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: Ni MEAM_LAMMPS_MurallesParkKim_NiTi__MO_182729415169_000 fcc [3.521392315626145] 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 17:42:51 -1218.372471 1.750834 MDMin: 1 17:42:51 -1218.642600 1.593175 MDMin: 2 17:42:52 -1219.180554 1.358675 MDMin: 3 17:42:52 -1219.447103 1.461040 MDMin: 4 17:42:53 -1219.874793 1.157985 MDMin: 5 17:42:54 -1220.088303 1.940489 MDMin: 6 17:42:54 -1220.212392 1.846661 MDMin: 7 17:42:55 -1220.428520 1.622458 MDMin: 8 17:42:55 -1220.787379 1.385159 MDMin: 9 17:42:56 -1221.328155 1.283946 MDMin: 10 17:42:56 -1221.840625 1.420970 MDMin: 11 17:42:57 -1222.557767 1.461321 MDMin: 12 17:42:57 -1223.631203 1.598890 MDMin: 13 17:42:58 -1224.819184 1.685381 MDMin: 14 17:42:58 -1226.494648 2.132928 MDMin: 15 17:42:59 -1228.207046 2.015853 MDMin: 16 17:42:59 -1229.569737 1.984496 MDMin: 17 17:42:59 -1230.771256 1.737297 MDMin: 18 17:43:00 -1231.830136 1.587523 MDMin: 19 17:43:00 -1232.582955 1.879854 MDMin: 20 17:43:01 -1232.949909 1.484170 MDMin: 21 17:43:01 -1233.443582 2.012285 MDMin: 22 17:43:02 -1233.900885 1.649265 MDMin: 23 17:43:02 -1234.160610 1.659791 MDMin: 24 17:43:03 -1234.271946 1.148217 MDMin: 25 17:43:03 -1234.410313 1.693404 MDMin: 26 17:43:04 -1234.337847 1.485689 MDMin: 27 17:43:04 -1234.491969 1.993010 MDMin: 28 17:43:05 -1234.473481 1.196839 MDMin: 29 17:43:05 -1234.661900 0.848607 MDMin: 30 17:43:06 -1234.621223 1.458199 MDMin: 31 17:43:06 -1234.535818 1.623884 MDMin: 32 17:43:06 -1234.495863 1.694634 MDMin: 33 17:43:07 -1234.656011 1.546546 MDMin: 34 17:43:08 -1234.687743 1.611622 MDMin: 35 17:43:08 -1234.635802 1.822820 MDMin: 36 17:43:08 -1234.505025 1.774025 MDMin: 37 17:43:09 -1234.638020 1.477339 MDMin: 38 17:43:09 -1234.688072 1.499692 MDMin: 39 17:43:10 -1234.689546 1.754825 MDMin: 40 17:43:10 -1234.639837 1.875765 MDMin: 41 17:43:11 -1234.636818 1.808714 MDMin: 42 17:43:11 -1234.691820 1.491284 MDMin: 43 17:43:12 -1234.735977 1.555548 MDMin: 44 17:43:12 -1234.708989 1.723091 MDMin: 45 17:43:13 -1234.646647 1.859077 MDMin: 46 17:43:13 -1234.660559 1.632410 MDMin: 47 17:43:14 -1234.754547 1.806887 MDMin: 48 17:43:15 -1234.774106 1.777880 MDMin: 49 17:43:15 -1234.747832 1.856688 MDMin: 50 17:43:16 -1234.715702 1.820590 MDMin: 51 17:43:16 -1234.750414 1.751938 MDMin: 52 17:43:16 -1234.769871 1.721731 MDMin: 53 17:43:17 -1234.777818 1.749756 MDMin: 54 17:43:18 -1234.745853 1.824280 MDMin: 55 17:43:18 -1234.743718 1.795740 MDMin: 56 17:43:18 -1234.766584 1.698171 MDMin: 57 17:43:19 -1234.795021 1.759025 MDMin: 58 17:43:19 -1234.787667 1.767206 MDMin: 59 17:43:20 -1234.769463 1.809649 MDMin: 60 17:43:20 -1234.768022 1.780276 MDMin: 61 17:43:21 -1234.822118 1.755248 MDMin: 62 17:43:21 -1234.847218 1.747701 MDMin: 63 17:43:22 -1234.852179 1.788302 MDMin: 64 17:43:22 -1234.832361 1.826749 MDMin: 65 17:43:22 -1234.845877 1.777989 MDMin: 66 17:43:23 -1234.866412 1.741922 MDMin: 67 17:43:23 -1234.886890 1.755713 MDMin: 68 17:43:24 -1234.867845 1.797339 MDMin: 69 17:43:24 -1234.852595 1.804130 MDMin: 70 17:43:25 -1234.869160 1.742245 MDMin: 71 17:43:25 -1234.895051 1.759265 MDMin: 72 17:43:26 -1234.890658 1.769794 MDMin: 73 17:43:26 -1234.866662 1.812195 MDMin: 74 17:43:26 -1234.869442 1.779630 MDMin: 75 17:43:27 -1234.904061 1.752925 MDMin: 76 17:43:27 -1234.919204 1.739512 MDMin: 77 17:43:28 -1234.898344 1.811642 MDMin: 78 17:43:28 -1234.882397 1.812786 MDMin: 79 17:43:29 -1234.923772 1.734751 MDMin: 80 17:43:29 -1234.960845 1.748644 MDMin: 81 17:43:30 -1234.918849 1.818740 MDMin: 