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: Nb MEAM_LAMMPS_HuangLiuDuan_2021_HfNbTaTiZr__MO_893505888031_002 bcc [3.3024269565939903] 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 15:49:55 -1856.988266 0.5079 MDMin: 1 15:49:56 -1857.038540 0.4425 MDMin: 2 15:49:56 -1857.117130 0.3225 MDMin: 3 15:49:57 -1857.171354 0.1797 MDMin: 4 15:49:57 -1857.198069 0.3258 MDMin: 5 15:49:58 -1857.207619 0.3595 MDMin: 6 15:49:59 -1857.208530 0.3007 MDMin: 7 15:49:59 -1857.209921 0.1915 MDMin: 8 15:50:00 -1857.210452 0.2258 MDMin: 9 15:50:01 -1857.211228 0.1813 MDMin: 10 15:50:01 -1857.211617 0.0400 MDMin: 11 15:50:01 -1857.212172 0.0383 MDMin: 12 15:50:02 -1857.212846 0.0779 MDMin: 13 15:50:02 -1857.213462 0.1680 MDMin: 14 15:50:02 -1857.213713 0.1210 MDMin: 15 15:50:03 -1857.213839 0.0243 MDMin: 16 15:50:03 -1857.214067 0.0232 MDMin: 17 15:50:03 -1857.214367 0.0215 MDMin: 18 15:50:04 -1857.214701 0.0229 MDMin: 19 15:50:04 -1857.215016 0.0948 MDMin: 20 15:50:05 -1857.215145 0.1835 MDMin: 21 15:50:05 -1857.215161 0.1139 MDMin: 22 15:50:06 -1857.215214 0.0625 MDMin: 23 15:50:06 -1857.215237 0.0151 MDMin: 24 15:50:07 -1857.215288 0.0159 MDMin: 25 15:50:07 -1857.215354 0.0183 MDMin: 26 15:50:07 -1857.215425 0.0509 MDMin: 27 15:50:08 -1857.215472 0.0807 MDMin: 28 15:50:09 -1857.215487 0.0263 MDMin: 29 15:50:09 -1857.215514 0.0290 MDMin: 30 15:50:10 -1857.215549 0.0331 MDMin: 31 15:50:11 -1857.215587 0.0390 MDMin: 32 15:50:11 -1857.215624 0.0469 MDMin: 33 15:50:12 -1857.215655 0.0566 MDMin: 34 15:50:12 -1857.215672 0.1310 MDMin: 35 15:50:13 -1857.215675 0.0665 MDMin: 36 15:50:13 -1857.215683 0.0715 MDMin: 37 15:50:13 -1857.215691 0.0780 MDMin: 38 15:50:14 -1857.215699 0.0854 MDMin: 39 15:50:16 -1857.215704 0.0915 MDMin: 40 15:50:17 -1857.215707 0.0967 MDMin: 41 15:50:18 -1857.215711 0.1030 MDMin: 42 15:50:19 -1857.215716 0.1112 MDMin: 43 15:50:20 -1857.215720 0.1202 MDMin: 44 15:50:21 -1857.215723 0.1282 MDMin: 45 15:50:22 -1857.215725 0.1344 MDMin: 46 15:50:23 -1857.215727 0.1406 MDMin: 47 15:50:24 -1857.215730 0.1474 MDMin: 48 15:50:24 -1857.215732 0.1536 MDMin: 49 15:50:25 -1857.215734 0.1579 MDMin: 50 15:50:25 -1857.215735 0.1601 MDMin: 51 15:50:27 -1857.215736 0.1609 MDMin: 52 15:50:29 -1857.215738 0.1600 MDMin: 53 15:50:30 -1857.215739 0.1564 MDMin: 54 15:50:30 -1857.215740 0.1511 MDMin: 55 15:50:31 -1857.215741 0.1456 MDMin: 56 15:50:32 -1857.215742 0.1390 MDMin: 57 15:50:33 -1857.215743 0.1303 MDMin: 58 15:50:34 -1857.215744 0.1206 MDMin: 59 15:50:35 -1857.215745 0.1124 MDMin: 60 15:50:36 -1857.215745 0.1059 MDMin: 61 15:50:37 -1857.215746 0.0985 MDMin: 62 15:50:38 -1857.215747 0.0902 MDMin: 63 15:50:38 -1857.215748 0.0824 MDMin: 64 15:50:39 -1857.215748 0.0768 MDMin: 65 15:50:40 -1857.215749 0.0722 MDMin: 66 15:50:41 -1857.215749 0.0670 MDMin: 67 15:50:42 -1857.215750 0.0613 MDMin: 68 15:50:43 -1857.215751 0.0625 MDMin: 69 15:50:44 -1857.215751 0.0595 MDMin: 70 15:50:45 -1857.215752 0.0605 MDMin: 71 15:50:46 -1857.215752 0.0618 MDMin: 72 15:50:47 -1857.215753 0.0634 MDMin: 73 15:50:48 -1857.215753 0.0648 MDMin: 74 15:50:49 -1857.215754 0.0658 MDMin: 75 15:50:50 -1857.215754 0.0668 MDMin: 76 15:50:51 -1857.215755 0.0679 MDMin: 77 15:50:52 -1857.215755 0.0690 MDMin: 78 15:50:52 -1857.215756 0.0699 MDMin: 79 15:50:54 -1857.215757 0.0705 MDMin: 80 15:50:55 -1857.215757 0.0709 MDMin: 81 15:50:56 -1857.215758 0.0712 MDMin: 82 15:50:57 -1857.215758 0.0713 MDMin: 83 15:50:58 -1857.215759 0.0711 MDMin: 84 15:50:59 -1857.215760 0.0707 MDMin: 85 15:51:00 -1857.215760 0.0703 MDMin: 86 15:51:01 -1857.215761 0.0694 MDMin: 87 15:51:02 -1857.215762 0.0681 MDMin: 88 15:51:03 -1857.215762 0.0667 MDMin: 89 15:51:05 -1857.215763 0.0655 MDMin: 90 15:51:06 -1857.215764 0.0642 MDMin: 91 15:51:07 -1857.215764 0.0624 MDMin: 92 15:51:08 -1857.215765 0.0602 MDMin: 93 15:51:09 -1857.215766 0.0580 MDMin: 94 15:51:10 -1857.215767 0.0565 MDMin: 95 15:51:11 -1857.215767 0.0549 MDMin: 96 15:51:12 -1857.215768 0.0528 MDMin: 97 15:51:13 -1857.215769 0.0504 MDMin: 98 15:51:14 -1857.215770 0.0484 MDMin: 99 15:51:15 -1857.215771 0.0471 MDMin: 100 15:51:17 -1857.215772 0.0457 MDMin: 101 15:51:18 -1857.215773 0.0439 MDMin: 102 15:51:18 -1857.215774 0.0420 MDMin: 103 15:51:19 -1857.215775 0.0497 MDMin: 104 15:51:19 -1857.215776 0.0396 MDMin: 105 15:51:19 -1857.215776 0.0386 MDMin: 106 15:51:20 -1857.215777 0.0374 MDMin: 107 15:51:20 -1857.215779 0.0392 MDMin: 108 15:51:20 -1857.215780 0.0457 MDMin: 109 15:51:20 -1857.215781 0.0346 MDMin: 110 15:51:22 -1857.215782 0.0340 MDMin: 111 15:51:23 -1857.215783 0.0333 MDMin: 112 15:51:24 -1857.215784 0.0341 MDMin: 113 15:51:25 -1857.215785 0.0485 MDMin: 114 15:51:26 -1857.215786 0.0318 MDMin: 115 15:51:27 -1857.215776 0.0563 MDMin: 116 15:51:28 -1857.215732 0.0545 MDMin: 117 15:51:28 -1857.215657 0.0509 MDMin: 118 15:51:29 -1857.215563 0.0450 MDMin: 119 15:51:30 -1857.215466 0.0379 MDMin: 120 15:51:30 -1857.215388 0.0469 MDMin: 121 15:51:31 -1857.215356 0.1772 MDMin: 122 15:51:32 -1857.215355 0.0634 MDMin: 123 15:51:34 -1857.215355 0.0741 MDMin: 124 15:51:35 -1857.215357 0.0266 MDMin: 125 15:51:36 -1857.215363 0.0238 MDMin: 126 15:51:37 -1857.215374 0.0283 MDMin: 127 15:51:38 -1857.215393 0.0501 MDMin: 128 15:51:39 -1857.215414 0.0773 MDMin: 129 15:51:40 -1857.215428 0.0436 MDMin: 130 15:51:41 -1857.215445 0.0332 MDMin: 131 15:51:42 -1857.215468 0.0392 MDMin: 132 15:51:43 -1857.215498 0.0496 MDMin: 133 15:51:44 -1857.215532 0.0767 MDMin: 134 15:51:45 -1857.215561 0.0823 MDMin: 135 15:51:45 -1857.215585 0.0737 MDMin: 136 15:51:46 -1857.215613 0.0830 MDMin: 137 15:51:48 -1857.215647 0.0947 MDMin: 138 15:51:50 -1857.215686 0.1079 MDMin: 139 15:51:52 -1857.215723 0.1206 MDMin: 140 15:51:53 -1857.215755 0.1312 MDMin: 141 15:51:55 -1857.215787 0.1407 MDMin: 142 15:51:56 -1857.215822 0.1505 MDMin: 143 15:51:58 -1857.215863 0.1597 MDMin: 144 15:51:59 -1857.215903 0.1666 MDMin: 145 15:51:59 -1857.215940 0.1705 MDMin: 146 15:52:00 -1857.215974 0.1721 MDMin: 147 15:52:02 -1857.216011 0.1718 MDMin: 148 15:52:03 -1857.216051 0.1693 MDMin: 149 15:52:04 -1857.216092 0.1646 MDMin: 150 15:52:05 -1857.216130 0.1590 MDMin: 151 15:52:06 -1857.216165 0.1529 MDMin: 152 15:52:07 -1857.216202 0.1456 MDMin: 153 15:52:07 -1857.216243 0.1369 MDMin: 154 15:52:08 -1857.216284 0.1280 MDMin: 155 15:52:09 -1857.216321 0.1203 MDMin: 156 15:52:10 -1857.216355 0.1132 MDMin: 157 15:52:12 -1857.216393 0.1059 MDMin: 158 15:52:13 -1857.216434 0.0984 MDMin: 159 15:52:13 -1857.216474 0.0923 MDMin: 160 15:52:15 -1857.216510 0.0858 MDMin: 161 15:52:15 -1857.216544 0.0808 MDMin: 162 15:52:16 -1857.216582 0.0757 MDMin: 163 15:52:17 -1857.216623 0.0751 MDMin: 164 15:52:18 -1857.216663 0.0814 MDMin: 165 15:52:19 -1857.216697 0.0702 MDMin: 