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: Na LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 bcc [3.654274336993694] 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 11:36:48 -1452.208461 5.4849 MDMin: 1 11:36:48 -1453.762470 1.2099 MDMin: 2 11:36:49 -1453.936953 2.2785 MDMin: 3 11:36:50 -1454.162403 1.5084 MDMin: 4 11:36:50 -1454.432042 0.5651 MDMin: 5 11:36:52 -1454.496275 0.4722 MDMin: 6 11:36:53 -1454.448281 1.1650 MDMin: 7 11:36:55 -1454.522083 0.8276 MDMin: 8 11:36:56 -1454.633184 0.3127 MDMin: 9 11:36:58 -1454.651766 0.2780 MDMin: 10 11:36:59 -1454.625293 0.5990 MDMin: 11 11:37:00 -1454.618360 0.6202 MDMin: 12 11:37:02 -1454.692782 0.2467 MDMin: 13 11:37:04 -1454.705026 0.1629 MDMin: 14 11:37:05 -1454.701782 0.3083 MDMin: 15 11:37:07 -1454.689896 0.6088 MDMin: 16 11:37:09 -1454.709615 0.5237 MDMin: 17 11:37:11 -1454.724940 0.2415 MDMin: 18 11:37:12 -1454.728214 0.2180 MDMin: 19 11:37:13 -1454.730330 0.3682 MDMin: 20 11:37:15 -1454.732061 0.5446 MDMin: 21 11:37:16 -1454.733733 0.5192 MDMin: 22 11:37:17 -1454.734987 0.3338 MDMin: 23 11:37:17 -1454.735867 0.2505 MDMin: 24 11:37:18 -1454.736708 0.2810 MDMin: 25 11:37:19 -1454.737496 0.3759 MDMin: 26 11:37:21 -1454.738118 0.4207 MDMin: 27 11:37:23 -1454.738600 0.3798 MDMin: 28 11:37:25 -1454.738993 0.3151 MDMin: 29 11:37:27 -1454.739349 0.2884 MDMin: 30 11:37:29 -1454.739692 0.3272 MDMin: 31 11:37:30 -1454.739992 0.3780 MDMin: 32 11:37:32 -1454.740236 0.3794 MDMin: 33 11:37:34 -1454.740436 0.3521 MDMin: 34 11:37:37 -1454.740608 0.3130 MDMin: 35 11:37:37 -1454.740767 0.3384 MDMin: 36 11:37:40 -1454.740911 0.3565 MDMin: 37 11:37:42 -1454.741033 0.3959 MDMin: 38 11:37:43 -1454.741136 0.3689 MDMin: 39 11:37:45 -1454.741225 0.3692 MDMin: 40 11:37:47 -1454.741303 0.3645 MDMin: 41 11:37:50 -1454.741374 0.3742 MDMin: 42 11:37:51 -1454.741436 0.4067 MDMin: 43 11:37:53 -1454.741489 0.3772 MDMin: 44 11:37:55 -1454.741535 0.3912 MDMin: 45 11:37:58 -1454.741575 0.3475 MDMin: 46 11:38:00 -1454.741612 0.3647 MDMin: 47 11:38:01 -1454.741644 0.3350 MDMin: 48 11:38:01 -1454.741673 0.3424 MDMin: 49 11:38:02 -1454.741699 0.2947 MDMin: 50 11:38:03 -1454.741722 0.2790 MDMin: 51 11:38:04 -1454.741743 0.2874 MDMin: 52 11:38:06 -1454.741762 0.2849 MDMin: 53 11:38:07 -1454.741781 0.3028 MDMin: 54 11:38:09 -1454.741797 0.2891 MDMin: 55 11:38:11 -1454.741813 0.2857 MDMin: 56 11:38:13 -1454.741827 0.2632 MDMin: 57 11:38:15 -1454.741841 0.2684 MDMin: 58 11:38:16 -1454.741854 0.2656 MDMin: 59 11:38:18 -1454.741867 0.2782 MDMin: 60 11:38:19 -1454.741878 0.2629 MDMin: 61 11:38:21 -1454.741889 0.2591 MDMin: 62 11:38:23 -1454.741900 0.2467 MDMin: 63 11:38:24 -1454.741911 0.2620 MDMin: 64 11:38:25 -1454.741921 0.2665 MDMin: 65 11:38:27 -1454.741931 0.2804 MDMin: 66 11:38:28 -1454.741940 0.2686 MDMin: 67 11:38:30 -1454.741949 0.2739 MDMin: 68 11:38:32 -1454.741959 0.2744 MDMin: 69 11:38:34 -1454.741968 0.3010 MDMin: 70 11:38:36 -1454.741977 0.3071 MDMin: 71 11:38:38 -1454.741985 0.3232 MDMin: 72 11:38:40 -1454.741994 0.3147 MDMin: 73 11:38:42 -1454.742003 0.3344 MDMin: 74 11:38:44 -1454.742011 0.3432 MDMin: 75 11:38:45 -1454.742020 0.3784 MDMin: 76 11:38:46 -1454.742028 0.3794 MDMin: 77 11:38:47 -1454.742037 0.4018 MDMin: 78 11:38:48 -1454.742045 0.3984 MDMin: 79 11:38:49 -1454.742054 0.4364 MDMin: 80 11:38:50 -1454.742063 0.4455 MDMin: 81 11:38:51 -1454.742071 0.4875 MDMin: 82 11:38:54 -1454.742080 