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: Co EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 hcp [4.500390107568819, 7.349106271341805] 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 15:58:26 -568.930675 8.4851 MDMin: 1 15:58:26 -570.543703 3.3269 MDMin: 2 15:58:27 -571.374315 2.9879 MDMin: 3 15:58:27 -564.792355 2.7268 MDMin: 4 15:58:27 -561.287196 2.1619 MDMin: 5 15:58:28 -559.659792 2.8793 MDMin: 6 15:58:28 -559.887068 9.2506 MDMin: 7 15:58:28 -560.048457 2.7394 MDMin: 8 15:58:28 -559.830125 1.5163 MDMin: 9 15:58:28 -559.696144 1.6248 MDMin: 10 15:58:29 -559.764431 3.2080 MDMin: 11 15:58:29 -559.622823 2.7346 MDMin: 12 15:58:29 -559.469692 1.7198 MDMin: 13 15:58:30 -559.155921 1.7705 MDMin: 14 15:58:30 -558.903882 2.2621 MDMin: 15 15:58:31 -558.670104 3.0576 MDMin: 16 15:58:31 -558.555576 2.0532 MDMin: 17 15:58:32 -558.480246 1.3141 MDMin: 18 15:58:32 -558.397436 1.2136 MDMin: 19 15:58:33 -558.338711 1.8470 MDMin: 20 15:58:33 -558.404785 2.4459 MDMin: 21 15:58:34 -558.456970 0.8743 MDMin: 22 15:58:34 -558.532672 0.8721 MDMin: 23 15:58:35 -558.712737 1.1449 MDMin: 24 15:58:35 -558.895588 1.2599 MDMin: 25 15:58:35 -559.173836 2.1539 MDMin: 26 15:58:36 -559.499583 1.3929 MDMin: 27 15:58:37 -559.817054 1.1034 MDMin: 28 15:58:37 -560.164656 0.7876 MDMin: 29 15:58:38 -560.401867 1.2822 MDMin: 30 15:58:38 -560.507320 1.8398 MDMin: 31 15:58:39 -560.542040 1.0448 MDMin: 32 15:58:39 -560.565624 0.9965 MDMin: 33 15:58:40 -560.586965 1.0566 MDMin: 34 15:58:41 -560.605826 1.3619 MDMin: 35 15:58:41 -560.629738 1.6639 MDMin: 36 15:58:42 -560.648264 1.7244 MDMin: 37 15:58:43 -560.665892 1.7843 MDMin: 38 15:58:43 -560.684672 1.2988 MDMin: 39 15:58:44 -560.707266 1.4909 MDMin: 40 15:58:45 -560.723663 1.7073 MDMin: 41 15:58:46 -560.732479 0.9731 MDMin: 42 15:58:47 -560.742788 0.8739 MDMin: 43 15:58:48 -560.755108 0.9422 MDMin: 44 15:58:49 -560.766600 1.4920 MDMin: 45 15:58:49 -560.771764 1.0032 MDMin: 46 15:58:50 -560.776697 1.1815 MDMin: 47 15:58:52 -560.782483 1.1171 MDMin: 48 15:58:53 -560.788092 1.1866 MDMin: 49 15:58:53 -560.794277 1.5395 MDMin: 50 15:58:54 -560.797431 0.9072 MDMin: 51 15:58:55 -560.800161 0.7725 MDMin: 52 15:58:56 -560.803769 0.7305 MDMin: 53 15:58:57 -560.807803 0.8423 MDMin: 54 15:58:58 -560.811028 1.3803 MDMin: 55 15:58:59 -560.812879 1.1070 MDMin: 56 15:59:00 -560.814466 1.1086 MDMin: 57 15:59:01 -560.820942 0.8796 MDMin: 58 15:59:01 -560.828385 0.9968 MDMin: 59 15:59:03 -560.834815 1.2360 MDMin: 60 15:59:04 -560.839408 0.9198 MDMin: 61 15:59:04 -560.844077 0.9421 MDMin: 62 15:59:05 -560.849834 0.8911 MDMin: 63 15:59:06 -560.856182 1.0718 MDMin: 64 15:59:07 -560.861018 0.9913 MDMin: 65 15:59:07 -560.864905 0.8735 MDMin: 66 15:59:08 -560.869922 1.2353 MDMin: 67 15:59:09 -560.876424 1.5125 MDMin: 68 15:59:10 -560.883735 1.2538 MDMin: 69 15:59:10 -560.889831 1.3047 MDMin: 70 15:59:11 -560.894145 0.9576 MDMin: 71 15:59:12 -560.899768 0.7803 MDMin: 72 15:59:13 -560.907681 0.8863 MDMin: 73 15:59:14 -560.917503 1.1387 MDMin: 74 15:59:15 -560.926661 1.2793 MDMin: 75 15:59:15 -560.933829 0.9300 MDMin: 76 15:59:17 -560.943867 0.9639 MDMin: 77 15:59:17 -560.958213 0.9633 MDMin: 78 15:59:18 -560.974281 1.2113 MDMin: 79 15:59:19 -560.986430 1.0892 MDMin: 80 15:59:20 -560.995990 0.9138 MDMin: 81 15:59:20 -561.007879 0.9190 MDMin: 82 15:59:21 -561.021952 1.1013 MDMin: 83 