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: Mo EAM_Dynamo_Zhou_Johnson_Mo__MO_271256517527_004 bcc [3.15015333891] 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 14:21:01 -1690.539029 1.3126 MDMin: 1 14:21:01 -1690.787420 0.9756 MDMin: 2 14:21:01 -1691.116902 0.4550 MDMin: 3 14:21:01 -1691.166590 0.2265 MDMin: 4 14:21:01 -1691.177643 0.1285 MDMin: 5 14:21:02 -1691.183529 0.0976 MDMin: 6 14:21:02 -1691.185381 0.0649 MDMin: 7 14:21:02 -1691.187104 0.0658 MDMin: 8 14:21:02 -1691.188094 0.0425 MDMin: 9 14:21:02 -1691.188844 0.0502 MDMin: 10 14:21:02 -1691.189363 0.0517 MDMin: 11 14:21:02 -1691.189635 0.0332 MDMin: 12 14:21:02 -1691.189871 0.0349 MDMin: 13 14:21:02 -1691.190087 0.0324 MDMin: 14 14:21:03 -1691.190242 0.0264 MDMin: 15 14:21:03 -1691.190351 0.0273 MDMin: 16 14:21:03 -1691.190454 0.0207 MDMin: 17 14:21:03 -1691.190547 0.0205 MDMin: 18 14:21:03 -1691.190617 0.0172 MDMin: 19 14:21:03 -1691.190671 0.0165 MDMin: 20 14:21:03 -1691.190724 0.0161 MDMin: 21 14:21:03 -1691.190773 0.0172 MDMin: 22 14:21:03 -1691.190810 0.0158 MDMin: 23 14:21:04 -1691.190839 0.0170 MDMin: 24 14:21:04 -1691.190870 0.0185 MDMin: 25 14:21:04 -1691.190897 0.0203 MDMin: 26 14:21:04 -1691.190917 0.0222 MDMin: 27 14:21:04 -1691.190934 0.0241 MDMin: 28 14:21:04 -1691.190951 0.0268 MDMin: 29 14:21:04 -1691.190967 0.0300 MDMin: 30 14:21:04 -1691.190978 0.0332 MDMin: 31 14:21:04 -1691.190987 0.0367 MDMin: 32 14:21:05 -1691.190997 0.0414 MDMin: 33 14:21:05 -1691.191005 0.0471 MDMin: 34 14:21:05 -1691.191011 0.0530 MDMin: 35 14:21:05 -1691.191016 0.0592 MDMin: 36 14:21:05 -1691.191020 0.0673 MDMin: 37 14:21:05 -1691.191024 0.0772 MDMin: 38 14:21:05 -1691.191027 0.0870 MDMin: 39 14:21:05 -1691.191029 0.0975 MDMin: 40 14:21:05 -1691.191031 0.1097 MDMin: 41 14:21:06 -1691.191032 0.1237 MDMin: 42 14:21:06 -1691.191033 0.1380 MDMin: 43 14:21:06 -1691.191034 0.1506 MDMin: 44 14:21:06 -1691.191034 0.1635 MDMin: 45 14:21:06 -1691.191034 0.1762 MDMin: 46 14:21:06 -1691.191021 0.1229 MDMin: 47 14:21:06 -1691.190996 0.1219 MDMin: 48 14:21:06 -1691.190943 0.1176 MDMin: 49 14:21:06 -1691.190874 0.1091 MDMin: 50 14:21:07 -1691.190850 0.1052 MDMin: 51 14:21:07 -1691.190839 0.1031 MDMin: 52 14:21:07 -1691.190804 0.0943 MDMin: 53 14:21:07 -1691.190761 0.0807 MDMin: 54 14:21:07 -1691.190738 0.0762 MDMin: 55 14:21:07 -1691.190730 0.0833 MDMin: 56 14:21:07 -1691.190709 0.1035 MDMin: 57 14:21:07 -1691.190681 0.1396 MDMin: 58 14:21:07 -1691.190653 0.1909 MDMin: 59 14:21:08 -1691.190636 0.2310 MDMin: 60 14:21:08 -1691.190632 0.2420 MDMin: 61 14:21:08 -1691.190628 0.2513 MDMin: 62 14:21:08 -1691.190621 0.2635 MDMin: 63 14:21:08 -1691.190614 0.2596 MDMin: 64 14:21:08 -1691.190611 0.2439 MDMin: 65 14:21:08 -1691.190611 0.2368 MDMin: 66 14:21:08 -1691.190610 0.2083 MDMin: 67 14:21:08 -1691.190613 0.1556 MDMin: 68 14:21:08 -1691.190618 0.1213 MDMin: 69 14:21:09 -1691.190620 0.1145 MDMin: 70 14:21:09 -1691.190628 0.0877 MDMin: 71 14:21:09 -1691.190635 0.0730 MDMin: 72 14:21:09 -1691.190637 0.0682 MDMin: 73 14:21:09 -1691.190647 0.0553 MDMin: 74 14:21:09 -1691.190665 0.0371 MDMin: 75 14:21:09 -1691.190691 0.0283 MDMin: 76 14:21:09 -1691.190700 0.0196 MDMin: 77 14:21:09 -1691.190705 0.0195 MDMin: 78 14:21:09 -1691.190671 0.0716 MDMin: 79 14:21:09 -1691.190644 0.0613 MDMin: 80 14:21:10 -1691.190616 0.0476 MDMin: 81 14:21:10 -1691.190608 