0.4820 MDMin: 83 11:38:55 -1454.742089 0.5202 MDMin: 84 11:38:57 -1454.742098 0.5208 MDMin: 85 11:38:59 -1454.742107 0.5764 MDMin: 86 11:39:01 -1454.742116 0.5754 MDMin: 87 11:39:02 -1454.742125 0.6270 MDMin: 88 11:39:04 -1454.742134 0.6151 MDMin: 89 11:39:05 -1454.742144 0.6743 MDMin: 90 11:39:07 -1454.742153 0.6669 MDMin: 91 11:39:09 -1454.742163 0.7331 MDMin: 92 11:39:11 -1454.742173 0.7124 MDMin: 93 11:39:13 -1454.742183 0.7742 MDMin: 94 11:39:14 -1454.742193 0.7488 MDMin: 95 11:39:15 -1454.742204 0.8174 MDMin: 96 11:39:17 -1454.742215 0.7859 MDMin: 97 11:39:18 -1454.742226 0.8484 MDMin: 98 11:39:20 -1454.742237 0.8051 MDMin: 99 11:39:22 -1454.742249 0.8642 MDMin: 100 11:39:23 -1454.742261 0.8180 MDMin: 101 11:39:24 -1454.742273 0.8712 MDMin: 102 11:39:26 -1454.742286 0.8153 MDMin: 103 11:39:27 -1454.742299 0.8555 MDMin: 104 11:39:28 -1454.742313 0.7957 MDMin: 105 11:39:30 -1454.742327 0.8272 MDMin: 106 11:39:31 -1454.742342 0.7645 MDMin: 107 11:39:32 -1454.742357 0.7814 MDMin: 108 11:39:34 -1454.742373 0.7156 MDMin: 109 11:39:36 -1454.742389 0.7223 MDMin: 110 11:39:38 -1454.742407 0.6601 MDMin: 111 11:39:39 -1454.742425 0.6576 MDMin: 112 11:39:40 -1454.742444 0.5960 MDMin: 113 11:39:41 -1454.742464 0.5853 MDMin: 114 11:39:43 -1454.742485 0.5301 MDMin: 115 11:39:44 -1454.742508 0.5170 MDMin: 116 11:39:46 -1454.742531 0.4659 MDMin: 117 11:39:48 -1454.742557 0.4478 MDMin: 118 11:39:49 -1454.742583 0.4025 MDMin: 119 11:39:51 -1454.742612 0.3857 MDMin: 120 11:39:53 -1454.742642 0.3471 MDMin: 121 11:39:54 -1454.742674 0.3290 MDMin: 122 11:39:56 -1454.742708 0.2941 MDMin: 123 11:39:58 -1454.742745 0.2780 MDMin: 124 11:40:00 -1454.742785 0.2502 MDMin: 125 11:40:01 -1454.742827 0.2359 MDMin: 126 11:40:02 -1454.742872 0.2109 MDMin: 127 11:40:04 -1454.742921 0.2090 MDMin: 128 11:40:05 -1454.742974 0.1782 MDMin: 129 11:40:07 -1454.743031 0.1889 MDMin: 130 11:40:08 -1454.743092 0.1529 MDMin: 131 11:40:08 -1454.743158 0.1689 MDMin: 132 11:40:10 -1454.743230 0.1306 MDMin: 133 11:40:11 -1454.743308 0.1532 MDMin: 134 11:40:12 -1454.743392 0.1164 MDMin: 135 11:40:13 -1454.743484 0.1409 MDMin: 136 11:40:14 -1454.743583 0.1031 MDMin: 137 11:40:15 -1454.743692 0.1299 MDMin: 138 11:40:16 -1454.743811 0.0960 MDMin: 139 11:40:17 -1454.743940 0.1261 MDMin: 140 11:40:18 -1454.744080 0.0906 MDMin: 141 11:40:19 -1454.744232 0.1214 MDMin: 142 11:40:20 -1454.744400 0.0872 MDMin: 143 11:40:21 -1454.744583 0.1230 MDMin: 144 11:40:23 -1454.744783 0.0896 MDMin: 145 11:40:24 -1454.745000 0.1244 MDMin: 146 11:40:25 -1454.745237 0.0945 MDMin: 147 11:40:26 -1454.745497 0.1286 MDMin: 148 11:40:27 -1454.745784 0.1054 MDMin: 149 11:40:28 -1454.746095 0.1367 MDMin: 150 11:40:30 -1454.746432 0.1143 MDMin: 151 11:40:31 -1454.746803 0.1430 MDMin: 152 11:40:32 -1454.747211 0.1264 MDMin: 153 11:40:33 -1454.747658 0.1563 MDMin: 154 11:40:34 -1454.748144 0.1415 MDMin: 155 11:40:35 -1454.748673 0.1673 MDMin: 156 11:40:37 -1454.749253 0.1550 MDMin: 157 11:40:37 -1454.749892 0.1836 MDMin: 158 11:40:39 -1454.750592 0.1766 MDMin: 159 11:40:39 -1454.751352 0.2029 MDMin: 160 11:40:41 -1454.752181 0.1954 MDMin: 161 11:40:42 -1454.753090 0.2219 MDMin: 162 11:40:43 -1454.754091 0.2215 MDMin: 163 11:40:44 -1454.755184 0.2505 MDMin: 164 11:40:45 -1454.756373 0.2509 MDMin: 165 11:40:46 -1454.757669 0.2764 MDMin: 166 11:40:47 -1454.759090 0.2807 MDMin: 167 11:40:48 -1454.760649 0.3106 