82 17:43:30 -1234.929387 1.843713 MDMin: 83 17:43:30 -1235.011490 1.721732 MDMin: 84 17:43:31 -1235.048533 1.749977 MDMin: 85 17:43:31 -1235.018473 1.754305 MDMin: 86 17:43:32 -1234.988135 1.844525 MDMin: 87 17:43:32 -1234.997558 1.802275 MDMin: 88 17:43:33 -1235.055319 1.725051 MDMin: 89 17:43:33 -1235.108487 1.723341 MDMin: 90 17:43:34 -1235.043593 1.810322 MDMin: 91 17:43:34 -1235.065790 1.844390 MDMin: 92 17:43:35 -1235.040949 1.718855 MDMin: 93 17:43:35 -1235.117283 1.699159 MDMin: 94 17:43:36 -1235.078668 1.730097 MDMin: 95 17:43:37 -1235.103586 1.829906 MDMin: 96 17:43:37 -1235.052518 1.768392 MDMin: 97 17:43:38 -1235.118779 1.660001 MDMin: 98 17:43:38 -1235.090844 1.678316 MDMin: 99 17:43:39 -1235.153916 1.758527 MDMin: 100 17:43:39 -1235.091770 1.818244 MDMin: 101 17:43:40 -1235.120739 1.708794 MDMin: 102 17:43:40 -1235.133098 1.683002 MDMin: 103 17:43:41 -1235.244741 1.682895 MDMin: 104 17:43:41 -1235.184181 1.815932 MDMin: 105 17:43:41 -1235.124737 1.819107 MDMin: 106 17:43:42 -1235.169246 1.667839 MDMin: 107 17:43:42 -1235.252548 1.693874 MDMin: 108 17:43:43 -1235.230728 1.737453 MDMin: 109 17:43:43 -1235.176856 1.813575 MDMin: 110 17:43:44 -1235.127443 1.779145 MDMin: 111 17:43:44 -1235.251567 1.702279 MDMin: 112 17:43:45 -1235.284246 1.712731 MDMin: 113 17:43:45 -1235.257986 1.769202 MDMin: 114 17:43:46 -1235.183420 1.832655 MDMin: 115 17:43:46 -1235.250763 1.709420 MDMin: 116 17:43:47 -1235.303461 1.730301 MDMin: 117 17:43:47 -1235.302720 1.724718 MDMin: 118 17:43:48 -1235.253460 1.827087 MDMin: 119 17:43:48 -1235.203833 1.786130 MDMin: 120 17:43:48 -1235.289356 1.714777 MDMin: 121 17:43:49 -1235.297084 1.740332 MDMin: 122 17:43:49 -1235.277776 1.768194 MDMin: 123 17:43:50 -1235.187998 1.802514 MDMin: 124 17:43:50 -1235.277762 1.676794 MDMin: 125 17:43:51 -1235.320330 1.715338 MDMin: 126 17:43:51 -1235.328220 1.623162 MDMin: 127 17:43:52 -1235.287060 1.715890 MDMin: 128 17:43:52 -1235.267852 1.645036 MDMin: 129 17:43:53 -1235.289442 1.517386 MDMin: 130 17:43:53 -1235.330570 1.493893 MDMin: 131 17:43:53 -1235.307682 1.466894 MDMin: 132 17:43:54 -1235.290680 1.706174 MDMin: 133 17:43:54 -1235.241867 1.566402 MDMin: 134 17:43:55 -1235.341156 1.452274 MDMin: 135 17:43:56 -1235.352085 1.381470 MDMin: 136 17:43:56 -1235.335357 1.673367 MDMin: 137 17:43:56 -1235.295392 1.575150 MDMin: 138 17:43:57 -1235.306429 1.429839 MDMin: 139 17:43:57 -1235.339387 1.484589 MDMin: 140 17:43:58 -1235.346589 1.659655 MDMin: 141 17:43:58 -1235.300531 1.573058 MDMin: 142 17:43:59 -1235.317279 1.516640 MDMin: 143 17:43:59 -1235.336751 1.541402 MDMin: 144 17:43:59 -1235.363582 1.587207 MDMin: 145 17:44:00 -1235.336520 1.561579 MDMin: 146 17:44:00 -1235.335237 1.652786 MDMin: 147 17:44:01 -1235.395528 1.560009 MDMin: 148 17:44:01 -1235.455713 1.461432 MDMin: 149 17:44:02 -1235.447824 1.530952 MDMin: 150 17:44:02 -1235.361251 1.749913 MDMin: 151 17:44:03 -1235.411675 1.568370 MDMin: 152 17:44:03 -1235.473643 1.261699 MDMin: 153 17:44:03 -1235.482630 1.474564 MDMin: 154 17:44:04 -1235.406430 1.788808 MDMin: 155 17:44:04 -1235.430013 1.559720 MDMin: 156 17:44:05 -1235.479299 1.329087 MDMin: 157 17:44:05 -1235.505352 1.468347 MDMin: 158 17:44:06 -1235.451244 1.791364 MDMin: 159 17:44:06 -1235.463097 1.553999 MDMin: 160 17:44:07 -1235.467497 1.387015 MDMin: 161 17:44:07 -1235.496153 1.489225 MDMin: 162 17:44:07 -1235.460952 1.786113 MDMin: 163 17:44:08 -1235.476220 1.549145 MDMin: 164 17:44:08 -1235.475384 1.462194 MDMin: 165 17:44:09 -1235.498004 1.511595 MDMin: 166 17:44:09 -1235.467529 