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: Zn LennardJones612_UniversalShifted__MO_959249795837_002 hcp [2.3614177108, 4.0615732686] 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 03:25:49 -386.972202 5.2776 MDMin: 1 03:25:49 -388.213108 1.9573 MDMin: 2 03:25:49 -388.362813 3.1170 MDMin: 3 03:25:50 -388.496681 0.9505 MDMin: 4 03:25:50 -388.531419 1.8475 MDMin: 5 03:25:50 -388.550095 0.3693 MDMin: 6 03:25:50 -388.567714 0.7436 MDMin: 7 03:25:51 -388.574431 0.1451 MDMin: 8 03:25:51 -388.583677 0.2761 MDMin: 9 03:25:51 -388.590183 0.6105 MDMin: 10 03:25:52 -388.594063 0.3177 MDMin: 11 03:25:52 -388.596960 0.1866 MDMin: 12 03:25:52 -388.600463 0.3443 MDMin: 13 03:25:52 -388.602709 0.5812 MDMin: 14 03:25:53 -388.605633 0.3057 MDMin: 15 03:25:53 -388.607369 0.2033 MDMin: 16 03:25:53 -388.609463 0.3127 MDMin: 17 03:25:53 -388.611300 0.5153 MDMin: 18 03:25:54 -388.612600 0.2924 MDMin: 19 03:25:54 -388.613607 0.1536 MDMin: 20 03:25:54 -388.615086 0.2491 MDMin: 21 03:25:54 -388.616513 0.4207 MDMin: 22 03:25:55 -388.617348 0.2526 MDMin: 23 03:25:55 -388.618019 0.1015 MDMin: 24 03:25:55 -388.619111 0.1586 MDMin: 25 03:25:55 -388.620268 0.2954 MDMin: 26 03:25:56 -388.620893 0.2000 MDMin: 27 03:25:56 -388.621328 0.0514 MDMin: 28 03:25:56 -388.622147 0.0853 MDMin: 29 03:25:56 -388.623134 0.2253 MDMin: 30 03:25:56 -388.623633 0.2400 MDMin: 31 03:25:57 -388.623890 0.0275 MDMin: 32 03:25:57 -388.624530 0.0441 MDMin: 33 03:25:57 -388.625457 0.1625 MDMin: 34 03:25:57 -388.626062 0.3713 MDMin: 35 03:25:57 -388.626249 0.0300 MDMin: 36 03:25:58 -388.626620 0.0391 MDMin: 37 03:25:58 -388.627207 0.1147 MDMin: 38 03:25:58 -388.627666 0.2645 MDMin: 39 03:25:58 -388.627826 0.0618 MDMin: 40 03:25:59 -388.628034 0.0406 MDMin: 41 03:25:59 -388.628404 0.0879 MDMin: 42 03:25:59 -388.628769 0.1979 MDMin: 43 03:25:59 -388.628928 0.1033 MDMin: 44 03:26:00 -388.629051 0.0223 MDMin: 45 03:26:00 -388.629323 0.0416 MDMin: 46 03:26:00 -388.629698 0.1259 MDMin: 47 03:26:01 -388.629915 0.2008 MDMin: 48 03:26:01 -388.629995 0.0116 MDMin: 49 03:26:01 -388.630219 0.0111 MDMin: 50 03:26:01 -388.630568 0.0104 MDMin: 51 03:26:02 -388.631014 0.0309 MDMin: 52 03:26:02 -388.631418 0.2094 MDMin: 53 03:26:02 -388.631493 0.1101 MDMin: 54 03:26:02 -388.631538 0.0084 MDMin: 55 03:26:03 -388.631675 0.0174 MDMin: 56 03:26:03 -388.631872 0.0615 MDMin: 57 03:26:03 -388.632015 0.1664 MDMin: 58 03:26:03 -388.632057 0.0215 