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: W EAM_Dynamo_ZhouJohnsonWadley_2004_CuAgAuNiPdPtAlPbFeMoTaWMgCoTiZr__MO_870117231765_000 bcc [3.1648494601249704] 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 16:21:29 -2174.938179 1.561524 MDMin: 1 16:21:30 -2175.324053 1.109469 MDMin: 2 16:21:31 -2175.715922 0.380889 MDMin: 3 16:21:32 -2175.731075 0.418272 MDMin: 4 16:21:33 -2175.757660 0.198002 MDMin: 5 16:21:34 -2175.756950 0.215732 MDMin: 6 16:21:35 -2175.765071 0.100728 MDMin: 7 16:21:36 -2175.764986 0.121935 MDMin: 8 16:21:37 -2175.767546 0.057627 MDMin: 9 16:21:39 -2175.767744 0.071960 MDMin: 10 16:21:40 -2175.768568 0.037014 MDMin: 11 16:21:41 -2175.768776 0.040974 MDMin: 12 16:21:41 -2175.769035 0.022152 MDMin: 13 16:21:42 -2175.769184 0.022715 MDMin: 14 16:21:43 -2175.769267 0.013283 MDMin: 15 16:21:44 -2175.769359 0.014854 MDMin: 16 16:21:44 -2175.769408 0.010585 MDMin: 17 16:21:45 -2175.769447 0.010894 MDMin: 18 16:21:46 -2175.769480 0.013738 MDMin: 19 16:21:47 -2175.769497 0.013525 MDMin: 20 16:21:47 -2175.769506 0.012659 MDMin: 21 16:21:48 -2175.769515 0.013210 MDMin: 22 16:21:48 -2175.769524 0.013978 MDMin: 23 16:21:49 -2175.769529 0.014667 MDMin: 24 16:21:49 -2175.769532 0.015215 MDMin: 25 16:21:50 -2175.769536 0.015936 MDMin: 26 16:21:50 -2175.769539 0.016925 MDMin: 27 16:21:51 -2175.769540 0.017805 MDMin: 28 16:21:52 -2175.769541 0.018499 MDMin: 29 16:21:52 -2175.769541 0.019364 MDMin: 30 16:21:53 -2175.769541 0.023142 MDMin: 31 16:21:54 -2175.769541 0.027655 MDMin: 32 16:21:54 -2175.769540 0.031957 MDMin: 33 16:21:55 -2175.769539 0.037472 MDMin: 34 16:21:56 -2175.769538 0.045753 MDMin: 35 16:21:57 -2175.769536 0.055491 MDMin: 36 16:21:58 -2175.769535 0.065062 MDMin: 37 16:21:58 -2175.769533 0.075944 MDMin: 38 16:21:59 -2175.769531 0.090660 MDMin: 39 16:21:59 -2175.769529 0.108058 MDMin: 40 16:22:00 -2175.769527 0.125292 MDMin: 41 16:22:01 -2175.769525 0.143008 MDMin: 42 16:22:01 -2175.769523 0.163840 MDMin: 43 16:22:02 -2175.769521 0.186654 MDMin: 44 16:22:03 -2175.769519 0.207618 MDMin: 45 16:22:03 -2175.769517 0.226053 MDMin: 46 16:22:04 -2175.769514 0.243291 MDMin: 47 16:22:05 -2175.769512 0.257786 MDMin: 48 16:22:05 -2175.769510 0.266776 MDMin: 49 16:22:05 -2175.769508 0.270341 MDMin: 50 16:22:06 -2175.769506 0.269002 MDMin: 51 16:22:06 -2175.769503 0.262186 MDMin: 52 16:22:07 -2175.769501 0.251216 MDMin: 53 16:22:07 -2175.769499 0.238088 MDMin: 54 16:22:08 -2175.769497 0.222190 MDMin: 55 16:22:09 -2175.769495 0.203613 MDMin: 56 16:22:09 -2175.769492 0.185641 MDMin: 57 16:22:10 -2175.769490 0.169404 MDMin: 58 16:22:10 -2175.769488 0.152693 MDMin: 59 16:22:11 -2175.769486 0.135602 MDMin: 60 16:22:12 -2175.769484 0.121003 MDMin: 61 16:22:12 -2175.769482 0.108826 MDMin: 62 16:22:13 -2175.769479 0.096707 MDMin: 63 16:22:13 -2175.769477 0.084826 MDMin: 64 16:22:14 -2175.769475 0.075213 MDMin: 65 16:22:15 -2175.769473 0.067422 MDMin: 66 16:22:16 -2175.769471 0.059641 MDMin: 67 16:22:17 -2175.769468 0.052102 MDMin: 68 16:22:17 -2175.769466 0.046185 MDMin: 69 16:22:18 -2175.769464 0.041444 MDMin: 70 16:22:19 -2175.769462 0.036610 MDMin: 71 16:22:19 -2175.769460 0.031932 MDMin: 72 16:22:20 -2175.769458 0.028355 MDMin: 73 16:22:21 -2175.769456 0.025502 MDMin: 74 16:22:21 -2175.769454 0.022497 MDMin: 75 16:22:22 -2175.769452 0.019587 MDMin: 76 16:22:22 -2175.769359 0.147796 MDMin: 77 16:22:23 -2175.769246 0.150526 MDMin: 78 16:22:23 -2175.769071 0.151499 MDMin: 79 16:22:24 -2175.768945 0.149215 MDMin: 80 16:22:25 -2175.768877 0.146658 MDMin: 81 