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: Cr MEAM_LAMMPS_LeeShimPark_2001_FeCr__MO_150993986463_001 bcc [2.8809778466820717] 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 16:27:24 -1017.957794 0.8843 MDMin: 1 16:27:25 -1018.105540 0.7099 MDMin: 2 16:27:26 -1018.311964 0.3106 MDMin: 3 16:27:27 -1018.366214 0.0950 MDMin: 4 16:27:27 -1018.372549 0.0815 MDMin: 5 16:27:28 -1018.376342 0.0636 MDMin: 6 16:27:29 -1018.377817 0.1041 MDMin: 7 16:27:29 -1018.378233 0.0395 MDMin: 8 16:27:29 -1018.378624 0.0340 MDMin: 9 16:27:30 -1018.378863 0.0299 MDMin: 10 16:27:30 -1018.378998 0.0276 MDMin: 11 16:27:30 -1018.379112 0.0270 MDMin: 12 16:27:30 -1018.379225 0.0260 MDMin: 13 16:27:30 -1018.379316 0.0249 MDMin: 14 16:27:30 -1018.379370 0.0240 MDMin: 15 16:27:30 -1018.379416 0.0231 MDMin: 16 16:27:30 -1018.379464 0.0220 MDMin: 17 16:27:31 -1018.379506 0.0207 MDMin: 18 16:27:32 -1018.379530 0.0199 MDMin: 19 16:27:32 -1018.379547 0.0191 MDMin: 20 16:27:33 -1018.379567 0.0182 MDMin: 21 16:27:34 -1018.379587 0.0171 MDMin: 22 16:27:34 -1018.379598 0.0165 MDMin: 23 16:27:35 -1018.379604 0.0161 MDMin: 24 16:27:35 -1018.379612 0.0156 MDMin: 25 16:27:36 -1018.379621 0.0150 MDMin: 26 16:27:37 -1018.379626 0.0147 MDMin: 27 16:27:38 -1018.379629 0.0147 MDMin: 28 16:27:39 -1018.379631 0.0147 MDMin: 29 16:27:39 -1018.379634 0.0148 MDMin: 30 16:27:40 -1018.379637 0.0152 MDMin: 31 16:27:40 -1018.379639 0.0170 MDMin: 32 16:27:41 -1018.379640 0.0185 MDMin: 33 16:27:42 -1018.379641 0.0205 MDMin: 34 16:27:42 -1018.379642 0.0236 MDMin: 35 16:27:43 -1018.379643 0.0274 MDMin: 36 16:27:44 -1018.379644 0.0310 MDMin: 37 16:27:44 -1018.379645 0.0342 MDMin: 38 16:27:45 -1018.379646 0.0385 MDMin: 39 16:27:46 -1018.379647 0.0443 MDMin: 40 16:27:47 -1018.379648 0.0510 MDMin: 41 16:27:48 -1018.379649 0.0575 MDMin: 42 16:27:48 -1018.379650 0.0640 MDMin: 43 16:27:50 -1018.379651 0.0722 MDMin: 44 16:27:50 -1018.379652 0.0829 MDMin: 45 16:27:51 -1018.379654 0.0951 MDMin: 46 16:27:52 -1018.379655 0.1069 MDMin: 47 16:27:53 -1018.379656 0.1185 MDMin: 48 16:27:53 -1018.379657 0.1312 MDMin: 49 16:27:54 -1018.379659 0.1445 MDMin: 50 16:27:55 -1018.379660 0.1556 MDMin: 51 16:27:55 -1018.379662 0.1634 MDMin: 52 16:27:56 -1018.379663 0.1683 MDMin: 53 16:27:57 -1018.379665 0.1700 MDMin: 54 16:27:57 -1018.379666 0.1650 MDMin: 55 16:27:57 -1018.379668 0.1571 MDMin: 56 16:27:57 -1018.379670 0.1480 MDMin: 57 16:27:58 -1018.379671 0.1369 MDMin: 58 16:27:58 -1018.379673 0.1239 MDMin: 59 16:27:59 -1018.379675 0.1116 MDMin: 60 16:28:00 -1018.379677 0.1018 MDMin: 61 16:28:00 -1018.379678 0.0927 MDMin: 62 16:28:01 -1018.379680 0.0832 MDMin: 63 16:28:02 -1018.379683 0.0747 MDMin: 64 16:28:03 -1018.379684 0.0686 MDMin: 65 16:28:04 -1018.379686 0.0636 MDMin: 66 16:28:05 -1018.379688 0.0583 MDMin: 67 16:28:06 -1018.379691 0.0533 MDMin: 68 16:28:07 -1018.379693 0.0495 MDMin: 69 16:28:07 -1018.379694 0.0468 MDMin: 70 16:28:08 -1018.379697 0.0439 MDMin: 71 16:28:09 -1018.379699 0.0407 MDMin: 72 16:28:09 -1018.379567 0.0345 MDMin: 73 16:28:10 -1018.379340 0.0321 MDMin: 74 16:28:11 -1018.378904 0.0315 MDMin: 75 16:28:11 -1018.378255 0.0304 MDMin: 76 16:28:12 -1018.377573 0.0292 MDMin: 77 16:28:13 -1018.377375 0.0289 MDMin: 78 16:28:14 -1018.377171 0.0285 MDMin: 79 16:28:15 -1018.376822 0.0278 MDMin: 80 16:28:16 -1018.376357 0.0268 MDMin: 81 16:28:17 -1018.375930 0.0259 MDMin: 82 16:28:18 -1018.375776 0.0256 MDMin: 83 16:28:18 -1018.375594 0.0252 MDMin: 84 16:28:20 -1018.375320 0.0265 MDMin: 85 16:28:21 -1018.374993 0.0288 MDMin: 86 16:28:21 -1018.374740 0.0311 MDMin: 87 16:28:22 -1018.374617 0.0325 MDMin: 88 16:28:23 -1018.374454 0.0345 MDMin: 89 16:28:23 -1018.374231 0.0376 MDMin: 90 16:28:23 -1018.373994 0.0414 MDMin: 91 16:28:23 -1018.373822 0.0445 MDMin: 92 16:28:24 -1018.373716 0.0466 MDMin: 93 16:28:24 -1018.373584 0.0493 MDMin: 94 16:28:25 -1018.373415 0.0526 MDMin: 95 16:28:25 -1018.373243 0.0560 MDMin: 96 16:28:25 -1018.373116 0.0582 MDMin: 97 16:28:26 -1018.373025 0.0597 MDMin: 98 16:28:27 -1018.372918 0.0611 MDMin: 99 16:28:27 -1018.372788 0.0624 MDMin: 100 16:28:28 -1018.372661 0.0631 MDMin: 101 16:28:29 -1018.372566 0.0669 MDMin: 102 16:28:30 -1018.372489 0.0747 MDMin: 103 16:28:31 -1018.372399 0.0852 MDMin: 104 16:28:32 -1018.372297 0.0988 MDMin: 105 16:28:33 -1018.372200 0.1126 MDMin: 106 16:28:34 -1018.372126 0.1238 MDMin: 107 16:28:34 -1018.372060 0.1336 MDMin: 108 16:28:35 -1018.371986 0.1439 MDMin: 109 16:28:36 -1018.371905 0.1530 MDMin: 110 16:28:37 -1018.371832 0.1580 MDMin: 111 16:28:37 -1018.371776 0.1586 MDMin: 112 16:28:38 -1018.371720 0.1550 MDMin: 113 16:28:39 -1018.371656 0.1476 MDMin: 114 16:28:39 -1018.371592 0.1370 MDMin: 115 16:28:40 -1018.371541 0.1271 MDMin: 116 16:28:41 -1018.371497 0.1182 MDMin: 117 16:28:41 -1018.371446 0.1075 MDMin: 118 16:28:43 -1018.371389 0.0957 MDMin: 119 16:28:43 -1018.371341 0.0864 MDMin: 120 16:28:44 -1018.371305 0.0803 MDMin: 121 16:28:44 -1018.371264 0.0737 MDMin: 122 16:28:45 -1018.371215 0.0665 MDMin: 123 16:28:47 -1018.371169 0.0604 MDMin: 124 16:28:47 -1018.371137 0.0568 MDMin: 125 16:28:48 -1018.371106 0.0535 MDMin: 126 16:28:49 -1018.371066 0.0496 MDMin: 127 16:28:50 -1018.371022 0.0456 MDMin: 128 16:28:51 -1018.370990 0.0431 MDMin: 129 16:28:51 -1018.370967 0.0413 MDMin: 130 16:28:52 -1018.370936 0.0390 MDMin: 131 16:28:52 -1018.370895 0.0362 MDMin: 132 16:28:54 -1018.370860 0.0340 MDMin: 133 16:28:54 -1018.370842 0.0329 MDMin: 134 16:28:55 -1018.370817 0.0315 MDMin: 135 16:28:56 -1018.370783 0.0295 MDMin: 136 16:28:57 -1018.370748 0.0276 MDMin: 137 16:28:58 -1018.370729 0.0266 MDMin: 138 16:28:58 -1018.370713 0.0258 MDMin: 139 16:28:59 -1018.370689 0.0246 MDMin: 140 16:29:00 -1018.370656 0.0229 MDMin: 141 16:29:00 -1018.370627 0.0216 MDMin: 142 16:29:01 -1018.370615 0.0214 MDMin: 143 16:29:02 -1018.370597 0.0214 MDMin: 144 16:29:02 -1018.370572 0.0213 MDMin: 145 16:29:03 -1018.370543 0.0213 MDMin: 146 16:29:04 -1018.370527 0.0212 MDMin: 147 16:29:05 -1018.370519 0.0212 MDMin: 148 16:29:06 -1018.370502 0.0212 MDMin: 149 16:29:07 -1018.370476 0.0211 MDMin: 150 16:29:08 -1018.370444 0.0210 MDMin: 151 16:29:08 -1018.370415 0.0209 MDMin: 152 16:29:09 -1018.370408 0.0209 MDMin: 153 16:29:09 -1018.370397 0.0209 MDMin: 154 16:29:09 -1018.370381 0.0208 MDMin: 155 16:29:10 -1018.370361 0.0207 MDMin: 156 16:29:10 -1018.370346 0.0206 MDMin: 157 16:29:10 -1018.370341 0.0206 MDMin: 158 16:29:11 -1018.370330 0.0206 MDMin: 159 16:29:12 -1018.370200 0.0650 MDMin: 160 16:29:12 -1018.370171 0.0633 MDMin: 161 16:29:13 -1018.370112 0.0600 MDMin: 162 16:29:13 -1018.370024 0.0557 MDMin: 163 16:29:14 -1018.369921 0.0516 MDMin: 164 16:29:14 -1018.369831 0.0485 MDMin: 165 16:29:15 -1018.369805 