MDMin: 59 03:26:03 -388.632125 0.0194 MDMin: 60 03:26:03 -388.632242 0.0463 MDMin: 61 03:26:04 -388.632351 0.1089 MDMin: 62 03:26:04 -388.632394 0.0438 MDMin: 63 03:26:04 -388.632433 0.0128 MDMin: 64 03:26:04 -388.632514 0.0226 MDMin: 65 03:26:04 -388.632620 0.0641 MDMin: 66 03:26:05 -388.632680 0.0857 MDMin: 67 03:26:05 -388.632704 0.0057 MDMin: 68 03:26:05 -388.632771 0.0056 MDMin: 69 03:26:05 -388.632876 0.0139 MDMin: 70 03:26:05 -388.633001 0.0742 MDMin: 71 03:26:06 -388.633056 0.1565 MDMin: 72 03:26:06 -388.633072 0.0141 MDMin: 73 03:26:06 -388.633129 0.0356 MDMin: 74 03:26:06 -388.633183 0.0919 MDMin: 75 03:26:06 -388.633204 0.0403 MDMin: 76 03:26:07 -388.633221 0.0073 MDMin: 77 03:26:07 -388.633259 0.0133 MDMin: 78 03:26:07 -388.633314 0.0438 MDMin: 79 03:26:07 -388.633353 0.0982 MDMin: 80 03:26:07 -388.633365 0.0062 MDMin: 81 03:26:08 -388.633392 0.0091 MDMin: 82 03:26:08 -388.633434 0.0275 MDMin: 83 03:26:08 -388.633473 0.0839 MDMin: 84 03:26:08 -388.633485 0.0276 MDMin: 85 03:26:08 -388.633494 0.0037 MDMin: 86 03:26:09 -388.633518 0.0063 MDMin: 87 03:26:09 -388.633553 0.0218 MDMin: 88 03:26:09 -388.633585 0.0773 MDMin: 89 03:26:09 -388.633594 0.0251 MDMin: 90 03:26:09 -388.633600 0.0031 MDMin: 91 03:26:10 -388.633617 0.0031 MDMin: 92 03:26:10 -388.633642 0.0103 MDMin: 93 03:26:10 -388.633671 0.0503 MDMin: 94 03:26:10 -388.633682 0.0719 MDMin: 95 03:26:11 -388.633685 0.0086 MDMin: 96 03:26:11 -388.633698 0.0185 MDMin: 97 03:26:11 -388.633711 0.0486 MDMin: 98 03:26:11 -388.633716 0.0302 MDMin: 99 03:26:12 -388.633719 0.0026 MDMin: 100 03:26:12 -388.633727 0.0025 MDMin: 101 03:26:12 -388.633739 0.0053 MDMin: 102 03:26:12 -388.633753 0.0264 MDMin: 103 03:26:13 -388.633759 0.0537 MDMin: 104 03:26:13 -388.633760 0.0074 MDMin: 105 03:26:13 -388.633765 0.0173 MDMin: 106 03:26:13 -388.633769 0.0348 MDMin: 107 03:26:13 -388.633771 0.0090 MDMin: 108 03:26:13 -388.633773 0.0066 MDMin: 109 03:26:14 -388.633775 0.0123 MDMin: 110 03:26:14 -388.633778 0.0243 MDMin: 111 03:26:14 -388.633779 0.0126 MDMin: 112 03:26:14 -388.633780 0.0062 MDMin: 113 03:26:15 -388.633781 0.0104 MDMin: 114 03:26:15 -388.633782 0.0238 MDMin: 115 03:26:15 -388.633782 0.0204 MDMin: 116 03:26:15 -388.633782 0.0040 MDMin: 117 03:26:16 -388.633782 0.0062 MDMin: 118 03:26:16 -388.633782 0.0182 MDMin: 119 03:26:16 -388.633781 0.0333 MDMin: 120 03:26:16 -388.633781 0.0030 MDMin: 121 03:26:16 -388.633780 0.0049 MDMin: 