1.746590 MDMin: 167 17:44:10 -1235.495146 1.546794 MDMin: 168 17:44:10 -1235.486856 1.530212 MDMin: 169 17:44:11 -1235.485447 1.540487 MDMin: 170 17:44:11 -1235.459892 1.624196 MDMin: 171 17:44:11 -1235.508080 1.544108 MDMin: 172 17:44:12 -1235.510836 1.513292 MDMin: 173 17:44:12 -1235.492427 1.550709 MDMin: 174 17:44:13 -1235.442902 1.635775 MDMin: 175 17:44:13 -1235.514142 1.553371 MDMin: 176 17:44:14 -1235.536662 1.435792 MDMin: 177 17:44:14 -1235.532192 1.538916 MDMin: 178 17:44:14 -1235.474396 1.833775 MDMin: 179 17:44:15 -1235.522049 1.570863 MDMin: 180 17:44:15 -1235.530232 1.405987 MDMin: 181 17:44:16 -1235.551443 1.467192 MDMin: 182 17:44:16 -1235.490696 1.950427 MDMin: 183 17:44:17 -1235.521914 1.580188 MDMin: 184 17:44:17 -1235.527963 1.451542 MDMin: 185 17:44:18 -1235.559481 1.508263 MDMin: 186 17:44:18 -1235.515498 1.918714 MDMin: 187 17:44:18 -1235.538844 1.576782 MDMin: 188 17:44:19 -1235.513578 1.547590 MDMin: 189 17:44:19 -1235.549392 1.565388 MDMin: 190 17:44:20 -1235.523671 1.873207 MDMin: 191 17:44:20 -1235.549363 1.589411 MDMin: 192 17:44:21 -1235.527994 1.620770 MDMin: 193 17:44:21 -1235.543696 1.606862 MDMin: 194 17:44:22 -1235.522514 1.829951 MDMin: 195 17:44:22 -1235.563836 1.594921 MDMin: 196 17:44:22 -1235.547743 1.627753 MDMin: 197 17:44:23 -1235.550050 1.633606 MDMin: 198 17:44:23 -1235.534895 1.821123 MDMin: 199 17:44:24 -1235.587536 1.595049 MDMin: 200 17:44:24 -1235.583121 1.600285 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1235.551926 Iterations: 16 Function evaluations: 32 Formation Energy: 1.5354671019142643 Migration Energy: -15.637397094365951 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 17:44:29 -2387.132481 1.750940 MDMin: 1 17:44:30 -2387.402603 1.593214 MDMin: 2 17:44:31 -2387.940621 1.358683 MDMin: 3 17:44:31 -2388.208800 1.459872 MDMin: 4 17:44:32 -2388.634662 1.163729 MDMin: 5 17:44:33 -2388.848689 1.909006 MDMin: 6 17:44:34 -2388.970945 1.713374 MDMin: 7 17:44:34 -2389.169298 1.564262 MDMin: 8 17:44:35 -2389.409686 1.319922 MDMin: 9 17:44:36 -2389.779106 1.450922 MDMin: 10 17:44:36 -2390.248572 1.509956 MDMin: 11 17:44:37 -2391.046737 1.669235 MDMin: 12 17:44:38 -2392.074664 2.449289 MDMin: 13 17:44:38 -2393.390084 1.947764 MDMin: 14 17:44:39 -2394.913963 2.146047 MDMin: 15 17:44:40 -2397.251862 1.747418 MDMin: 16 17:44:40 -2399.311595 1.778313 MDMin: 17 17:44:41 -2401.845267 1.939074 MDMin: 18 17:44:41 -2404.196389 1.720232 MDMin: 19 17:44:42 -2406.292247 1.875173 MDMin: 20 17:44:43 -2408.484301 1.554385 MDMin: 21 17:44:43 -2410.587587 2.078982 MDMin: 22 17:44:44 -2412.206924 2.108097 MDMin: 23 17:44:45 -2413.605766 2.209115 MDMin: 24 17:44:45 -2414.658198 1.918782 MDMin: 25 17:44:46 -2415.820949 1.518137 MDMin: 26 17:44:46 -2416.480456 1.369799 MDMin: 27 17:44:47 -2417.012847 1.514369 MDMin: 28 17:44:48 -2417.473074 1.556394 MDMin: 29 17:44:48 -2417.847093 1.690960 MDMin: 30 17:44:49 -2418.105573 1.550496 MDMin: 31 17:44:49 -2418.366482 1.525981 MDMin: 32 17:44:50 -2418.539720 1.458820 MDMin: 33 17:44:51 -2418.505410 1.533374 MDMin: 34 17:44:51 -2418.791220 1.262934 MDMin: 35 17:44:52 -2418.968891 1.142932 MDMin: 36 17:44:53 -2419.029238 1.462054 MDMin: 37 17:44:53 -2418.797116 1.696438 MDMin: 38 17:44:54 -2418.938004 1.683743 MDMin: 39 17:44:54 -2419.281935 1.544759 MDMin: 40 17:44:55 -2419.380634 1.606143 MDMin: 41 17:44:56 -2419.305956 1.672101 MDMin: 42 17:44:56 -2419.205716 1.696147 MDMin: 43 17:44:57 -2419.427889 1.511622 MDMin: 44 17:44:57 -2419.565604 1.382370 MDMin: 45 17:44:58 -2419.617841 1.501869 MDMin: 