0.0416 MDMin: 82 14:21:10 -1691.190608 0.0460 MDMin: 83 14:21:10 -1691.190615 0.0544 MDMin: 84 14:21:10 -1691.190641 0.0673 MDMin: 85 14:21:10 -1691.190678 0.0797 MDMin: 86 14:21:10 -1691.190701 0.0860 MDMin: 87 14:21:10 -1691.190732 0.0934 MDMin: 88 14:21:10 -1691.190789 0.1047 MDMin: 89 14:21:10 -1691.190861 0.1149 MDMin: 90 14:21:11 -1691.190911 0.1209 MDMin: 91 14:21:11 -1691.190956 0.1245 MDMin: 92 14:21:11 -1691.191032 0.1287 MDMin: 93 14:21:11 -1691.191135 0.1306 MDMin: 94 14:21:11 -1691.191209 0.1294 MDMin: 95 14:21:11 -1691.191262 0.1278 MDMin: 96 14:21:11 -1691.191356 0.1235 MDMin: 97 14:21:11 -1691.191490 0.1144 MDMin: 98 14:21:11 -1691.191585 0.1074 MDMin: 99 14:21:11 -1691.191641 0.1032 MDMin: 100 14:21:11 -1691.191757 0.0938 MDMin: 101 14:21:12 -1691.191932 0.0798 MDMin: 102 14:21:12 -1691.192061 0.0702 MDMin: 103 14:21:12 -1691.192121 0.0663 MDMin: 104 14:21:12 -1691.192248 0.0585 MDMin: 105 14:21:12 -1691.192449 0.0543 MDMin: 106 14:21:12 -1691.192625 0.0611 MDMin: 107 14:21:12 -1691.192706 0.0649 MDMin: 108 14:21:12 -1691.192800 0.0695 MDMin: 109 14:21:12 -1691.192960 0.0784 MDMin: 110 14:21:12 -1691.193141 0.0906 MDMin: 111 14:21:13 -1691.193260 0.1003 MDMin: 112 14:21:13 -1691.193348 0.1085 MDMin: 113 14:21:13 -1691.193482 0.1224 MDMin: 114 14:21:13 -1691.193655 0.1434 MDMin: 115 14:21:13 -1691.193797 0.1637 MDMin: 116 14:21:13 -1691.193894 0.1796 MDMin: 117 14:21:13 -1691.194010 0.2002 MDMin: 118 14:21:13 -1691.194161 0.2284 MDMin: 119 14:21:13 -1691.194306 0.2559 MDMin: 120 14:21:14 -1691.194414 0.2753 MDMin: 121 14:21:14 -1691.194520 0.2922 MDMin: 122 14:21:14 -1691.194655 0.3068 MDMin: 123 14:21:14 -1691.194794 0.3120 MDMin: 124 14:21:14 -1691.194902 0.3082 MDMin: 125 14:21:14 -1691.195002 0.2988 MDMin: 126 14:21:14 -1691.195127 0.2788 MDMin: 127 14:21:14 -1691.195260 0.2519 MDMin: 128 14:21:14 -1691.195361 0.2295 MDMin: 129 14:21:14 -1691.195453 0.2087 MDMin: 130 14:21:15 -1691.195576 0.1811 MDMin: 131 14:21:15 -1691.195705 0.1540 MDMin: 132 14:21:15 -1691.195798 0.1363 MDMin: 133 14:21:15 -1691.195883 0.1222 MDMin: 134 14:21:15 -1691.196005 0.1030 MDMin: 135 14:21:15 -1691.196134 0.0858 MDMin: 136 14:21:15 -1691.196216 0.0762 MDMin: 137 14:21:15 -1691.196294 0.0682 MDMin: 138 14:21:15 -1691.196416 0.0573 MDMin: 139 14:21:15 -1691.196544 0.0473 MDMin: 140 14:21:16 -1691.196616 0.0425 MDMin: 141 14:21:16 -1691.196688 0.0383 MDMin: 142 14:21:16 -1691.196808 0.0320 MDMin: 143 14:21:16 -1691.196938 0.0297 MDMin: 144 14:21:16 -1691.197003 0.0297 MDMin: 145 14:21:16 -1691.197064 0.0296 MDMin: 146 14:21:16 -1691.197179 0.0295 MDMin: 147 14:21:16 -1691.197319 0.0293 MDMin: 148 14:21:16 -1691.197387 0.0291 MDMin: 149 14:21:16 -1691.197428 0.0291 MDMin: 150 14:21:17 -1691.197537 0.0288 MDMin: 151 14:21:17 -1691.197716 0.0283 MDMin: 152 14:21:17 -1691.197932 0.0276 MDMin: 153 14:21:17 -1691.197995 0.0274 MDMin: 154 14:21:17 -1691.198024 0.0273 MDMin: 155 14:21:17 -1691.198123 0.0270 MDMin: 156 14:21:17 -1691.198252 0.0266 MDMin: 157 14:21:17 -1691.198320 0.0264 MDMin: 158 14:21:17 -1691.198348 0.0263 MDMin: 159 14:21:17 -1691.198434 0.0260 MDMin: 160 14:21:18 -1691.198564 0.0255 MDMin: 161 14:21:18 -1691.198686 0.0250 MDMin: 162 14:21:18 -1691.198721 0.0249 MDMin: 163 14:21:18 -1691.198748 0.0248 MDMin: 164 14:21:18 -1691.198818 0.0245 MDMin: 165 14:21:18 -1691.198930 