MDMin: 168 11:40:50 -1454.762348 0.3204 MDMin: 169 11:40:51 -1454.764194 0.3462 MDMin: 170 11:40:52 -1454.766201 0.3539 MDMin: 171 11:40:53 -1454.768392 0.3782 MDMin: 172 11:40:54 -1454.770783 0.3910 MDMin: 173 11:40:55 -1454.773380 0.4185 MDMin: 174 11:40:57 -1454.776191 0.4721 MDMin: 175 11:40:58 -1454.779233 0.5225 MDMin: 176 11:40:58 -1454.782536 0.5731 MDMin: 177 11:40:59 -1454.786127 0.6234 MDMin: 178 11:40:59 -1454.790026 0.6710 MDMin: 179 11:41:00 -1454.794217 0.7131 MDMin: 180 11:41:01 -1454.798708 0.7470 MDMin: 181 11:41:02 -1454.803563 0.7767 MDMin: 182 11:41:03 -1454.808918 0.8061 MDMin: 183 11:41:04 -1454.814683 0.8361 MDMin: 184 11:41:05 -1454.820927 0.8625 MDMin: 185 11:41:07 -1454.827785 0.8857 MDMin: 186 11:41:08 -1454.835158 0.9053 MDMin: 187 11:41:09 -1454.843160 0.9250 MDMin: 188 11:41:10 -1454.851930 0.9474 MDMin: 189 11:41:12 -1454.861407 0.9727 MDMin: 190 11:41:13 -1454.871702 0.9974 MDMin: 191 11:41:14 -1454.882878 1.0219 MDMin: 192 11:41:16 -1454.895013 1.0465 MDMin: 193 11:41:17 -1454.908205 1.0805 MDMin: 194 11:41:18 -1454.922553 1.1054 MDMin: 195 11:41:19 -1454.938154 1.2077 MDMin: 196 11:41:20 -1454.955108 1.2174 MDMin: 197 11:41:21 -1454.973527 1.3255 MDMin: 198 11:41:22 -1454.993545 1.3204 MDMin: 199 11:41:23 -1455.015309 1.4338 MDMin: 200 11:41:24 -1455.038979 1.4172 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1455.031287 Iterations: 16 Function evaluations: 32 Formation Energy: 3.942638520768014 Migration Energy: 1.2721562565823206 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 11:41:36 -2519.847498 5.7288 MDMin: 1 11:41:39 -2521.490326 1.3382 MDMin: 2 11:41:41 -2521.683697 2.4843 MDMin: 3 11:41:43 -2521.938357 1.6086 MDMin: 4 11:41:45 -2522.231832 0.6556 MDMin: 5 11:41:46 -2522.302611 0.5174 MDMin: 6 11:41:48 -2522.272639 1.1647 MDMin: 7 11:41:49 -2522.332765 0.8784 MDMin: 8 11:41:51 -2522.450563 0.3501 MDMin: 9 11:41:53 -2522.475041 0.2657 MDMin: 10 11:41:54 -2522.460460 0.5876 MDMin: 11 11:41:56 -2522.441989 0.6548 MDMin: 12 11:41:58 -2522.521571 0.3077 MDMin: 13 11:42:00 -2522.542409 0.1454 MDMin: 14 11:42:02 -2522.544253 0.2570 MDMin: 15 11:42:03 -2522.510911 0.6546 MDMin: 16 11:42:05 -2522.535453 0.5090 MDMin: 17 11:42:07 -2522.569291 0.2024 MDMin: 18 11:42:08 -2522.575824 0.1498 MDMin: 19 11:42:09 -2522.578926 0.2696 MDMin: 20 11:42:10 -2522.580509 0.5798 MDMin: 21 11:42:11 -2522.584007 0.5835 MDMin: 22 11:42:11 -2522.587278 0.2523 MDMin: 23 11:42:12 -2522.588974 0.1506 MDMin: 24 11:42:12 -2522.590693 0.2106 MDMin: 25 11:42:13 -2522.592340 0.3593 MDMin: 26 11:42:14 -2522.593571 0.4226 MDMin: 27 11:42:14 -2522.594523 0.2800 MDMin: 28 11:42:15 -2522.595294 0.2036 MDMin: 29 11:42:16 -2522.596116 0.2124 MDMin: 30 11:42:16 -2522.597001 0.2852 MDMin: 31 11:42:17 -2522.597729 0.3645 MDMin: 32 11:42:18 -2522.598299 0.3132 MDMin: 33 11:42:19 -2522.598775 0.2642 MDMin: 34 11:42:19 -2522.599240 0.2159 MDMin: 35 11:42:20 -2522.599731 0.3044 MDMin: 36 11:42:21 -2522.600174 0.3292 MDMin: 37 11:42:21 -2522.600540 0.3622 MDMin: 38 11:42:22 -2522.600851 0.2946 MDMin: 39 11:42:23 -2522.601142 0.2866 MDMin: 40 11:42:24 -2522.601435 0.3153 MDMin: 41 11:42:25 -2522.601710 0.3555 MDMin: 42 11:42:25 -2522.601949 0.3770 MDMin: 43 11:42:26 -2522.602158 0.3371 MDMin: 44 11:42:27 -2522.602350 0.3372 MDMin: 45 11:42:28 -2522.602536 0.3186 MDMin: 46 11:42:29 -2522.602713 0.3910 MDMin: 47 11:42:30 -2522.602875 