122 03:26:16 -388.633778 0.0157 MDMin: 123 03:26:16 -388.633777 0.0376 MDMin: 124 03:26:17 -388.633776 0.0062 MDMin: 125 03:26:17 -388.633775 0.0062 MDMin: 126 03:26:17 -388.633772 0.0142 MDMin: 127 03:26:18 -388.633770 0.0272 MDMin: 128 03:26:18 -388.633769 0.0082 MDMin: 129 03:26:18 -388.633767 0.0058 MDMin: 130 03:26:19 -388.633765 0.0108 MDMin: 131 03:26:19 -388.633762 0.0204 MDMin: 132 03:26:19 -388.633760 0.0097 MDMin: 133 03:26:20 -388.633759 0.0044 MDMin: 134 03:26:20 -388.633756 0.0072 MDMin: 135 03:26:20 -388.633752 0.0154 MDMin: 136 03:26:20 -388.633750 0.0117 MDMin: 137 03:26:20 -388.633748 0.0025 MDMin: 138 03:26:21 -388.633745 0.0042 MDMin: 139 03:26:21 -388.633740 0.0122 MDMin: 140 03:26:21 -388.633736 0.0194 MDMin: 141 03:26:21 -388.633735 0.0013 MDMin: 142 03:26:22 -388.633731 0.0020 MDMin: 143 03:26:22 -388.633725 0.0069 MDMin: 144 03:26:22 -388.633718 0.0250 MDMin: 145 03:26:22 -388.633716 0.0112 MDMin: 146 03:26:22 -388.633714 0.0013 MDMin: 147 03:26:23 -388.633710 0.0018 MDMin: 148 03:26:23 -388.633703 0.0065 MDMin: 149 03:26:23 -388.633695 0.0238 MDMin: 150 03:26:23 -388.633693 0.0086 MDMin: 151 03:26:24 -388.633692 0.0012 MDMin: 152 03:26:24 -388.633687 0.0014 MDMin: 153 03:26:24 -388.633679 0.0045 MDMin: 154 03:26:24 -388.633670 0.0189 MDMin: 155 03:26:25 -388.633668 0.0115 MDMin: 156 03:26:25 -388.633666 0.0012 MDMin: 157 03:26:25 -388.633661 0.0019 MDMin: 158 03:26:26 -388.633653 0.0066 MDMin: 159 03:26:26 -388.633646 0.0194 MDMin: 160 03:26:26 -388.633644 0.0033 MDMin: 161 03:26:26 -388.633641 0.0023 MDMin: 162 03:26:27 -388.633635 0.0054 MDMin: 163 03:26:27 -388.633629 0.0136 MDMin: 164 03:26:27 -388.633626 0.0077 MDMin: 165 03:26:27 -388.633624 0.0011 MDMin: 166 03:26:28 -388.633619 0.0014 MDMin: 167 03:26:28 -388.633611 0.0049 MDMin: 168 03:26:28 -388.633603 0.0170 MDMin: 169 03:26:28 -388.633601 0.0053 MDMin: 170 03:26:29 -388.633599 0.0010 MDMin: 171 03:26:29 -388.633594 0.0010 MDMin: 172 03:26:29 -388.633585 0.0010 MDMin: 173 03:26:29 -388.633573 0.0022 MDMin: 174 03:26:30 -388.633559 0.0140 MDMin: 175 03:26:30 -388.633556 0.0096 MDMin: 176 03:26:30 -388.633554 0.0011 MDMin: 177 03:26:30 -388.633549 0.0018 MDMin: 178 03:26:31 -388.633541 0.0057 MDMin: 179 03:26:31 -388.633536 0.0099 MDMin: 180 03:26:31 -388.633534 0.0010 MDMin: 181 03:26:32 -388.633529 0.0011 MDMin: 182 03:26:32 -388.633521 0.0033 MDMin: 183 03:26:32 -388.633513 0.0110 MDMin: 