166 15:52:21 -1857.216731 0.0587 MDMin: 167 15:52:22 -1857.216768 0.0606 MDMin: 168 15:52:23 -1857.216808 0.0674 MDMin: 169 15:52:24 -1857.216846 0.0764 MDMin: 170 15:52:25 -1857.216880 0.0668 MDMin: 171 15:52:26 -1857.216913 0.0687 MDMin: 172 15:52:27 -1857.216949 0.0709 MDMin: 173 15:52:28 -1857.216987 0.0732 MDMin: 174 15:52:29 -1857.217025 0.0754 MDMin: 175 15:52:30 -1857.217058 0.0773 MDMin: 176 15:52:31 -1857.217089 0.0790 MDMin: 177 15:52:31 -1857.217123 0.0808 MDMin: 178 15:52:32 -1857.217159 0.0825 MDMin: 179 15:52:33 -1857.217195 0.0839 MDMin: 180 15:52:34 -1857.217227 0.0849 MDMin: 181 15:52:35 -1857.217257 0.0857 MDMin: 182 15:52:36 -1857.217289 0.0861 MDMin: 183 15:52:37 -1857.217323 0.0863 MDMin: 184 15:52:38 -1857.217357 0.0860 MDMin: 185 15:52:39 -1857.217388 0.0855 MDMin: 186 15:52:39 -1857.217416 0.0847 MDMin: 187 15:52:41 -1857.217446 0.0835 MDMin: 188 15:52:42 -1857.217478 0.0820 MDMin: 189 15:52:43 -1857.217510 0.0803 MDMin: 190 15:52:44 -1857.217540 0.0786 MDMin: 191 15:52:45 -1857.217566 0.0769 MDMin: 192 15:52:45 -1857.217595 0.0750 MDMin: 193 15:52:47 -1857.217625 0.0730 MDMin: 194 15:52:48 -1857.217656 0.0710 MDMin: 195 15:52:49 -1857.217684 0.0693 MDMin: 196 15:52:50 -1857.217710 0.0677 MDMin: 197 15:52:51 -1857.217736 0.0663 MDMin: 198 15:52:52 -1857.217765 0.0649 MDMin: 199 15:52:53 -1857.217794 0.0636 MDMin: 200 15:52:54 -1857.217710 0.0591 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1857.310079 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6839442496184347 Migration Energy: 0.11485780136649737 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 15:52:58 -3216.589779 0.5096 MDMin: 1 15:53:00 -3216.640365 0.4439 MDMin: 2 15:53:01 -3216.719392 0.3235 MDMin: 3 15:53:02 -3216.773624 0.4527 MDMin: 4 15:53:03 -3216.799320 0.3448 MDMin: 5 15:53:04 -3216.805836 0.2307 MDMin: 6 15:53:05 -3216.809521 0.1468 MDMin: 7 15:53:06 -3216.810991 0.0707 MDMin: 8 15:53:08 -3216.812163 0.0579 MDMin: 9 15:53:09 -3216.813187 0.0341 MDMin: 10 15:53:10 -3216.814016 0.0303 MDMin: 11 15:53:11 -3216.814606 0.0274 MDMin: 12 15:53:12 -3216.815034 0.0253 MDMin: 13 15:53:13 -3216.815411 0.0233 MDMin: 14 15:53:14 -3216.815766 0.0213 MDMin: 15 15:53:16 -3216.816077 0.0194 MDMin: 16 15:53:17 -3216.816307 0.0179 MDMin: 17 15:53:18 -3216.816460 0.0168 MDMin: 18 15:53:19 -3216.816590 0.0157 MDMin: 19 15:53:19 -3216.816722 0.0145 MDMin: 20 15:53:21 -3216.816849 0.0164 MDMin: 21 15:53:22 -3216.816958 0.0202 MDMin: 22 15:53:23 -3216.817033 0.0244 MDMin: 23 15:53:25 -3216.817084 0.0280 MDMin: 24 15:53:26 -3216.817130 0.0321 MDMin: 25 15:53:27 -3216.817178 0.0373 MDMin: 26 15:53:29 -3216.817225 0.0438 MDMin: 27 15:53:30 -3216.817266 0.0517 MDMin: 28 15:53:31 -3216.817299 0.0605 MDMin: 29 15:53:32 -3216.817323 0.0695 MDMin: 30 15:53:34 -3216.817341 0.0787 MDMin: 31 15:53:35 -3216.817357 0.0893 MDMin: 32 15:53:36 -3216.817372 0.1021 MDMin: 33 15:53:38 -3216.817386 0.1174 MDMin: 34 15:53:39 -3216.817398 0.1342 MDMin: 35 15:53:40 -3216.817409 0.1498 MDMin: 36 15:53:42 -3216.817418 0.1606 MDMin: 37 15:53:43 -3216.817425 0.1643 MDMin: 38 15:53:45 -3216.817430 0.1616 MDMin: 39 15:53:46 -3216.817434 0.1537 MDMin: 40 15:53:48 -3216.817438 0.1408 MDMin: 41 15:53:50 -3216.817442 0.1244 MDMin: 42 15:53:51 -3216.817445 0.1078 MDMin: 43 15:53:53 -3216.817448 0.0944 MDMin: 44 15:53:54 -3216.817449 0.0843 MDMin: 