15:59:22 -561.035918 1.5643 MDMin: 84 15:59:22 -561.046626 1.6633 MDMin: 85 15:59:23 -561.054831 1.3482 MDMin: 86 15:59:24 -561.063116 1.3609 MDMin: 87 15:59:25 -561.072170 1.3009 MDMin: 88 15:59:26 -561.081439 1.4220 MDMin: 89 15:59:27 -561.088686 1.3777 MDMin: 90 15:59:27 -561.093982 1.7118 MDMin: 91 15:59:28 -561.100157 2.2070 MDMin: 92 15:59:29 -561.096828 1.6298 MDMin: 93 15:59:30 -561.106412 1.3332 MDMin: 94 15:59:31 -561.112425 1.2734 MDMin: 95 15:59:32 -561.117123 1.0299 MDMin: 96 15:59:32 -561.122129 1.1461 MDMin: 97 15:59:33 -561.127993 1.0662 MDMin: 98 15:59:34 -561.133098 1.0594 MDMin: 99 15:59:35 -561.136734 0.6532 MDMin: 100 15:59:36 -561.141189 0.7957 MDMin: 101 15:59:37 -561.147029 1.0672 MDMin: 102 15:59:38 -561.131881 1.0533 MDMin: 103 15:59:39 -561.152145 1.0742 MDMin: 104 15:59:40 -561.156640 0.9981 MDMin: 105 15:59:40 -561.161919 1.0851 MDMin: 106 15:59:42 -561.167163 1.6989 MDMin: 107 15:59:43 -561.172663 1.7681 MDMin: 108 15:59:44 -561.171710 1.3763 MDMin: 109 15:59:45 -561.176444 1.2467 MDMin: 110 15:59:45 -561.181447 1.1292 MDMin: 111 15:59:46 -561.187435 1.0103 MDMin: 112 15:59:47 -561.193079 1.3435 MDMin: 113 15:59:47 -561.198632 1.7047 MDMin: 114 15:59:48 -561.172341 1.2227 MDMin: 115 15:59:49 -561.201276 1.2717 MDMin: 116 15:59:49 -561.207679 1.1793 MDMin: 117 15:59:51 -561.215410 1.4133 MDMin: 118 15:59:52 -561.221589 1.8979 MDMin: 119 15:59:52 -561.212769 1.7718 MDMin: 120 15:59:53 -561.226228 1.8009 MDMin: 121 15:59:54 -561.233713 1.6829 MDMin: 122 15:59:55 -561.243327 1.2275 MDMin: 123 15:59:56 -561.250553 1.6958 MDMin: 124 15:59:57 -561.243743 0.8575 MDMin: 125 15:59:58 -561.254524 1.0454 MDMin: 126 15:59:58 -561.261914 1.2596 MDMin: 127 15:59:59 -561.271990 1.9793 MDMin: 128 16:00:00 -561.255482 1.8211 MDMin: 129 16:00:01 -561.278694 1.6546 MDMin: 130 16:00:02 -561.285086 1.2560 MDMin: 131 16:00:02 -561.292970 1.1413 MDMin: 132 16:00:03 -561.303134 1.0230 MDMin: 133 16:00:04 -561.314360 1.0285 MDMin: 134 16:00:05 -561.325681 1.3886 MDMin: 135 16:00:06 -561.330681 0.8208 MDMin: 136 16:00:07 -561.314158 0.9349 MDMin: 137 16:00:08 -561.338646 1.0269 MDMin: 138 16:00:09 -561.357358 1.1350 MDMin: 139 16:00:10 -561.379187 1.5533 MDMin: 140 16:00:10 -561.386824 1.3319 MDMin: 141 16:00:11 -561.402821 1.0900 MDMin: 142 16:00:12 -561.401665 2.3997 MDMin: 143 16:00:13 -561.424779 1.1625 MDMin: 144 16:00:13 -561.396600 1.8652 MDMin: 145 16:00:14 -561.437956 1.0299 MDMin: 146 16:00:15 -561.446789 1.0183 MDMin: 147 16:00:16 -561.425451 1.0730 MDMin: 148 16:00:17 -561.456097 1.0588 MDMin: 149 16:00:17 -561.453654 0.9164 MDMin: 150 16:00:18 -561.429672 0.9772 MDMin: 151 16:00:19 -561.466019 0.9146 MDMin: 152 16:00:20 -561.447723 1.0799 MDMin: 153 16:00:21 -561.484883 1.1313 MDMin: 154 16:00:22 -561.498542 1.0898 MDMin: 155 16:00:23 -561.485296 0.9201 MDMin: 156 16:00:24 -561.502845 0.9591 MDMin: 157 16:00:24 -561.521908 1.1634 MDMin: 158 16:00:25 -561.542467 1.1697 MDMin: 159 16:00:25 -561.566497 1.6004 MDMin: 160 16:00:26 -561.580712 1.5357 MDMin: 161 16:00:27 -561.583063 1.6487 MDMin: 162 16:00:28 -561.625637 1.6785 MDMin: 163 16:00:29 -561.629668 1.2526 MDMin: 164 16:00:29 -561.682858 1.3343 MDMin: 165 16:00:30 -561.652673 1.4994 MDMin: 166 16:00:31 -561.514083 1.3016 MDMin: 167 16:00:32 -561.568387 2.3695 MDMin: 168 16:00:33 -561.620257 1.1729 MDMin: 169 16:00:34 -561.684946 