0.4018 MDMin: 48 11:42:30 -2522.603019 0.4109 MDMin: 49 11:42:32 -2522.603152 0.4174 MDMin: 50 11:42:33 -2522.603278 0.4112 MDMin: 51 11:42:34 -2522.603397 0.4727 MDMin: 52 11:42:35 -2522.603507 0.4560 MDMin: 53 11:42:37 -2522.603609 0.5152 MDMin: 54 11:42:38 -2522.603702 0.4587 MDMin: 55 11:42:39 -2522.603789 0.5226 MDMin: 56 11:42:40 -2522.603870 0.4603 MDMin: 57 11:42:40 -2522.603946 0.5388 MDMin: 58 11:42:41 -2522.604016 0.4599 MDMin: 59 11:42:42 -2522.604080 0.5064 MDMin: 60 11:42:42 -2522.604140 0.4112 MDMin: 61 11:42:43 -2522.604195 0.4379 MDMin: 62 11:42:43 -2522.604248 0.3618 MDMin: 63 11:42:44 -2522.604297 0.3644 MDMin: 64 11:42:44 -2522.604342 0.3168 MDMin: 65 11:42:45 -2522.604385 0.2796 MDMin: 66 11:42:45 -2522.604426 0.2812 MDMin: 67 11:42:46 -2522.604465 0.2450 MDMin: 68 11:42:47 -2522.604503 0.2714 MDMin: 69 11:42:47 -2522.604539 0.2398 MDMin: 70 11:42:48 -2522.604573 0.2552 MDMin: 71 11:42:49 -2522.604606 0.2279 MDMin: 72 11:42:49 -2522.604637 0.2474 MDMin: 73 11:42:50 -2522.604668 0.2360 MDMin: 74 11:42:51 -2522.604697 0.2575 MDMin: 75 11:42:52 -2522.604725 0.2427 MDMin: 76 11:42:52 -2522.604752 0.2562 MDMin: 77 11:42:53 -2522.604778 0.2482 MDMin: 78 11:42:53 -2522.604803 0.2725 MDMin: 79 11:42:54 -2522.604827 0.2742 MDMin: 80 11:42:55 -2522.604851 0.2950 MDMin: 81 11:42:55 -2522.604873 0.2899 MDMin: 82 11:42:56 -2522.604894 0.3090 MDMin: 83 11:42:57 -2522.604916 0.3157 MDMin: 84 11:42:57 -2522.604936 0.3457 MDMin: 85 11:42:58 -2522.604956 0.3546 MDMin: 86 11:42:59 -2522.604975 0.3765 MDMin: 87 11:42:59 -2522.604994 0.3828 MDMin: 88 11:43:00 -2522.605012 0.4105 MDMin: 89 11:43:01 -2522.605030 0.4306 MDMin: 90 11:43:01 -2522.605048 0.4629 MDMin: 91 11:43:02 -2522.605065 0.4800 MDMin: 92 11:43:03 -2522.605082 0.5050 MDMin: 93 11:43:04 -2522.605099 0.5286 MDMin: 94 11:43:05 -2522.605115 0.5622 MDMin: 95 11:43:05 -2522.605132 0.5963 MDMin: 96 11:43:05 -2522.605148 0.6248 MDMin: 97 11:43:06 -2522.605164 0.6580 MDMin: 98 11:43:06 -2522.605181 0.6831 MDMin: 99 11:43:07 -2522.605197 0.7305 MDMin: 100 11:43:07 -2522.605214 0.7561 MDMin: 101 11:43:08 -2522.605230 0.8094 MDMin: 102 11:43:08 -2522.605247 0.8205 MDMin: 103 11:43:09 -2522.605264 0.8816 MDMin: 104 11:43:09 -2522.605282 0.8839 MDMin: 105 11:43:09 -2522.605300 0.9594 MDMin: 106 11:43:10 -2522.605318 0.9414 MDMin: 107 11:43:10 -2522.605337 1.0222 MDMin: 108 11:43:11 -2522.605357 0.9843 MDMin: 109 11:43:11 -2522.605377 1.0713 MDMin: 110 11:43:12 -2522.605399 1.0242 MDMin: 111 11:43:12 -2522.605422 1.1033 MDMin: 112 11:43:13 -2522.605445 1.0418 MDMin: 113 11:43:13 -2522.605470 1.1076 MDMin: 114 11:43:13 -2522.605497 1.0383 MDMin: 115 11:43:14 -2522.605526 1.0910 MDMin: 116 11:43:14 -2522.605556 1.0135 MDMin: 117 11:43:15 -2522.605588 1.0466 MDMin: 118 11:43:15 -2522.605623 0.9641 MDMin: 119 11:43:16 -2522.605661 0.9814 MDMin: 120 11:43:16 -2522.605702 0.8991 MDMin: 121 11:43:17 -2522.605746 0.9007 MDMin: 122 11:43:17 -2522.605794 0.8192 MDMin: 123 11:43:17 -2522.605847 0.8094 MDMin: 124 11:43:18 -2522.605904 0.7345 MDMin: 125 11:43:18 -2522.605966 0.7178 MDMin: 126 11:43:19 -2522.606035 0.6486 MDMin: 127 11:43:19 -2522.606110 0.6265 MDMin: 128 11:43:20 -2522.606193 0.5656 MDMin: 129 11:43:20 -2522.606284 0.5434 MDMin: 130 11:43:21 -2522.606385 0.4904 MDMin: 131 11:43:21 -2522.606496 0.4673 MDMin: 132 11:43:22 -2522.606620 0.4210 MDMin: 133 11:43:22 -2522.606756 0.4000 MDMin: 