46 17:44:59 -2419.467466 1.774687 MDMin: 47 17:44:59 -2419.562046 1.586210 MDMin: 48 17:45:00 -2419.730954 1.347582 MDMin: 49 17:45:00 -2419.772151 1.720974 MDMin: 50 17:45:01 -2419.694692 1.735573 MDMin: 51 17:45:02 -2419.590339 1.598290 MDMin: 52 17:45:02 -2419.672252 1.709156 MDMin: 53 17:45:03 -2419.786116 1.582258 MDMin: 54 17:45:04 -2419.753707 1.376873 MDMin: 55 17:45:04 -2419.693270 1.556359 MDMin: 56 17:45:05 -2419.566569 1.738098 MDMin: 57 17:45:05 -2419.816617 1.615428 MDMin: 58 17:45:06 -2419.839612 1.350770 MDMin: 59 17:45:07 -2419.840273 1.391371 MDMin: 60 17:45:07 -2419.757596 1.710989 MDMin: 61 17:45:08 -2419.752252 1.670248 MDMin: 62 17:45:08 -2419.785303 1.349991 MDMin: 63 17:45:09 -2419.884242 1.380493 MDMin: 64 17:45:10 -2419.876146 1.555818 MDMin: 65 17:45:10 -2419.836119 1.718893 MDMin: 66 17:45:11 -2419.861916 1.690852 MDMin: 67 17:45:11 -2419.953623 1.397889 MDMin: 68 17:45:12 -2419.949575 1.426588 MDMin: 69 17:45:13 -2419.952189 1.506774 MDMin: 70 17:45:13 -2419.867541 1.753859 MDMin: 71 17:45:14 -2419.933557 1.659818 MDMin: 72 17:45:15 -2419.951660 1.437098 MDMin: 73 17:45:15 -2420.024603 1.452901 MDMin: 74 17:45:16 -2419.966972 1.598982 MDMin: 75 17:45:16 -2419.962056 1.639274 MDMin: 76 17:45:17 -2419.967663 1.492120 MDMin: 77 17:45:18 -2420.062358 1.453260 MDMin: 78 17:45:18 -2420.035726 1.540540 MDMin: 79 17:45:19 -2419.988106 1.613426 MDMin: 80 17:45:19 -2419.956076 1.664701 MDMin: 81 17:45:20 -2420.118973 1.463152 MDMin: 82 17:45:21 -2420.132128 1.450707 MDMin: 83 17:45:21 -2420.126206 1.551117 MDMin: 84 17:45:22 -2420.037251 1.651198 MDMin: 85 17:45:22 -2420.124626 1.586758 MDMin: 86 17:45:23 -2420.194309 1.516221 MDMin: 87 17:45:24 -2420.252488 1.510119 MDMin: 88 17:45:25 -2420.200192 1.591153 MDMin: 89 17:45:25 -2420.148683 2.019181 MDMin: 90 17:45:26 -2420.256494 1.488434 MDMin: 91 17:45:27 -2420.334559 1.501590 MDMin: 92 17:45:28 -2420.306277 1.583482 MDMin: 93 17:45:29 -2420.282345 1.773037 MDMin: 94 17:45:29 -2420.215588 1.592762 MDMin: 95 17:45:30 -2420.458380 1.585074 MDMin: 96 17:45:30 -2420.457824 1.506608 MDMin: 97 17:45:31 -2420.452254 1.588347 MDMin: 98 17:45:32 -2420.315873 1.569735 MDMin: 99 17:45:32 -2420.490715 1.694771 MDMin: 100 17:45:33 -2420.532386 1.583777 MDMin: 101 17:45:33 -2420.572664 1.605421 MDMin: 102 17:45:34 -2420.432607 1.598137 MDMin: 103 17:45:35 -2420.530882 1.906813 MDMin: 104 17:45:35 -2420.581297 1.490067 MDMin: 105 17:45:36 -2420.656895 1.670556 MDMin: 106 17:45:36 -2420.586127 1.788177 MDMin: 107 17:45:37 -2420.565173 1.714123 MDMin: 108 17:45:38 -2420.577558 1.643479 MDMin: 109 17:45:38 -2420.750187 1.492820 MDMin: 110 17:45:39 -2420.723108 1.740852 MDMin: 111 17:45:39 -2420.645869 1.736252 MDMin: 112 17:45:40 -2420.566596 1.614780 MDMin: 113 17:45:41 -2420.770071 1.619808 MDMin: 114 17:45:41 -2420.798507 1.625552 MDMin: 115 17:45:42 -2420.737578 1.801644 MDMin: 116 17:45:42 -2420.641896 1.562837 MDMin: 117 17:45:43 -2420.750303 1.854647 MDMin: 118 17:45:44 -2420.826039 1.541188 MDMin: 119 17:45:44 -2420.810285 1.791754 MDMin: 120 17:45:45 -2420.723769 1.559042 MDMin: 121 17:45:45 -2420.754179 1.755337 MDMin: 122 17:45:46 -2420.811466 1.609476 MDMin: 123 17:45:47 -2420.849380 1.667046 MDMin: 124 17:45:47 -2420.771382 1.602053 MDMin: 125 17:45:48 -2420.778008 1.749539 MDMin: 126 17:45:48 -2420.792172 1.630155 MDMin: 127 17:45:49 -2420.859336 1.668465 MDMin: 128 17:45:50 -2420.835569 1.705004 MDMin: 129 17:45:50 -2420.835812 1.784641 MDMin: 130 17:45:51 -2420.771012 1.566522 MDMin: 131 17:45:52 -2420.853692 