0.0241 MDMin: 166 14:21:18 -1691.199077 0.0234 MDMin: 167 14:21:18 -1691.199214 0.0229 MDMin: 168 14:21:18 -1691.199239 0.0227 MDMin: 169 14:21:19 -1691.199257 0.0227 MDMin: 170 14:21:19 -1691.199309 0.0224 MDMin: 171 14:21:19 -1691.199391 0.0220 MDMin: 172 14:21:19 -1691.199470 0.0216 MDMin: 173 14:21:19 -1691.199493 0.0215 MDMin: 174 14:21:19 -1691.199508 0.0214 MDMin: 175 14:21:19 -1691.199553 0.0212 MDMin: 176 14:21:19 -1691.199622 0.0209 MDMin: 177 14:21:19 -1691.199702 0.0204 MDMin: 178 14:21:19 -1691.199728 0.0203 MDMin: 179 14:21:20 -1691.199740 0.0202 MDMin: 180 14:21:20 -1691.199778 0.0200 MDMin: 181 14:21:20 -1691.199827 0.0197 MDMin: 182 14:21:20 -1691.199855 0.0195 MDMin: 183 14:21:20 -1691.199866 0.0194 MDMin: 184 14:21:20 -1691.199898 0.0192 MDMin: 185 14:21:20 -1691.199947 0.0189 MDMin: 186 14:21:20 -1691.199106 0.0488 MDMin: 187 14:21:20 -1691.198824 0.0380 MDMin: 188 14:21:20 -1691.198449 0.0374 MDMin: 189 14:21:21 -1691.198159 0.0371 MDMin: 190 14:21:21 -1691.197965 0.0369 MDMin: 191 14:21:21 -1691.197697 0.0366 MDMin: 192 14:21:21 -1691.197359 0.0408 MDMin: 193 14:21:21 -1691.197092 0.0455 MDMin: 194 14:21:21 -1691.196915 0.0490 MDMin: 195 14:21:21 -1691.196695 0.0536 MDMin: 196 14:21:21 -1691.196417 0.0596 MDMin: 197 14:21:21 -1691.196176 0.0651 MDMin: 198 14:21:22 -1691.196007 0.0690 MDMin: 199 14:21:22 -1691.195829 0.0725 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1691.301121 Iterations: 17 Function evaluations: 34 Formation Energy: 2.95353097043 Migration Energy: 1.43630064931 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 14:21:24 -2929.963357 1.3123 MDMin: 1 14:21:24 -2930.211716 0.9756 MDMin: 2 14:21:24 -2930.540618 0.4548 MDMin: 3 14:21:24 -2930.592028 0.2261 MDMin: 4 14:21:25 -2930.602532 0.1281 MDMin: 5 14:21:25 -2930.608433 0.0960 MDMin: 6 14:21:25 -2930.610124 0.0641 MDMin: 7 14:21:25 -2930.611772 0.0647 MDMin: 8 14:21:25 -2930.612710 0.0427 MDMin: 9 14:21:25 -2930.613424 0.0487 MDMin: 10 14:21:26 -2930.613935 0.0483 MDMin: 11 14:21:26 -2930.614224 0.0336 MDMin: 12 14:21:26 -2930.614469 0.0320 MDMin: 13 14:21:26 -2930.614698 0.0265 MDMin: 14 14:21:26 -2930.614876 0.0216 MDMin: 15 14:21:27 -2930.615008 0.0241 MDMin: 16 14:21:27 -2930.615131 0.0170 MDMin: 17 14:21:27 -2930.615246 0.0177 MDMin: 18 14:21:27 -2930.615338 0.0159 MDMin: 19 14:21:27 -2930.615412 0.0153 MDMin: 20 14:21:28 -2930.615481 0.0149 MDMin: 21 14:21:28 -2930.615544 0.0156 MDMin: 22 14:21:28 -2930.615596 0.0141 MDMin: 23 14:21:28 -2930.615640 0.0150 MDMin: 24 14:21:28 -2930.615683 0.0162 MDMin: 25 14:21:28 -2930.615723 0.0178 MDMin: 26 14:21:29 -2930.615757 0.0196 MDMin: 27 14:21:29 -2930.615786 0.0215 MDMin: 28 14:21:29 -2930.615814 0.0240 MDMin: 29 14:21:29 -2930.615841 0.0270 MDMin: 30 14:21:29 -2930.615863 0.0303 MDMin: 31 14:21:30 -2930.615882 0.0340 MDMin: 32 14:21:30 -2930.615901 0.0387 MDMin: 33 14:21:30 -2930.615918 0.0444 MDMin: 34 14:21:30 -2930.615933 0.0507 MDMin: 35 14:21:30 -2930.615945 0.0577 MDMin: 36 14:21:31 -2930.615957 0.0662 MDMin: 37 14:21:31 -2930.615968 0.0765 MDMin: 38 14:21:31 -2930.615977 0.0876 MDMin: 39 14:21:31 -2930.615985 0.0991 MDMin: 40 14:21:31 -2930.615993 0.1128 MDMin: 41 14:21:32 -2930.615999 0.1280 MDMin: 42 14:21:32 -2930.616005 0.1429 MDMin: 43 14:21:32 -2930.616010 0.1578 MDMin: 44 14:21:32 -2930.616014 0.1720 MDMin: 45 14:21:32 -2930.616018 0.1856 MDMin: 46 14:21:32 -2930.616021 0.1961 MDMin: 47 14:21:33 -2930.616024 0.2036 MDMin: 48 14:21:33 -2930.616026 0.2075 MDMin: 49 14:21:33 -2930.616028 0.2082 MDMin: 50 14:21:33 -2930.616030 0.2040 MDMin: 51 14:21:33 -2930.616031 0.1976 MDMin: 52 14:21:34 -2930.616033 0.1882 MDMin: 53 14:21:34 -2930.616026 0.1258 MDMin: 54 14:21:34 -2930.615989 0.1253 MDMin: 55 14:21:34 -2930.615923 0.1222 MDMin: 56 14:21:34 -2930.615855 0.1171 MDMin: 57 14:21:35 -2930.615828 0.1143 MDMin: 58 14:21:35 -2930.615806 0.1114 MDMin: 59 14:21:35 -2930.615762 0.1033 MDMin: 60 14:21:35 -2930.615711 0.0896 MDMin: 61 14:21:35 -2930.615687 0.0813 MDMin: 62 14:21:35 -2930.615679 0.0781 MDMin: 63 14:21:36 -2930.615660 0.0808 MDMin: 64 14:21:36 -2930.615640 0.1115 MDMin: 65 14:21:36 -2930.615635 0.1590 MDMin: 66 14:21:36 -2930.615646 0.2065 MDMin: 67 14:21:36 -2930.615652 0.2210 MDMin: 68 14:21:37 -2930.615656 0.2291 MDMin: 69 14:21:37 -2930.615671 0.2492 MDMin: 70 14:21:37 -2930.615701 0.2624 MDMin: 71 14:21:37 -2930.615741 0.2461 MDMin: 72 14:21:37 -2930.615754 0.2364 MDMin: 73 14:21:38 -2930.615763 0.2291 MDMin: 74 14:21:38 -2930.615794 0.2022 MDMin: 75 14:21:38 -2930.615850 0.1510 MDMin: 76 14:21:38 -2930.615909 0.1101 MDMin: 77 14:21:38 -2930.615922 0.1033 MDMin: 78 14:21:39 -2930.615965 0.0834 MDMin: 79 14:21:39 -2930.615998 0.0665 MDMin: 80 14:21:39 -2930.615929 0.0772 MDMin: 81 14:21:39 -2930.615852 0.0920 MDMin: 82 14:21:39 -2930.615812 0.1001 MDMin: 83 14:21:39 -2930.615792 0.1039 MDMin: 84 14:21:40 -2930.615750 0.1104 MDMin: 85 14:21:40 -2930.615701 0.1127 MDMin: 86 14:21:40 -2930.615675 0.1078 MDMin: 87 14:21:40 -2930.615670 0.1053 MDMin: 88 14:21:40 -2930.615664 0.0986 MDMin: 89 14:21:41 -2930.615668 0.0835 MDMin: 90 14:21:41 -2930.615687 0.0703 MDMin: 91 14:21:41 -2930.615696 0.0666 MDMin: 92 14:21:41 -2930.615722 0.0580 MDMin: 93 14:21:41 -2930.615781 0.0443 MDMin: 94 14:21:42 -2930.615859 0.0330 MDMin: 95 14:21:42 -2930.615889 0.0303 MDMin: 96 14:21:42 -2930.615913 0.0286 MDMin: 97 14:21:42 -2930.615981 0.0302 MDMin: 98 14:21:42 -2930.616102 0.0333 MDMin: 99 14:21:43 -2930.616258 0.0374 MDMin: 100 14:21:43 -2930.616333 0.0397 MDMin: 101 14:21:43 -2930.616364 0.0407 MDMin: 102 14:21:43 -2930.616468 0.0443 MDMin: 103 14:21:43 -2930.616622 0.0505 MDMin: 104 14:21:43 -2930.616754 0.0570 MDMin: 105 14:21:44 -2930.616809 0.0603 MDMin: 106 14:21:44 -2930.616872 0.0644 MDMin: 107 14:21:44 -2930.616986 0.0726 MDMin: 108 14:21:44 -2930.617121 0.0843 MDMin: 109 14:21:44 -2930.617210 0.0935 MDMin: 110 14:21:45 -2930.617269 0.1007 MDMin: 111 14:21:45 -2930.617366 0.1135 MDMin: 112 14:21:45 -2930.617497 0.1336 MDMin: 113 14:21:45 -2930.617604 0.1528 MDMin: 114 14:21:45 -2930.617671 0.1669 MDMin: 115 14:21:46 -2930.617754 0.1852 MDMin: 116 14:21:46 -2930.617868 0.2117 MDMin: 117 14:21:46 -2930.617976 0.2375 MDMin: 118 14:21:46 -2930.618052 0.2552 MDMin: 119 14:21:46 -2930.618128 0.2706 MDMin: 120 14:21:47 -2930.618229 0.2860 MDMin: 121 14:21:47 -2930.618333 0.2937 MDMin: 122 14:21:47 -2930.618411 0.2925 MDMin: 123 14:21:47 -2930.618482 0.2869 MDMin: 124 14:21:47 -2930.618575 0.2725 MDMin: 125 14:21:47 -2930.618674 0.2506 MDMin: 126 14:21:48 -2930.618748 0.2324 MDMin: 127 14:21:48 -2930.618814 0.2146 MDMin: 128 14:21:48 -2930.618905 0.1896 MDMin: 129 14:21:48 -2930.619002 0.1637 MDMin: 130 14:21:48 -2930.619069 0.1473 MDMin: 131 14:21:49 -2930.619131 0.1331 MDMin: 132 14:21:49 -2930.619221 0.1143 MDMin: 133 14:21:49 -2930.619319 0.0963 MDMin: 134 14:21:49 -2930.619380 0.0865 MDMin: 135 14:21:49 -2930.619436 0.0781 MDMin: 136 14:21:50 -2930.619528 0.0661 MDMin: 137 14:21:50 -2930.619628 0.0551 MDMin: 138 14:21:50 -2930.619684 0.0498 MDMin: 139 14:21:50 -2930.619734 0.0455 MDMin: 140 14:21:50 -2930.619826 0.0382 MDMin: 141 14:21:51 -2930.619936 0.0311 MDMin: 142 14:21:51 -2930.619991 0.0300 MDMin: 143 14:21:51 -2930.620028 0.0300 MDMin: 144 14:21:51 -2930.620121 0.0299 MDMin: 145 14:21:51 -2930.620271 0.0296 MDMin: 146 14:21:52 -2930.620379 0.0293 MDMin: 147 14:21:52 -2930.620407 0.0292 MDMin: 148 14:21:52 -2930.620512 0.0289 MDMin: 149 14:21:52 -2930.620627 0.0285 MDMin: 150 14:21:52 -2930.620669 0.0283 MDMin: 151 14:21:53 -2930.620696 0.0282 MDMin: 152 14:21:53 -2930.620777 0.0279 MDMin: 153 14:21:53 -2930.620912 0.0273 MDMin: 154 14:21:53 -2930.621089 0.0266 MDMin: 155 14:21:53 -2930.621159 0.0263 MDMin: 156 14:21:53 -2930.621182 0.0262 MDMin: 157 14:21:54 -2930.621266 0.0258 MDMin: 158 14:21:54 -2930.621357 0.0254 MDMin: 159 14:21:54 -2930.621393 0.0252 MDMin: 160 14:21:54 -2930.621416 0.0251 MDMin: 161 14:21:54 -2930.621481 0.0249 MDMin: 162 14:21:55 -2930.621584 0.0244 MDMin: 163 14:21:55 -2930.621722 0.0238 MDMin: 164 14:21:55 -2930.621850 0.0231 MDMin: 165 14:21:55 -2930.621875 0.0230 MDMin: 166 14:21:55 -2930.621892 0.0229 MDMin: 167 14:21:56 -2930.621945 0.0227 MDMin: 168 14:21:56 -2930.622027 0.0223 MDMin: 169 14:21:56 -2930.622112 0.0219 MDMin: 170 14:21:56 -2930.622137 0.0218 MDMin: 171 14:21:56 -2930.622152 0.0217 MDMin: 172 14:21:57 -2930.622198 0.0215 MDMin: 173 14:21:57 -2930.622269 0.0211 MDMin: 174 14:21:57 -2930.622332 0.0207 MDMin: 175 14:21:57 -2930.622351 0.0206 MDMin: 176 14:21:57 -2930.622368 0.0205 MDMin: 177 14:21:57 -2930.622409 0.0203 MDMin: 178 14:21:58 -2930.622469 0.0200 MDMin: 179 14:21:58 -2930.622513 0.0198 MDMin: 180 14:21:58 -2930.622527 0.0197 MDMin: 181 14:21:58 -2930.622555 0.0195 MDMin: 182 14:21:58 -2930.622600 0.0192 MDMin: 183 14:21:59 -2930.622640 0.0189 MDMin: 184 14:21:59 -2930.622655 0.0189 MDMin: 185 14:21:59 -2930.622670 0.0188 MDMin: 186 14:21:59 -2930.622701 0.0186 MDMin: 187 14:21:59 -2930.622739 0.0183 MDMin: 188 14:21:59 -2930.622758 0.0182 MDMin: 189 14:22:00 -2930.622768 0.0181 MDMin: 190 14:22:00 -2930.622794 0.0180 MDMin: 191 14:22:00 -2930.622836 0.0177 MDMin: 192 14:22:00 -2930.622314 0.0501 MDMin: 193 14:22:00 -2930.622079 0.0389 MDMin: 194 14:22:00 -2930.621749 0.0369 MDMin: 195 14:22:00 -2930.621517 0.0366 MDMin: 196 14:22:01 -2930.621381 0.0365 MDMin: 197 14:22:01 -2930.621138 0.0361 MDMin: 198 14:22:01 -2930.620810 0.0355 MDMin: 199 14:22:01 -2930.620593 0.0351 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2930.726455 Iterations: 14 Function evaluations: 28 Formation Energy: 2.95243631596 Migration Energy: 1.43275768158 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 14:22:04 -4659.705234 1.3124 MDMin: 1 14:22:04 -4659.953604 0.9756 MDMin: 2 14:22:05 -4660.282348 0.4547 MDMin: 3 14:22:05 -4660.334086 0.2260 MDMin: 4 14:22:05 -4660.344577 0.1280 MDMin: 5 14:22:05 -4660.350395 0.0959 MDMin: 6 14:22:06 -4660.352096 0.0641 MDMin: 7 14:22:06 -4660.353698 0.0647 MDMin: 8 14:22:06 -4660.354585 0.0408 MDMin: 9 