0.0484 MDMin: 166 16:29:16 -1018.369799 0.0484 MDMin: 167 16:29:16 -1018.369782 0.0482 MDMin: 168 16:29:17 -1018.369772 0.0481 MDMin: 169 16:29:18 -1018.369760 0.0478 MDMin: 170 16:29:18 -1018.369747 0.0475 MDMin: 171 16:29:19 -1018.369738 0.0470 MDMin: 172 16:29:20 -1018.369735 0.0467 MDMin: 173 16:29:21 -1018.369733 0.0464 MDMin: 174 16:29:21 -1018.369732 0.0458 MDMin: 175 16:29:22 -1018.369734 0.0450 MDMin: 176 16:29:23 -1018.369738 0.0442 MDMin: 177 16:29:24 -1018.369741 0.0437 MDMin: 178 16:29:24 -1018.369745 0.0430 MDMin: 179 16:29:24 -1018.369753 0.0420 MDMin: 180 16:29:25 -1018.369764 0.0408 MDMin: 181 16:29:25 -1018.369771 0.0400 MDMin: 182 16:29:25 -1018.369777 0.0394 MDMin: 183 16:29:26 -1018.369787 0.0383 MDMin: 184 16:29:27 -1018.369780 0.0483 MDMin: 185 16:29:27 -1018.369775 0.0451 MDMin: 186 16:29:28 -1018.369767 0.0385 MDMin: 187 16:29:29 -1018.369756 0.0310 MDMin: 188 16:29:30 -1018.369748 0.0258 MDMin: 189 16:29:32 -1018.369747 0.0805 MDMin: 190 16:29:33 -1018.369747 0.1205 MDMin: 191 16:29:34 -1018.369749 0.1636 MDMin: 192 16:29:35 -1018.369753 0.0938 MDMin: 193 16:29:35 -1018.369762 0.0301 MDMin: 194 16:29:35 -1018.369773 0.0295 MDMin: 195 16:29:36 -1018.369783 0.0192 MDMin: 196 16:29:36 -1018.369789 0.0188 MDMin: 197 16:29:37 -1018.369796 0.0183 MDMin: 198 16:29:37 -1018.369807 0.0176 MDMin: 199 16:29:38 -1018.369820 0.0168 MDMin: 200 16:29:39 -1018.369829 0.0162 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1018.426921 Iterations: 14 Function evaluations: 28 Formation Energy: 1.911046443467626 Migration Energy: 0.5620328136915305 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:29:40 -1764.157808 0.8862 MDMin: 1 16:29:41 -1764.305934 0.7115 MDMin: 2 16:29:42 -1764.512933 0.3115 MDMin: 3 16:29:43 -1764.568293 0.0928 MDMin: 4 16:29:44 -1764.575117 0.0810 MDMin: 5 16:29:45 -1764.578552 0.0639 MDMin: 6 16:29:46 -1764.579759 0.0915 MDMin: 7 16:29:47 -1764.580223 0.0432 MDMin: 8 16:29:47 -1764.580693 0.0371 MDMin: 9 16:29:48 -1764.580991 0.0317 MDMin: 10 16:29:48 -1764.581175 0.0281 MDMin: 11 16:29:49 -1764.581303 0.0271 MDMin: 12 16:29:50 -1764.581420 0.0262 MDMin: 13 16:29:51 -1764.581524 0.0252 MDMin: 14 16:29:52 -1764.581599 0.0243 MDMin: 15 16:29:52 -1764.581655 0.0235 MDMin: 16 16:29:53 -1764.581711 0.0226 MDMin: 17 16:29:54 -1764.581766 0.0216 MDMin: 18 16:29:54 -1764.581808 0.0208 MDMin: 19 16:29:55 -1764.581838 0.0201 MDMin: 20 16:29:55 -1764.581869 0.0194 MDMin: 21 16:29:56 -1764.581901 0.0185 MDMin: 22 16:29:57 -1764.581926 0.0178 MDMin: 23 16:29:57 -1764.581942 0.0174 MDMin: 24 16:29:58 -1764.581959 0.0169 MDMin: 25 16:29:59 -1764.581977 0.0164 MDMin: 26 16:30:00 -1764.581992 0.0160 MDMin: 27 16:30:00 -1764.582001 0.0157 MDMin: 28 16:30:01 -1764.582009 0.0155 MDMin: 29 16:30:02 -1764.582019 0.0153 MDMin: 30 16:30:02 -1764.582028 0.0152 MDMin: 31 16:30:03 -1764.582034 0.0152 MDMin: 32 16:30:04 -1764.582038 0.0153 MDMin: 33 16:30:04 -1764.582043 0.0154 MDMin: 34 16:30:05 -1764.582048 0.0161 MDMin: 35 16:30:06 -1764.582052 0.0180 MDMin: 36 16:30:06 -1764.582055 0.0196 MDMin: 37 16:30:07 -1764.582057 0.0213 MDMin: 38 16:30:08 -1764.582060 0.0238 MDMin: 39 16:30:08 -1764.582062 0.0271 MDMin: 40 16:30:09 -1764.582064 0.0305 MDMin: 41 16:30:10 -1764.582065 0.0337 MDMin: 42 16:30:11 -1764.582067 0.0375 MDMin: 43 16:30:12 -1764.582068 0.0424 MDMin: 44 