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: Zr EAM_Mendelev_2019_CuZr__MO_945018740343_000 hcp [3.22039986591263, 5.215353032512308] 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 10:34:03 -1606.748727 1.0089 MDMin: 1 10:34:03 -1606.842508 0.8884 MDMin: 2 10:34:03 -1607.044576 0.5480 MDMin: 3 10:34:03 -1607.197618 0.1709 MDMin: 4 10:34:03 -1607.260950 0.0700 MDMin: 5 10:34:03 -1607.276335 0.1589 MDMin: 6 10:34:03 -1607.280961 0.0544 MDMin: 7 10:34:04 -1607.283533 0.0591 MDMin: 8 10:34:04 -1607.285485 0.0657 MDMin: 9 10:34:04 -1607.286741 0.0954 MDMin: 10 10:34:04 -1607.287378 0.0399 MDMin: 11 10:34:04 -1607.288001 0.0364 MDMin: 12 10:34:04 -1607.288697 0.0672 MDMin: 13 10:34:04 -1607.289272 0.0890 MDMin: 14 10:34:04 -1607.289614 0.0513 MDMin: 15 10:34:05 -1607.289903 0.0238 MDMin: 16 10:34:05 -1607.290270 0.0215 MDMin: 17 10:34:05 -1607.290696 0.0348 MDMin: 18 10:34:05 -1607.291100 0.0580 MDMin: 19 10:34:05 -1607.291348 0.0561 MDMin: 20 10:34:05 -1607.291487 0.0113 MDMin: 21 10:34:05 -1607.291683 0.0113 MDMin: 22 10:34:05 -1607.291930 0.0138 MDMin: 23 10:34:06 -1607.292211 0.0332 MDMin: 24 10:34:06 -1607.292454 0.0726 MDMin: 25 10:34:06 -1607.292551 0.0312 MDMin: 26 10:34:06 -1607.292629 0.0072 MDMin: 27 10:34:06 -1607.292736 0.0077 MDMin: 28 10:34:06 -1607.292873 0.0102 MDMin: 29 10:34:07 -1607.293020 0.0271 MDMin: 30 10:34:07 -1607.293133 0.0510 MDMin: 31 10:34:07 -1607.293166 0.0050 MDMin: 32 10:34:07 -1607.293223 0.0045 MDMin: 33 10:34:08 -1607.293302 0.0051 MDMin: 34 10:34:08 -1607.293391 0.0121 MDMin: 35 10:34:08 -1607.293480 0.0298 MDMin: 36 10:34:08 -1607.293521 0.0277 MDMin: 37 10:34:09 -1607.293534 0.0073 MDMin: 38 10:34:09 -1607.293564 0.0045 MDMin: 39 10:34:09 -1607.293603 0.0065 MDMin: 40 10:34:09 -1607.293649 0.0117 MDMin: 41 10:34:10 -1607.293692 0.0246 MDMin: 42 10:34:10 -1607.293714 0.0169 MDMin: 43 10:34:10 -1607.293727 0.0031 MDMin: 44 10:34:10 -1607.293748 0.0029 MDMin: 45 10:34:11 -1607.293773 0.0037 MDMin: 46 10:34:11 -1607.293804 0.0089 MDMin: 47 10:34:11 -1607.293833 0.0214 MDMin: 48 10:34:11 -1607.293847 0.0157 MDMin: 49 10:34:12 -1607.293853 0.0023 MDMin: 50 10:34:12 -1607.293863 0.0015 MDMin: 51 10:34:12 -1607.293877 0.0021 MDMin: 52 10:34:12 -1607.293894 0.0037 MDMin: 53 10:34:12 -1607.293911 0.0103 MDMin: 54 10:34:13 -1607.293925 0.0180 MDMin: 55 10:34:13 -1607.293928 0.0053 MDMin: 56 10:34:13 -1607.293933 0.0037 MDMin: 57 10:34:14 -1607.293940 0.0037 MDMin: 58 10:34:14 -1607.293947 0.0054 MDMin: 59 10:34:14 -1607.293954 0.0065 MDMin: 60 10:34:14 -1607.293958 0.0044 MDMin: 61 10:34:14 -1607.293962 0.0025 MDMin: 62 10:34:15 -1607.293966 0.0025 MDMin: 63 10:34:15 -1607.293970 0.0031 MDMin: 64 10:34:15 -1607.293975 0.0047 MDMin: 65 10:34:15 -1607.293978 0.0055 MDMin: 66 10:34:16 -1607.293981 0.0032 MDMin: 67 10:34:16 -1607.293983 0.0028 MDMin: 68 10:34:16 -1607.293986 0.0031 