184 03:26:32 -388.633510 0.0026 MDMin: 185 03:26:33 -388.633508 0.0010 Optimization terminated successfully. Current function value: 388.626021 Iterations: 15 Function evaluations: 30 Formation Energy: 1.54789003666 Migration Energy: 0.94401147966 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 03:26:37 -672.844832 5.2899 MDMin: 1 03:26:37 -674.089762 1.9607 MDMin: 2 03:26:37 -674.236649 3.1449 MDMin: 3 03:26:37 -674.372263 0.9574 MDMin: 4 03:26:38 -674.405357 1.8586 MDMin: 5 03:26:38 -674.423536 0.3739 MDMin: 6 03:26:38 -674.439879 0.7555 MDMin: 7 03:26:39 -674.445870 0.1712 MDMin: 8 03:26:39 -674.454911 0.2693 MDMin: 9 03:26:40 -674.461407 0.6298 MDMin: 10 03:26:40 -674.464775 0.3050 MDMin: 11 03:26:41 -674.467432 0.1771 MDMin: 12 03:26:41 -674.470642 0.3194 MDMin: 13 03:26:41 -674.472913 0.5278 MDMin: 14 03:26:42 -674.475391 0.2984 MDMin: 15 03:26:42 -674.476993 0.1970 MDMin: 16 03:26:43 -674.478949 0.2951 MDMin: 17 03:26:43 -674.480693 0.4864 MDMin: 18 03:26:43 -674.481898 0.2918 MDMin: 19 03:26:44 -674.482842 0.1492 MDMin: 20 03:26:44 -674.484243 0.2426 MDMin: 21 03:26:44 -674.485610 0.4092 MDMin: 22 03:26:44 -674.486407 0.2528 MDMin: 23 03:26:44 -674.487040 0.0971 MDMin: 24 03:26:45 -674.488088 0.1535 MDMin: 25 03:26:45 -674.489212 0.2872 MDMin: 26 03:26:45 -674.489818 0.1999 MDMin: 27 03:26:46 -674.490231 0.0473 MDMin: 28 03:26:46 -674.491028 0.0843 MDMin: 29 03:26:47 -674.492007 0.2236 MDMin: 30 03:26:47 -674.492503 0.2480 MDMin: 31 03:26:48 -674.492751 0.0254 MDMin: 32 03:26:48 -674.493381 0.0404 MDMin: 33 03:26:48 -674.494305 0.1506 MDMin: 34 03:26:49 -674.494932 0.3713 MDMin: 35 03:26:49 -674.495120 0.0413 MDMin: 36 03:26:49 -674.495438 0.0407 MDMin: 37 03:26:50 -674.495970 0.1080 MDMin: 38 03:26:50 -674.496423 0.2428 MDMin: 39 03:26:51 -674.496596 0.0823 MDMin: 40 03:26:51 -674.496772 0.0328 MDMin: 41 03:26:52 -674.497123 0.0669 MDMin: 42 03:26:52 -674.497536 0.1755 MDMin: 43 03:26:53 -674.497730 0.1528 MDMin: 44 03:26:53 -674.497829 0.0134 MDMin: 45 03:26:53 -674.498111 0.0128 MDMin: 46 03:26:54 -674.498550 0.0120 MDMin: 47 03:26:54 -674.499105 0.0510 MDMin: 48 03:26:54 -674.499551 0.2761 MDMin: 49 03:26:55 -674.499624 0.0487 MDMin: 50 03:26:55 -674.499681 0.0098 MDMin: 51 03:26:56 -674.499851 0.0095 MDMin: 52 03:26:56 -674.500103 0.0164 MDMin: 53 03:26:57 -674.500414 0.0902 MDMin: 54 03:26:57 -674.500538 0.1510 MDMin: 55 03:26:57 -674.500582 0.0115 MDMin: 56 