16:22:25 -2175.768785 0.141721 MDMin: 82 16:22:26 -2175.768645 0.130793 MDMin: 83 16:22:26 -2175.768537 0.120431 MDMin: 84 16:22:27 -2175.768478 0.114192 MDMin: 85 16:22:28 -2175.768408 0.106437 MDMin: 86 16:22:28 -2175.768299 0.093244 MDMin: 87 16:22:29 -2175.768206 0.081848 MDMin: 88 16:22:29 -2175.768153 0.077264 MDMin: 89 16:22:30 -2175.768103 0.084611 MDMin: 90 16:22:31 -2175.768023 0.098005 MDMin: 91 16:22:31 -2175.767945 0.114023 MDMin: 92 16:22:32 -2175.767897 0.125700 MDMin: 93 16:22:33 -2175.767861 0.135681 MDMin: 94 16:22:33 -2175.767808 0.152201 MDMin: 95 16:22:34 -2175.767750 0.173065 MDMin: 96 16:22:34 -2175.767711 0.188848 MDMin: 97 16:22:35 -2175.767685 0.200758 MDMin: 98 16:22:35 -2175.767651 0.216344 MDMin: 99 16:22:36 -2175.767613 0.233832 MDMin: 100 16:22:36 -2175.767585 0.245275 MDMin: 101 16:22:36 -2175.767567 0.251765 MDMin: 102 16:22:37 -2175.767546 0.256710 MDMin: 103 16:22:38 -2175.767523 0.257662 MDMin: 104 16:22:38 -2175.767506 0.253599 MDMin: 105 16:22:39 -2175.767495 0.247736 MDMin: 106 16:22:39 -2175.767484 0.238040 MDMin: 107 16:22:40 -2175.767472 0.221865 MDMin: 108 16:22:40 -2175.767464 0.205856 MDMin: 109 16:22:41 -2175.767460 0.193227 MDMin: 110 16:22:41 -2175.767456 0.177746 MDMin: 111 16:22:42 -2175.767454 0.157427 MDMin: 112 16:22:42 -2175.767454 0.140953 MDMin: 113 16:22:43 -2175.767455 0.129516 MDMin: 114 16:22:43 -2175.767457 0.116463 MDMin: 115 16:22:43 -2175.767463 0.100558 MDMin: 116 16:22:44 -2175.767469 0.088595 MDMin: 117 16:22:44 -2175.767475 0.080713 MDMin: 118 16:22:45 -2175.767483 0.071957 MDMin: 119 16:22:45 -2175.767495 0.061518 MDMin: 120 16:22:46 -2175.767507 0.053881 MDMin: 121 16:22:46 -2175.767516 0.048978 MDMin: 122 16:22:46 -2175.767529 0.043559 MDMin: 123 16:22:47 -2175.767547 0.037094 MDMin: 124 16:22:47 -2175.767563 0.032431 MDMin: 125 16:22:48 -2175.767576 0.029493 MDMin: 126 16:22:48 -2175.767592 0.026206 MDMin: 127 16:22:48 -2175.767614 0.023496 MDMin: 128 16:22:49 -2175.767635 0.026088 MDMin: 129 16:22:49 -2175.767649 0.021014 MDMin: 130 16:22:50 -2175.767668 0.020833 MDMin: 131 16:22:50 -2175.767695 0.020588 MDMin: 132 16:22:51 -2175.767718 0.022236 MDMin: 133 16:22:51 -2175.767734 0.020266 MDMin: 134 16:22:52 -2175.767756 0.020406 MDMin: 135 16:22:52 -2175.767787 0.020555 MDMin: 136 16:22:52 -2175.767812 0.020638 MDMin: 137 16:22:53 -2175.767829 0.020678 MDMin: 138 16:22:53 -2175.767854 0.020717 MDMin: 139 16:22:54 -2175.767888 0.020740 MDMin: 140 16:22:54 -2175.767914 0.020735 MDMin: 141 16:22:55 -2175.767932 0.020722 MDMin: 142 16:22:56 -2175.767959 0.020690 MDMin: 143 16:22:56 -2175.767997 0.020625 MDMin: 144 16:22:57 -2175.768024 0.020566 MDMin: 145 16:22:57 -2175.768041 0.020522 MDMin: 146 16:22:58 -2175.768072 0.020437 MDMin: 147 16:22:58 -2175.768115 0.020305 MDMin: 148 16:22:59 -2175.768142 0.020215 MDMin: 149 16:23:00 -2175.768158 0.020158 MDMin: 150 16:23:00 -2175.768195 0.020026 MDMin: 151 16:23:01 -2175.768195 0.157273 MDMin: 152 16:23:01 -2175.768125 0.157276 MDMin: 153 16:23:01 -2175.768012 0.152414 MDMin: 154 16:23:02 -2175.767932 0.145106 MDMin: 155 16:23:02 -2175.767895 0.140361 MDMin: 156 16:23:03 -2175.767851 0.133506 MDMin: 157 16:23:03 -2175.767774 0.118116 MDMin: 158 16:23:04 -2175.767711 0.103498 MDMin: 159 16:23:04 -2175.767684 0.096903 MDMin: 160 16:23:04 -2175.767662 0.091291 MDMin: 161 16:23:05 -2175.767609 0.076374 MDMin: 162 16:23:05 -2175.767545 0.056392 MDMin: 163 16:23:06 -2175.767523 0.049831 MDMin: 164 16:23:06 -2175.767513 0.046684 MDMin: 165 16:23:07 -2175.767493 