134 11:43:22 -2522.606907 0.3616 MDMin: 135 11:43:23 -2522.607075 0.3424 MDMin: 136 11:43:23 -2522.607261 0.3090 MDMin: 137 11:43:24 -2522.607469 0.2983 MDMin: 138 11:43:24 -2522.607699 0.2650 MDMin: 139 11:43:25 -2522.607956 0.2800 MDMin: 140 11:43:25 -2522.608242 0.2301 MDMin: 141 11:43:26 -2522.608562 0.2617 MDMin: 142 11:43:26 -2522.608918 0.2123 MDMin: 143 11:43:27 -2522.609318 0.2483 MDMin: 144 11:43:27 -2522.609765 0.2016 MDMin: 145 11:43:27 -2522.610264 0.2391 MDMin: 146 11:43:28 -2522.610824 0.1952 MDMin: 147 11:43:28 -2522.611454 0.2357 MDMin: 148 11:43:29 -2522.612163 0.1982 MDMin: 149 11:43:29 -2522.612961 0.2412 MDMin: 150 11:43:30 -2522.613855 0.2083 MDMin: 151 11:43:30 -2522.614862 0.2527 MDMin: 152 11:43:31 -2522.615997 0.2271 MDMin: 153 11:43:31 -2522.617275 0.2753 MDMin: 154 11:43:31 -2522.618710 0.2563 MDMin: 155 11:43:32 -2522.620318 0.3049 MDMin: 156 11:43:32 -2522.622118 0.2904 MDMin: 157 11:43:33 -2522.624067 0.3405 MDMin: 158 11:43:33 -2522.626314 0.3891 MDMin: 159 11:43:34 -2522.628765 0.4585 MDMin: 160 11:43:34 -2522.631482 0.5345 MDMin: 161 11:43:35 -2522.634594 0.6122 MDMin: 162 11:43:35 -2522.637986 0.6934 MDMin: 163 11:43:36 -2522.641751 0.7703 MDMin: 164 11:43:36 -2522.646036 0.8460 MDMin: 165 11:43:37 -2522.650720 0.9131 MDMin: 166 11:43:37 -2522.655924 0.9755 MDMin: 167 11:43:37 -2522.661835 1.0318 MDMin: 168 11:43:38 -2522.668335 1.0872 MDMin: 169 11:43:38 -2522.675592 1.1365 MDMin: 170 11:43:39 -2522.683688 1.1853 MDMin: 171 11:43:39 -2522.692863 1.2298 MDMin: 172 11:43:40 -2522.702995 1.2750 MDMin: 173 11:43:40 -2522.714317 1.3161 MDMin: 174 11:43:40 -2522.726974 1.3589 MDMin: 175 11:43:41 -2522.741128 1.3992 MDMin: 176 11:43:41 -2522.756956 1.4416 MDMin: 177 11:43:42 -2522.774654 1.4812 MDMin: 178 11:43:42 -2522.794441 1.5221 MDMin: 179 11:43:42 -2522.816565 1.5689 MDMin: 180 11:43:43 -2522.841307 1.6190 MDMin: 181 11:43:43 -2522.868980 1.6725 MDMin: 182 11:43:44 -2522.899937 1.7228 MDMin: 183 11:43:44 -2522.934575 1.7777 MDMin: 184 11:43:44 -2522.973341 1.9667 MDMin: 185 11:43:45 -2523.016752 2.0473 MDMin: 186 11:43:45 -2523.065400 2.2681 MDMin: 187 11:43:46 -2523.119956 2.3138 MDMin: 188 11:43:46 -2523.181179 2.5592 MDMin: 189 11:43:46 -2523.249912 2.5589 MDMin: 190 11:43:47 -2523.327121 2.8269 MDMin: 191 11:43:47 -2523.413878 2.7705 MDMin: 192 11:43:48 -2523.511408 3.0576 MDMin: 193 11:43:48 -2523.621070 3.0314 MDMin: 194 11:43:49 -2523.744381 3.3567 MDMin: 195 11:43:49 -2523.882953 3.7334 MDMin: 196 11:43:49 -2524.038597 4.0818 MDMin: 197 11:43:50 -2524.213109 4.4517 MDMin: 198 11:43:50 -2524.408464 4.7373 MDMin: 199 11:43:51 -2524.626533 4.9639 MDMin: 200 11:43:51 -2524.856773 5.0438 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2524.858245 Iterations: 16 Function evaluations: 32 Formation Energy: 3.3857533077116386 Migration Energy: -0.6694563792038934 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 11:43:56 -4010.157609 5.9901 MDMin: 1 11:43:57 -4011.905266 1.6997 MDMin: 2 11:43:58 -4012.116782 2.6730 MDMin: 3 11:43:58 -4012.413310 1.6544 MDMin: 4 11:43:59 -4012.725775 0.8432 MDMin: 5 11:43:59 -4012.802198 0.6337 MDMin: 6 11:44:00 -4012.779546 1.1222 MDMin: 7 11:44:00 -4012.827211 1.0324 MDMin: 8 11:44:01 -4012.958882 0.4082 MDMin: 9 11:44:01 -4012.994840 0.3256 MDMin: 10 11:44:02 -4012.999339 0.5465 MDMin: 11 11:44:02 -4012.951939 0.9754 MDMin: 12 11:44:03 -4013.023509 0.6392 