45 15:53:56 -3216.817451 0.0751 MDMin: 46 15:53:57 -3216.817453 0.0660 MDMin: 47 15:53:58 -3216.817454 0.0589 MDMin: 48 15:53:59 -3216.817455 0.0621 MDMin: 49 15:54:00 -3216.817456 0.0648 MDMin: 50 15:54:01 -3216.817456 0.0672 MDMin: 51 15:54:02 -3216.817457 0.0696 MDMin: 52 15:54:04 -3216.817457 0.0721 MDMin: 53 15:54:05 -3216.817457 0.0744 MDMin: 54 15:54:06 -3216.817457 0.0763 MDMin: 55 15:54:07 -3216.817457 0.0772 MDMin: 56 15:54:09 -3216.817457 0.0774 MDMin: 57 15:54:11 -3216.817457 0.0770 MDMin: 58 15:54:13 -3216.817457 0.0758 MDMin: 59 15:54:15 -3216.817457 0.0737 MDMin: 60 15:54:16 -3216.817456 0.0706 MDMin: 61 15:54:16 -3216.817456 0.0671 MDMin: 62 15:54:17 -3216.817456 0.0640 MDMin: 63 15:54:17 -3216.817455 0.0612 MDMin: 64 15:54:17 -3216.817455 0.0583 MDMin: 65 15:54:18 -3216.817455 0.0549 MDMin: 66 15:54:18 -3216.817454 0.0515 MDMin: 67 15:54:19 -3216.817454 0.0485 MDMin: 68 15:54:20 -3216.817453 0.0471 MDMin: 69 15:54:21 -3216.817453 0.0462 MDMin: 70 15:54:22 -3216.817453 0.0455 MDMin: 71 15:54:24 -3216.817452 0.0449 MDMin: 72 15:54:25 -3216.817452 0.0446 MDMin: 73 15:54:26 -3216.817451 0.0446 MDMin: 74 15:54:27 -3216.817451 0.0449 MDMin: 75 15:54:28 -3216.817451 0.0453 MDMin: 76 15:54:29 -3216.817450 0.0458 MDMin: 77 15:54:31 -3216.817450 0.0464 MDMin: 78 15:54:32 -3216.817450 0.0472 MDMin: 79 15:54:33 -3216.817418 0.0466 MDMin: 80 15:54:33 -3216.817369 0.0418 MDMin: 81 15:54:34 -3216.817301 0.0373 MDMin: 82 15:54:36 -3216.817228 0.0313 MDMin: 83 15:54:37 -3216.817169 0.0236 MDMin: 84 15:54:38 -3216.817147 0.0230 MDMin: 85 15:54:39 -3216.817184 0.0230 MDMin: 86 15:54:40 -3216.817279 0.0224 MDMin: 87 15:54:41 -3216.817363 0.0310 MDMin: 88 15:54:42 -3216.817386 0.0341 MDMin: 89 15:54:43 -3216.817430 0.0404 MDMin: 90 15:54:44 -3216.817476 0.0607 MDMin: 91 15:54:45 -3216.817477 0.0603 MDMin: 92 15:54:47 -3216.817480 0.0590 MDMin: 93 15:54:48 -3216.817486 0.0568 MDMin: 94 15:54:49 -3216.817494 0.0540 MDMin: 95 15:54:49 -3216.817505 0.0508 MDMin: 96 15:54:50 -3216.817521 0.0474 MDMin: 97 15:54:52 -3216.817541 0.0451 MDMin: 98 15:54:54 -3216.817564 0.0451 MDMin: 99 15:54:54 -3216.817581 0.0464 MDMin: 100 15:54:56 -3216.817584 0.0466 MDMin: 101 15:54:57 -3216.817589 0.0469 MDMin: 102 15:54:58 -3216.817595 0.0473 MDMin: 103 15:54:59 -3216.817603 0.0475 MDMin: 104 15:55:00 -3216.817612 0.0476 MDMin: 105 15:55:01 -3216.817622 0.0472 MDMin: 106 15:55:03 -3216.817632 0.0527 MDMin: 107 15:55:04 -3216.817642 0.0587 MDMin: 108 15:55:04 -3216.817649 0.0634 MDMin: 109 15:55:06 -3216.817654 0.0675 MDMin: 110 15:55:06 -3216.817660 0.0722 MDMin: 111 15:55:07 -3216.817668 0.0781 MDMin: 112 15:55:09 -3216.817676 0.0849 MDMin: 113 15:55:10 -3216.817685 0.0920 MDMin: 114 15:55:12 -3216.817694 0.0984 MDMin: 115 15:55:12 -3216.817701 0.1028 MDMin: 116 15:55:14 -3216.817707 0.1052 MDMin: 117 15:55:15 -3216.817713 0.1065 MDMin: 118 15:55:16 -3216.817719 0.1067 MDMin: 119 15:55:17 -3216.817726 0.1054 MDMin: 120 15:55:18 -3216.817732 0.3484 MDMin: 121 15:55:19 -3216.817736 0.1024 MDMin: 122 15:55:21 -3216.817740 0.1004 MDMin: 123 15:55:23 -3216.817746 0.0969 MDMin: 124 15:55:24 -3216.817754 0.0920 MDMin: 125 15:55:25 -3216.817763 0.0862 MDMin: 126 15:55:26 -3216.817774 0.0806 MDMin: 127 15:55:27 -3216.817785 0.0759 MDMin: 128 15:55:29 -3216.817790 0.0738 MDMin: 129 15:55:30 -3216.817793 0.0730 MDMin: 130 15:55:32 -3216.817796 0.0716 MDMin: 131 15:55:34 -3216.817802 0.0696 MDMin: 132 15:55:35 -3216.817808 0.0669 MDMin: 133 15:55:37 -3216.817816 0.0633 MDMin: 134 15:55:38 -3216.817825 0.0585 MDMin: 135 15:55:39 -3216.817833 0.0533 MDMin: 136 15:55:40 -3216.817836 0.0512 MDMin: 137 15:55:42 -3216.817839 0.0493 MDMin: 138 15:55:44 -3216.817843 0.0466 MDMin: 139 15:55:44 -3216.817848 0.0430 MDMin: 140 15:55:45 -3216.817855 0.0385 MDMin: 141 15:55:47 -3216.817862 0.0342 MDMin: 142 15:55:48 -3216.817870 0.0344 MDMin: 143 15:55:49 -3216.817873 0.0344 MDMin: 144 15:55:50 -3216.817875 0.0344 MDMin: 145 15:55:52 -3216.817694 0.0618 MDMin: 146 15:55:54 -3216.817598 0.0602 MDMin: 147 15:55:55 -3216.817452 0.0577 MDMin: 148 15:55:56 -3216.817284 0.0546 MDMin: 149 15:55:57 -3216.817128 0.0512 MDMin: 150 15:55:58 -3216.817030 0.0474 MDMin: 151 15:55:59 -3216.817033 0.0433 MDMin: 152 15:56:00 -3216.817162 0.0391 MDMin: 153 15:56:01 -3216.817406 0.0351 MDMin: 154 15:56:02 -3216.817667 0.0321 MDMin: 155 15:56:03 -3216.817762 0.0322 MDMin: 156 15:56:04 -3216.817822 0.0363 MDMin: 157 15:56:05 -3216.817910 0.0431 MDMin: 158 15:56:06 -3216.818024 0.0533 MDMin: 159 15:56:07 -3216.818115 0.0784 MDMin: 160 15:56:08 -3216.818120 0.0775 MDMin: 161 15:56:10 -3216.818135 0.0749 MDMin: 162 15:56:11 -3216.818161 0.0706 MDMin: 163 15:56:13 -3216.818196 0.0649 MDMin: 164 15:56:14 -3216.818242 0.0584 MDMin: 165 15:56:15 -3216.818304 0.0511 MDMin: 166 15:56:16 -3216.818384 0.0426 MDMin: 167 15:56:18 -3216.818475 0.0331 MDMin: 168 15:56:19 -3216.818570 0.0384 MDMin: 169 15:56:20 -3216.818649 0.0440 MDMin: 170 15:56:22 -3216.818664 0.0452 MDMin: 171 15:56:23 -3216.818675 0.0462 MDMin: 172 15:56:24 -3216.818691 0.0476 MDMin: 173 15:56:26 -3216.818712 0.0496 MDMin: 174 15:56:27 -3216.818737 0.0521 MDMin: 175 15:56:28 -3216.818766 0.0552 MDMin: 176 15:56:29 -3216.818798 0.0586 MDMin: 177 15:56:30 -3216.818833 0.0620 MDMin: 178 15:56:32 -3216.818868 0.0647 MDMin: 179 15:56:33 -3216.818902 0.0657 MDMin: 180 15:56:34 -3216.818922 0.0653 MDMin: 181 15:56:35 -3216.818927 0.0650 MDMin: 182 15:56:36 -3216.818938 0.0643 MDMin: 183 15:56:37 -3216.818951 0.0629 MDMin: 184 15:56:38 -3216.818969 0.0605 MDMin: 185 15:56:39 -3216.818989 0.0568 MDMin: 186 15:56:40 -3216.819012 0.0520 MDMin: 187 15:56:41 -3216.819032 0.0476 MDMin: 188 15:56:43 -3216.819041 0.0457 MDMin: 189 15:56:44 -3216.819050 0.0440 MDMin: 190 15:56:46 -3216.819061 0.0418 MDMin: 191 15:56:47 -3216.819074 0.0393 MDMin: 192 15:56:48 -3216.819090 0.0367 MDMin: 193 15:56:49 -3216.819108 0.0343 MDMin: 194 15:56:50 -3216.819124 0.0327 MDMin: 195 15:56:51 -3216.819133 0.0320 MDMin: 196 15:56:53 -3216.819139 0.0316 MDMin: 197 15:56:54 -3216.819146 0.0312 MDMin: 198 15:56:55 -3216.819156 0.0308 MDMin: 199 15:56:56 -3216.819168 0.1573 MDMin: 200 15:56:57 -3216.819172 0.3456 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3216.818167 Iterations: 18 Function evaluations: 36 Formation Energy: 2.6800299927417655 Migration Energy: 0.20834081537395832 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:57:04 -5114.052296 0.5111 MDMin: 1 15:57:05 -5114.103054 0.4450 MDMin: 2 15:57:06 -5114.182272 0.4854 MDMin: 3 15:57:08 -5114.236030 0.2040 MDMin: 4 15:57:09 -5114.261811 0.2499 MDMin: 5 15:57:11 -5114.270337 0.2600 MDMin: 6 15:57:12 -5114.271616 0.1831 MDMin: 7 15:57:13 -5114.273466 0.1145 MDMin: 8 15:57:14 -5114.274722 0.1538 MDMin: 9 15:57:15 -5114.275449 0.1839 MDMin: 10 15:57:17 -5114.275828 0.0443 MDMin: 11 15:57:19 -5114.276298 0.0502 MDMin: 12 15:57:21 -5114.276857 0.0669 MDMin: 13 15:57:21 -5114.277367 0.1519 MDMin: 14 15:57:23 -5114.277608 0.1007 MDMin: 15 15:57:24 -5114.277744 0.0245 MDMin: 16 15:57:26 -5114.277964 0.0232 MDMin: 17 15:57:27 -5114.278248 0.0215 MDMin: 18 15:57:28 -5114.278560 0.0517 MDMin: 19 15:57:29 -5114.278808 0.1646 MDMin: 20 15:57:30 -5114.278857 0.0172 MDMin: 21 15:57:31 -5114.278953 0.0164 MDMin: 22 15:57:32 -5114.279078 0.0192 MDMin: 23 15:57:34 -5114.279215 0.0527 MDMin: 24 15:57:35 -5114.279311 0.1158 MDMin: 25 15:57:36 -5114.279334 0.0185 MDMin: 26 15:57:37 -5114.279385 0.0203 MDMin: 27 15:57:38 -5114.279448 0.0313 MDMin: 28 15:57:39 -5114.279508 0.0599 MDMin: 29 15:57:40 -5114.279545 0.0558 MDMin: 30 15:57:41 -5114.279568 0.0320 MDMin: 31 15:57:42 -5114.279599 0.0349 MDMin: 32 15:57:44 -5114.279639 0.0391 MDMin: 33 15:57:46 -5114.279682 0.0484 MDMin: 34 15:57:48 -5114.279713 0.0736 MDMin: 35 15:57:50 -5114.279730 0.0521 MDMin: 36 15:57:51 -5114.279749 0.0559 MDMin: 37 15:57:52 -5114.279773 0.0614 MDMin: 38 15:57:54 -5114.279800 0.0686 MDMin: 39 15:57:55 -5114.279822 0.0767 MDMin: 40 15:57:57 -5114.279837 0.0817 MDMin: 41 15:57:58 -5114.279849 0.0872 MDMin: 42 15:57:59 -5114.279864 0.0946 MDMin: 43 15:58:00 -5114.279881 0.1044 MDMin: 44 15:58:01 -5114.279898 0.1152 MDMin: 45 15:58:02 -5114.279910 0.1245 MDMin: 46 15:58:03 -5114.279920 0.1318 MDMin: 47 15:58:04 -5114.279930 0.1396 MDMin: 48 15:58:06 -5114.279941 0.1482 MDMin: 49 15:58:08 -5114.279953 0.1563 MDMin: 50 15:58:09 -5114.279962 0.1616 MDMin: 51 15:58:10 -5114.279970 0.1643 MDMin: 52 15:58:11 -5114.279977 0.1654 MDMin: 53 15:58:13 -5114.279985 0.1645 MDMin: 54 15:58:14 -5114.279994 0.1606 MDMin: 55 15:58:15 -5114.280001 0.1548 MDMin: 56 15:58:16 -5114.280007 0.1488 MDMin: 57 15:58:17 -5114.280012 0.1418 MDMin: 58 15:58:18 -5114.280019 0.1325 MDMin: 59 15:58:19 -5114.280025 0.1220 MDMin: 60 15:58:21 -5114.280031 0.1134 MDMin: 61 15:58:22 -5114.280035 0.1069 MDMin: 62 15:58:23 -5114.280040 0.0996 MDMin: 63 15:58:24 -5114.280045 0.0912 MDMin: 64 15:58:26 -5114.280051 0.0833 MDMin: 65 15:58:27 -5114.280055 0.0777 MDMin: 66 15:58:27 -5114.280058 0.0734 MDMin: 67 15:58:28 -5114.280062 0.0685 MDMin: 68 15:58:29 -5114.280066 0.0630 MDMin: 69 15:58:30 -5114.280071 0.0656 MDMin: 70 15:58:31 -5114.280074 0.0610 MDMin: 71 15:58:32 -5114.280077 0.0622 MDMin: 72 15:58:34 -5114.280080 0.0638 MDMin: 73 15:58:34 -5114.280084 0.0657 MDMin: 74 15:58:35 -5114.280087 0.0675 MDMin: 75 15:58:35 -5114.280090 0.0689 MDMin: 76 15:58:36 -5114.280092 0.0701 MDMin: 77 15:58:36 -5114.280095 0.0714 MDMin: 78 15:58:38 -5114.280098 0.0728 MDMin: 79 15:58:39 -5114.280102 0.0741 MDMin: 80 15:58:40 -5114.280104 0.0749 MDMin: 81 15:58:41 -5114.280106 0.0754 MDMin: 82 15:58:42 -5114.280108 0.0759 MDMin: 83 15:58:43 -5114.280111 0.0761 MDMin: 84 15:58:45 -5114.280114 0.0760 MDMin: 85 15:58:46 -5114.280116 0.0756 MDMin: 86 15:58:47 -5114.280117 0.0752 MDMin: 87 15:58:47 -5114.280119 0.0744 MDMin: 88 15:58:49 -5114.280122 0.0731 MDMin: 89 15:58:50 -5114.280124 0.0714 MDMin: 90 15:58:51 -5114.280126 0.0698 MDMin: 91 15:58:53 -5114.280128 0.0686 MDMin: 92 15:58:54 -5114.280129 0.0670 MDMin: 93 15:58:55 -5114.280132 0.0646 MDMin: 94 15:58:56 -5114.280134 