32:39 -2087.347884 0.0021 MDMin: 91 10:32:39 -2087.347902 0.0031 MDMin: 92 10:32:40 -2087.347917 0.0035 MDMin: 93 10:32:41 -2087.347927 0.0019 MDMin: 94 10:32:42 -2087.347940 0.0018 MDMin: 95 10:32:43 -2087.347956 0.0024 MDMin: 96 10:32:43 -2087.347971 0.0035 MDMin: 97 10:32:44 -2087.347982 0.0025 MDMin: 98 10:32:45 -2087.347992 0.0016 MDMin: 99 10:32:46 -2087.348005 0.0019 MDMin: 100 10:32:47 -2087.348021 0.0028 MDMin: 101 10:32:48 -2087.348033 0.0033 MDMin: 102 10:32:49 -2087.348042 0.0017 MDMin: 103 10:32:50 -2087.348052 0.0015 MDMin: 104 10:32:51 -2087.348066 0.0022 MDMin: 105 10:32:52 -2087.348080 0.0033 MDMin: 106 10:32:53 -2087.348089 0.0023 MDMin: 107 10:32:53 -2087.348097 0.0014 MDMin: 108 10:32:53 -2087.348109 0.0016 MDMin: 109 10:32:54 -2087.348122 0.0025 MDMin: 110 10:32:54 -2087.348133 0.0031 MDMin: 111 10:32:55 -2087.348140 0.0015 MDMin: 112 10:32:56 -2087.348149 0.0013 MDMin: 113 10:32:57 -2087.348162 0.0019 MDMin: 114 10:32:58 -2087.348174 0.0030 MDMin: 115 10:32:59 -2087.348182 0.0022 MDMin: 116 10:33:01 -2087.348188 0.0012 MDMin: 117 10:33:02 -2087.348198 0.0014 MDMin: 118 10:33:02 -2087.348210 0.0022 MDMin: 119 10:33:03 -2087.348220 0.0030 MDMin: 120 10:33:03 -2087.348226 0.0014 MDMin: 121 10:33:04 -2087.348234 0.0012 MDMin: 122 10:33:05 -2087.348244 0.0016 MDMin: 123 10:33:05 -2087.348255 0.0027 MDMin: 124 10:33:06 -2087.348262 0.0022 MDMin: 125 10:33:07 -2087.348268 0.0011 MDMin: 126 10:33:07 -2087.348276 0.0011 MDMin: 127 10:33:09 -2087.348287 0.0018 MDMin: 128 10:33:09 -2087.348297 0.0029 MDMin: 129 10:33:10 -2087.348302 0.0014 MDMin: 130 10:33:10 -2087.348308 0.0010 MDMin: 131 10:33:11 -2087.348317 0.0014 MDMin: 132 10:33:11 -2087.348327 0.0022 MDMin: 133 10:33:12 -2087.348334 0.0024 MDMin: 134 10:33:13 -2087.348338 0.0009 Optimization terminated successfully. Current function value: 2087.337677 Iterations: 15 Function evaluations: 30 Formation Energy: 1.7230427265080834 Migration Energy: 1.317571621523257 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:33:19 -3318.102391 2.4357 MDMin: 1 10:33:20 -3318.537423 1.7228 MDMin: 2 10:33:21 -3319.055657 0.4464 MDMin: 3 10:33:23 -3319.200169 0.3123 MDMin: 4 10:33:24 -3319.221939 0.2134 MDMin: 5 10:33:25 -3319.239762 0.1624 MDMin: 6 10:33:26 -3319.246600 0.1149 MDMin: 7 10:33:26 -3319.252070 0.1842 MDMin: 8 10:33:28 -3319.254205 0.2320 MDMin: 9 10:33:28 -3319.254948 0.1086 MDMin: 10 10:33:29 -3319.256254 0.1077 MDMin: 11 10:33:30 -3319.257171 0.1052 MDMin: 12 10:33:30 -3319.258019 0.1150 MDMin: 13 10:33:30 -3319.258724 0.1263 MDMin: 14 10:33:30 -3319.259238 0.1058 MDMin: 15 10:33:31 -3319.259689 0.0744 MDMin: 16 10:33:31 -3319.260194 0.0754 MDMin: 17 10:33:32 -3319.260678 0.0940 MDMin: 18 10:33:33 -3319.261029 0.0751 MDMin: 19 10:33:34 -3319.261325 0.0471 MDMin: 20 10:33:35 -3319.261672 0.0487 MDMin: 21 10:33:36 -3319.262032 0.0637 MDMin: 22 10:33:37 -3319.262298 0.0567 MDMin: 23 10:33:38 -3319.262497 0.0298 MDMin: 24 10:33:39 -3319.262738 0.0301 MDMin: 25 10:33:39 -3319.263013 0.0425 MDMin: 26 10:33:40 -3319.263232 0.0491 MDMin: 27 10:33:42 -3319.263369 0.0216 MDMin: 28 10:33:42 -3319.263536 0.0188 MDMin: 29 10:33:43 -3319.263744 0.0269 MDMin: 30 10:33:44 -3319.263928 0.0384 MDMin: 31 10:33:45 -3319.264035 0.0198 MDMin: 32 10:33:45 -3319.264146 0.0124 MDMin: 33 10:33:47 -3319.264293 0.0174 MDMin: 34 10:33:47 -3319.264446 0.0267 MDMin: 35 10:33:48 -3319.264544 0.0228 MDMin: 36 10:33:49 -3319.264614 0.0083 MDMin: 37 10:33:50 -3319.264716 0.0097 MDMin: 38 10:33:51 -3319.264843 0.0164 MDMin: 39 10:33:51 -3319.264957 0.0251 MDMin: 40 10:33:52 -3319.265011 0.0074 MDMin: 41 10:33:53 -3319.265084 0.0070 MDMin: 42 10:33:53 -3319.265183 0.0100 MDMin: 43 10:33:54 -3319.265281 0.0190 MDMin: 44 10:33:55 -3319.265333 0.0114 MDMin: 45 10:33:56 -3319.265373 0.0053 MDMin: 46 10:33:57 -3319.265436 0.0051 MDMin: 47 10:33:58 -3319.265516 0.0102 MDMin: 48 10:33:58 -3319.265583 0.0162 MDMin: 49 10:33:59 -3319.265611 0.0044 MDMin: 50 10:34:00 -3319.265654 0.0043 MDMin: 51 10:34:01 -3319.265714 0.0057 MDMin: 52 10:34:02 -3319.265779 0.0115 MDMin: 53 10:34:03 -3319.265812 0.0087 MDMin: 54 10:34:03 -3319.265833 0.0036 MDMin: 55 10:34:04 -3319.265872 0.0035 MDMin: 56 10:34:05 -3319.265928 0.0035 MDMin: 57 10:34:06 -3319.265991 0.0106 MDMin: 58 10:34:06 -3319.266021 0.0100 MDMin: 59 10:34:07 -3319.266032 0.0029 MDMin: 60 10:34:08 -3319.266062 0.0031 MDMin: 61 10:34:08 -3319.266102 0.0054 MDMin: 62 10:34:09 -3319.266136 0.0089 MDMin: 63 10:34:10 -3319.266153 0.0031 MDMin: 64 10:34:11 -3319.266175 0.0025 MDMin: 65 10:34:12 -3319.266206 0.0039 MDMin: 66 10:34:13 -3319.266240 0.0075 MDMin: 67 10:34:14 -3319.266260 0.0065 MDMin: 68 10:34:15 -3319.266274 0.0022 MDMin: 69 10:34:16 -3319.266297 0.0023 MDMin: 70 10:34:17 -3319.266328 0.0048 MDMin: 71 10:34:18 -3319.266358 0.0099 MDMin: 72 10:34:19 -3319.266372 0.0045 MDMin: 73 10:34:20 -3319.266386 0.0023 MDMin: 74 10:34:21 -3319.266408 0.0032 MDMin: 75 10:34:22 -3319.266436 0.0065 MDMin: 76 10:34:23 -3319.266457 0.0095 MDMin: 77 10:34:24 -3319.266467 0.0020 MDMin: 78 10:34:25 -3319.266484 0.0020 MDMin: 79 10:34:26 -3319.266508 0.0039 MDMin: 80 10:34:27 -3319.266535 0.0090 MDMin: 81 10:34:27 -3319.266549 0.0071 MDMin: 82 10:34:28 -3319.266557 0.0016 MDMin: 83 10:34:29 -3319.266573 0.0015 MDMin: 84 10:34:30 -3319.266598 0.0016 MDMin: 85 10:34:31 -3319.266629 0.0052 MDMin: 86 10:34:31 -3319.266654 0.0138 MDMin: 87 10:34:33 -3319.266659 0.0026 MDMin: 88 10:34:33 -3319.266676 0.0037 MDMin: 89 10:34:35 -3319.266693 0.0063 MDMin: 90 10:34:36 -3319.266705 0.0056 MDMin: 91 10:34:36 -3319.266714 0.0023 MDMin: 92 10:34:36 -3319.266726 0.0025 MDMin: 93 10:34:37 -3319.266743 0.0042 MDMin: 94 10:34:37 -3319.266758 0.0068 MDMin: 95 10:34:38 -3319.266767 0.0032 MDMin: 96 10:34:39 -3319.266776 0.0022 MDMin: 97 10:34:39 -3319.266790 0.0029 MDMin: 98 10:34:40 -3319.266805 0.0051 MDMin: 99 10:34:41 -3319.266817 0.0053 MDMin: 100 10:34:42 -3319.266824 0.0019 MDMin: 101 10:34:43 -3319.266834 0.0018 MDMin: 102 10:34:44 -3319.266849 0.0032 MDMin: 103 10:34:45 -3319.266864 0.0058 MDMin: 104 10:34:46 -3319.266872 0.0033 MDMin: 105 10:34:47 -3319.266879 0.0016 MDMin: 106 10:34:48 -3319.266890 0.0020 MDMin: 107 10:34:49 -3319.266904 0.0036 MDMin: 108 10:34:50 -3319.266916 0.0054 MDMin: 109 10:34:51 -3319.266922 0.0017 MDMin: 110 10:34:52 -3319.266931 0.0016 MDMin: 111 10:34:53 -3319.266943 0.0024 MDMin: 112 10:34:54 -3319.266957 0.0046 MDMin: 113 10:34:55 -3319.266964 0.0037 MDMin: 114 10:34:56 -3319.266970 0.0013 MDMin: 115 10:34:57 -3319.266979 