1.3556 MDMin: 170 16:00:35 -561.762118 1.0715 MDMin: 171 16:00:36 -561.836574 1.2858 MDMin: 172 16:00:36 -561.830312 1.9749 MDMin: 173 16:00:37 -561.877348 0.9439 MDMin: 174 16:00:38 -561.944577 0.9437 MDMin: 175 16:00:40 -562.040577 1.1154 MDMin: 176 16:00:41 -562.127430 1.0126 MDMin: 177 16:00:42 -562.143247 1.6195 MDMin: 178 16:00:43 -562.155023 0.7025 MDMin: 179 16:00:44 -562.169717 0.8647 MDMin: 180 16:00:44 -562.131183 0.9702 MDMin: 181 16:00:45 -562.238980 0.9266 MDMin: 182 16:00:46 -562.250730 0.9519 MDMin: 183 16:00:47 -562.294652 1.3928 MDMin: 184 16:00:48 -562.300820 1.5894 MDMin: 185 16:00:48 -562.321182 2.0359 MDMin: 186 16:00:50 -562.299171 1.7954 MDMin: 187 16:00:50 -562.360785 1.7864 MDMin: 188 16:00:50 -562.372159 1.6914 MDMin: 189 16:00:50 -562.395361 1.6128 MDMin: 190 16:00:51 -562.413836 1.3436 MDMin: 191 16:00:51 -562.434177 1.5103 MDMin: 192 16:00:51 -562.458068 1.5135 MDMin: 193 16:00:52 -562.479641 1.4720 MDMin: 194 16:00:52 -562.500620 1.4286 MDMin: 195 16:00:53 -562.514012 1.2023 MDMin: 196 16:00:53 -562.506121 1.0171 MDMin: 197 16:00:54 -562.489520 1.1181 MDMin: 198 16:00:55 -562.499370 1.1116 MDMin: 199 16:00:56 -562.470446 1.3457 MDMin: 200 16:00:57 -562.482347 1.0952 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 562.411540 Iterations: 19 Function evaluations: 38 Formation Energy: 63.50997421592422 Migration Energy: 16.03948901203421 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:01:13 -990.355675 67.3335 MDMin: 1 16:01:14 -1002.578934 4.5063 MDMin: 2 16:01:15 -993.276010 2.7541 MDMin: 3 16:01:16 -982.773268 2.6951 MDMin: 4 16:01:17 -975.876444 2.4612 MDMin: 5 16:01:18 -974.218191 3.1000 MDMin: 6 16:01:19 -972.789959 8.2380 MDMin: 7 16:01:21 -973.859998 1.8316 MDMin: 8 16:01:22 -973.645231 1.8395 MDMin: 9 16:01:23 -973.516682 1.7002 MDMin: 10 16:01:25 -973.223408 2.2714 MDMin: 11 16:01:25 -973.502380 2.8487 MDMin: 12 16:01:26 -973.830394 1.9098 MDMin: 13 16:01:27 -974.141406 1.5991 MDMin: 14 16:01:28 -974.155363 2.3525 MDMin: 15 16:01:29 -974.453936 3.1778 MDMin: 16 16:01:29 -974.501534 1.8210 MDMin: 17 16:01:30 -974.752533 1.4841 MDMin: 18 16:01:31 -974.949368 1.5480 MDMin: 19 16:01:32 -975.244024 1.7174 MDMin: 20 16:01:34 -975.200930 2.5047 MDMin: 21 16:01:35 -975.583131 1.2276 MDMin: 22 16:01:36 -975.722497 1.2018 MDMin: 23 16:01:37 -975.876961 1.1068 MDMin: 24 16:01:38 -975.986681 1.6591 MDMin: 25 16:01:39 -976.112483 2.0209 MDMin: 26 16:01:40 -976.258142 1.5656 MDMin: 27 16:01:40 -976.423544 1.3355 MDMin: 28 16:01:42 -976.445234 1.3848 MDMin: 29 16:01:43 -976.584191 1.6538 MDMin: 30 16:01:44 -976.481487 1.8906 MDMin: 31 16:01:45 -976.550401 1.6998 MDMin: 32 16:01:46 -976.521379 1.2923 MDMin: 33 16:01:46 -976.602716 1.1985 MDMin: 34 16:01:47 -976.571746 1.5733 MDMin: 35 16:01:48 -976.646146 1.6383 MDMin: 36 16:01:49 -976.752841 1.2460 MDMin: 37 16:01:50 -976.892982 1.3255 MDMin: 38 16:01:51 -976.890879 1.2404 MDMin: 39 16:01:51 -977.069806 1.4475 MDMin: 40 16:01:52 -977.118974 1.4900 MDMin: 41 16:01:53 -977.171480 1.1222 MDMin: 42 16:01:54 -977.235526 1.3370 MDMin: 43 16:01:55 -977.342603 1.6332 MDMin: 44 16:01:56 -977.452399 1.2973 MDMin: 45 16:01:57 -977.652363 0.8766 MDMin: 46 16:01:57 -977.699754 1.0426 MDMin: 47 16:01:58 -977.893290 1.0933 MDMin: 48 16:01:59 -977.951199 1.4828 MDMin: 49 16:02:00 -978.032121 2.1084 MDMin: 50 16:02:00 -978.266213 1.7150 MDMin: 51 16:02:01 -978.440226 1.3373 MDMin: 52 16:02:02 -978.439456 1.1523 MDMin: 53 16:02:03 -978.585623 1.2660 MDMin: 54 16:02:04 -978.608656 1.7361 MDMin: 55 16:02:05 -978.664406 2.1572 MDMin: 56 16:02:06 -978.775361 1.6918 MDMin: 57 16:02:07 -978.878096 1.2919 MDMin: 58 16:02:07 -978.816055 1.4471 MDMin: 59 16:02:08 -978.979752 1.8453 MDMin: 60 16:02:09 -978.898359 2.0530 MDMin: 61 16:02:10 -979.057968 1.4015 MDMin: 62 16:02:11 -979.071542 1.4280 MDMin: 63 16:02:13 -979.098874 1.3888 MDMin: 64 16:02:13 -979.120184 1.4173 MDMin: 65 16:02:14 -979.086367 1.8645 MDMin: 66 16:02:15 -979.165914 1.3452 MDMin: 67 16:02:15 -979.200033 1.3742 MDMin: 68 16:02:16 -979.294134 1.6054 MDMin: 69 16:02:17 -979.384234 1.8945 MDMin: 70 16:02:18 -979.501386 1.5133 MDMin: 71 16:02:18 -979.599757 2.0576 MDMin: 72 16:02:19 -979.509636 2.5234 MDMin: 73 16:02:20 -979.672119 2.4594 MDMin: 74 16:02:21 -979.744868 1.9783 MDMin: 75 16:02:22 -979.722819 2.1390 MDMin: 76 16:02:23 -979.812355 2.6795 MDMin: 77 16:02:24 -979.716882 3.2583 MDMin: 78 16:02:25 -979.861573 2.2108 MDMin: 79 16:02:26 -979.932417 2.0479 MDMin: 80 16:02:27 -979.989020 2.6929 MDMin: 81 16:02:28 -979.954661 3.1187 MDMin: 82 16:02:29 -980.017846 2.1910 MDMin: 83 16:02:29 -980.078093 2.1640 MDMin: 84 16:02:30 -980.078619 2.9507 MDMin: 85 16:02:30 -980.091846 2.8605 MDMin: 86 16:02:31 -980.141480 2.0235 MDMin: 87 16:02:32 -980.183144 2.3394 MDMin: 88 16:02:33 -980.069839 3.3197 MDMin: 89 16:02:34 -980.192449 2.8024 MDMin: 90 16:02:35 -980.230247 1.5716 MDMin: 91 16:02:36 -980.264291 1.8962 MDMin: 92 16:02:37 -980.124484 3.2310 MDMin: 93 16:02:38 -980.265409 3.0652 MDMin: 94 16:02:39 -980.302543 1.8189 MDMin: 95 16:02:40 -980.332966 2.2140 MDMin: 96 16:02:41 -980.184960 3.6129 MDMin: 97 16:02:42 -980.340145 2.7304 MDMin: 98 16:02:43 -980.370475 2.2058 MDMin: 99 16:02:44 -980.402049 1.5574 MDMin: 100 16:02:45 -980.332798 2.7523 MDMin: 101 16:02:46 -980.424787 3.0948 MDMin: 102 16:02:47 -980.454487 2.7359 MDMin: 103 16:02:48 -980.627267 2.7060 MDMin: 104 16:02:48 -980.639288 3.1660 MDMin: 105 16:02:49 -980.812481 2.1180 MDMin: 106 16:02:50 -980.907236 1.3020 MDMin: 107 16:02:51 -980.909661 1.6380 MDMin: 108 16:02:52 -980.944218 2.2385 MDMin: 109 16:02:53 -980.880241 3.2551 MDMin: 110 16:02:54 -980.537879 5.0267 MDMin: 111 16:02:55 -980.847330 2.9953 MDMin: 112 16:02:56 -980.892958 1.1194 MDMin: 113 16:02:56 -980.932143 1.2167 MDMin: 114 16:02:58 -980.955993 1.3902 MDMin: 115 16:02:58 -980.814470 2.8800 MDMin: 116 16:03:00 -980.562751 4.4518 MDMin: 117 16:03:00 -980.827115 3.0696 MDMin: 118 16:03:01 -980.853827 1.2702 MDMin: 119 16:03:02 -980.864695 1.4447 MDMin: 120 16:03:03 -980.739096 1.7108 MDMin: 121 16:03:04 -980.616708 2.9534 MDMin: 122 16:03:04 -980.245858 4.7739 MDMin: 123 16:03:05 -980.579224 2.7469 MDMin: 124 16:03:07 -980.585448 1.0612 MDMin: 125 16:03:08 -980.733900 1.2848 MDMin: 126 16:03:08 -980.770479 1.6057 MDMin: 127 16:03:09 -980.779695 1.8123 MDMin: 128 16:03:10 -980.326091 4.3789 MDMin: 129 16:03:11 -980.269334 3.9675 MDMin: 130 16:03:13 -980.706521 1.2074 MDMin: 131 16:03:13 -980.791500 1.1997 MDMin: 132 16:03:14 -980.886825 1.4900 MDMin: 133 16:03:15 -980.787709 2.5229 MDMin: 134 16:03:15 -980.748447 2.9122 MDMin: 135 16:03:16 -980.992865 1.6615 MDMin: 136 16:03:17 -980.980244 1.5847 MDMin: 137 16:03:18 -981.057790 