0.040151 MDMin: 166 16:23:08 -2175.767469 0.030774 MDMin: 167 16:23:09 -2175.767459 0.029148 MDMin: 168 16:23:09 -2175.767455 0.028982 MDMin: 169 16:23:10 -2175.767452 0.028720 MDMin: 170 16:23:11 -2175.767451 0.028268 MDMin: 171 16:23:11 -2175.767454 0.027900 MDMin: 172 16:23:12 -2175.767457 0.027710 MDMin: 173 16:23:13 -2175.767462 0.027527 MDMin: 174 16:23:13 -2175.767473 0.027154 MDMin: 175 16:23:14 -2175.767491 0.026731 MDMin: 176 16:23:14 -2175.767503 0.026504 MDMin: 177 16:23:14 -2175.767511 0.026358 MDMin: 178 16:23:15 -2175.767532 0.026027 MDMin: 179 16:23:15 -2175.767566 0.025565 MDMin: 180 16:23:16 -2175.767589 0.025292 MDMin: 181 16:23:16 -2175.767601 0.025149 MDMin: 182 16:23:16 -2175.767624 0.024906 MDMin: 183 16:23:17 -2175.767662 0.024534 MDMin: 184 16:23:17 -2175.767692 0.024257 MDMin: 185 16:23:18 -2175.767711 0.024099 MDMin: 186 16:23:18 -2175.767733 0.023913 MDMin: 187 16:23:19 -2175.767771 0.023608 MDMin: 188 16:23:20 -2175.767809 0.023323 MDMin: 189 16:23:21 -2175.767833 0.023147 MDMin: 190 16:23:21 -2175.767855 0.022991 MDMin: 191 16:23:22 -2175.767893 0.022726 MDMin: 192 16:23:22 -2175.767937 0.022434 MDMin: 193 16:23:23 -2175.767967 0.022245 MDMin: 194 16:23:23 -2175.767990 0.022270 MDMin: 195 16:23:23 -2175.768028 0.023128 MDMin: 196 16:23:24 -2175.768076 0.024324 MDMin: 197 16:23:25 -2175.768109 0.025290 MDMin: 198 16:23:25 -2175.768134 0.026063 MDMin: 199 16:23:26 -2175.768171 0.027295 MDMin: 200 16:23:27 -2175.768218 0.029086 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2175.869656 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5761497755993332 Migration Energy: 1.7927161220827657 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:23:33 -3769.258878 1.562831 MDMin: 1 16:23:34 -3769.645192 1.110042 MDMin: 2 16:23:35 -3770.037583 0.380735 MDMin: 3 16:23:35 -3770.053524 0.418300 MDMin: 4 16:23:36 -3770.080002 0.197594 MDMin: 5 16:23:37 -3770.079551 0.214549 MDMin: 6 16:23:37 -3770.087566 0.099102 MDMin: 7 16:23:38 -3770.087586 0.119736 MDMin: 8 16:23:38 -3770.090104 0.056295 MDMin: 9 16:23:39 -3770.090400 0.070822 MDMin: 10 16:23:40 -3770.091206 0.036181 MDMin: 11 16:23:40 -3770.091500 0.039273 MDMin: 12 16:23:41 -3770.091755 0.021110 MDMin: 13 16:23:42 -3770.091970 0.020665 MDMin: 14 16:23:43 -3770.092092 0.011582 MDMin: 15 16:23:43 -3770.092216 0.013055 MDMin: 16 16:23:44 -3770.092300 0.025021 MDMin: 17 16:23:44 -3770.092334 0.013572 MDMin: 18 16:23:45 -3770.092357 0.012143 MDMin: 19 16:23:45 -3770.092411 0.012784 MDMin: 20 16:23:46 -3770.092473 0.017169 MDMin: 21 16:23:46 -3770.092495 0.018143 MDMin: 22 16:23:47 -3770.092506 0.014743 MDMin: 23 16:23:47 -3770.092525 0.015419 MDMin: 24 16:23:48 -3770.092550 0.016596 MDMin: 25 16:23:49 -3770.092563 0.018638 MDMin: 26 16:23:49 -3770.092569 0.020959 MDMin: 27 16:23:50 -3770.092576 0.024309 MDMin: 28 16:23:50 -3770.092586 0.031676 MDMin: 29 16:23:51 -3770.092594 0.040893 MDMin: 30 16:23:52 -3770.092597 0.047770 MDMin: 31 16:23:52 -3770.092600 0.054295 MDMin: 32 16:23:53 -3770.092604 0.067719 MDMin: 33 16:23:54 -3770.092607 0.087225 MDMin: 34 16:23:54 -3770.092608 0.103478 MDMin: 35 16:23:55 -3770.092609 0.116826 MDMin: 36 16:23:55 -3770.092609 0.136509 MDMin: 37 16:23:56 -3770.092609 0.164506 MDMin: 38 16:23:56 -3770.092609 0.189845 MDMin: 39 16:23:57 -3770.092609 0.209391 MDMin: 40 16:23:57 -3770.092608 0.229970 MDMin: 41 16:23:58 -3770.092607 0.254135 MDMin: 42 16:23:58 -3770.092605 0.272626 MDMin: 43 16:23:59 -3770.092604 0.282628 MDMin: 44 16:23:59 -3770.092603 0.287900 MDMin: 