1.497656 MDMin: 132 17:45:52 -2420.871595 1.707133 MDMin: 133 17:45:53 -2420.869051 1.881982 MDMin: 134 17:45:53 -2420.790276 1.676985 MDMin: 135 17:45:54 -2420.835112 1.860433 MDMin: 136 17:45:55 -2420.880356 1.643860 MDMin: 137 17:45:55 -2420.898838 1.841902 MDMin: 138 17:45:56 -2420.858646 1.563260 MDMin: 139 17:45:56 -2420.832382 1.576775 MDMin: 140 17:45:57 -2420.893018 1.608003 MDMin: 141 17:45:58 -2420.907377 1.693832 MDMin: 142 17:45:58 -2420.897992 1.593581 MDMin: 143 17:45:59 -2420.834236 1.641676 MDMin: 144 17:45:59 -2420.866680 1.560058 MDMin: 145 17:46:00 -2420.889035 1.601452 MDMin: 146 17:46:01 -2420.917978 1.669296 MDMin: 147 17:46:01 -2420.873604 1.679875 MDMin: 148 17:46:02 -2420.866234 1.689982 MDMin: 149 17:46:03 -2420.880016 1.666151 MDMin: 150 17:46:03 -2420.915402 1.633752 MDMin: 151 17:46:04 -2420.887659 1.850716 MDMin: 152 17:46:04 -2420.869231 1.677588 MDMin: 153 17:46:05 -2420.866274 1.631470 MDMin: 154 17:46:06 -2420.910326 1.576921 MDMin: 155 17:46:06 -2420.904454 1.790450 MDMin: 156 17:46:07 -2420.891040 1.657185 MDMin: 157 17:46:07 -2420.857431 1.649525 MDMin: 158 17:46:08 -2420.904023 1.584269 MDMin: 159 17:46:09 -2420.901798 1.611663 MDMin: 160 17:46:09 -2420.904165 1.623378 MDMin: 161 17:46:10 -2420.862058 1.753432 MDMin: 162 17:46:10 -2420.887107 1.637616 MDMin: 163 17:46:11 -2420.888874 1.591363 MDMin: 164 17:46:12 -2420.914569 1.574424 MDMin: 165 17:46:12 -2420.879596 1.766285 MDMin: 166 17:46:13 -2420.878564 1.677618 MDMin: 167 17:46:13 -2420.873385 1.606805 MDMin: 168 17:46:14 -2420.909270 1.557289 MDMin: 169 17:46:15 -2420.889962 1.748764 MDMin: 170 17:46:15 -2420.881220 1.673069 MDMin: 171 17:46:16 -2420.853092 1.634397 MDMin: 172 17:46:16 -2420.899747 1.560382 MDMin: 173 17:46:17 -2420.893983 1.704297 MDMin: 174 17:46:18 -2420.895710 1.662477 MDMin: 175 17:46:18 -2420.850399 1.641877 MDMin: 176 17:46:19 -2420.882174 1.571372 MDMin: 177 17:46:19 -2420.882012 1.590218 MDMin: 178 17:46:20 -2420.908762 1.600895 MDMin: 179 17:46:21 -2420.868623 1.711568 MDMin: 180 17:46:21 -2420.869920 1.645370 MDMin: 181 17:46:22 -2420.870188 1.588454 MDMin: 182 17:46:22 -2420.905187 1.563613 MDMin: 183 17:46:23 -2420.877977 1.755800 MDMin: 184 17:46:24 -2420.872893 1.686335 MDMin: 185 17:46:24 -2420.853847 1.612722 MDMin: 186 17:46:25 -2420.896547 1.559552 MDMin: 187 17:46:26 -2420.883657 1.722323 MDMin: 188 17:46:26 -2420.885908 1.671810 MDMin: 189 17:46:27 -2420.846538 1.625352 MDMin: 190 17:46:27 -2420.882048 1.563637 MDMin: 191 17:46:28 -2420.874391 1.648605 MDMin: 192 17:46:29 -2420.900445 1.630473 MDMin: 193 17:46:29 -2420.860967 1.657531 MDMin: 194 17:46:30 -2420.867417 1.633144 MDMin: 195 17:46:30 -2420.858149 1.572378 MDMin: 196 17:46:31 -2420.895266 1.561426 MDMin: 197 17:46:32 -2420.868563 1.730266 MDMin: 198 17:46:32 -2420.866674 1.676036 MDMin: 199 17:46:33 -2420.836142 1.748423 MDMin: 200 17:46:33 -2420.884657 1.556839 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2421.854618 Iterations: 17 Function evaluations: 34 Formation Energy: 1.5354500463799923 Migration Energy: -33.180075751582535 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 17:46:40 -4130.692476 1.750946 MDMin: 1 17:46:41 -4130.962598 1.593224 MDMin: 2 17:46:42 -4131.500627 1.358700 MDMin: 3 17:46:43 -4131.768822 1.459902 MDMin: 4 17:46:44 -4132.193883 1.163588 MDMin: 5 17:46:45 -4132.408676 1.909126 MDMin: 6 17:46:46 -4132.530790 1.712851 MDMin: 7 17:46:47 -4132.728767 1.565050 MDMin: 8 17:46:48 -4132.967481 1.427589 MDMin: 9 17:46:49 -4133.336514 1.491799 