14:22:06 -4660.355274 0.0471 MDMin: 10 14:22:07 -4660.355770 0.0484 MDMin: 11 14:22:07 -4660.356035 0.0316 MDMin: 12 14:22:07 -4660.356265 0.0302 MDMin: 13 14:22:07 -4660.356488 0.0254 MDMin: 14 14:22:08 -4660.356660 0.0207 MDMin: 15 14:22:08 -4660.356784 0.0219 MDMin: 16 14:22:08 -4660.356905 0.0163 MDMin: 17 14:22:08 -4660.357024 0.0192 MDMin: 18 14:22:09 -4660.357120 0.0170 MDMin: 19 14:22:09 -4660.357194 0.0146 MDMin: 20 14:22:09 -4660.357266 0.0142 MDMin: 21 14:22:09 -4660.357337 0.0137 MDMin: 22 14:22:10 -4660.357395 0.0133 MDMin: 23 14:22:10 -4660.357444 0.0139 MDMin: 24 14:22:10 -4660.357494 0.0150 MDMin: 25 14:22:10 -4660.357543 0.0165 MDMin: 26 14:22:11 -4660.357584 0.0181 MDMin: 27 14:22:11 -4660.357618 0.0198 MDMin: 28 14:22:11 -4660.357653 0.0220 MDMin: 29 14:22:11 -4660.357687 0.0249 MDMin: 30 14:22:12 -4660.357716 0.0281 MDMin: 31 14:22:12 -4660.357739 0.0315 MDMin: 32 14:22:12 -4660.357764 0.0360 MDMin: 33 14:22:12 -4660.357788 0.0418 MDMin: 34 14:22:13 -4660.357808 0.0482 MDMin: 35 14:22:13 -4660.357825 0.0551 MDMin: 36 14:22:13 -4660.357842 0.0639 MDMin: 37 14:22:14 -4660.357859 0.0749 MDMin: 38 14:22:14 -4660.357873 0.0871 MDMin: 39 14:22:14 -4660.357885 0.0993 MDMin: 40 14:22:14 -4660.357897 0.1140 MDMin: 41 14:22:15 -4660.357908 0.1309 MDMin: 42 14:22:15 -4660.357918 0.1480 MDMin: 43 14:22:15 -4660.357926 0.1644 MDMin: 44 14:22:15 -4660.357934 0.1799 MDMin: 45 14:22:16 -4660.357942 0.1948 MDMin: 46 14:22:16 -4660.357948 0.2060 MDMin: 47 14:22:16 -4660.357954 0.2132 MDMin: 48 14:22:16 -4660.357959 0.2158 MDMin: 49 14:22:17 -4660.357964 0.2146 MDMin: 50 14:22:17 -4660.357968 0.2086 MDMin: 51 14:22:17 -4660.357972 0.1992 MDMin: 52 14:22:17 -4660.357975 0.1879 MDMin: 53 14:22:18 -4660.357978 0.1736 MDMin: 54 14:22:18 -4660.357981 0.1588 MDMin: 55 14:22:18 -4660.357983 0.1454 MDMin: 56 14:22:18 -4660.357985 0.1310 MDMin: 57 14:22:19 -4660.357960 0.1268 MDMin: 58 14:22:19 -4660.357916 0.1266 MDMin: 59 14:22:19 -4660.357845 0.1240 MDMin: 60 14:22:20 -4660.357783 0.1197 MDMin: 61 14:22:20 -4660.357757 0.1169 MDMin: 62 14:22:20 -4660.357729 0.1130 MDMin: 63 14:22:20 -4660.357688 0.1041 MDMin: 64 14:22:21 -4660.357654 0.0938 MDMin: 65 14:22:21 -4660.357640 0.0881 MDMin: 66 14:22:21 -4660.357631 0.0831 MDMin: 67 14:22:21 -4660.357618 0.0738 MDMin: 68 14:22:22 -4660.357613 0.0894 MDMin: 69 14:22:22 -4660.357615 0.1044 MDMin: 70 14:22:22 -4660.357618 0.1146 MDMin: 71 14:22:22 -4660.357627 0.1339 MDMin: 72 14:22:23 -4660.357648 0.1622 MDMin: 73 14:22:23 -4660.357669 0.1866 MDMin: 74 14:22:23 -4660.357684 0.2009 MDMin: 75 14:22:23 -4660.357705 0.2184 MDMin: 76 14:22:24 -4660.357739 0.2397 MDMin: 77 14:22:24 -4660.357774 0.2528 MDMin: 78 14:22:24 -4660.357798 0.2568 MDMin: 79 14:22:24 -4660.357826 0.2573 MDMin: 80 14:22:25 -4660.357868 0.2497 MDMin: 81 14:22:25 -4660.357914 0.2342 MDMin: 82 14:22:25 -4660.357944 0.2215 MDMin: 83 14:22:25 -4660.357976 0.2067 MDMin: 84 14:22:26 -4660.358029 0.1815 MDMin: 85 14:22:26 -4660.358083 0.1569 MDMin: 86 14:22:26 -4660.358074 0.1249 MDMin: 87 14:22:26 -4660.358049 0.1248 MDMin: 88 14:22:27 -4660.357986 0.1203 MDMin: 89 14:22:27 -4660.357889 0.1043 MDMin: 90 14:22:27 -4660.357793 0.0789 MDMin: 91 14:22:27 -4660.357772 0.0736 MDMin: 92 14:22:28 -4660.357759 0.0700 MDMin: 93 14:22:28 -4660.357723 0.0592 MDMin: 94 14:22:28 -4660.357678 0.0426 MDMin: 