16:30:13 -1764.582070 0.0485 MDMin: 45 16:30:14 -1764.582071 0.0548 MDMin: 46 16:30:14 -1764.582072 0.0613 MDMin: 47 16:30:15 -1764.582073 0.0689 MDMin: 48 16:30:16 -1764.582074 0.0788 MDMin: 49 16:30:17 -1764.582075 0.0905 MDMin: 50 16:30:17 -1764.582076 0.1025 MDMin: 51 16:30:18 -1764.582077 0.1143 MDMin: 52 16:30:19 -1764.582078 0.1270 MDMin: 53 16:30:20 -1764.582079 0.1403 MDMin: 54 16:30:21 -1764.582080 0.1524 MDMin: 55 16:30:21 -1764.582081 0.1616 MDMin: 56 16:30:22 -1764.582082 0.1677 MDMin: 57 16:30:23 -1764.582083 0.1707 MDMin: 58 16:30:24 -1764.582084 0.1675 MDMin: 59 16:30:25 -1764.582085 0.1604 MDMin: 60 16:30:26 -1764.582086 0.1514 MDMin: 61 16:30:26 -1764.582088 0.1407 MDMin: 62 16:30:27 -1764.582089 0.1282 MDMin: 63 16:30:28 -1764.582090 0.1156 MDMin: 64 16:30:28 -1764.582091 0.1049 MDMin: 65 16:30:29 -1764.582093 0.0953 MDMin: 66 16:30:30 -1764.582094 0.0859 MDMin: 67 16:30:31 -1764.582095 0.0771 MDMin: 68 16:30:31 -1764.582097 0.0703 MDMin: 69 16:30:32 -1764.582098 0.0648 MDMin: 70 16:30:32 -1764.582100 0.0596 MDMin: 71 16:30:33 -1764.582101 0.0545 MDMin: 72 16:30:34 -1764.582103 0.0504 MDMin: 73 16:30:34 -1764.582104 0.0474 MDMin: 74 16:30:36 -1764.582106 0.0444 MDMin: 75 16:30:37 -1764.582107 0.0413 MDMin: 76 16:30:38 -1764.581860 0.0342 MDMin: 77 16:30:38 -1764.581616 0.0324 MDMin: 78 16:30:39 -1764.581171 0.0319 MDMin: 79 16:30:40 -1764.580539 0.0308 MDMin: 80 16:30:41 -1764.580003 0.0299 MDMin: 81 16:30:42 -1764.579863 0.0296 MDMin: 82 16:30:43 -1764.579501 0.0290 MDMin: 83 16:30:44 -1764.579029 0.0280 MDMin: 84 16:30:45 -1764.578638 0.0272 MDMin: 85 16:30:46 -1764.578493 0.0269 MDMin: 86 16:30:46 -1764.578249 0.0264 MDMin: 87 16:30:48 -1764.577895 0.0256 MDMin: 88 16:30:49 -1764.577498 0.0260 MDMin: 89 16:30:50 -1764.577256 0.0281 MDMin: 90 16:30:51 -1764.577159 0.0291 MDMin: 91 16:30:51 -1764.576957 0.0315 MDMin: 92 16:30:52 -1764.576670 0.0356 MDMin: 93 16:30:53 -1764.576328 0.0416 MDMin: 94 16:30:53 -1764.575964 0.0493 MDMin: 95 16:30:54 -1764.575621 0.0574 MDMin: 96 16:30:55 -1764.575426 0.0618 MDMin: 97 16:30:56 -1764.575381 0.0627 MDMin: 98 16:30:57 -1764.575253 0.0650 MDMin: 99 16:30:57 -1764.575110 0.0668 MDMin: 100 16:30:58 -1764.574994 0.0677 MDMin: 101 16:30:58 -1764.574918 0.0678 MDMin: 102 16:30:59 -1764.574835 0.0734 MDMin: 103 16:30:59 -1764.574732 0.0846 MDMin: 104 16:31:00 -1764.574625 0.0980 MDMin: 105 16:31:00 -1764.574541 0.1096 MDMin: 106 16:31:01 -1764.574476 0.1191 MDMin: 107 16:31:02 -1764.574403 0.1299 MDMin: 108 16:31:03 -1764.574317 0.1418 MDMin: 109 16:31:03 -1764.574235 0.1517 MDMin: 110 16:31:04 -1764.574172 0.1572 MDMin: 111 16:31:05 -1764.574117 0.1598 MDMin: 112 16:31:06 -1764.574054 0.1580 MDMin: 113 16:31:07 -1764.573983 0.1513 MDMin: 114 16:31:07 -1764.573922 0.1423 MDMin: 115 16:31:08 -1764.573877 0.1343 MDMin: 116 16:31:09 -1764.573828 0.1245 MDMin: 117 16:31:09 -1764.573769 0.1119 MDMin: 118 16:31:10 -1764.573712 0.0998 MDMin: 119 16:31:10 -1764.573671 0.0918 MDMin: 120 16:31:10 -1764.573633 0.0848 MDMin: 121 16:31:11 -1764.573585 0.0766 MDMin: 122 16:31:12 -1764.573533 0.0683 MDMin: 123 16:31:13 -1764.573492 0.0628 MDMin: 124 16:31:13 -1764.573463 0.0592 MDMin: 125 16:31:14 -1764.573425 0.0550 MDMin: 126 16:31:14 -1764.573378 0.0500 MDMin: 127 16:31:15 -1764.573336 0.0461 MDMin: 128 16:31:15 -1764.573311 0.0440 MDMin: 129 16:31:16 -1764.573283 0.0417 MDMin: 130 16:31:16 -1764.573244 0.0388 MDMin: 131 16:31:17 -1764.573203 0.0359 MDMin: 132 16:31:18 -1764.573178 0.0343 MDMin: 133 16:31:18 -1764.573159 0.0331 MDMin: 134 16:31:19 -1764.573130 0.0313 MDMin: 135 16:31:20 -1764.573091 0.0290 MDMin: 136 16:31:21 -1764.573057 0.0272 MDMin: 137 16:31:22 -1764.573043 0.0264 MDMin: 138 16:31:22 -1764.573021 0.0253 MDMin: 139 16:31:24 -1764.572989 0.0236 MDMin: 140 16:31:24 -1764.572953 0.0219 MDMin: 141 16:31:25 -1764.572935 0.0215 MDMin: 142 16:31:26 -1764.572925 0.0215 MDMin: 143 16:31:26 -1764.572905 0.0215 MDMin: 144 16:31:27 -1764.572874 0.0214 MDMin: 145 16:31:28 -1764.572834 0.0213 MDMin: 146 16:31:29 -1764.572788 0.0212 MDMin: 147 16:31:30 -1764.572763 0.0211 MDMin: 148 16:31:31 -1764.572759 0.0211 MDMin: 149 16:31:32 -1764.572745 0.0210 MDMin: 150 16:31:33 -1764.572740 0.0210 MDMin: 151 16:31:34 -1764.572726 0.0209 MDMin: 152 16:31:35 -1764.572708 0.0209 MDMin: 153 16:31:35 -1764.572690 0.0208 MDMin: 154 16:31:36 -1764.572682 0.0207 MDMin: 155 16:31:37 -1764.572674 0.0207 MDMin: 156 16:31:38 -1764.572661 0.0207 MDMin: 157 16:31:39 -1764.572646 0.0206 MDMin: 158 16:31:39 -1764.572591 0.0655 MDMin: 159 16:31:40 -1764.572565 0.0643 MDMin: 160 16:31:41 -1764.572508 0.0613 MDMin: 161 16:31:41 -1764.572417 0.0572 MDMin: 162 16:31:42 -1764.572307 0.0531 MDMin: 163 16:31:43 -1764.572215 0.0503 MDMin: 164 16:31:44 -1764.572197 0.0502 MDMin: 165 16:31:45 -1764.572181 0.0500 MDMin: 166 16:31:46 -1764.572155 0.0496 MDMin: 167 16:31:47 -1764.572122 0.0488 MDMin: 168 16:31:47 -1764.572093 0.0478 MDMin: 169 16:31:48 -1764.572079 0.0472 MDMin: 170 16:31:49 -1764.572077 0.0471 MDMin: 171 16:31:50 -1764.572071 0.0465 MDMin: 172 16:31:51 -1764.572068 0.0459 MDMin: 173 16:31:51 -1764.572066 0.0454 MDMin: 174 16:31:52 -1764.572067 0.0448 MDMin: 175 16:31:53 -1764.572068 0.0440 MDMin: 176 16:31:54 -1764.572072 0.0431 MDMin: 177 16:31:54 -1764.572077 0.0423 MDMin: 178 16:31:55 -1764.572081 0.0416 MDMin: 179 16:31:55 -1764.572087 0.0407 MDMin: 180 16:31:56 -1764.572096 0.0396 MDMin: 181 16:31:57 -1764.572105 0.0385 MDMin: 182 16:31:58 -1764.572113 0.0377 MDMin: 183 16:31:58 -1764.572114 0.0485 MDMin: 184 16:31:59 -1764.572110 0.0453 MDMin: 185 16:32:00 -1764.572102 0.0386 MDMin: 186 16:32:01 -1764.572093 0.0310 MDMin: 187 16:32:01 -1764.572086 0.0256 MDMin: 188 16:32:02 -1764.572089 0.0464 MDMin: 189 16:32:03 -1764.572091 0.0854 MDMin: 190 16:32:04 -1764.572094 0.1444 MDMin: 191 16:32:04 -1764.572099 0.1543 MDMin: 192 16:32:05 -1764.572107 0.0438 MDMin: 193 16:32:06 -1764.572120 0.0224 MDMin: 194 16:32:06 -1764.572130 0.0190 MDMin: 195 16:32:08 -1764.572133 0.0188 MDMin: 196 16:32:08 -1764.572143 0.0181 MDMin: 197 16:32:09 -1764.572156 0.0174 MDMin: 198 16:32:10 -1764.572166 0.0168 MDMin: 199 16:32:10 -1764.572172 0.0164 MDMin: 200 16:32:11 -1764.572183 0.0158 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1764.630035 Iterations: 14 Function evaluations: 28 Formation Energy: 1.9101126610739811 Migration Energy: 0.5598519506304456 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:32:13 -2805.558421 0.8864 MDMin: 1 16:32:14 -2805.706611 0.7115 MDMin: 2 16:32:15 -2805.913507 0.3111 MDMin: 3 16:32:16 -2805.968944 0.0927 MDMin: 4 16:32:16 -2805.975885 0.0805 MDMin: 5 16:32:17 -2805.979315 0.0638 MDMin: 6 16:32:18 -2805.980489 0.0884 