MDMin: 69 10:34:17 -1607.293988 0.0046 MDMin: 70 10:34:17 -1607.293991 0.0052 MDMin: 71 10:34:18 -1607.293992 0.0035 MDMin: 72 10:34:18 -1607.293994 0.0020 MDMin: 73 10:34:18 -1607.293995 0.0020 MDMin: 74 10:34:19 -1607.293997 0.0023 MDMin: 75 10:34:19 -1607.293998 0.0029 MDMin: 76 10:34:19 -1607.294000 0.0030 MDMin: 77 10:34:20 -1607.294001 0.0020 MDMin: 78 10:34:20 -1607.294002 0.0016 MDMin: 79 10:34:21 -1607.294003 0.0014 MDMin: 80 10:34:21 -1607.294004 0.0015 MDMin: 81 10:34:22 -1607.294004 0.0016 MDMin: 82 10:34:22 -1607.294006 0.0017 MDMin: 83 10:34:22 -1607.294006 0.0014 MDMin: 84 10:34:23 -1607.294007 0.0013 MDMin: 85 10:34:23 -1607.294007 0.0013 MDMin: 86 10:34:23 -1607.294008 0.0013 MDMin: 87 10:34:23 -1607.294008 0.0013 MDMin: 88 10:34:24 -1607.294009 0.0013 MDMin: 89 10:34:24 -1607.294008 0.0013 MDMin: 90 10:34:25 -1607.294009 0.0013 MDMin: 91 10:34:25 -1607.294009 0.0012 MDMin: 92 10:34:25 -1607.294010 0.0008 Optimization terminated successfully. Current function value: 1607.290822 Iterations: 15 Function evaluations: 30 Formation Energy: 2.269249329065815 Migration Energy: 1.1212767107872423 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:34:27 -2784.033481 1.0096 MDMin: 1 10:34:27 -2784.127351 0.8889 MDMin: 2 10:34:28 -2784.329631 0.5484 MDMin: 3 10:34:28 -2784.482770 0.1709 MDMin: 4 10:34:29 -2784.545051 0.0688 MDMin: 5 10:34:30 -2784.559100 0.1522 MDMin: 6 10:34:31 -2784.563514 0.0492 MDMin: 7 10:34:32 -2784.566227 0.0451 MDMin: 8 10:34:33 -2784.568378 0.0675 MDMin: 9 10:34:34 -2784.569938 0.1127 MDMin: 10 10:34:35 -2784.570653 0.0528 MDMin: 11 10:34:37 -2784.571246 0.0373 MDMin: 12 10:34:38 -2784.571927 0.0591 MDMin: 13 10:34:40 -2784.572567 0.0814 MDMin: 14 10:34:41 -2784.572997 0.0717 MDMin: 15 10:34:43 -2784.573272 0.0251 MDMin: 16 10:34:44 -2784.573623 0.0184 MDMin: 17 10:34:45 -2784.574045 0.0280 MDMin: 18 10:34:46 -2784.574490 0.0492 MDMin: 19 10:34:48 -2784.574807 0.0725 MDMin: 20 10:34:50 -2784.574948 0.0113 MDMin: 21 10:34:51 -2784.575130 0.0100 MDMin: 22 10:34:53 -2784.575378 0.0118 MDMin: 23 10:34:54 -2784.575655 0.0274 MDMin: 24 10:34:56 -2784.575923 0.0664 MDMin: 25 10:34:57 -2784.576045 0.0538 MDMin: 26 10:34:58 -2784.576096 0.0100 MDMin: 27 10:35:00 -2784.576189 0.0057 MDMin: 28 10:35:01 -2784.576318 0.0087 MDMin: 29 10:35:03 -2784.576468 0.0164 MDMin: 30 10:35:04 -2784.576623 0.0428 MDMin: 31 10:35:06 -2784.576710 0.0503 MDMin: 32 10:35:07 -2784.576736 0.0160 MDMin: 33 10:35:09 -2784.576788 0.0098 MDMin: 34 10:35:10 -2784.576858 0.0101 MDMin: 35 10:35:11 -2784.576936 0.0175 MDMin: 36 10:35:13 -2784.577007 0.0303 MDMin: 37 10:35:13 -2784.577044 0.0177 MDMin: 38 10:35:15 -2784.577076 0.0076 MDMin: 39 10:35:16 -2784.577119 0.0083 MDMin: 40 10:35:18 -2784.577172 0.0125 MDMin: 41 10:35:19 -2784.577226 0.0240 MDMin: 42 10:35:21 -2784.577264 0.0258 MDMin: 43 10:35:21 -2784.577284 