95 14:22:28 -4660.357653 0.0308 MDMin: 96 14:22:29 -4660.357650 0.0286 MDMin: 97 14:22:29 -4660.357647 0.0257 MDMin: 98 14:22:29 -4660.357648 0.0223 MDMin: 99 14:22:30 -4660.357662 0.0232 MDMin: 100 14:22:30 -4660.357673 0.0236 MDMin: 101 14:22:30 -4660.357680 0.0239 MDMin: 102 14:22:30 -4660.357704 0.0247 MDMin: 103 14:22:31 -4660.357755 0.0263 MDMin: 104 14:22:31 -4660.357846 0.0289 MDMin: 105 14:22:31 -4660.357980 0.0330 MDMin: 106 14:22:31 -4660.358071 0.0364 MDMin: 107 14:22:32 -4660.358093 0.0374 MDMin: 108 14:22:32 -4660.358159 0.0405 MDMin: 109 14:22:32 -4660.358264 0.0463 MDMin: 110 14:22:32 -4660.358378 0.0541 MDMin: 111 14:22:33 -4660.358430 0.0586 MDMin: 112 14:22:33 -4660.358459 0.0615 MDMin: 113 14:22:33 -4660.358532 0.0692 MDMin: 114 14:22:33 -4660.358646 0.0838 MDMin: 115 14:22:34 -4660.358767 0.1033 MDMin: 116 14:22:34 -4660.358822 0.1152 MDMin: 117 14:22:34 -4660.358855 0.1228 MDMin: 118 14:22:34 -4660.358932 0.1425 MDMin: 119 14:22:35 -4660.359050 0.1770 MDMin: 120 14:22:35 -4660.359175 0.2182 MDMin: 121 14:22:35 -4660.359232 0.2380 MDMin: 122 14:22:36 -4660.359264 0.2483 MDMin: 123 14:22:36 -4660.359342 0.2697 MDMin: 124 14:22:36 -4660.359467 0.2850 MDMin: 125 14:22:36 -4660.359611 0.2653 MDMin: 126 14:22:37 -4660.359665 0.2498 MDMin: 127 14:22:37 -4660.359690 0.2416 MDMin: 128 14:22:37 -4660.359773 0.2104 MDMin: 129 14:22:37 -4660.359884 0.1658 MDMin: 130 14:22:38 -4660.359942 0.1458 MDMin: 131 14:22:38 -4660.359966 0.1379 MDMin: 132 14:22:38 -4660.360047 0.1134 MDMin: 133 14:22:38 -4660.360156 0.0847 MDMin: 134 14:22:39 -4660.360209 0.0739 MDMin: 135 14:22:39 -4660.360232 0.0699 MDMin: 136 14:22:39 -4660.360310 0.0573 MDMin: 137 14:22:39 -4660.360414 0.0430 MDMin: 138 14:22:40 -4660.360462 0.0381 MDMin: 139 14:22:40 -4660.360484 0.0361 MDMin: 140 14:22:40 -4660.360558 0.0305 MDMin: 141 14:22:40 -4660.360660 0.0304 MDMin: 142 14:22:41 -4660.360710 0.0303 MDMin: 143 14:22:41 -4660.360731 0.0302 MDMin: 144 14:22:41 -4660.360802 0.0299 MDMin: 145 14:22:41 -4660.360894 0.0296 MDMin: 146 14:22:42 -4660.360935 0.0294 MDMin: 147 14:22:42 -4660.360955 0.0293 MDMin: 148 14:22:42 -4660.361019 0.0289 MDMin: 149 14:22:42 -4660.361113 0.0284 MDMin: 150 14:22:43 -4660.361168 0.0280 MDMin: 151 14:22:43 -4660.361187 0.0279 MDMin: 152 14:22:43 -4660.361252 0.0275 MDMin: 153 14:22:43 -4660.361325 0.0271 MDMin: 154 14:22:44 -4660.361356 0.0269 MDMin: 155 14:22:44 -4660.361382 0.0268 MDMin: 156 14:22:44 -4660.361436 0.0265 MDMin: 157 14:22:44 -4660.361516 0.0260 MDMin: 158 14:22:45 -4660.361570 0.0256 MDMin: 159 14:22:45 -4660.361588 0.0255 MDMin: 160 14:22:45 -4660.361641 0.0252 MDMin: 161 14:22:45 -4660.361724 0.0247 MDMin: 162 14:22:46 -4660.361811 0.0242 MDMin: 163 14:22:46 -4660.361837 0.0240 MDMin: 164 14:22:46 -4660.361851 0.0239 MDMin: 165 14:22:47 -4660.361897 0.0236 MDMin: 166 14:22:47 -4660.361964 0.0232 MDMin: 167 14:22:47 -4660.362020 0.0228 MDMin: 168 14:22:47 -4660.362037 0.0227 MDMin: 169 14:22:48 -4660.362067 0.0225 MDMin: 170 14:22:48 -4660.362116 0.0222 MDMin: 171 14:22:48 -4660.362163 0.0219 MDMin: 172 14:22:48 -4660.362183 0.0218 MDMin: 173 14:22:49 -4660.362203 0.0217 MDMin: 174 14:22:49 -4660.362239 0.0214 MDMin: 175 14:22:49 -4660.362285 0.0211 MDMin: 176 14:22:49 -4660.362312 0.0209 MDMin: 177 14:22:50 -4660.362326 0.0209 MDMin: 178 14:22:50 -4660.362358 0.0206 