MDMin: 10 17:46:50 -4133.810846 1.387094 MDMin: 11 17:46:51 -4134.615094 1.520280 MDMin: 12 17:46:52 -4135.629470 1.962010 MDMin: 13 17:46:53 -4137.078088 1.873967 MDMin: 14 17:46:54 -4138.964393 1.656460 MDMin: 15 17:46:55 -4141.332259 1.791239 MDMin: 16 17:46:56 -4144.085908 2.281120 MDMin: 17 17:46:56 -4147.067216 2.185286 MDMin: 18 17:46:57 -4150.359566 1.914491 MDMin: 19 17:46:58 -4154.019662 1.925541 MDMin: 20 17:46:59 -4157.243708 1.762352 MDMin: 21 17:47:00 -4160.466431 1.661443 MDMin: 22 17:47:01 -4163.857702 2.127628 MDMin: 23 17:47:02 -4167.295149 1.690507 MDMin: 24 17:47:02 -4170.768733 1.995796 MDMin: 25 17:47:03 -4173.294165 1.840100 MDMin: 26 17:47:04 -4175.528242 1.609962 MDMin: 27 17:47:05 -4177.484548 1.869103 MDMin: 28 17:47:06 -4179.187449 1.755911 MDMin: 29 17:47:07 -4180.182108 1.776608 MDMin: 30 17:47:08 -4180.963057 1.845048 MDMin: 31 17:47:08 -4181.633931 1.788838 MDMin: 32 17:47:09 -4182.213983 2.028214 MDMin: 33 17:47:10 -4182.899189 1.780669 MDMin: 34 17:47:11 -4183.264641 1.734407 MDMin: 35 17:47:12 -4183.476928 1.751931 MDMin: 36 17:47:13 -4183.440841 1.939380 MDMin: 37 17:47:13 -4184.052745 1.746289 MDMin: 38 17:47:14 -4184.291366 1.745933 MDMin: 39 17:47:15 -4184.303503 1.708408 MDMin: 40 17:47:16 -4184.105647 2.131318 MDMin: 41 17:47:17 -4184.423538 1.793090 MDMin: 42 17:47:18 -4184.713529 1.724321 MDMin: 43 17:47:18 -4184.880691 1.755990 MDMin: 44 17:47:19 -4184.799564 2.105039 MDMin: 45 17:47:20 -4184.765717 1.756499 MDMin: 46 17:47:21 -4184.996166 1.629554 MDMin: 47 17:47:22 -4185.253792 1.631002 MDMin: 48 17:47:22 -4185.307399 2.124957 MDMin: 49 17:47:23 -4185.202581 1.781368 MDMin: 50 17:47:24 -4185.201736 1.733771 MDMin: 51 17:47:25 -4185.567202 1.720346 MDMin: 52 17:47:26 -4185.686995 1.677023 MDMin: 53 17:47:27 -4185.679188 1.749448 MDMin: 54 17:47:27 -4185.605617 2.050971 MDMin: 55 17:47:28 -4185.739138 1.712938 MDMin: 56 17:47:29 -4185.882525 1.655541 MDMin: 57 17:47:30 -4185.990068 1.669027 MDMin: 58 17:47:31 -4185.919012 2.135046 MDMin: 59 17:47:32 -4185.915178 1.803159 MDMin: 60 17:47:32 -4185.989062 1.693073 MDMin: 61 17:47:33 -4186.184500 1.742645 MDMin: 62 17:47:34 -4186.220690 1.858745 MDMin: 63 17:47:35 -4186.144755 1.771824 MDMin: 64 17:47:36 -4186.035343 1.796307 MDMin: 65 17:47:37 -4186.310769 1.740295 MDMin: 66 17:47:37 -4186.382564 1.693665 MDMin: 67 17:47:38 -4186.367003 1.733211 MDMin: 68 17:47:39 -4186.218346 1.970131 MDMin: 69 17:47:40 -4186.335248 1.731913 MDMin: 70 17:47:41 -4186.473056 1.449858 MDMin: 71 17:47:42 -4186.586467 1.585849 MDMin: 72 17:47:43 -4186.476370 2.119880 MDMin: 73 17:47:43 -4186.469913 1.758735 MDMin: 74 17:47:44 -4186.599376 1.508322 MDMin: 75 17:47:45 -4186.795186 1.639702 MDMin: 76 17:47:46 -4186.803284 2.015904 MDMin: 77 17:47:47 -4186.695489 1.753770 MDMin: 78 17:47:48 -4186.614949 1.695750 MDMin: 79 17:47:49 -4186.936616 1.720551 MDMin: 80 17:47:49 -4187.029675 1.796254 MDMin: 81 17:47:50 -4186.993224 1.825101 MDMin: 82 17:47:51 -4186.803134 1.920302 MDMin: 83 17:47:52 -4186.935150 1.737075 MDMin: 84 17:47:53 -4187.116731 1.451870 MDMin: 85 17:47:54 -4187.195904 1.711569 MDMin: 86 17:47:54 -4187.048836 2.053540 MDMin: 87 17:47:55 -4187.023641 1.729990 MDMin: 88 17:47:56 -4187.229277 1.422137 MDMin: 89 17:47:57 -4187.386871 1.691910 MDMin: 90 17:47:58 -4187.328097 2.071519 MDMin: 91 17:47:58 -4187.228138 1.744931 MDMin: 92 17:47:59 -4187.239052 1.452200 MDMin: 93 17:48:00 -4187.480586 1.690881 MDMin: 94 17:48:01 -4187.542847 1.885692 MDMin: 95 17:48:02 -4187.466338 1.721403 MDMin: 96 17:48:03 -4187.383516 1.735882 MDMin: 97 17:48:03 -4187.573663 1.694336 MDMin: 98 17:48:04 -4187.696419 1.607060 MDMin: 99 17:48:05 -4187.714316 1.679015 MDMin: 100 17:48:06 -4187.595272 1.870853 MDMin: 101 17:48:07 -4187.585605 1.765518 MDMin: 102 17:48:08 -4187.780518 1.391421 MDMin: 103 17:48:08 -4187.873303 1.643705 MDMin: 104 17:48:09 -4187.852918 1.960856 MDMin: 105 17:48:10 -4187.745299 1.773531 MDMin: 106 17:48:11 -4187.771052 1.541706 MDMin: 107 17:48:12 -4187.959500 1.695551 MDMin: 108 17:48:12 -4187.996378 1.813245 MDMin: 109 17:48:13 -4187.919483 1.756380 MDMin: 110 17:48:14 -4187.794450 1.767560 MDMin: 111 17:48:15 -4187.917835 1.758310 MDMin: 112 17:48:16 -4188.041924 1.637801 MDMin: 113 17:48:17 -4188.080422 1.715175 MDMin: 114 17:48:17 -4188.009444 1.875370 MDMin: 115 17:48:18 -4187.985755 1.777566 MDMin: 116 17:48:19 -4188.120134 1.568904 MDMin: 117 17:48:20 -4188.199931 1.701201 MDMin: 118 17:48:21 -4188.190555 1.820665 MDMin: 119 17:48:22 -4188.117934 1.776319 MDMin: 120 17:48:22 -4188.089686 1.731830 MDMin: 121 17:48:23 -4188.249430 1.723087 MDMin: 122 17:48:24 -4188.270428 1.753362 MDMin: 123 17:48:25 -4188.210215 1.761367 MDMin: 124 17:48:26 -4188.100024 1.829583 MDMin: 125 17:48:26 -4188.241967 1.739152 MDMin: 126 17:48:27 -4188.332520 1.685941 MDMin: 127 17:48:28 -4188.329109 1.714189 MDMin: 128 17:48:29 -4188.204268 1.867063 MDMin: 129 17:48:30 -4188.209383 1.771448 MDMin: 130 17:48:31 -4188.346365 1.624393 MDMin: 131 17:48:31 -4188.387468 1.705358 MDMin: 132 17:48:32 -4188.296488 1.831090 MDMin: 133 17:48:33 -4188.234224 1.784124 MDMin: 134 17:48:34 -4188.308194 1.633574 MDMin: 135 17:48:35 -4188.410882 1.714418 MDMin: 136 17:48:36 -4188.370790 1.763197 MDMin: 137 17:48:36 -4188.325790 1.769066 MDMin: 138 17:48:37 -4188.301423 1.804621 MDMin: 139 17:48:38 -4188.405259 1.729339 MDMin: 140 17:48:39 -4188.432088 1.711836 MDMin: 141 17:48:40 -4188.456288 1.720138 MDMin: 142 17:48:40 -4188.396409 1.834668 MDMin: 143 17:48:41 -4188.399598 1.762444 MDMin: 144 17:48:42 -4188.456943 1.667549 MDMin: 145 17:48:43 -4188.508487 1.711970 MDMin: 146 17:48:44 -4188.463382 1.800815 MDMin: 147 17:48:45 -4188.416223 1.773389 MDMin: 148 17:48:45 -4188.451920 1.682786 MDMin: 149 17:48:46 -4188.531888 1.707730 MDMin: 150 17:48:47 -4188.530903 1.742363 MDMin: 151 17:48:48 -4188.448773 1.733071 MDMin: 152 17:48:49 -4188.405445 1.733022 MDMin: 153 17:48:49 -4188.515503 1.691614 MDMin: 154 17:48:50 -4188.553870 1.824716 MDMin: 155 17:48:51 -4188.503535 1.696529 MDMin: 156 17:48:52 -4188.427207 1.764306 MDMin: 157 17:48:53 -4188.486167 1.686593 MDMin: 158 17:48:54 -4188.530227 1.794123 MDMin: 159 17:48:54 -4188.570461 1.640055 MDMin: 160 17:48:55 -4188.507559 1.721384 MDMin: 161 17:48:56 -4188.438773 1.706409 MDMin: 162 17:48:57 -4188.526085 1.609286 MDMin: 163 17:48:58 -4188.601593 1.598175 MDMin: 164 17:48:58 -4188.573499 1.733360 MDMin: 165 17:48:59 -4188.475136 1.677020 MDMin: 166 17:49:00 -4188.469213 1.785668 MDMin: 167 17:49:01 -4188.586382 1.581412 MDMin: 168 17:49:02 -4188.600589 1.644264 MDMin: 169 17:49:03 -4188.540643 1.618186 MDMin: 170 17:49:03 -4188.472629 1.661207 MDMin: 171 17:49:04 -4188.559079 1.611734 MDMin: 172 17:49:05 -4188.597436 1.566078 MDMin: 173 17:49:06 -4188.579163 1.598213 MDMin: 174 17:49:07 -4188.508831 1.731098 MDMin: 175 17:49:07 -4188.508771 1.638811 MDMin: 176 17:49:08 -4188.552056 1.517389 MDMin: 177 17:49:09 -4188.575699 1.601212 MDMin: 178 17:49:10 -4188.534381 1.704265 MDMin: 179 17:49:11 -4188.497505 1.654073 MDMin: 180 17:49:12 -4188.531916 