0.0052 MDMin: 44 10:35:23 -2784.577310 0.0041 MDMin: 45 10:35:25 -2784.577348 0.0057 MDMin: 46 10:35:26 -2784.577391 0.0122 MDMin: 47 10:35:28 -2784.577433 0.0267 MDMin: 48 10:35:29 -2784.577453 0.0173 MDMin: 49 10:35:31 -2784.577466 0.0020 MDMin: 50 10:35:31 -2784.577484 0.0016 MDMin: 51 10:35:32 -2784.577510 0.0023 MDMin: 52 10:35:33 -2784.577540 0.0050 MDMin: 53 10:35:34 -2784.577575 0.0140 MDMin: 54 10:35:36 -2784.577598 0.0287 MDMin: 55 10:35:38 -2784.577604 0.0099 MDMin: 56 10:35:39 -2784.577615 0.0066 MDMin: 57 10:35:41 -2784.577628 0.0066 MDMin: 58 10:35:42 -2784.577642 0.0082 MDMin: 59 10:35:43 -2784.577654 0.0105 MDMin: 60 10:35:45 -2784.577665 0.0088 MDMin: 61 10:35:47 -2784.577672 0.0056 MDMin: 62 10:35:48 -2784.577682 0.0051 MDMin: 63 10:35:50 -2784.577691 0.0061 MDMin: 64 10:35:52 -2784.577702 0.0083 MDMin: 65 10:35:53 -2784.577709 0.0080 MDMin: 66 10:35:55 -2784.577716 0.0050 MDMin: 67 10:35:56 -2784.577721 0.0038 MDMin: 68 10:35:58 -2784.577729 0.0046 MDMin: 69 10:36:00 -2784.577736 0.0061 MDMin: 70 10:36:01 -2784.577743 0.0072 MDMin: 71 10:36:03 -2784.577747 0.0045 MDMin: 72 10:36:03 -2784.577752 0.0033 MDMin: 73 10:36:05 -2784.577756 0.0033 MDMin: 74 10:36:06 -2784.577763 0.0045 MDMin: 75 10:36:08 -2784.577767 0.0057 MDMin: 76 10:36:10 -2784.577772 0.0047 MDMin: 77 10:36:11 -2784.577774 0.0032 MDMin: 78 10:36:12 -2784.577778 0.0029 MDMin: 79 10:36:14 -2784.577782 0.0032 MDMin: 80 10:36:15 -2784.577786 0.0042 MDMin: 81 10:36:15 -2784.577789 0.0042 MDMin: 82 10:36:17 -2784.577792 0.0031 MDMin: 83 10:36:18 -2784.577794 0.0024 MDMin: 84 10:36:19 -2784.577796 0.0025 MDMin: 85 10:36:20 -2784.577799 0.0030 MDMin: 86 10:36:21 -2784.577802 0.0035 MDMin: 87 10:36:23 -2784.577804 0.0031 MDMin: 88 10:36:24 -2784.577805 0.0023 MDMin: 89 10:36:25 -2784.577807 0.0020 MDMin: 90 10:36:25 -2784.577809 0.0021 MDMin: 91 10:36:26 -2784.577811 0.0026 MDMin: 92 10:36:28 -2784.577812 0.0026 MDMin: 93 10:36:30 -2784.577814 0.0023 MDMin: 94 10:36:32 -2784.577815 0.0018 MDMin: 95 10:36:33 -2784.577816 0.0017 MDMin: 96 10:36:34 -2784.577817 0.0017 MDMin: 97 10:36:36 -2784.577819 0.0019 MDMin: 98 10:36:37 -2784.577820 0.0018 MDMin: 99 10:36:38 -2784.577821 0.0017 MDMin: 100 10:36:39 -2784.577821 0.0013 MDMin: 101 10:36:39 -2784.577823 0.0013 MDMin: 102 10:36:41 -2784.577823 0.0013 MDMin: 103 10:36:42 -2784.577824 0.0015 MDMin: 104 10:36:44 -2784.577824 0.0021 MDMin: 105 10:36:45 -2784.577825 0.0022 MDMin: 106 10:36:47 -2784.577825 0.0016 MDMin: 107 10:36:49 -2784.577826 0.0012 MDMin: 108 10:36:50 -2784.577826 0.0013 MDMin: 109 10:36:51 -2784.577827 0.0013 MDMin: 110 10:36:52 -2784.577826 0.0013 MDMin: 111 10:36:53 -2784.577827 0.0013 MDMin: 112 10:36:54 -2784.577827 0.0013 MDMin: 113 10:36:55 -2784.577828 0.0013 MDMin: 114 10:36:56 -2784.577827 0.0013 MDMin: 115 10:36:57 -2784.577828 0.0013 MDMin: 116 10:36:59 -2784.577827 0.0013 