03:26:58 -674.500716 0.0263 MDMin: 57 03:26:58 -674.500885 0.0879 MDMin: 58 03:26:59 -674.500971 0.1202 MDMin: 59 03:26:59 -674.501005 0.0096 MDMin: 60 03:27:00 -674.501106 0.0184 MDMin: 61 03:27:00 -674.501249 0.0662 MDMin: 62 03:27:00 -674.501342 0.1512 MDMin: 63 03:27:01 -674.501377 0.0085 MDMin: 64 03:27:01 -674.501443 0.0137 MDMin: 65 03:27:02 -674.501546 0.0428 MDMin: 66 03:27:02 -674.501629 0.1128 MDMin: 67 03:27:03 -674.501659 0.0308 MDMin: 68 03:27:03 -674.501693 0.0179 MDMin: 69 03:27:03 -674.501758 0.0355 MDMin: 70 03:27:04 -674.501828 0.0869 MDMin: 71 03:27:04 -674.501861 0.0573 MDMin: 72 03:27:05 -674.501883 0.0066 MDMin: 73 03:27:05 -674.501935 0.0122 MDMin: 74 03:27:05 -674.502016 0.0410 MDMin: 75 03:27:06 -674.502082 0.1201 MDMin: 76 03:27:06 -674.502102 0.0256 MDMin: 77 03:27:07 -674.502125 0.0116 MDMin: 78 03:27:07 -674.502172 0.0231 MDMin: 79 03:27:07 -674.502231 0.0687 MDMin: 80 03:27:08 -674.502260 0.0722 MDMin: 81 03:27:08 -674.502273 0.0040 MDMin: 82 03:27:09 -674.502313 0.0071 MDMin: 83 03:27:09 -674.502373 0.0258 MDMin: 84 03:27:09 -674.502432 0.1035 MDMin: 85 03:27:10 -674.502448 0.0452 MDMin: 86 03:27:10 -674.502458 0.0035 MDMin: 87 03:27:11 -674.502489 0.0066 MDMin: 88 03:27:11 -674.502537 0.0237 MDMin: 89 03:27:11 -674.502583 0.0937 MDMin: 90 03:27:12 -674.502597 0.0425 MDMin: 91 03:27:12 -674.502605 0.0032 MDMin: 92 03:27:13 -674.502630 0.0061 MDMin: 93 03:27:13 -674.502668 0.0221 MDMin: 94 03:27:13 -674.502705 0.0868 MDMin: 95 03:27:14 -674.502716 0.0389 MDMin: 96 03:27:14 -674.502723 0.0029 MDMin: 97 03:27:15 -674.502743 0.0054 MDMin: 98 03:27:15 -674.502773 0.0199 MDMin: 99 03:27:16 -674.502803 0.0797 MDMin: 100 03:27:16 -674.502812 0.0381 MDMin: 101 03:27:17 -674.502817 0.0027 MDMin: 102 03:27:17 -674.502833 0.0052 MDMin: 103 03:27:17 -674.502858 0.0192 MDMin: 104 03:27:18 -674.502881 0.0751 MDMin: 105 03:27:18 -674.502888 0.0332 MDMin: 106 03:27:19 -674.502892 0.0024 MDMin: 107 03:27:19 -674.502905 0.0043 MDMin: 108 03:27:20 -674.502924 0.0162 MDMin: 109 03:27:20 -674.502943 0.0676 MDMin: 110 03:27:20 -674.502949 0.0364 MDMin: 111 03:27:21 -674.502952 0.0025 MDMin: 112 03:27:21 -674.502962 0.0048 MDMin: 113 03:27:22 -674.502976 0.0178 MDMin: 114 03:27:22 -674.502990 0.0667 MDMin: 115 03:27:22 -674.502994 0.0259 MDMin: 116 03:27:23 -674.502996 0.0020 MDMin: 117 03:27:23 -674.503004 0.0034 MDMin: 118 03:27:24 -674.503015 0.0126 MDMin: 119 03:27:24 -674.503027 0.0564 MDMin: 120 03:27:24 -674.503030 0.0407 MDMin: 121 03:27:25 -674.503032 0.0028 MDMin: 122 03:27:25 -674.503037 0.0056 MDMin: 123 03:27:26 -674.503045 0.0207 MDMin: 124 03:27:26 -674.503052 0.0653 MDMin: 125 03:27:27 -674.503054 0.0141 MDMin: 126 03:27:27 -674.503055 0.0029 MDMin: 127 03:27:27 -674.503059 0.0057 MDMin: 128 03:27:27 -674.503065 0.0201 MDMin: 129 03:27:28 -674.503069 0.0531 MDMin: 130 03:27:28 -674.503070 0.0069 MDMin: 131 03:27:29 -674.503072 0.0065 MDMin: 132 03:27:29 -674.503075 0.0154 MDMin: 133 03:27:29 -674.503077 0.0365 MDMin: 134 03:27:30 -674.503078 0.0156 MDMin: 135 03:27:30 -674.503079 0.0046 MDMin: 136 03:27:31 -674.503081 0.0081 MDMin: 137 03:27:31 -674.503083 0.0234 MDMin: 138 03:27:32 -674.503084 0.0319 MDMin: 139 03:27:32 -674.503084 0.0015 MDMin: 140 03:27:33 -674.503085 0.0014 MDMin: 141 03:27:33 -674.503087 0.0024 MDMin: 142 03:27:33 -674.503088 0.0125 MDMin: 143 03:27:34 -674.503088 0.0461 MDMin: 144 03:27:34 -674.503088 0.0029 MDMin: 145 03:27:35 -674.503088 0.0067 MDMin: 146 03:27:35 -674.503087 0.0208 MDMin: 147 03:27:35 -674.503087 0.0180 MDMin: 148 03:27:36 -674.503087 0.0019 MDMin: 149 03:27:36 -674.503086 0.0037 MDMin: 150 03:27:37 -674.503085 0.0123 MDMin: 151 03:27:37 -674.503083 0.0289 MDMin: 152 03:27:37 -674.503083 0.0024 MDMin: 153 03:27:38 -674.503082 0.0033 MDMin: 154 03:27:38 -674.503080 0.0095 MDMin: 155 03:27:39 -674.503079 0.0248 MDMin: 156 03:27:39 -674.503078 0.0078 MDMin: 157 03:27:40 -674.503077 0.0035 MDMin: 158 03:27:40 -674.503075 0.0066 MDMin: 159 03:27:41 -674.503073 0.0183 MDMin: 160 03:27:41 -674.503072 0.0187 MDMin: 161 03:27:41 -674.503071 0.0012 MDMin: 162 03:27:42 -674.503069 0.0012 MDMin: 163 03:27:42 -674.503066 0.0020 MDMin: 164 03:27:43 -674.503061 0.0110 MDMin: 165 03:27:43 -674.503057 0.0369 MDMin: 166 03:27:44 -674.503056 0.0026 MDMin: 167 03:27:44 -674.503053 0.0061 MDMin: 168 03:27:45 -674.503050 0.0156 MDMin: 169 03:27:45 -674.503049 0.0080 MDMin: 170 03:27:45 -674.503048 0.0015 MDMin: 171 03:27:46 -674.503045 0.0028 MDMin: 172 03:27:46 -674.503041 0.0095 MDMin: 173 03:27:47 -674.503037 0.0240 MDMin: 174 03:27:47 -674.503036 0.0033 MDMin: 175 03:27:47 -674.503034 0.0036 MDMin: 176 03:27:48 -674.503031 0.0090 MDMin: 177 03:27:48 -674.503027 0.0196 MDMin: 178 03:27:49 -674.503026 0.0062 MDMin: 179 03:27:49 -674.503024 0.0035 MDMin: 180 03:27:49 -674.503021 0.0064 MDMin: 181 03:27:50 -674.503018 0.0143 MDMin: 182 03:27:50 -674.503016 0.0094 MDMin: 183 03:27:51 -674.503015 0.0018 MDMin: 184 03:27:51 -674.503012 0.0029 MDMin: 185 03:27:52 -674.503007 0.0085 MDMin: 186 03:27:52 -674.503004 0.0137 MDMin: 187 03:27:53 -674.503003 0.0011 MDMin: 188 03:27:53 -674.503000 0.0017 MDMin: 189 03:27:53 -674.502995 0.0058 MDMin: 190 03:27:54 -674.502990 0.0188 MDMin: 191 03:27:54 -674.502989 0.0067 MDMin: 192 03:27:55 -674.502987 0.0009 Optimization terminated successfully. Current function value: 674.495509 Iterations: 15 Function evaluations: 30 Formation Energy: 1.54707194765 Migration Energy: 0.952699139872 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 03:28:01 -1071.814558 5.2953 MDMin: 1 03:28:01 -1073.061188 1.9627 MDMin: 2 03:28:02 -1073.207374 3.1625 MDMin: 3 03:28:03 -1073.343761 0.9611 MDMin: 4 03:28:03 -1073.376659 1.8651 MDMin: 5 03:28:04 -1073.394552 0.3752 MDMin: 6 03:28:04 -1073.410205 0.7627 MDMin: 7 03:28:05 -1073.415734 0.1910 MDMin: 8 03:28:05 -1073.424592 0.2861 MDMin: 9 03:28:05 -1073.430881 0.6026 MDMin: 10 03:28:06 -1073.433993 0.2604 MDMin: 11 03:28:07 -1073.436533 0.2025 MDMin: 12 03:28:07 -1073.439506 0.3204 MDMin: 13 03:28:08 -1073.441719 0.4775 MDMin: 14 03:28:09 -1073.443826 0.2793 MDMin: 15 03:28:09 -1073.445384 0.2248 MDMin: 16 03:28:10 -1073.447192 0.3168 MDMin: 17 03:28:11 -1073.448748 0.4307 MDMin: 18 03:28:11 -1073.449869 0.2607 MDMin: 19 03:28:12 -1073.450879 0.1839 MDMin: 20 03:28:13 -1073.452183 0.2806 MDMin: 21 03:28:13 -1073.453325 0.3591 MDMin: 22 03:28:14 -1073.454078 0.2086 MDMin: 23 03:28:14 -1073.454821 0.1393 MDMin: 24 03:28:15 -1073.455802 0.2049 MDMin: 25 03:28:16 -1073.456667 0.2553 MDMin: 26 03:28:16 -1073.457221 0.1431 MDMin: 27 03:28:17 -1073.457782 0.0964 MDMin: 28 03:28:17 -1073.458526 0.1288 MDMin: 29 03:28:18 -1073.459179 0.1853 MDMin: 30 03:28:19 -1073.459592 0.1285 MDMin: 31 03:28:19 -1073.460014 0.0979 MDMin: 32 03:28:20 -1073.460580 0.1564 MDMin: 33 03:28:21 -1073.461078 0.2099 MDMin: 34 03:28:21 -1073.461394 0.1289 MDMin: 35 03:28:22 -1073.461724 0.0929 MDMin: 36 03:28:22 -1073.462172 0.1413 MDMin: 37 03:28:23 -1073.462570 0.1900 MDMin: 38 03:28:24 -1073.462825 0.1117 MDMin: 39 03:28:24 -1073.463091 0.0838 MDMin: 40 03:28:25 -1073.463455 0.1203 MDMin: 41 03:28:25 -1073.463785 0.1714 MDMin: 42 03:28:26 -1073.463995 0.0997 MDMin: 43 03:28:27 -1073.464211 0.0736 MDMin: 44 03:28:27 -1073.464512 0.1054 MDMin: 45 