1.7847 MDMin: 138 16:03:19 -981.103394 1.9999 MDMin: 139 16:03:20 -981.010104 2.9129 MDMin: 140 16:03:21 -981.013400 3.0181 MDMin: 141 16:03:22 -981.244582 1.9527 MDMin: 142 16:03:23 -981.375479 1.2928 MDMin: 143 16:03:24 -981.269786 1.8812 MDMin: 144 16:03:25 -981.245814 2.3506 MDMin: 145 16:03:25 -981.040276 3.5994 MDMin: 146 16:03:26 -981.149281 2.9600 MDMin: 147 16:03:26 -981.380827 1.2162 MDMin: 148 16:03:28 -981.276495 1.2799 MDMin: 149 16:03:29 -981.234357 1.6373 MDMin: 150 16:03:29 -981.235496 2.1321 MDMin: 151 16:03:30 -981.144907 2.8112 MDMin: 152 16:03:31 -981.146250 2.9139 MDMin: 153 16:03:32 -981.364980 1.5919 MDMin: 154 16:03:33 -981.406345 0.9519 MDMin: 155 16:03:33 -981.372081 1.0021 MDMin: 156 16:03:34 -981.398523 1.3141 MDMin: 157 16:03:35 -981.254488 2.4184 MDMin: 158 16:03:36 -981.176394 2.9229 MDMin: 159 16:03:37 -981.469935 1.2616 MDMin: 160 16:03:38 -981.487485 1.0085 MDMin: 161 16:03:39 -981.499331 1.6420 MDMin: 162 16:03:40 -981.473300 3.2366 MDMin: 163 16:03:41 -981.520240 1.4914 MDMin: 164 16:03:42 -981.555844 1.9628 MDMin: 165 16:03:43 -981.502008 2.6662 MDMin: 166 16:03:43 -981.587574 1.3923 MDMin: 167 16:03:45 -981.687869 1.8239 MDMin: 168 16:03:45 -981.684755 3.0180 MDMin: 169 16:03:46 -981.694113 1.7090 MDMin: 170 16:03:46 -981.714775 2.1249 MDMin: 171 16:03:47 -981.749313 2.4755 MDMin: 172 16:03:48 -981.791184 3.4385 MDMin: 173 16:03:50 -981.834693 2.8758 MDMin: 174 16:03:51 -981.878762 1.9048 MDMin: 175 16:03:51 -981.847340 2.2126 MDMin: 176 16:03:52 -981.889223 2.0556 MDMin: 177 16:03:53 -982.067410 2.3333 MDMin: 178 16:03:54 -982.084644 3.5835 MDMin: 179 16:03:54 -982.073835 1.9251 MDMin: 180 16:03:55 -982.081694 1.8727 MDMin: 181 16:03:56 -982.115482 2.1187 MDMin: 182 16:03:57 -982.127888 3.4543 MDMin: 183 16:03:57 -982.237906 1.8151 MDMin: 184 16:03:58 -982.328314 1.7176 MDMin: 185 16:03:58 -982.346188 1.3448 MDMin: 186 16:03:59 -982.425151 1.1444 MDMin: 187 16:03:59 -982.510402 1.3781 MDMin: 188 16:04:00 -982.593218 3.0265 MDMin: 189 16:04:01 -982.656673 3.8417 MDMin: 190 16:04:02 -982.693858 1.2771 MDMin: 191 16:04:03 -982.745222 1.7371 MDMin: 192 16:04:04 -982.716497 3.5699 MDMin: 193 16:04:05 -982.747608 1.7730 MDMin: 194 16:04:06 -982.766358 1.9218 MDMin: 195 16:04:07 -982.797698 2.2760 MDMin: 196 16:04:08 -982.822874 3.5496 MDMin: 197 16:04:09 -982.823493 2.5522 MDMin: 198 16:04:09 -982.870960 1.3250 MDMin: 199 16:04:10 -982.920216 1.3246 MDMin: 200 16:04:11 -982.912949 1.2074 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 982.835891 Iterations: 20 Function evaluations: 40 Formation Energy: 105.60692580302953 Migration Energy: 22.74269470549143 Calculating Size 7 ... [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. [ERR1047]FIRE Failed: Steps Exceeds Maximum. Vacancy Formation Energy May Not Be Accurate. Step Time Energy fmax MDMin: 0 16:04:34 -1519.119764 90.2275 MDMin: 1 16:04:36 -1587.876498 4.4980 MDMin: 2 16:04:37 -1588.582827 3.3890 MDMin: 3 16:04:38 -1574.412847 3.9468 MDMin: 4 16:04:39 -1564.167432 5.3404 MDMin: 5 16:04:40 -1558.847950 10.8701 MDMin: 6 16:04:41 -1557.656857 3.1644 MDMin: 7 16:04:42 -1555.730984 2.0919 MDMin: 8 16:04:42 -1554.872658 2.8210 MDMin: 9 16:04:43 -1554.440118 5.1079 MDMin: 10 16:04:44 -1554.008526 2.7912 MDMin: 11 16:04:45 -1553.584960 1.8851 MDMin: 12 16:04:45 -1553.025833 1.5480 MDMin: 13 16:04:46 -1552.698278 3.0134 MDMin: 14 16:04:47 -1552.535632 3.9028 MDMin: 15 16:04:47 -1552.551705 1.8473 MDMin: 16 16:04:48 -1552.318018 1.4861 MDMin: 17 16:04:49 -1552.021758 1.4988 MDMin: 18 16:04:51 -1551.924474 2.4626 MDMin: 19 16:04:52 -1552.106379 2.4117 MDMin: 20 16:04:52 -1552.268399 1.1617 MDMin: 21 16:04:53 -1552.500329 1.2062 MDMin: 22 16:04:54 -1552.290045 1.6137 MDMin: 23 16:04:55 -1552.399071 2.2202 MDMin: 24 16:04:56 -1552.509756 1.7777 MDMin: 25 16:04:58 -1552.597054 1.5403 MDMin: 26 16:04:59 -1552.703373 1.5467 MDMin: 27 16:04:59 -1552.492075 1.9748 MDMin: 28 16:05:00 -1552.355833 2.6249 MDMin: 29 16:05:01 -1552.331633 2.1761 MDMin: 30 16:05:02 -1552.316182 1.4796 MDMin: 31 16:05:03 -1552.286815 1.6057 MDMin: 32 16:05:04 -1552.284522 2.3517 MDMin: 33 16:05:05 -1552.276887 2.5635 MDMin: 34 16:05:06 -1552.235952 1.4558 MDMin: 35 16:05:07 -1552.180493 1.3538 MDMin: 36 16:05:08 -1552.124689 1.8183 MDMin: 37 16:05:09 -1552.094193 2.2459 MDMin: 38 16:05:10 -1552.088977 1.6880 MDMin: 39 16:05:10 -1552.081549 1.4717 MDMin: 40 16:05:11 -1552.059954 1.4544 MDMin: 41 16:05:12 -1552.001733 1.8480 MDMin: 42 16:05:13 -1551.906575 2.0639 MDMin: 43 16:05:14 -1551.824485 1.6496 MDMin: 44 16:05:15 -1551.761742 1.3715 MDMin: 45 16:05:15 -1551.715478 1.5502 MDMin: 46 16:05:16 -1551.670274 1.9807 MDMin: 47 16:05:17 -1551.645104 1.9428 MDMin: 48 16:05:18 -1551.648956 1.4866 MDMin: 49 16:05:18 -1551.650652 1.4526 MDMin: 50 16:05:19 -1551.650313 1.7660 MDMin: 51 16:05:20 -1551.653192 1.9418 MDMin: 52 16:05:21 -1551.656422 1.6394 MDMin: 53 16:05:22 -1551.653987 1.4802 MDMin: 54 16:05:22 -1551.632480 1.6523 MDMin: 55 16:05:24 -1551.585043 1.9277 MDMin: 56 16:05:25 -1551.548431 1.8694 MDMin: 57 16:05:26 -1551.524288 1.5839 MDMin: 58 16:05:27 -1551.497344 1.6085 MDMin: 59 16:05:28 -1551.459957 1.6278 MDMin: 60 16:05:29 -1551.433935 1.8907 MDMin: 61 16:05:29 -1551.407544 1.7898 MDMin: 62 16:05:31 -1551.405146 1.3574 MDMin: 63 16:05:31 -1551.403783 1.5166 MDMin: 64 16:05:33 -1551.420059 1.8333 MDMin: 65 16:05:34 -1551.451751 2.1580 MDMin: 66 16:05:35 -1551.486492 2.0665 MDMin: 67 16:05:37 -1551.521439 1.9220 MDMin: 68 16:05:38 -1551.551628 2.0295 MDMin: 69 16:05:39 -1551.563334 2.3419 MDMin: 70 16:05:40 -1551.573417 2.6072 MDMin: 71 16:05:41 -1551.593954 2.3024 MDMin: 72 16:05:42 -1551.622071 1.7912 MDMin: 73 16:05:42 -1551.658398 1.9666 MDMin: 74 16:05:43 -1551.701821 2.5255 MDMin: 75 16:05:44 -1551.746344 2.6558 MDMin: 76 16:05:45 -1551.793995 1.9758 MDMin: 77 16:05:46 -1551.852558 1.8774 MDMin: 78 16:05:47 -1551.929631 2.0879 MDMin: 79 16:05:48 -1552.024396 2.3657 MDMin: 80 16:05:49 -1552.124549 2.3165 MDMin: 81 16:05:50 -1552.218481 2.1066 MDMin: 82 16:05:51 -1552.306798 2.0432 MDMin: 83 16:05:52 -1552.389683 2.2132 MDMin: 84 16:05:54 -1552.416614 2.3050 MDMin: 85 16:05:55 -1552.503396 1.6538 MDMin: 86 16:05:56 -1552.465170 1.4449 MDMin: 87 16:05:57 -1552.550374 1.5526 MDMin: 88 16:05:57 -1552.592384 2.3149 MDMin: 89 16:05:59 -1552.617804 3.0392 MDMin: 90 16:06:01 -1552.654149 2.0293 MDMin: 91 16:06:02 -1552.679891 1.4254 MDMin: 92 16:06:03 -1552.686048 1.8535 MDMin: 93 16:06:04 -1552.681020 2.6508 MDMin: 94 16:06:05 -1552.713038 2.3947 MDMin: 95 16:06:06 -1552.732131 1.4308 MDMin: 96 16:06:07 -1552.734574 1.4159 MDMin: 97 16:06:08 -1552.734324 1.8544 MDMin: 98 16:06:09 -1552.752332 2.3184 MDMin: 99 16:06:10 -1552.775354 