MDMin: 13 11:44:03 -4013.076993 0.2993 MDMin: 14 11:44:04 -4013.087255 0.3242 MDMin: 15 11:44:04 -4013.068093 0.6317 MDMin: 16 11:44:05 -4013.061934 0.7220 MDMin: 17 11:44:05 -4013.113637 0.4039 MDMin: 18 11:44:06 -4013.133916 0.2011 MDMin: 19 11:44:07 -4013.133378 0.3616 MDMin: 20 11:44:07 -4013.111359 0.6165 MDMin: 21 11:44:08 -4013.125984 0.5515 MDMin: 22 11:44:08 -4013.158566 0.3124 MDMin: 23 11:44:09 -4013.167381 0.2255 MDMin: 24 11:44:09 -4013.170633 0.3840 MDMin: 25 11:44:10 -4013.170353 0.6999 MDMin: 26 11:44:11 -4013.175923 0.6460 MDMin: 27 11:44:11 -4013.183757 0.4368 MDMin: 28 11:44:12 -4013.187548 0.2379 MDMin: 29 11:44:13 -4013.190761 0.3661 MDMin: 30 11:44:13 -4013.193534 0.5605 MDMin: 31 11:44:14 -4013.196153 0.6583 MDMin: 32 11:44:14 -4013.198627 0.4537 MDMin: 33 11:44:15 -4013.200594 0.2913 MDMin: 34 11:44:15 -4013.202731 0.3139 MDMin: 35 11:44:16 -4013.205042 0.5097 MDMin: 36 11:44:16 -4013.206893 0.5784 MDMin: 37 11:44:17 -4013.208444 0.4981 MDMin: 38 11:44:17 -4013.209780 0.3368 MDMin: 39 11:44:18 -4013.211235 0.3310 MDMin: 40 11:44:18 -4013.212869 0.4853 MDMin: 41 11:44:19 -4013.214268 0.5513 MDMin: 42 11:44:19 -4013.215441 0.5354 MDMin: 43 11:44:20 -4013.216461 0.3779 MDMin: 44 11:44:20 -4013.217514 0.3892 MDMin: 45 11:44:21 -4013.218675 0.4492 MDMin: 46 11:44:21 -4013.219734 0.5883 MDMin: 47 11:44:22 -4013.220650 0.5215 MDMin: 48 11:44:22 -4013.221455 0.4751 MDMin: 49 11:44:23 -4013.222251 0.4041 MDMin: 50 11:44:24 -4013.223091 0.4994 MDMin: 51 11:44:24 -4013.223899 0.5595 MDMin: 52 11:44:25 -4013.224618 0.5842 MDMin: 53 11:44:25 -4013.225259 0.5162 MDMin: 54 11:44:26 -4013.225871 0.4760 MDMin: 55 11:44:26 -4013.226504 0.5326 MDMin: 56 11:44:27 -4013.227118 0.5636 MDMin: 57 11:44:27 -4013.227682 0.6285 MDMin: 58 11:44:28 -4013.228196 0.5432 MDMin: 59 11:44:28 -4013.228676 0.5684 MDMin: 60 11:44:29 -4013.229163 0.5696 MDMin: 61 11:44:30 -4013.229631 0.6380 MDMin: 62 11:44:30 -4013.230079 0.6801 MDMin: 63 11:44:31 -4013.230487 0.6558 MDMin: 64 11:44:32 -4013.230871 0.6714 MDMin: 65 11:44:32 -4013.231246 0.6212 MDMin: 66 11:44:33 -4013.231609 0.7250 MDMin: 67 11:44:33 -4013.231955 0.6577 MDMin: 68 11:44:34 -4013.232280 0.7660 MDMin: 69 11:44:34 -4013.232583 0.6543 MDMin: 70 11:44:35 -4013.232873 0.7366 MDMin: 71 11:44:35 -4013.233153 0.6596 MDMin: 72 11:44:36 -4013.233424 0.7668 MDMin: 73 11:44:36 -4013.233681 0.7395 MDMin: 74 11:44:37 -4013.233923 0.7662 MDMin: 75 11:44:37 -4013.234155 0.8075 MDMin: 76 11:44:38 -4013.234378 0.7500 MDMin: 77 11:44:38 -4013.234594 0.9009 MDMin: 78 11:44:39 -4013.234802 0.8358 MDMin: 79 11:44:39 -4013.235001 1.0036 MDMin: 80 11:44:40 -4013.235190 0.9127 MDMin: 81 11:44:40 -4013.235372 1.0706 MDMin: 82 11:44:41 -4013.235548 0.9879 MDMin: 83 11:44:41 -4013.235718 1.1709 MDMin: 84 11:44:42 -4013.235882 1.0882 MDMin: 85 11:44:42 -4013.236039 1.2711 MDMin: 86 11:44:43 -4013.236189 1.1672 MDMin: 87 11:44:43 -4013.236334 1.3523 MDMin: 88 11:44:44 -4013.236474 1.2511 MDMin: 89 11:44:44 -4013.236610 1.4535 MDMin: 90 11:44:45 -4013.236740 1.3401 MDMin: 91 11:44:45 -4013.236865 1.5366 MDMin: 92 11:44:46 -4013.236986 1.4034 MDMin: 93 11:44:46 -4013.237101 1.5954 MDMin: 94 11:44:47 -4013.237213 1.4555 MDMin: 95 11:44:47 -4013.237319 1.6384 MDMin: 96 11:44:48 -4013.237422 1.4793 MDMin: 97 11:44:48 -4013.237521 1.6308 MDMin: 98 11:44:49 -4013.237615 1.4567 MDMin: 99 11:44:49 -4013.237707 1.5750 