0.0013 MDMin: 116 10:34:57 -3319.266992 0.0025 MDMin: 117 10:34:58 -3319.267005 0.0050 MDMin: 118 10:34:59 -3319.267012 0.0027 MDMin: 119 10:34:59 -3319.267017 0.0011 MDMin: 120 10:35:01 -3319.267026 0.0014 MDMin: 121 10:35:02 -3319.267039 0.0025 MDMin: 122 10:35:03 -3319.267050 0.0048 MDMin: 123 10:35:03 -3319.267055 0.0017 MDMin: 124 10:35:04 -3319.267061 0.0013 MDMin: 125 10:35:05 -3319.267071 0.0017 MDMin: 126 10:35:06 -3319.267082 0.0033 MDMin: 127 10:35:06 -3319.267090 0.0037 MDMin: 128 10:35:07 -3319.267094 0.0011 MDMin: 129 10:35:08 -3319.267102 0.0010 MDMin: 130 10:35:09 -3319.267112 0.0018 MDMin: 131 10:35:11 -3319.267124 0.0039 MDMin: 132 10:35:11 -3319.267130 0.0032 MDMin: 133 10:35:12 -3319.267134 0.0007 Optimization terminated successfully. Current function value: 3319.256429 Iterations: 16 Function evaluations: 32 Formation Energy: 1.722043056360235 Migration Energy: 1.3164919606597323 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.320095868717999, 1.7254520457152012] [6, 1.317571621523257, 1.7230427265080834] [7, 1.3164919606597323, 1.722043056360235] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.320095868717999, 1.317571621523257] Fitting Results: (array([1.31410425, 0.74895246]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.317571621523257, 1.3164919606597323] Fitting Results: (array([1.31465569, 0.62984184]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.320095868717999, 1.317571621523257, 1.3164919606597323] Fitting Results: (array([1.31435146, 0.71437894]), array([1.17944508e-08]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.7254520457152012, 1.7230427265080834] Fitting Results: (array([1.71973322, 0.71485295]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7230427265080834, 1.722043056360235] Fitting Results: (array([1.72034283, 0.58317765]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [5 6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.7254520457152012, 1.7230427265080834, 1.722043056360235] Fitting Results: (array([1.72000651, 0.67663235]), array([1.44140282e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.3146556870650763, 0.0003042297178497133] Vacancy Formation Energy: [1.7203428299670438, 0.00033632213901113595] 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" 1.3146556870650763 "source-unit" "eV" "source-std-uncert-value" 0.0003042297178497133 } "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" [ "hcp" ] } "host-a" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-c" { "source-value" 4.818647470869233 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } } { "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" 1.7203428299670438 "source-unit" "eV" "source-std-uncert-value" 0.00033632213901113595 } "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" [ "hcp" ] } "host-a" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "host-c" { "source-value" 4.818647470869233 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Ti" ] } "reservoir-cohesive-potential-energy" { "source-value" -9.700131280842726 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.950806888495573 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.818647470869233 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Ti" ] } } ]