MDMin: 117 10:37:00 -2784.577828 0.0013 MDMin: 118 10:37:01 -2784.577828 0.0013 MDMin: 119 10:37:02 -2784.577828 0.0013 MDMin: 120 10:37:03 -2784.577828 0.0013 MDMin: 121 10:37:04 -2784.577828 0.0013 MDMin: 122 10:37:05 -2784.577828 0.0012 MDMin: 123 10:37:06 -2784.577828 0.0008 Optimization terminated successfully. Current function value: 2784.574657 Iterations: 15 Function evaluations: 30 Formation Energy: 2.2687501437453648 Migration Energy: 1.1231026821860723 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:37:13 -4427.057661 1.0097 MDMin: 1 10:37:15 -4427.151555 0.8891 MDMin: 2 10:37:16 -4427.353894 0.5485 MDMin: 3 10:37:18 -4427.507075 0.1709 MDMin: 4 10:37:19 -4427.569151 0.0687 MDMin: 5 10:37:20 -4427.582537 0.1534 MDMin: 6 10:37:22 -4427.586590 0.0462 MDMin: 7 10:37:23 -4427.589276 0.0290 MDMin: 8 10:37:24 -4427.591383 0.0596 MDMin: 9 10:37:27 -4427.593110 0.0968 MDMin: 10 10:37:28 -4427.594065 0.0778 MDMin: 11 10:37:30 -4427.594543 0.0394 MDMin: 12 10:37:31 -4427.595153 0.0450 MDMin: 13 10:37:32 -4427.595808 0.0571 MDMin: 14 10:37:34 -4427.596363 0.0771 MDMin: 15 10:37:35 -4427.596685 0.0411 MDMin: 16 10:37:36 -4427.596991 0.0220 MDMin: 17 10:37:36 -4427.597358 0.0260 MDMin: 18 10:37:37 -4427.597773 0.0379 MDMin: 19 10:37:39 -4427.598136 0.0639 MDMin: 20 10:37:40 -4427.598350 0.0430 MDMin: 21 10:37:41 -4427.598502 0.0180 MDMin: 22 10:37:43 -4427.598706 0.0150 MDMin: 23 10:37:44 -4427.598943 0.0245 MDMin: 24 10:37:46 -4427.599195 0.0465 MDMin: 25 10:37:47 -4427.599369 0.0647 MDMin: 26 10:37:49 -4427.599447 0.0074 MDMin: 27 10:37:50 -4427.599552 0.0065 MDMin: 28 10:37:51 -4427.599695 0.0092 MDMin: 29 10:37:53 -4427.599856 0.0237 MDMin: 30 10:37:54 -4427.600001 0.0552 MDMin: 31 10:37:56 -4427.600055 0.0189 MDMin: 32 10:37:57 -4427.600103 0.0072 MDMin: 33 10:37:59 -4427.600176 0.0076 MDMin: 34 10:38:00 -4427.600265 0.0127 MDMin: 35 10:38:00 -4427.600363 0.0280 MDMin: 36 10:38:02 -4427.600434 0.0437 MDMin: 37 10:38:03 -4427.600460 0.0019 MDMin: 38 10:38:04 -4427.600502 0.0019 MDMin: 39 10:38:05 -4427.600563 0.0020 MDMin: 40 10:38:07 -4427.600634 0.0044 MDMin: 41 10:38:08 -4427.600717 0.0130 MDMin: 42 10:38:10 -4427.600793 0.0449 MDMin: 43 10:38:11 -4427.600817 0.0151 MDMin: 44 10:38:13 -4427.600834 0.0013 MDMin: 45 10:38:15 -4427.600858 0.0017 MDMin: 46 10:38:16 -4427.600895 0.0017 MDMin: 47 10:38:18 -4427.600938 0.0020 MDMin: 48 10:38:19 -4427.600989 0.0041 MDMin: 49 10:38:21 -4427.601040 0.0157 MDMin: 50 10:38:23 -4427.601076 0.0389 MDMin: 51 10:38:24 -4427.601080 0.0234 MDMin: 52 10:38:25 -4427.601091 0.0082 MDMin: 53 10:38:25 -4427.601104 0.0040 MDMin: 54 10:38:27 -4427.601119 0.0038 MDMin: 55 10:38:28 -4427.601140 0.0062 MDMin: 56 10:38:28 -4427.601161 0.0113 MDMin: 57 10:38:30 -4427.601178 0.0129 MDMin: 58 10:38:31 -4427.601185 0.0029 MDMin: 59 10:38:32 -4427.601197 0.0017 MDMin: 60 10:38:33 -4427.601212 