45 16:24:00 -3770.092601 0.287754 MDMin: 46 16:24:00 -3770.092599 0.279916 MDMin: 47 16:24:00 -3770.092598 0.269197 MDMin: 48 16:24:01 -3770.092596 0.256254 MDMin: 49 16:24:01 -3770.092594 0.235802 MDMin: 50 16:24:02 -3770.092591 0.212785 MDMin: 51 16:24:02 -3770.092589 0.195501 MDMin: 52 16:24:03 -3770.092588 0.179815 MDMin: 53 16:24:03 -3770.092585 0.157828 MDMin: 54 16:24:04 -3770.092582 0.136814 MDMin: 55 16:24:04 -3770.092580 0.123661 MDMin: 56 16:24:05 -3770.092579 0.112847 MDMin: 57 16:24:05 -3770.092576 0.096939 MDMin: 58 16:24:06 -3770.092572 0.082138 MDMin: 59 16:24:06 -3770.092570 0.073932 MDMin: 60 16:24:07 -3770.092569 0.067870 MDMin: 61 16:24:07 -3770.092566 0.057667 MDMin: 62 16:24:08 -3770.092562 0.047620 MDMin: 63 16:24:08 -3770.092560 0.042766 MDMin: 64 16:24:09 -3770.092558 0.039784 MDMin: 65 16:24:09 -3770.092555 0.033289 MDMin: 66 16:24:09 -3770.092550 0.025766 MDMin: 67 16:24:10 -3770.092547 0.022818 MDMin: 68 16:24:11 -3770.092546 0.021338 MDMin: 69 16:24:11 -3770.092543 0.019328 MDMin: 70 16:24:12 -3770.092415 0.146271 MDMin: 71 16:24:12 -3770.092292 0.147322 MDMin: 72 16:24:13 -3770.092165 0.146852 MDMin: 73 16:24:13 -3770.092073 0.144942 MDMin: 74 16:24:14 -3770.091993 0.142067 MDMin: 75 16:24:14 -3770.091883 0.136116 MDMin: 76 16:24:15 -3770.091770 0.127849 MDMin: 77 16:24:15 -3770.091694 0.121195 MDMin: 78 16:24:15 -3770.091630 0.115094 MDMin: 79 16:24:16 -3770.091536 0.105072 MDMin: 80 16:24:16 -3770.091438 0.093818 MDMin: 81 16:24:17 -3770.091374 0.086436 MDMin: 82 16:24:17 -3770.091324 0.080655 MDMin: 83 16:24:18 -3770.091249 0.071734 MDMin: 84 16:24:18 -3770.091168 0.076025 MDMin: 85 16:24:19 -3770.091114 0.085030 MDMin: 86 16:24:19 -3770.091075 0.092607 MDMin: 87 16:24:20 -3770.091022 0.104267 MDMin: 88 16:24:20 -3770.090961 0.120023 MDMin: 89 16:24:21 -3770.090918 0.133675 MDMin: 90 16:24:21 -3770.090887 0.144923 MDMin: 91 16:24:22 -3770.090852 0.159259 MDMin: 92 16:24:22 -3770.090812 0.177920 MDMin: 93 16:24:23 -3770.090780 0.194505 MDMin: 94 16:24:23 -3770.090757 0.207270 MDMin: 95 16:24:23 -3770.090735 0.220230 MDMin: 96 16:24:24 -3770.090709 0.234467 MDMin: 97 16:24:24 -3770.090689 0.244966 MDMin: 98 16:24:25 -3770.090674 0.250663 MDMin: 99 16:24:25 -3770.090661 0.253600 MDMin: 100 16:24:26 -3770.090647 0.253043 MDMin: 101 16:24:26 -3770.090636 0.247877 MDMin: 102 16:24:27 -3770.090629 0.240724 MDMin: 103 16:24:27 -3770.090624 0.231514 MDMin: 104 16:24:28 -3770.090619 0.217144 MDMin: 105 16:24:28 -3770.090616 0.200706 MDMin: 106 16:24:29 -3770.090615 0.187153 MDMin: 107 16:24:29 -3770.090616 0.173936 MDMin: 108 16:24:30 -3770.090618 0.156451 MDMin: 109 16:24:30 -3770.090622 0.139311 MDMin: 110 16:24:30 -3770.090627 0.127086 MDMin: 111 16:24:31 -3770.090632 0.116292 MDMin: 112 16:24:32 -3770.090641 0.102403 MDMin: 113 16:24:32 -3770.090652 0.089381 MDMin: 114 16:24:32 -3770.090661 0.080784 MDMin: 115 16:24:33 -3770.090671 0.073669 MDMin: 116 16:24:34 -3770.090685 0.064307 MDMin: 117 16:24:34 -3770.090702 0.055503 MDMin: 118 16:24:35 -3770.090715 0.050016 MDMin: 119 16:24:35 -3770.090727 0.045739 MDMin: 120 16:24:35 -3770.090746 0.039758 MDMin: 121 16:24:36 -3770.090769 0.033987 MDMin: 122 16:24:36 -3770.090785 0.030619 MDMin: 123 16:24:37 -3770.090799 0.028177 MDMin: 124 16:24:37 -3770.090823 0.024372 MDMin: 125 16:24:38 -3770.090852 0.020956 MDMin: 126 16:24:38 -3770.090871 0.020790 MDMin: 127 16:24:39 -3770.090885 0.020671 MDMin: 128 16:24:39 -3770.090915 0.020432 MDMin: 129 16:24:40 -3770.090954 0.020128 MDMin: 130 16:24:40 -3770.090976 0.019962 MDMin: 131 16:24:41 -3770.090990 0.019862 MDMin: 132 16:24:41 -3770.091024 0.019986 MDMin: 133 16:24:41 -3770.091079 0.020191 MDMin: 134 16:24:42 -3770.091107 0.020256 MDMin: 135 16:24:42 -3770.091122 0.020278 MDMin: 136 16:24:43 -3770.091153 0.020308 MDMin: 137 16:24:43 -3770.091203 0.020315 MDMin: 138 16:24:44 -3770.091236 0.020293 MDMin: 139 16:24:44 -3770.091253 0.020275 MDMin: 140 16:24:45 -3770.091280 0.020237 MDMin: 141 16:24:45 -3770.091328 0.020152 MDMin: 142 16:24:46 -3770.091363 0.020074 MDMin: 143 16:24:46 -3770.091381 0.020030 MDMin: 144 16:24:47 -3770.091404 0.019970 MDMin: 145 16:24:47 -3770.091448 0.019844 MDMin: 146 16:24:48 -3770.091400 0.165454 MDMin: 147 16:24:48 -3770.091333 0.163759 MDMin: 148 16:24:49 -3770.091225 0.156751 MDMin: 149 16:24:49 -3770.091147 0.148394 MDMin: 150 16:24:50 -3770.091107 0.142896 MDMin: 151 16:24:50 -3770.091062 0.135750 MDMin: 152 16:24:51 -3770.090983 0.120199 MDMin: 153 16:24:51 -3770.090917 0.105535 MDMin: 154 16:24:52 -3770.090888 0.098637 MDMin: 155 16:24:52 -3770.090865 0.093247 MDMin: 156 16:24:53 -3770.090806 0.078090 MDMin: 157 16:24:53 -3770.090731 0.056697 MDMin: 158 16:24:54 -3770.090703 0.049482 MDMin: 159 16:24:54 -3770.090691 0.046359 MDMin: 160 16:24:55 -3770.090674 0.041553 MDMin: 161 16:24:55 -3770.090646 0.033159 MDMin: 162 16:24:55 -3770.090629 0.029393 MDMin: 163 16:24:56 -3770.090623 0.029193 MDMin: 164 16:24:56 -3770.090620 0.029038 MDMin: 165 16:24:57 -3770.090613 0.028605 MDMin: 166 16:24:57 -3770.090613 0.027951 MDMin: 167 16:24:58 -3770.090619 0.027571 MDMin: 168 16:24:58 -3770.090622 0.027412 MDMin: 169 16:24:59 -3770.090627 0.027245 MDMin: 170 16:24:59 -3770.090641 0.026836 MDMin: 171 16:25:00 -3770.090667 0.026307 MDMin: 172 16:25:00 -3770.090683 0.026047 MDMin: 173 16:25:01 -3770.090691 0.025913 MDMin: 174 16:25:01 -3770.090713 0.025614 MDMin: 175 16:25:02 -3770.090750 0.025159 MDMin: 176 16:25:02 -3770.090776 0.024864 MDMin: 177 16:25:03 -3770.090791 0.024716 MDMin: 178 16:25:03 -3770.090809 0.024539 MDMin: 179 16:25:04 -3770.090845 0.024204 MDMin: 180 16:25:04 -3770.090883 0.023873 MDMin: 181 16:25:05 -3770.090905 0.023693 MDMin: 182 16:25:05 -3770.090922 0.023560 MDMin: 183 16:25:06 -3770.090959 0.023273 MDMin: 184 16:25:06 -3770.091011 0.022901 MDMin: 185 16:25:07 -3770.091042 0.022686 MDMin: 186 16:25:07 -3770.091061 0.022561 MDMin: 187 16:25:07 -3770.091095 0.022336 MDMin: 188 16:25:08 -3770.091146 0.022013 MDMin: 189 16:25:08 -3770.091183 0.022204 MDMin: 190 16:25:09 -3770.091205 0.022685 MDMin: 191 16:25:09 -3770.091235 0.023355 MDMin: 192 16:25:10 -3770.091282 0.024505 MDMin: 193 16:25:10 -3770.091323 0.025660 MDMin: 194 16:25:11 -3770.091350 0.026502 MDMin: 195 16:25:11 -3770.091378 0.027408 MDMin: 196 16:25:12 -3770.091421 0.028985 MDMin: 197 16:25:12 -3770.091466 0.030852 MDMin: 198 16:25:13 -3770.091498 0.032305 MDMin: 199 16:25:13 -3770.091524 0.033653 MDMin: 200 16:25:14 -3770.091565 0.035902 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3770.193509 Iterations: 15 Function evaluations: 30 Formation Energy: 3.575270844734405 Migration Energy: 1.7886618733732575 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:25:21 -5994.298239 1.562836 MDMin: 1 16:25:22 -5994.684539 1.109920 MDMin: 2 16:25:22 -5995.076703 0.380853 MDMin: 3 16:25:23 -5995.093012 0.418118 MDMin: 4 16:25:23 -5995.119337 0.197454 MDMin: 5 16:25:24 -5995.118904 0.214221 MDMin: 6 16:25:24 -5995.126852 0.098723 MDMin: 7 16:25:25 -5995.126846 0.119780 MDMin: 8 16:25:25 -5995.129345 0.055932 