MDMin: 7 16:32:18 -2805.980939 0.0432 MDMin: 8 16:32:19 -2805.981397 0.0371 MDMin: 9 16:32:20 -2805.981682 0.0319 MDMin: 10 16:32:21 -2805.981858 0.0283 MDMin: 11 16:32:22 -2805.981981 0.0261 MDMin: 12 16:32:22 -2805.982092 0.0253 MDMin: 13 16:32:23 -2805.982190 0.0243 MDMin: 14 16:32:24 -2805.982266 0.0235 MDMin: 15 16:32:24 -2805.982324 0.0227 MDMin: 16 16:32:25 -2805.982382 0.0219 MDMin: 17 16:32:25 -2805.982438 0.0210 MDMin: 18 16:32:26 -2805.982483 0.0202 MDMin: 19 16:32:27 -2805.982519 0.0196 MDMin: 20 16:32:28 -2805.982554 0.0189 MDMin: 21 16:32:29 -2805.982589 0.0182 MDMin: 22 16:32:30 -2805.982619 0.0176 MDMin: 23 16:32:31 -2805.982642 0.0172 MDMin: 24 16:32:31 -2805.982663 0.0168 MDMin: 25 16:32:32 -2805.982685 0.0164 MDMin: 26 16:32:34 -2805.982706 0.0161 MDMin: 27 16:32:35 -2805.982720 0.0159 MDMin: 28 16:32:35 -2805.982733 0.0157 MDMin: 29 16:32:36 -2805.982748 0.0156 MDMin: 30 16:32:37 -2805.982762 0.0155 MDMin: 31 16:32:38 -2805.982772 0.0156 MDMin: 32 16:32:38 -2805.982780 0.0156 MDMin: 33 16:32:39 -2805.982789 0.0157 MDMin: 34 16:32:40 -2805.982798 0.0160 MDMin: 35 16:32:41 -2805.982806 0.0167 MDMin: 36 16:32:42 -2805.982812 0.0180 MDMin: 37 16:32:43 -2805.982817 0.0195 MDMin: 38 16:32:44 -2805.982823 0.0215 MDMin: 39 16:32:44 -2805.982829 0.0240 MDMin: 40 16:32:46 -2805.982834 0.0265 MDMin: 41 16:32:47 -2805.982838 0.0289 MDMin: 42 16:32:47 -2805.982842 0.0319 MDMin: 43 16:32:48 -2805.982846 0.0358 MDMin: 44 16:32:49 -2805.982850 0.0403 MDMin: 45 16:32:49 -2805.982853 0.0448 MDMin: 46 16:32:50 -2805.982856 0.0496 MDMin: 47 16:32:51 -2805.982859 0.0556 MDMin: 48 16:32:51 -2805.982862 0.0631 MDMin: 49 16:32:52 -2805.982864 0.0718 MDMin: 50 16:32:52 -2805.982867 0.0809 MDMin: 51 16:32:53 -2805.982869 0.0910 MDMin: 52 16:32:53 -2805.982872 0.1027 MDMin: 53 16:32:53 -2805.982874 0.1158 MDMin: 54 16:32:53 -2805.982877 0.1287 MDMin: 55 16:32:54 -2805.982879 0.1404 MDMin: 56 16:32:54 -2805.982881 0.1510 MDMin: 57 16:32:54 -2805.982883 0.1603 MDMin: 58 16:32:55 -2805.982885 0.1668 MDMin: 59 16:32:56 -2805.982888 0.1689 MDMin: 60 16:32:56 -2805.982890 0.1655 MDMin: 61 16:32:58 -2805.982892 0.1590 MDMin: 62 16:32:58 -2805.982894 0.1494 MDMin: 63 16:32:59 -2805.982896 0.1380 MDMin: 64 16:33:00 -2805.982898 0.1268 MDMin: 65 16:33:01 -2805.982900 0.1157 MDMin: 66 16:33:01 -2805.982902 0.1044 MDMin: 67 16:33:02 -2805.982904 0.0937 MDMin: 68 16:33:03 -2805.982906 0.0850 MDMin: 69 16:33:04 -2805.982908 0.0775 MDMin: 70 16:33:04 -2805.982911 0.0705 MDMin: 71 16:33:06 -2805.982913 0.0641 MDMin: 72 16:33:06 -2805.982915 0.0589 MDMin: 73 16:33:07 -2805.982917 0.0547 MDMin: 74 16:33:08 -2805.982919 0.0508 MDMin: 75 16:33:08 -2805.982922 0.0470 MDMin: 76 16:33:09 -2805.982924 0.0438 MDMin: 77 16:33:10 -2805.982749 0.0344 MDMin: 78 16:33:11 -2805.982493 0.0328 MDMin: 79 16:33:11 -2805.982035 0.0323 MDMin: 80 16:33:13 -2805.981407 0.0311 MDMin: 81 16:33:14 -2805.980936 0.0303 MDMin: 82 16:33:14 -2805.980811 0.0301 MDMin: 83 16:33:15 -2805.980452 0.0294 MDMin: 84 16:33:16 -2805.980051 0.0286 MDMin: 85 16:33:17 -2805.979780 0.0280 MDMin: 86 16:33:19 -2805.979607 0.0277 MDMin: 87 16:33:20 -2805.979342 0.0271 MDMin: 88 16:33:21 -2805.978987 0.0263 MDMin: 89 16:33:22 -2805.978655 0.0255 MDMin: 90 16:33:23 -2805.978492 0.0251 MDMin: 91 16:33:23 -2805.978336 0.0248 MDMin: 92 16:33:24 -2805.978106 0.0253 