0.0022 MDMin: 61 10:38:34 -4427.601231 0.0035 MDMin: 62 10:38:36 -4427.601250 0.0067 MDMin: 63 10:38:37 -4427.601266 0.0105 MDMin: 64 10:38:39 -4427.601272 0.0059 MDMin: 65 10:38:39 -4427.601280 0.0047 MDMin: 66 10:38:41 -4427.601288 0.0052 MDMin: 67 10:38:43 -4427.601298 0.0073 MDMin: 68 10:38:44 -4427.601307 0.0082 MDMin: 69 10:38:46 -4427.601313 0.0052 MDMin: 70 10:38:47 -4427.601319 0.0034 MDMin: 71 10:38:49 -4427.601326 0.0035 MDMin: 72 10:38:50 -4427.601334 0.0048 MDMin: 73 10:38:52 -4427.601342 0.0065 MDMin: 74 10:38:54 -4427.601348 0.0059 MDMin: 75 10:38:55 -4427.601353 0.0035 MDMin: 76 10:38:56 -4427.601358 0.0029 MDMin: 77 10:38:57 -4427.601364 0.0035 MDMin: 78 10:38:58 -4427.601370 0.0050 MDMin: 79 10:39:00 -4427.601376 0.0059 MDMin: 80 10:39:01 -4427.601380 0.0042 MDMin: 81 10:39:03 -4427.601384 0.0027 MDMin: 82 10:39:04 -4427.601388 0.0026 MDMin: 83 10:39:06 -4427.601394 0.0030 MDMin: 84 10:39:08 -4427.601398 0.0040 MDMin: 85 10:39:10 -4427.601403 0.0038 MDMin: 86 10:39:12 -4427.601406 0.0032 MDMin: 87 10:39:13 -4427.601409 0.0035 MDMin: 88 10:39:15 -4427.601411 0.0046 MDMin: 89 10:39:16 -4427.601415 0.0051 MDMin: 90 10:39:17 -4427.601416 0.0044 MDMin: 91 10:39:17 -4427.601419 0.0032 MDMin: 92 10:39:19 -4427.601421 0.0031 MDMin: 93 10:39:21 -4427.601424 0.0034 MDMin: 94 10:39:23 -4427.601425 0.0036 MDMin: 95 10:39:23 -4427.601428 0.0034 MDMin: 96 10:39:25 -4427.601429 0.0032 MDMin: 97 10:39:26 -4427.601432 0.0028 MDMin: 98 10:39:28 -4427.601433 0.0029 MDMin: 99 10:39:29 -4427.601435 0.0028 MDMin: 100 10:39:30 -4427.601436 0.0030 MDMin: 101 10:39:32 -4427.601439 0.0026 MDMin: 102 10:39:33 -4427.601439 0.0025 MDMin: 103 10:39:34 -4427.601441 0.0023 MDMin: 104 10:39:35 -4427.601442 0.0025 MDMin: 105 10:39:36 -4427.601444 0.0024 MDMin: 106 10:39:37 -4427.601444 0.0025 MDMin: 107 10:39:38 -4427.601446 0.0021 MDMin: 108 10:39:39 -4427.601447 0.0022 MDMin: 109 10:39:40 -4427.601448 0.0020 MDMin: 110 10:39:41 -4427.601449 0.0018 MDMin: 111 10:39:42 -4427.601450 0.0016 MDMin: 112 10:39:43 -4427.601450 0.0016 MDMin: 113 10:39:44 -4427.601452 0.0017 MDMin: 114 10:39:46 -4427.601452 0.0017 MDMin: 115 10:39:47 -4427.601453 0.0016 MDMin: 116 10:39:48 -4427.601454 0.0015 MDMin: 117 10:39:49 -4427.601455 0.0014 MDMin: 118 10:39:50 -4427.601455 0.0013 MDMin: 119 10:39:51 -4427.601456 0.0013 MDMin: 120 10:39:52 -4427.601456 0.0013 MDMin: 121 10:39:53 -4427.601457 0.0013 MDMin: 122 10:39:55 -4427.601457 0.0013 MDMin: 123 10:39:56 -4427.601458 0.0013 MDMin: 124 10:39:57 -4427.601458 0.0013 MDMin: 125 10:39:58 -4427.601458 0.0013 MDMin: 126 10:39:59 -4427.601458 0.0013 MDMin: 127 10:40:00 -4427.601459 0.0013 MDMin: 128 10:40:01 -4427.601459 0.0013 MDMin: 129 10:40:02 -4427.601460 0.0013 MDMin: 130 10:40:03 -4427.601460 0.0014 MDMin: 131 10:40:04 -4427.601460 0.0013 MDMin: 132 10:40:05 -4427.601460 0.0012 MDMin: 133 