MDMin: 100 11:44:50 -4013.237794 1.3948 MDMin: 101 11:44:50 -4013.237878 1.4682 MDMin: 102 11:44:51 -4013.237958 1.2800 MDMin: 103 11:44:51 -4013.238035 1.3050 MDMin: 104 11:44:52 -4013.238108 1.1245 MDMin: 105 11:44:52 -4013.238179 1.1168 MDMin: 106 11:44:53 -4013.238247 0.9518 MDMin: 107 11:44:53 -4013.238312 0.9197 MDMin: 108 11:44:54 -4013.238375 0.7742 MDMin: 109 11:44:54 -4013.238436 0.7365 MDMin: 110 11:44:55 -4013.238495 0.6193 MDMin: 111 11:44:55 -4013.238552 0.5859 MDMin: 112 11:44:56 -4013.238608 0.4897 MDMin: 113 11:44:56 -4013.238662 0.4619 MDMin: 114 11:44:57 -4013.238715 0.3916 MDMin: 115 11:44:57 -4013.238767 0.3733 MDMin: 116 11:44:58 -4013.238817 0.3419 MDMin: 117 11:44:58 -4013.238867 0.3089 MDMin: 118 11:44:59 -4013.238915 0.3016 MDMin: 119 11:44:59 -4013.238963 0.2814 MDMin: 120 11:45:00 -4013.239010 0.2829 MDMin: 121 11:45:00 -4013.239057 0.2729 MDMin: 122 11:45:01 -4013.239102 0.2724 MDMin: 123 11:45:01 -4013.239147 0.2703 MDMin: 124 11:45:02 -4013.239192 0.2664 MDMin: 125 11:45:02 -4013.239236 0.2762 MDMin: 126 11:45:03 -4013.239280 0.2713 MDMin: 127 11:45:03 -4013.239324 0.2834 MDMin: 128 11:45:04 -4013.239367 0.2722 MDMin: 129 11:45:04 -4013.239410 0.2884 MDMin: 130 11:45:05 -4013.239454 0.2803 MDMin: 131 11:45:05 -4013.239497 0.3014 MDMin: 132 11:45:06 -4013.239541 0.2896 MDMin: 133 11:45:06 -4013.239584 0.3077 MDMin: 134 11:45:07 -4013.239629 0.2952 MDMin: 135 11:45:07 -4013.239674 0.3196 MDMin: 136 11:45:08 -4013.239719 0.3108 MDMin: 137 11:45:08 -4013.239766 0.3336 MDMin: 138 11:45:09 -4013.239812 0.3198 MDMin: 139 11:45:09 -4013.239860 0.3423 MDMin: 140 11:45:10 -4013.239905 0.3342 MDMin: 141 11:45:10 -4013.239950 0.3621 MDMin: 142 11:45:11 -4013.239994 0.3533 MDMin: 143 11:45:12 -4013.240039 0.3756 MDMin: 144 11:45:12 -4013.240085 0.3659 MDMin: 145 11:45:13 -4013.240132 0.3939 MDMin: 146 11:45:13 -4013.240180 0.3918 MDMin: 147 11:45:14 -4013.240229 0.4191 MDMin: 148 11:45:14 -4013.240280 0.4127 MDMin: 149 11:45:15 -4013.240351 0.4373 MDMin: 150 11:45:15 -4013.240423 0.4379 MDMin: 151 11:45:16 -4013.240497 0.4695 MDMin: 152 11:45:16 -4013.240563 0.4730 MDMin: 153 11:45:17 -4013.240646 0.4980 MDMin: 154 11:45:18 -4013.240720 0.5002 MDMin: 155 11:45:18 -4013.240813 0.5296 MDMin: 156 11:45:19 -4013.240898 0.5432 MDMin: 157 11:45:19 -4013.240985 0.5732 MDMin: 158 11:45:20 -4013.241076 0.5847 MDMin: 159 11:45:21 -4013.241198 0.6091 MDMin: 160 11:45:21 -4013.241306 0.6283 MDMin: 161 11:45:22 -4013.241444 0.6597 MDMin: 162 11:45:22 -4013.241571 0.6875 MDMin: 163 11:45:23 -4013.241704 0.7117 MDMin: 164 11:45:23 -4013.241848 0.7388 MDMin: 165 11:45:24 -4013.242003 0.7633 MDMin: 166 11:45:24 -4013.242171 0.8050 MDMin: 167 11:45:25 -4013.242353 0.8311 MDMin: 168 11:45:25 -4013.242549 0.8762 MDMin: 169 11:45:26 -4013.242762 0.8923 MDMin: 170 11:45:26 -4013.242993 0.9444 MDMin: 171 11:45:27 -4013.243246 0.9644 MDMin: 172 11:45:27 -4013.243521 1.0308 MDMin: 173 11:45:28 -4013.243820 1.0425 MDMin: 174 11:45:28 -4013.244145 1.1093 MDMin: 175 11:45:29 -4013.244500 1.1142 MDMin: 176 11:45:29 -4013.244889 1.1949 MDMin: 177 11:45:30 -4013.245314 1.1995 MDMin: 178 11:45:30 -4013.245777 1.2853 MDMin: 179 11:45:31 -4013.246283 1.2743 MDMin: 180 11:45:31 -4013.246835 1.3601 MDMin: 181 11:45:32 -4013.247440 1.3447 MDMin: 182 11:45:32 -4013.248102 1.4372 MDMin: 183 11:45:33 -4013.248824 1.4095 MDMin: 184 11:45:33 -4013.249612 1.4906 