MDMin: 93 16:33:24 -2805.977830 0.0277 MDMin: 94 16:33:25 -2805.977600 0.0304 MDMin: 95 16:33:25 -2805.977471 0.0322 MDMin: 96 16:33:26 -2805.977331 0.0345 MDMin: 97 16:33:26 -2805.977144 0.0379 MDMin: 98 16:33:27 -2805.976941 0.0421 MDMin: 99 16:33:27 -2805.976781 0.0459 MDMin: 100 16:33:28 -2805.976672 0.0487 MDMin: 101 16:33:29 -2805.976552 0.0518 MDMin: 102 16:33:30 -2805.976404 0.0556 MDMin: 103 16:33:30 -2805.976254 0.0593 MDMin: 104 16:33:31 -2805.976137 0.0620 MDMin: 105 16:33:31 -2805.976045 0.0637 MDMin: 106 16:33:32 -2805.975943 0.0654 MDMin: 107 16:33:33 -2805.975825 0.0667 MDMin: 108 16:33:33 -2805.975712 0.0748 MDMin: 109 16:33:34 -2805.975623 0.0842 MDMin: 110 16:33:35 -2805.975545 0.0937 MDMin: 111 16:33:36 -2805.975457 0.1051 MDMin: 112 16:33:36 -2805.975363 0.1182 MDMin: 113 16:33:37 -2805.975276 0.1306 MDMin: 114 16:33:37 -2805.975205 0.1404 MDMin: 115 16:33:38 -2805.975139 0.1487 MDMin: 116 16:33:39 -2805.975066 0.1561 MDMin: 117 16:33:40 -2805.974990 0.1607 MDMin: 118 16:33:40 -2805.974924 0.1598 MDMin: 119 16:33:41 -2805.974870 0.1557 MDMin: 120 16:33:42 -2805.974813 0.1489 MDMin: 121 16:33:43 -2805.974751 0.1388 MDMin: 122 16:33:44 -2805.974692 0.1274 MDMin: 123 16:33:45 -2805.974644 0.1178 MDMin: 124 16:33:45 -2805.974599 0.1085 MDMin: 125 16:33:46 -2805.974547 0.0980 MDMin: 126 16:33:47 -2805.974493 0.0878 MDMin: 127 16:33:48 -2805.974450 0.0803 MDMin: 128 16:33:49 -2805.974413 0.0745 MDMin: 129 16:33:50 -2805.974370 0.0682 MDMin: 130 16:33:51 -2805.974323 0.0619 MDMin: 131 16:33:52 -2805.974282 0.0571 MDMin: 132 16:33:52 -2805.974251 0.0538 MDMin: 133 16:33:53 -2805.974216 0.0504 MDMin: 134 16:33:53 -2805.974175 0.0466 MDMin: 135 16:33:54 -2805.974136 0.0433 MDMin: 136 16:33:55 -2805.974109 0.0412 MDMin: 137 16:33:56 -2805.974082 0.0393 MDMin: 138 16:33:57 -2805.974047 0.0368 MDMin: 139 16:33:57 -2805.974010 0.0344 MDMin: 140 16:33:58 -2805.973984 0.0328 MDMin: 141 16:33:59 -2805.973963 0.0316 MDMin: 142 16:33:59 -2805.973936 0.0300 MDMin: 143 16:34:00 -2805.973901 0.0281 MDMin: 144 16:34:01 -2805.973872 0.0265 MDMin: 145 16:34:02 -2805.973856 0.0257 MDMin: 146 16:34:03 -2805.973834 0.0246 MDMin: 147 16:34:03 -2805.973804 0.0231 MDMin: 148 16:34:04 -2805.973774 0.0217 MDMin: 149 16:34:05 -2805.973758 0.0215 MDMin: 150 16:34:05 -2805.973743 0.0215 MDMin: 151 16:34:06 -2805.973721 0.0215 MDMin: 152 16:34:07 -2805.973693 0.0214 MDMin: 153 16:34:07 -2805.973672 0.0214 MDMin: 154 16:34:08 -2805.973661 0.0213 MDMin: 155 16:34:09 -2805.973645 0.0213 MDMin: 156 16:34:09 -2805.973620 0.0212 MDMin: 157 16:34:10 -2805.973595 0.0211 MDMin: 158 16:34:11 -2805.973582 0.0211 MDMin: 159 16:34:11 -2805.973573 0.0211 MDMin: 160 16:34:12 -2805.973558 0.0210 MDMin: 161 16:34:12 -2805.973535 0.0209 MDMin: 162 16:34:13 -2805.973508 0.0208 MDMin: 163 16:34:14 -2805.973491 0.0207 MDMin: 164 16:34:14 -2805.973486 0.0207 MDMin: 165 16:34:15 -2805.973473 0.0206 MDMin: 166 16:34:16 -2805.973460 0.0206 MDMin: 167 16:34:16 -2805.973439 0.0644 MDMin: 168 16:34:17 -2805.973408 0.0631 MDMin: 169 16:34:17 -2805.973340 0.0601 MDMin: 170 16:34:18 -2805.973236 0.0562 MDMin: 171 16:34:19 -2805.973111 0.0523 MDMin: 172 16:34:20 -2805.973017 0.0503 MDMin: 173 16:34:20 -2805.973001 0.0502 MDMin: 174 16:34:21 -2805.972962 0.0497 MDMin: 175 16:34:21 -2805.972921 0.0491 MDMin: 176 16:34:21 -2805.972895 