10:40:06 -4427.601460 0.0012 MDMin: 134 10:40:07 -4427.601460 0.0013 MDMin: 135 10:40:08 -4427.601460 0.0013 MDMin: 136 10:40:09 -4427.601460 0.0013 MDMin: 137 10:40:10 -4427.601460 0.0013 MDMin: 138 10:40:11 -4427.601460 0.0013 MDMin: 139 10:40:12 -4427.601460 0.0013 MDMin: 140 10:40:13 -4427.601460 0.0013 MDMin: 141 10:40:14 -4427.601460 0.0013 MDMin: 142 10:40:15 -4427.601460 0.0012 MDMin: 143 10:40:16 -4427.601460 0.0012 MDMin: 144 10:40:17 -4427.601460 0.0012 MDMin: 145 10:40:18 -4427.601460 0.0012 MDMin: 146 10:40:18 -4427.601460 0.0012 MDMin: 147 10:40:19 -4427.601460 0.0012 MDMin: 148 10:40:20 -4427.601460 0.0012 MDMin: 149 10:40:22 -4427.601460 0.0012 MDMin: 150 10:40:23 -4427.601460 0.0012 MDMin: 151 10:40:24 -4427.601459 0.0012 MDMin: 152 10:40:25 -4427.601459 0.0012 MDMin: 153 10:40:27 -4427.601459 0.0012 MDMin: 154 10:40:27 -4427.601459 0.0012 MDMin: 155 10:40:28 -4427.601459 0.0012 MDMin: 156 10:40:29 -4427.601459 0.0012 MDMin: 157 10:40:30 -4427.601459 0.0012 MDMin: 158 10:40:31 -4427.601459 0.0012 MDMin: 159 10:40:31 -4427.601458 0.0012 MDMin: 160 10:40:32 -4427.601458 0.0012 MDMin: 161 10:40:32 -4427.601458 0.0012 MDMin: 162 10:40:33 -4427.601458 0.0012 MDMin: 163 10:40:33 -4427.601458 0.0012 MDMin: 164 10:40:34 -4427.601458 0.0012 MDMin: 165 10:40:34 -4427.601457 0.0011 MDMin: 166 10:40:35 -4427.601457 0.0011 MDMin: 167 10:40:35 -4427.601457 0.0011 MDMin: 168 10:40:36 -4427.601457 0.0011 MDMin: 169 10:40:37 -4427.601457 0.0011 MDMin: 170 10:40:37 -4427.601457 0.0011 MDMin: 171 10:40:38 -4427.601456 0.0011 MDMin: 172 10:40:38 -4427.601456 0.0011 MDMin: 173 10:40:39 -4427.601456 0.0011 MDMin: 174 10:40:39 -4427.601456 0.0011 MDMin: 175 10:40:40 -4427.601456 0.0011 MDMin: 176 10:40:40 -4427.601456 0.0011 MDMin: 177 10:40:41 -4427.601456 0.0011 MDMin: 178 10:40:41 -4427.601456 0.0011 MDMin: 179 10:40:42 -4427.601455 0.0011 MDMin: 180 10:40:42 -4427.601455 0.0011 MDMin: 181 10:40:43 -4427.601455 0.0011 MDMin: 182 10:40:44 -4427.601455 0.0011 MDMin: 183 10:40:44 -4427.601455 0.0011 MDMin: 184 10:40:45 -4427.601455 0.0011 MDMin: 185 10:40:46 -4427.601454 0.0011 MDMin: 186 10:40:46 -4427.601454 0.0011 MDMin: 187 10:40:47 -4427.601454 0.0011 MDMin: 188 10:40:47 -4427.601454 0.0011 MDMin: 189 10:40:48 -4427.601454 0.0011 MDMin: 190 10:40:48 -4427.601454 0.0011 MDMin: 191 10:40:49 -4427.601453 0.0011 MDMin: 192 10:40:50 -4427.601454 0.0011 MDMin: 193 10:40:51 -4427.601453 0.0011 MDMin: 194 10:40:51 -4427.601453 0.0011 MDMin: 195 10:40:52 -4427.601453 0.0011 MDMin: 196 10:40:52 -4427.601453 0.0011 MDMin: 197 10:40:53 -4427.601453 0.0011 MDMin: 198 10:40:53 -4427.601453 0.0011 MDMin: 199 10:40:54 -4427.601452 0.0011 MDMin: 200 10:40:55 -4427.601452 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4427.598305 Iterations: 15 Function evaluations: 30 Formation Energy: 2.268547626005784 Migration Energy: 1.1240039500771672 