MDMin: 9 16:25:26 -5995.129623 0.070105 MDMin: 10 16:25:26 -5995.130428 0.035448 MDMin: 11 16:25:27 -5995.130723 0.038771 MDMin: 12 16:25:27 -5995.130981 0.020557 MDMin: 13 16:25:28 -5995.131208 0.020195 MDMin: 14 16:25:28 -5995.131341 0.011752 MDMin: 15 16:25:29 -5995.131481 0.014085 MDMin: 16 16:25:29 -5995.131593 0.025743 MDMin: 17 16:25:30 -5995.131638 0.017238 MDMin: 18 16:25:30 -5995.131665 0.009045 MDMin: 19 16:25:31 -5995.131730 0.009414 MDMin: 20 16:25:31 -5995.131810 0.019614 MDMin: 21 16:25:32 -5995.131842 0.021335 MDMin: 22 16:25:32 -5995.131856 0.010601 MDMin: 23 16:25:33 -5995.131884 0.011026 MDMin: 24 16:25:33 -5995.131924 0.012144 MDMin: 25 16:25:34 -5995.131945 0.017753 MDMin: 26 16:25:34 -5995.131955 0.012790 MDMin: 27 16:25:35 -5995.131967 0.014236 MDMin: 28 16:25:35 -5995.131987 0.017365 MDMin: 29 16:25:36 -5995.132001 0.020904 MDMin: 30 16:25:36 -5995.132008 0.023326 MDMin: 31 16:25:37 -5995.132014 0.025936 MDMin: 32 16:25:37 -5995.132024 0.032049 MDMin: 33 16:25:38 -5995.132034 0.041060 MDMin: 34 16:25:38 -5995.132039 0.047829 MDMin: 35 16:25:39 -5995.132042 0.053228 MDMin: 36 16:25:39 -5995.132047 0.064285 MDMin: 37 16:25:40 -5995.132052 0.081805 MDMin: 38 16:25:40 -5995.132055 0.096911 MDMin: 39 16:25:41 -5995.132056 0.108448 MDMin: 40 16:25:41 -5995.132058 0.124603 MDMin: 41 16:25:42 -5995.132060 0.149207 MDMin: 42 16:25:42 -5995.132061 0.172809 MDMin: 43 16:25:43 -5995.132062 0.190527 MDMin: 44 16:25:43 -5995.132062 0.208396 MDMin: 45 16:25:44 -5995.132063 0.230955 MDMin: 46 16:25:44 -5995.132063 0.249912 MDMin: 47 16:25:45 -5995.132062 0.260628 MDMin: 48 16:25:45 -5995.132062 0.266919 MDMin: 49 16:25:46 -5995.132061 0.269396 MDMin: 50 16:25:46 -5995.132061 0.264603 MDMin: 51 16:25:47 -5995.132060 0.256253 MDMin: 52 16:25:47 -5995.132059 0.246070 MDMin: 53 16:25:48 -5995.132058 0.228731 MDMin: 54 16:25:48 -5995.132057 0.207300 MDMin: 55 16:25:49 -5995.132056 0.191158 MDMin: 56 16:25:49 -5995.132055 0.177235 MDMin: 57 16:25:50 -5995.132053 0.156474 MDMin: 58 16:25:50 -5995.132051 0.135205 MDMin: 59 16:25:51 -5995.132050 0.122318 MDMin: 60 16:25:51 -5995.132049 0.112431 MDMin: 61 16:25:52 -5995.132047 0.096607 MDMin: 62 16:25:52 -5995.132044 0.080880 MDMin: 63 16:25:53 -5995.132043 0.072720 MDMin: 64 16:25:53 -5995.132042 0.067270 MDMin: 65 16:25:54 -5995.132039 0.056832 MDMin: 66 16:25:54 -5995.132036 0.045575 MDMin: 67 16:25:55 -5995.132035 0.040683 MDMin: 68 16:25:55 -5995.132034 0.038056 MDMin: 69 16:25:56 -5995.132031 0.031760 MDMin: 70 16:25:56 -5995.132027 0.023677 MDMin: 71 16:25:57 -5995.132025 0.020422 MDMin: 72 16:25:57 -5995.132005 0.137218 MDMin: 73 16:25:58 -5995.131880 0.140039 MDMin: 74 16:25:58 -5995.131647 0.140842 MDMin: 75 16:25:59 -5995.131439 0.134983 MDMin: 76 16:25:59 -5995.131370 0.131302 MDMin: 77 16:26:00 -5995.131320 0.128075 MDMin: 78 16:26:00 -5995.131191 0.117668 MDMin: 79 16:26:01 -5995.131010 0.098549 MDMin: 80 16:26:01 -5995.130914 0.087927 MDMin: 81 16:26:02 -5995.130873 0.083384 MDMin: 82 16:26:02 -5995.130812 0.076431 MDMin: 83 16:26:03 -5995.130709 0.089251 MDMin: 84 16:26:03 -5995.130626 0.105657 MDMin: 85 16:26:04 -5995.130584 0.115754 MDMin: 86 16:26:04 -5995.130551 0.124800 MDMin: 87 16:26:05 -5995.130487 0.144037 MDMin: 88 16:26:05 -5995.130417 0.169277 MDMin: 89 16:26:06 -5995.130378 0.185840 MDMin: 90 16:26:06 -5995.130354 0.196850 MDMin: 91 16:26:07 -5995.130317 0.214227 MDMin: 92 16:26:07 -5995.130273 0.235439 MDMin: 93 16:26:08 -5995.130244 0.248028 MDMin: 94 16:26:08 -5995.130227 0.254392 MDMin: 