0.0488 MDMin: 177 16:34:22 -2805.972884 0.0486 MDMin: 178 16:34:23 -2805.972867 0.0482 MDMin: 179 16:34:23 -2805.972847 0.0476 MDMin: 180 16:34:24 -2805.972831 0.0467 MDMin: 181 16:34:24 -2805.972825 0.0462 MDMin: 182 16:34:25 -2805.972822 0.0459 MDMin: 183 16:34:25 -2805.972819 0.0452 MDMin: 184 16:34:26 -2805.972817 0.0440 MDMin: 185 16:34:27 -2805.972821 0.0421 MDMin: 186 16:34:27 -2805.972831 0.0402 MDMin: 187 16:34:28 -2805.972834 0.0397 MDMin: 188 16:34:28 -2805.972841 0.0387 MDMin: 189 16:34:29 -2805.972854 0.0371 MDMin: 190 16:34:29 -2805.972859 0.0497 MDMin: 191 16:34:30 -2805.972855 0.0459 MDMin: 192 16:34:31 -2805.972848 0.0390 MDMin: 193 16:34:31 -2805.972841 0.0315 MDMin: 194 16:34:32 -2805.972839 0.0266 MDMin: 195 16:34:33 -2805.972843 0.0321 MDMin: 196 16:34:33 -2805.972844 0.0498 MDMin: 197 16:34:34 -2805.972849 0.1118 MDMin: 198 16:34:35 -2805.972854 0.1626 MDMin: 199 16:34:35 -2805.972861 0.1201 MDMin: 200 16:34:36 -2805.972874 0.0355 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2806.030975 Iterations: 14 Function evaluations: 28 Formation Energy: 1.9096283745675464 Migration Energy: 0.559396938365353 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.5620328136915305, 1.911046443467626] [6, 0.5598519506304456, 1.9101126610739811] [7, 0.559396938365353, 1.9096283745675464] [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: [0.5620328136915305, 0.5598519506304456] Fitting Results: (array([0.55685626, 0.64706926]), 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: [0.5598519506304456, 0.559396938365353] Fitting Results: (array([0.55862306, 0.26544054]), 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: [0.5620328136915305, 0.5598519506304456, 0.559396938365353] Fitting Results: (array([0.55764831, 0.53629618]), array([1.21076217e-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: [1.911046443467626, 1.9101126610739811] Fitting Results: (array([1.90882999, 0.27705631]), 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: [1.9101126610739811, 1.9096283745675464] Fitting Results: (array([1.90880471, 0.28251826]), 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: [1.911046443467626, 1.9101126610739811, 1.9096283745675464] Fitting Results: (array([1.90881866, 0.27864172]), array([2.48011053e-11]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.5586230592373214, 0.0009747476431851698] Vacancy Formation Energy: [1.908804706178649, 1.3950773621651535e-05] 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" 0.5586230592373214 "source-unit" "eV" "source-std-uncert-value" 0.0009747476431851698 } "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" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } } { "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" 1.908804706178649 "source-unit" "eV" "source-std-uncert-value" 1.3950773621651535e-05 } "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" 2.8809778466820717 "source-unit" "angstrom" } "host-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "host-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.20000000035901 "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" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.8809778466820717 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.8809778466820717 "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" [ "Cr" ] } } ]