MDMin: 185 11:45:34 -4013.250472 1.4454 MDMin: 186 11:45:34 -4013.251413 1.5168 MDMin: 187 11:45:35 -4013.252439 1.4926 MDMin: 188 11:45:35 -4013.253559 1.5491 MDMin: 189 11:45:36 -4013.254779 1.5923 MDMin: 190 11:45:36 -4013.256108 1.6208 MDMin: 191 11:45:37 -4013.257557 1.7378 MDMin: 192 11:45:37 -4013.259138 1.8507 MDMin: 193 11:45:38 -4013.260861 1.9408 MDMin: 194 11:45:38 -4013.262739 2.0176 MDMin: 195 11:45:39 -4013.264784 2.0687 MDMin: 196 11:45:39 -4013.267014 2.1050 MDMin: 197 11:45:40 -4013.269445 2.1237 MDMin: 198 11:45:40 -4013.272095 2.1301 MDMin: 199 11:45:41 -4013.274984 2.1226 MDMin: 200 11:45:41 -4013.278132 2.1004 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4013.264114 Iterations: 16 Function evaluations: 32 Formation Energy: 2.187069991995486 Migration Energy: 1.6916504915543555 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.2721562565823206, 3.942638520768014] [6, -0.6694563792038934, 3.3857533077116386] [7, 1.6916504915543555, 2.187069991995486] [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: [1.2721562565823206, -0.6694563792038934] Fitting Results: (array([ -3.3365067 , 576.08286996]), 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: [-0.6694563792038934, 1.6916504915543555] Fitting Results: (array([ 5.70739131, -1377.39910111]), 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: [1.2721562565823206, -0.6694563792038934, 1.6916504915543555] Fitting Results: (array([0.71785082, 9.05739349]), array([3.17245563]), 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: [3.942638520768014, 3.3857533077116386] Fitting Results: (array([ 2.62080109, 165.2296786 ]), 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: [3.3857533077116386, 2.187069991995486] Fitting Results: (array([1.4836451e-01, 6.9927598e+02]), 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: [3.942638520768014, 3.3857533077116386, 2.187069991995486] Fitting Results: (array([ 1.51241378, 320.24409038]), array([0.23710164]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [5.707391311111693, 4.9895404948922675] Vacancy Formation Energy: [0.14836451014754243, 1.3640492657827405] 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" 5.707391311111693 "source-unit" "eV" "source-std-uncert-value" 4.9895404948922675 } "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" [ "bcc" ] } "host-a" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "host-b" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "host-c" { "source-value" 3.654274336993694 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } } { "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" 0.14836451014754243 "source-unit" "eV" "source-std-uncert-value" 1.3640492657827405 } "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" [ "bcc" ] } "host-a" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "host-b" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "host-c" { "source-value" 3.654274336993694 "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" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Na" ] } "reservoir-cohesive-potential-energy" { "source-value" -11.728884187244866 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.654274336993694 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.654274336993694 "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" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Na" ] } } ]