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1212767107872423, 2.269249329065815] [6, 1.1231026821860723, 2.2687501437453648] [7, 1.1240039500771672, 2.268547626005784] [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: [1.1212767107872423, 1.1231026821860723] Fitting Results: (array([ 1.12561088, -0.54177173]), 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: [1.1231026821860723, 1.1240039500771672] Fitting Results: (array([ 1.12553682, -0.52577272]), 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: [1.1212767107872423, 1.1231026821860723, 1.1240039500771672] Fitting Results: (array([ 1.12557768, -0.5371278 ]), array([2.12795839e-10]), 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: [2.269249329065815, 2.2687501437453648] Fitting Results: (array([2.26806445, 0.14810993]), 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: [2.2687501437453648, 2.268547626005784] Fitting Results: (array([2.26820319, 0.11814279]), 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: [2.269249329065815, 2.2687501437453648, 2.268547626005784] Fitting Results: (array([2.26812664, 0.13941155]), array([7.4656453e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1255368151517855, 4.086432587935285e-05] Vacancy Formation Energy: [2.26820318638571, 7.654140838964096e-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" 1.1255368151517855 "source-unit" "eV" "source-std-uncert-value" 4.086432587935285e-05 } "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" [ "hcp" ] } "host-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "host-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "host-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } } { "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" 2.26820318638571 "source-unit" "eV" "source-std-uncert-value" 7.654140838964096e-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" [ "hcp" ] } "host-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "host-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "host-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "host-space-group" { "source-value" "P63/mmc" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "host-wyckoff-species" { "source-value" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.937199582279815 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.22039986591263 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.2203998659126296 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.215353032512308 "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" 120.00000000000001 "source-unit" "degree" } "reservoir-space-group" { "source-value" "P63/mmc" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2d" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.6666666666666666 0.3333333333333333 0.25 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Zr" ] } } ]