95 16:26:09 -5995.130206 0.259836 MDMin: 96 16:26:09 -5995.130179 0.261363 MDMin: 97 16:26:10 -5995.130160 0.256862 MDMin: 98 16:26:10 -5995.130149 0.251082 MDMin: 99 16:26:11 -5995.130138 0.241910 MDMin: 100 16:26:11 -5995.130124 0.224270 MDMin: 101 16:26:12 -5995.130114 0.206207 MDMin: 102 16:26:12 -5995.130109 0.193693 MDMin: 103 16:26:13 -5995.130104 0.179858 MDMin: 104 16:26:13 -5995.130100 0.158074 MDMin: 105 16:26:14 -5995.130098 0.138842 MDMin: 106 16:26:14 -5995.130098 0.127475 MDMin: 107 16:26:15 -5995.130099 0.116933 MDMin: 108 16:26:15 -5995.130103 0.100232 MDMin: 109 16:26:16 -5995.130110 0.085288 MDMin: 110 16:26:16 -5995.130115 0.077352 MDMin: 111 16:26:17 -5995.130120 0.071250 MDMin: 112 16:26:17 -5995.130131 0.060380 MDMin: 113 16:26:18 -5995.130147 0.049585 MDMin: 114 16:26:18 -5995.130157 0.044557 MDMin: 115 16:26:19 -5995.130164 0.041551 MDMin: 116 16:26:19 -5995.130183 0.034690 MDMin: 117 16:26:20 -5995.130214 0.026377 MDMin: 118 16:26:20 -5995.130232 0.023090 MDMin: 119 16:26:21 -5995.130242 0.021613 MDMin: 120 16:26:21 -5995.130264 0.020875 MDMin: 121 16:26:22 -5995.130302 0.020495 MDMin: 122 16:26:22 -5995.130327 0.020270 MDMin: 123 16:26:23 -5995.130338 0.020167 MDMin: 124 16:26:23 -5995.130362 0.019962 MDMin: 125 16:26:24 -5995.130403 0.019822 MDMin: 126 16:26:24 -5995.130432 0.019949 MDMin: 127 16:26:25 -5995.130445 0.019995 MDMin: 128 16:26:25 -5995.130469 0.020057 MDMin: 129 16:26:26 -5995.130510 0.020121 MDMin: 130 16:26:26 -5995.130541 0.020135 MDMin: 131 16:26:27 -5995.130557 0.020133 MDMin: 132 16:26:27 -5995.130578 0.020121 MDMin: 133 16:26:28 -5995.130618 0.020078 MDMin: 134 16:26:28 -5995.130654 0.020018 MDMin: 135 16:26:29 -5995.130673 0.019980 MDMin: 136 16:26:29 -5995.130690 0.019942 MDMin: 137 16:26:30 -5995.130731 0.019840 MDMin: 138 16:26:30 -5995.130783 0.019690 MDMin: 139 16:26:31 -5995.130808 0.019614 MDMin: 140 16:26:31 -5995.130809 0.157233 MDMin: 141 16:26:32 -5995.130732 0.156592 MDMin: 142 16:26:32 -5995.130586 0.146927 MDMin: 143 16:26:33 -5995.130415 0.118451 MDMin: 144 16:26:34 -5995.130368 0.108176 MDMin: 145 16:26:34 -5995.130345 0.102863 MDMin: 146 16:26:35 -5995.130313 0.094872 MDMin: 147 16:26:35 -5995.130252 0.078033 MDMin: 148 16:26:36 -5995.130204 0.063848 MDMin: 149 16:26:36 -5995.130187 0.059075 MDMin: 150 16:26:37 -5995.130175 0.055467 MDMin: 151 16:26:38 -5995.130146 0.045877 MDMin: 152 16:26:38 -5995.130114 0.033227 MDMin: 153 16:26:39 -5995.130104 0.029329 MDMin: 154 16:26:39 -5995.130100 0.029172 MDMin: 155 16:26:40 -5995.130096 0.028891 MDMin: 156 16:26:40 -5995.130095 0.028402 MDMin: 157 16:26:41 -5995.130098 0.028024 MDMin: 158 16:26:41 -5995.130101 0.027836 MDMin: 159 16:26:42 -5995.130105 0.027667 MDMin: 160 16:26:42 -5995.130117 0.027277 MDMin: 161 16:26:43 -5995.130138 0.026789 MDMin: 162 16:26:43 -5995.130151 0.026537 MDMin: 163 16:26:44 -5995.130159 0.026398 MDMin: 164 16:26:44 -5995.130180 0.026073 MDMin: 165 16:26:45 -5995.130216 0.025592 MDMin: 166 16:26:45 -5995.130242 0.025294 MDMin: 167 16:26:46 -5995.130255 0.025144 MDMin: 168 16:26:46 -5995.130275 0.024945 MDMin: 169 16:26:47 -5995.130311 0.024592 MDMin: 170 16:26:47 -5995.130347 0.024272 MDMin: 171 16:26:48 -5995.130368 0.024095 MDMin: 172 16:26:48 -5995.130386 0.023947 MDMin: 173 16:26:49 -5995.130424 0.023649 MDMin: 174 16:26:49 -5995.130472 0.023295 MDMin: 175 16:26:50 -5995.130501 0.023089 MDMin: 176 16:26:50 -5995.130520 0.022957 MDMin: 177 16:26:51 -5995.130558 0.022706 MDMin: 178 16:26:51 -5995.130611 0.022543 MDMin: 179 16:26:52 -5995.130647 0.023273 MDMin: 180 16:26:52 -5995.130669 0.023767 MDMin: 181 16:26:53 -5995.130703 0.024569 MDMin: 182 16:26:54 -5995.130754 0.025865 MDMin: 183 16:26:54 -5995.130794 0.027036 MDMin: 184 16:26:55 -5995.130820 0.027884 MDMin: 185 16:26:55 -5995.130851 0.028963 MDMin: 186 16:26:56 -5995.130898 0.030736 MDMin: 187 16:26:56 -5995.130942 0.032612 MDMin: 188 16:26:57 -5995.130973 0.034072 MDMin: 189 16:26:57 -5995.131003 0.035634 MDMin: 190 16:26:58 -5995.131047 0.038162 MDMin: 191 16:26:58 -5995.131093 0.041167 MDMin: 192 16:26:59 -5995.131127 0.043668 MDMin: 193 16:26:59 -5995.131156 0.046104 MDMin: 194 16:27:00 -5995.131198 0.049845 MDMin: 195 16:27:00 -5995.131244 0.054621 MDMin: 196 16:27:01 -5995.131281 0.058892 MDMin: 197 16:27:01 -5995.131311 0.062912 MDMin: 198 16:27:02 -5995.131350 0.068613 MDMin: 199 16:27:02 -5995.131396 0.076136 MDMin: 200 16:27:03 -5995.131433 0.083370 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 5995.233599 Iterations: 15 Function evaluations: 30 Formation Energy: 3.5750683832393406 Migration Energy: 1.787266675486535 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7927161220827657, 3.5761497755993332] [6, 1.7886618733732575, 3.575270844734405] [7, 1.787266675486535, 3.5750683832393406] [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: [1.7927161220827657, 1.7886618733732575] Fitting Results: (array([1.78309285, 1.20290896]), 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: [1.7886618733732575, 1.787266675486535] Fitting Results: (array([1.78489374, 0.8139167 ]), 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: [1.7927161220827657, 1.7886618733732575, 1.787266675486535] Fitting Results: (array([1.78390019, 1.08999851]), array([1.25793632e-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: [3.5761497755993332, 3.575270844734405] Fitting Results: (array([3.57406352, 0.26078169]), 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: [3.575270844734405, 3.5750683832393406] Fitting Results: (array([3.57472404, 0.11810998]), 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: [3.5761497755993332, 3.575270844734405, 3.5750683832393406] Fitting Results: (array([3.57435963, 0.21936923]), array([1.69220298e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.7848937404980931, 0.000993555428666637] Vacancy Formation Energy: [3.574724039279232, 0.00036440892186417884] 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" 1.7848937404980931 "source-unit" "eV" "source-std-uncert-value" 0.000993555428666637 } "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" 3.1648494601249704 "source-unit" "angstrom" } "host-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-c" { "source-value" 3.1648494601249704 "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" [ "W" ] } } { "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" 3.574724039279232 "source-unit" "eV" "source-std-uncert-value" 0.00036440892186417884 } "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" 3.1648494601249704 "source-unit" "angstrom" } "host-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "host-c" { "source-value" 3.1648494601249704 "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" [ "W" ] } "reservoir-cohesive-potential-energy" { "source-value" -17.519988129350537 "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" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1648494601249704 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1648494601249704 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