0.0619 MDMin: 95 15:58:57 -5114.280136 0.0599 MDMin: 96 15:58:58 -5114.280137 0.0586 MDMin: 97 15:58:59 -5114.280139 0.0569 MDMin: 98 15:59:00 -5114.280141 0.0546 MDMin: 99 15:59:02 -5114.280143 0.0524 MDMin: 100 15:59:03 -5114.280145 0.0692 MDMin: 101 15:59:04 -5114.280146 0.0494 MDMin: 102 15:59:06 -5114.280148 0.0485 MDMin: 103 15:59:07 -5114.280149 0.0475 MDMin: 104 15:59:08 -5114.280152 0.0465 MDMin: 105 15:59:09 -5114.280154 0.0740 MDMin: 106 15:59:09 -5114.280155 0.0455 MDMin: 107 15:59:10 -5114.280156 0.0453 MDMin: 108 15:59:11 -5114.280158 0.0451 MDMin: 109 15:59:13 -5114.280160 0.0449 MDMin: 110 15:59:13 -5114.280162 0.0666 MDMin: 111 15:59:14 -5114.280163 0.0587 MDMin: 112 15:59:15 -5114.280164 0.0451 MDMin: 113 15:59:15 -5114.280166 0.0454 MDMin: 114 15:59:16 -5114.280168 0.0457 MDMin: 115 15:59:17 -5114.280063 0.0568 MDMin: 116 15:59:18 -5114.280012 0.0502 MDMin: 117 15:59:18 -5114.279933 0.0449 MDMin: 118 15:59:19 -5114.279836 0.0382 MDMin: 119 15:59:20 -5114.279741 0.0825 MDMin: 120 15:59:20 -5114.279690 0.1474 MDMin: 121 15:59:21 -5114.279681 0.0640 MDMin: 122 15:59:22 -5114.279661 0.0495 MDMin: 123 15:59:23 -5114.279646 0.0416 MDMin: 124 15:59:24 -5114.279636 0.0409 MDMin: 125 15:59:24 -5114.279631 0.0509 MDMin: 126 15:59:25 -5114.279632 0.0537 MDMin: 127 15:59:26 -5114.279637 0.0458 MDMin: 128 15:59:27 -5114.279645 0.0357 MDMin: 129 15:59:28 -5114.279659 0.0400 MDMin: 130 15:59:29 -5114.279678 0.0477 MDMin: 131 15:59:29 -5114.279700 0.0565 MDMin: 132 15:59:30 -5114.279722 0.0509 MDMin: 133 15:59:31 -5114.279747 0.0464 MDMin: 134 15:59:31 -5114.279776 0.0458 MDMin: 135 15:59:32 -5114.279809 0.0556 MDMin: 136 15:59:33 -5114.279846 0.0663 MDMin: 137 15:59:33 -5114.279882 0.0711 MDMin: 138 15:59:34 -5114.279918 0.0741 MDMin: 139 15:59:35 -5114.279955 0.0841 MDMin: 140 15:59:36 -5114.279996 0.0952 MDMin: 141 15:59:37 -5114.280040 0.1071 MDMin: 142 15:59:38 -5114.280084 0.1189 MDMin: 143 15:59:39 -5114.280127 0.1300 MDMin: 144 15:59:40 -5114.280170 0.1404 MDMin: 145 15:59:41 -5114.280214 0.1500 MDMin: 146 15:59:42 -5114.280261 0.1584 MDMin: 147 15:59:43 -5114.280308 0.1648 MDMin: 148 15:59:43 -5114.280354 0.1688 MDMin: 149 15:59:44 -5114.280399 0.1705 MDMin: 150 15:59:45 -5114.280444 0.1700 MDMin: 151 15:59:46 -5114.280491 0.1674 MDMin: 152 15:59:47 -5114.280538 0.1630 MDMin: 153 15:59:47 -5114.280584 0.1573 MDMin: 154 15:59:48 -5114.280628 0.1508 MDMin: 155 15:59:49 -5114.280674 0.1434 MDMin: 156 15:59:50 -5114.280720 0.1353 MDMin: 157 15:59:51 -5114.280767 0.1270 MDMin: 158 15:59:51 -5114.280811 0.1192 MDMin: 159 15:59:52 -5114.280855 0.1118 MDMin: 160 15:59:53 -5114.280900 0.1046 MDMin: 161 15:59:54 -5114.280945 0.0977 MDMin: 162 15:59:54 -5114.280990 0.0914 MDMin: 163 15:59:55 -5114.281034 0.0856 MDMin: 164 15:59:56 -5114.281076 0.0804 MDMin: 165 15:59:57 -5114.281120 0.0754 MDMin: 166 15:59:58 -5114.281164 0.0739 MDMin: 167 15:59:59 -5114.281208 0.0742 MDMin: 168 16:00:00 -5114.281250 0.0705 MDMin: 169 16:00:01 -5114.281291 0.0658 MDMin: 170 16:00:01 -5114.281333 0.0659 MDMin: 171 16:00:02 -5114.281376 0.0682 MDMin: 172 16:00:03 -5114.281417 0.0705 MDMin: 173 16:00:04 -5114.281458 0.0727 MDMin: 174 16:00:05 -5114.281497 0.0750 MDMin: 175 16:00:06 -5114.281537 0.0773 MDMin: 176 16:00:07 -5114.281578 0.0795 MDMin: 177 16:00:07 -5114.281618 0.0817 MDMin: 178 16:00:08 -5114.281657 0.0837 MDMin: 