1.527721 MDMin: 181 17:49:12 -4188.569619 1.615340 MDMin: 182 17:49:13 -4188.545348 1.689585 MDMin: 183 17:49:14 -4188.489112 1.663892 MDMin: 184 17:49:15 -4188.486144 1.593290 MDMin: 185 17:49:16 -4188.550113 1.629448 MDMin: 186 17:49:16 -4188.558129 1.653813 MDMin: 187 17:49:17 -4188.512300 1.655291 MDMin: 188 17:49:18 -4188.473395 1.664824 MDMin: 189 17:49:19 -4188.526997 1.639766 MDMin: 190 17:49:20 -4188.549129 1.628833 MDMin: 191 17:49:21 -4188.517922 1.732747 MDMin: 192 17:49:21 -4188.457220 1.702928 MDMin: 193 17:49:22 -4188.487750 1.653589 MDMin: 194 17:49:23 -4188.531075 1.598874 MDMin: 195 17:49:24 -4188.528281 1.883620 MDMin: 196 17:49:25 -4188.466122 1.713304 MDMin: 197 17:49:25 -4188.459480 1.665254 MDMin: 198 17:49:26 -4188.514011 1.574630 MDMin: 199 17:49:27 -4188.523753 1.675657 MDMin: 200 17:49:28 -4188.477106 1.698492 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4189.251253 Iterations: 17 Function evaluations: 34 Formation Energy: 1.5354483432565758 Migration Energy: -57.01671522725155 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, -15.637397094365951, 1.5354671019142643] [5, -33.180075751582535, 1.5354500463799923] [6, -57.01671522725155, 1.5354483432565758] [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: [-15.637397094365951, -33.180075751582535] Fitting Results: (array([ -51.5855091 , 2300.67916816]), 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: [-33.180075751582535, -57.01671522725155] Fitting Results: (array([ -89.75935187, 7072.40951476]), 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: [-15.637397094365951, -33.180075751582535, -57.01671522725155] Fitting Results: (array([ -68.37478563, 3514.12034514]), array([78.9812352]), 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: [1.5354671019142643, 1.5354500463799923] Fitting Results: (array([1.53543215, 0.00223679]), 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: [1.5354500463799923, 1.5354483432565758] Fitting Results: (array([1.53544600e+00, 5.05322332e-04]), 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: [1.5354671019142643, 1.5354500463799923, 1.5354483432565758] Fitting Results: (array([1.53543824, 0.00179648]), array([1.039924e-11]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [-89.75935186965404, 21.38456623664051] Vacancy Formation Energy: [1.5354460038013336, 7.759599107481918e-06] 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" -89.75935186965404 "source-unit" "eV" "source-std-uncert-value" 21.38456623664051 } "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" 3.521392315626145 "source-unit" "angstrom" } "host-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-c" { "source-value" 3.521392315626145 "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" [ "Ni" ] } } { "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" 1.5354460038013336 "source-unit" "eV" "source-std-uncert-value" 7.759599107481918e-06 } "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" 3.521392315626145 "source-unit" "angstrom" } "host-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "host-c" { "source-value" 3.521392315626145 "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" [ "Ni" ] } "reservoir-cohesive-potential-energy" { "source-value" -19.159999934751404 "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" 3.521392315626145 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.521392315626145 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.521392315626145 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