2.4391 MDMin: 100 16:06:10 -1552.701780 2.4708 MDMin: 101 16:06:11 -1552.783651 1.7383 MDMin: 102 16:06:12 -1552.736120 1.7205 MDMin: 103 16:06:14 -1552.797744 1.8797 MDMin: 104 16:06:14 -1552.749612 2.1473 MDMin: 105 16:06:15 -1552.815284 1.9111 MDMin: 106 16:06:17 -1552.769283 1.7516 MDMin: 107 16:06:18 -1552.830177 1.5960 MDMin: 108 16:06:18 -1552.851261 2.0915 MDMin: 109 16:06:19 -1552.784382 2.3832 MDMin: 110 16:06:20 -1552.848631 2.0760 MDMin: 111 16:06:21 -1552.862363 2.0426 MDMin: 112 16:06:22 -1552.861840 2.3478 MDMin: 113 16:06:23 -1552.858544 2.5349 MDMin: 114 16:06:24 -1552.846062 2.2566 MDMin: 115 16:06:25 -1552.820244 1.8455 MDMin: 116 16:06:25 -1552.784180 2.0738 MDMin: 117 16:06:27 -1552.756214 2.5667 MDMin: 118 16:06:27 -1552.727864 2.5812 MDMin: 119 16:06:28 -1552.689065 2.0467 MDMin: 120 16:06:29 -1552.675970 2.1741 MDMin: 121 16:06:30 -1552.747125 2.5351 MDMin: 122 16:06:32 -1552.784644 2.7320 MDMin: 123 16:06:33 -1552.799960 2.1628 MDMin: 124 16:06:33 -1552.805574 2.0675 MDMin: 125 16:06:34 -1552.807205 2.2487 MDMin: 126 16:06:35 -1552.807910 2.4502 MDMin: 127 16:06:36 -1552.808975 2.1030 MDMin: 128 16:06:37 -1552.810964 1.9229 MDMin: 129 16:06:38 -1552.814433 2.0118 MDMin: 130 16:06:38 -1552.819790 2.3106 MDMin: 131 16:06:39 -1552.826838 2.5996 MDMin: 132 16:06:40 -1552.834922 2.3988 MDMin: 133 16:06:42 -1552.844386 1.9741 MDMin: 134 16:06:42 -1552.856946 2.1359 MDMin: 135 16:06:43 -1552.873485 2.6026 MDMin: 136 16:06:44 -1552.892328 2.5520 MDMin: 137 16:06:45 -1552.912602 1.7663 MDMin: 138 16:06:46 -1552.938864 1.7906 MDMin: 139 16:06:47 -1552.973512 2.2033 MDMin: 140 16:06:47 -1553.011625 2.4543 MDMin: 141 16:06:48 -1553.046834 1.8297 MDMin: 142 16:06:48 -1553.084546 1.6866 MDMin: 143 16:06:49 -1553.128900 1.9628 MDMin: 144 16:06:51 -1553.175510 2.4489 MDMin: 145 16:06:52 -1553.216297 2.5322 MDMin: 146 16:06:53 -1553.251107 2.1423 MDMin: 147 16:06:53 -1553.287338 2.0479 MDMin: 148 16:06:54 -1553.328120 2.1447 MDMin: 149 16:06:55 -1553.369098 2.4519 MDMin: 150 16:06:56 -1553.404827 2.2630 MDMin: 151 16:06:57 -1553.438149 1.8466 MDMin: 152 16:06:58 -1553.473341 2.0125 MDMin: 153 16:06:58 -1553.509273 2.5189 MDMin: 154 16:06:59 -1553.542236 2.7645 MDMin: 155 16:07:00 -1553.569717 2.3504 MDMin: 156 16:07:01 -1553.595168 2.1252 MDMin: 157 16:07:01 -1553.622220 2.2329 MDMin: 158 16:07:01 -1553.650148 2.5581 MDMin: 159 16:07:02 -1553.676890 2.7747 MDMin: 160 16:07:02 -1553.701994 2.6359 MDMin: 161 16:07:02 -1553.727025 2.4282 MDMin: 162 16:07:03 -1553.693035 2.5423 MDMin: 163 16:07:04 -1553.909227 2.3464 MDMin: 164 16:07:04 -1553.906027 2.4330 MDMin: 165 16:07:05 -1553.901509 2.8419 MDMin: 166 16:07:06 -1553.932270 1.8247 MDMin: 167 16:07:07 -1553.957100 1.5698 MDMin: 168 16:07:08 -1553.976949 2.3232 MDMin: 169 16:07:08 -1553.966377 4.9484 MDMin: 170 16:07:09 -1554.108264 3.8038 MDMin: 171 16:07:10 -1554.102362 1.2533 MDMin: 172 16:07:11 -1554.103463 1.2673 MDMin: 173 16:07:11 -1554.021410 1.7444 MDMin: 174 16:07:12 -1554.104443 1.8428 MDMin: 175 16:07:13 -1554.102376 1.2541 MDMin: 176 16:07:14 -1554.175365 1.1209 MDMin: 177 16:07:15 -1554.200098 1.0421 MDMin: 178 16:07:16 -1554.185905 1.8406 MDMin: 179 16:07:17 -1554.362814 3.8963 MDMin: 180 16:07:18 -1554.366375 2.6911 MDMin: 181 16:07:19 -1554.372178 1.4693 MDMin: 182 16:07:20 -1554.377721 1.5046 MDMin: 183 16:07:21 -1554.341220 2.7539 MDMin: 184 16:07:22 -1554.364566 3.1427 MDMin: 185 16:07:23 -1554.509075 1.2057 MDMin: 186 16:07:24 -1554.518689 1.3933 MDMin: 187 16:07:24 -1554.522202 1.2873 MDMin: 188 16:07:25 -1554.603584 1.3208 MDMin: 189 16:07:26 -1554.634990 1.2506 MDMin: 190 16:07:26 -1554.586345 2.3367 MDMin: 191 16:07:27 -1554.507992 2.8590 MDMin: 192 16:07:28 -1554.686023 1.1775 MDMin: 193 16:07:29 -1554.738003 1.2722 MDMin: 194 16:07:30 -1554.771647 1.3116 MDMin: 195 16:07:31 -1554.806289 1.2295 MDMin: 196 16:07:32 -1554.667777 1.6154 MDMin: 197 16:07:32 -1554.770866 2.6919 MDMin: 198 16:07:34 -1554.790411 2.0948 MDMin: 199 16:07:35 -1554.843015 1.7340 MDMin: 200 16:07:36 -1554.934687 1.4655 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1555.890869 Iterations: 17 Function evaluations: 34 Formation Energy: 175.30742181982032 Migration Energy: 34.83900779841542 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 16.03948901203421, 63.50997421592422] [6, 22.74269470549143, 105.60692580302953] [7, 34.83900779841542, 175.30742181982032] [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: [16.03948901203421, 22.74269470549143] Fitting Results: (array([ 31.95039483, -1988.86322773]), 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: [22.74269470549143, 34.83900779841542] Fitting Results: (array([ 55.41226471, -7056.62712148]), 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: [16.03948901203421, 22.74269470549143, 34.83900779841542] Fitting Results: (array([ 42.46829413, -3459.85260927]), array([21.35057071]), 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: [63.50997421592422, 105.60692580302953] Fitting Results: (array([ 163.43240875, -12490.30431705]), 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: [105.60692580302953, 175.30742181982032] Fitting Results: (array([ 293.85314733, -40661.18384954]), 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: [63.50997421592422, 105.60692580302953, 175.30742181982032] Fitting Results: (array([ 221.89970917, -20667.29628622]), array([659.74719931]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [55.41226471236489, 12.943970582251637] Vacancy Formation Energy: [293.85314732869284, 71.95343816116059] 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" 55.41226471236489 "source-unit" "eV" "source-std-uncert-value" 12.943970582251637 } "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" 4.500390107568819 "source-unit" "angstrom" } "host-b" { "source-value" 4.500390107568819 "source-unit" "angstrom" } "host-c" { "source-value" 7.349106271341805 "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" [ "Co" ] } } { "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" 293.85314732869284 "source-unit" "eV" "source-std-uncert-value" 71.95343816116059 } "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" 4.500390107568819 "source-unit" "angstrom" } "host-b" { "source-value" 4.500390107568819 "source-unit" "angstrom" } "host-c" { "source-value" 7.349106271341805 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -5.156313280695409 "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" 4.500390107568819 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.500390107568819 "source-unit" "angstrom" } "reservoir-c" { "source-value" 7.349106271341805 "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" [ "Co" ] } } ]