MDMin: 179 14:22:50 -4660.362407 0.0203 MDMin: 180 14:22:50 -4660.362454 0.0200 MDMin: 181 14:22:51 -4660.362468 0.0199 MDMin: 182 14:22:51 -4660.362482 0.0198 MDMin: 183 14:22:51 -4660.362512 0.0196 MDMin: 184 14:22:51 -4660.362555 0.0192 MDMin: 185 14:22:52 -4660.362586 0.0190 MDMin: 186 14:22:52 -4660.362597 0.0189 MDMin: 187 14:22:52 -4660.362620 0.0187 MDMin: 188 14:22:52 -4660.362656 0.0184 MDMin: 189 14:22:53 -4660.362691 0.0182 MDMin: 190 14:22:53 -4660.362702 0.0181 MDMin: 191 14:22:53 -4660.362711 0.0180 MDMin: 192 14:22:53 -4660.362734 0.0178 MDMin: 193 14:22:54 -4660.362768 0.0176 MDMin: 194 14:22:54 -4660.362800 0.0173 MDMin: 195 14:22:54 -4660.362809 0.0172 MDMin: 196 14:22:54 -4660.362816 0.0171 MDMin: 197 14:22:55 -4660.362834 0.0169 MDMin: 198 14:22:55 -4660.362863 0.0167 MDMin: 199 14:22:55 -4660.362807 0.0513 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4660.468461 Iterations: 14 Function evaluations: 28 Formation Energy: 2.95216871796 Migration Energy: 1.43199154674 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.4363006493074408, 2.953530970431757] [6, 1.4327576815753673, 2.952436315957584] [7, 1.4319915467358442, 2.952168717962195] [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: [1.4363006493074408, 1.4327576815753673] Fitting Results: (array([1.42789097, 1.05121021]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [1.4327576815753673, 1.4319915467358442] Fitting Results: (array([1.43068851, 0.44694014]), 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: [1.4363006493074408, 1.4327576815753673, 1.4319915467358442] Fitting Results: (array([1.4291451 , 0.87581236]), array([3.03556056e-07]), 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: [2.953530970431757, 2.952436315957584] Fitting Results: (array([2.95093267, 0.32478759]), 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: [2.952436315957584, 2.952168717962195] Fitting Results: (array([2.95171359, 0.15610866]), 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: [2.953530970431757, 2.952436315957584, 2.952168717962195] Fitting Results: (array([2.95128275, 0.27582617]), array([2.3653663e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.4306885142528758, 0.001543419352771043] Vacancy Formation Energy: [2.9517135906629512, 0.0004308469255813306] FIRE Uncertainty: 3.06962442664e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 1.4306885142528758 "source-unit" "eV" "source-std-uncert-value" 0.001543419352771043 } "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" 3.15015333891 "source-unit" "angstrom" } "host-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "host-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } } { "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" 2.9517135906629512 "source-unit" "eV" "source-std-uncert-value" 0.0004308469255813306 } "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" 3.15015333891 "source-unit" "angstrom" } "host-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "host-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.620007653453762 "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" 3.15015333891 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.15015333891 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.15015333891 "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" [ "Mo" ] } } ]