179 16:00:09 -5114.281694 0.0855 MDMin: 180 16:00:10 -5114.281732 0.0871 MDMin: 181 16:00:11 -5114.281771 0.0885 MDMin: 182 16:00:12 -5114.281809 0.0895 MDMin: 183 16:00:13 -5114.281845 0.0902 MDMin: 184 16:00:14 -5114.281880 0.0906 MDMin: 185 16:00:14 -5114.281916 0.0906 MDMin: 186 16:00:15 -5114.281952 0.0902 MDMin: 187 16:00:15 -5114.281988 0.0894 MDMin: 188 16:00:16 -5114.282022 0.0884 MDMin: 189 16:00:17 -5114.282055 0.0871 MDMin: 190 16:00:18 -5114.282088 0.0856 MDMin: 191 16:00:19 -5114.282122 0.0838 MDMin: 192 16:00:19 -5114.282155 0.0820 MDMin: 193 16:00:20 -5114.282188 0.0801 MDMin: 194 16:00:21 -5114.282219 0.0782 MDMin: 195 16:00:22 -5114.282250 0.0764 MDMin: 196 16:00:23 -5114.282282 0.0746 MDMin: 197 16:00:23 -5114.282314 0.0729 MDMin: 198 16:00:24 -5114.282344 0.0714 MDMin: 199 16:00:24 -5114.282374 0.0701 MDMin: 200 16:00:25 -5114.282404 0.0689 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5114.375464 Iterations: 15 Function evaluations: 30 Formation Energy: 2.6779766354766252 Migration Energy: 0.11356222532504034 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.11485780136649737, 2.6839442496184347] [6, 0.20834081537395832, 2.6800299927417655] [7, 0.11356222532504034, 2.6779766354766252] [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: [0.11485780136649737, 0.20834081537395832] Fitting Results: (array([ 0.33675155, -27.73671844]), 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: [0.20834081537395832, 0.11356222532504034] Fitting Results: (array([-4.76360066e-02, 5.52909935e+01]), 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: [0.11485780136649737, 0.20834081537395832, 0.11356222532504034] Fitting Results: (array([ 0.16443154, -3.63676326]), array([0.0057309]), 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: [2.6839442496184347, 2.6800299927417655] Fitting Results: (array([2.67465327, 1.16137292]), 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: [2.6800299927417655, 2.6779766354766252] Fitting Results: (array([2.67448431, 1.19786719]), 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: [2.6839442496184347, 2.6800299927417655, 2.6779766354766252] Fitting Results: (array([2.67457752, 1.17196589]), array([1.10720007e-09]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [-0.04763600656918242, 0.2120675477254052] Vacancy Formation Energy: [2.674484311309142, 9.321285820451664e-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" -0.04763600656918242 "source-unit" "eV" "source-std-uncert-value" 0.2120675477254052 } "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" 3.3024269565939903 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } } { "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" 2.674484311309142 "source-unit" "eV" "source-std-uncert-value" 9.321285820451664e-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" 3.3024269565939903 "source-unit" "angstrom" } "host-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "host-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } "reservoir-cohesive-potential-energy" { "source-value" -14.940633584868408 "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" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.3024269565939903 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.3024269565939903 "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" [ "Nb" ] } } ]