03:28:28 -1073.464789 0.1539 MDMin: 46 03:28:29 -1073.464965 0.0914 MDMin: 47 03:28:29 -1073.465142 0.0646 MDMin: 48 03:28:30 -1073.465391 0.0922 MDMin: 49 03:28:31 -1073.465628 0.1395 MDMin: 50 03:28:31 -1073.465777 0.0857 MDMin: 51 03:28:32 -1073.465922 0.0566 MDMin: 52 03:28:33 -1073.466131 0.0804 MDMin: 53 03:28:33 -1073.466337 0.1279 MDMin: 54 03:28:34 -1073.466465 0.0825 MDMin: 55 03:28:35 -1073.466582 0.0490 MDMin: 56 03:28:35 -1073.466759 0.0692 MDMin: 57 03:28:36 -1073.466942 0.1185 MDMin: 58 03:28:37 -1073.467053 0.0822 MDMin: 59 03:28:37 -1073.467147 0.0409 MDMin: 60 03:28:38 -1073.467298 0.0577 MDMin: 61 03:28:39 -1073.467465 0.1104 MDMin: 62 03:28:39 -1073.467565 0.0860 MDMin: 63 03:28:40 -1073.467638 0.0313 MDMin: 64 03:28:40 -1073.467769 0.0447 MDMin: 65 03:28:41 -1073.467930 0.1014 MDMin: 66 03:28:42 -1073.468024 0.0976 MDMin: 67 03:28:43 -1073.468079 0.0190 MDMin: 68 03:28:43 -1073.468194 0.0283 MDMin: 69 03:28:44 -1073.468358 0.0825 MDMin: 70 03:28:44 -1073.468462 0.1274 MDMin: 71 03:28:45 -1073.468504 0.0109 MDMin: 72 03:28:45 -1073.468603 0.0162 MDMin: 73 03:28:46 -1073.468748 0.0545 MDMin: 74 03:28:47 -1073.468871 0.1447 MDMin: 75 03:28:47 -1073.468910 0.0326 MDMin: 76 03:28:48 -1073.468955 0.0165 MDMin: 77 03:28:49 -1073.469044 0.0352 MDMin: 78 03:28:49 -1073.469146 0.0944 MDMin: 79 03:28:50 -1073.469192 0.0773 MDMin: 80 03:28:50 -1073.469217 0.0057 MDMin: 81 03:28:51 -1073.469288 0.0055 MDMin: 82 03:28:52 -1073.469398 0.0053 MDMin: 83 03:28:52 -1073.469542 0.0201 MDMin: 84 03:28:53 -1073.469686 0.1377 MDMin: 85 03:28:54 -1073.469716 0.0993 MDMin: 86 03:28:54 -1073.469732 0.0045 MDMin: 87 03:28:55 -1073.469780 0.0079 MDMin: 88 03:28:55 -1073.469854 0.0321 MDMin: 89 03:28:56 -1073.469913 0.1138 MDMin: 90 03:28:57 -1073.469935 0.0351 MDMin: 91 03:28:57 -1073.469947 0.0040 MDMin: 92 03:28:58 -1073.469985 0.0039 MDMin: 93 03:28:58 -1073.470045 0.0090 MDMin: 94 03:28:59 -1073.470118 0.0531 MDMin: 95 03:29:00 -1073.470146 0.1293 MDMin: 96 03:29:00 -1073.470165 0.0071 MDMin: 97 03:29:00 -1073.470197 0.0145 MDMin: 98 03:29:01 -1073.470233 0.0493 MDMin: 99 03:29:01 -1073.470250 0.0737 MDMin: 100 03:29:01 -1073.470272 0.0061 MDMin: 101 03:29:02 -1073.470300 0.0123 MDMin: 102 03:29:02 -1073.470334 0.0432 MDMin: 103 03:29:03 -1073.470348 0.0806 MDMin: 104 03:29:03 -1073.470370 0.0068 MDMin: 105 03:29:04 -1073.470392 0.0104 MDMin: 106 03:29:04 -1073.470425 0.0300 MDMin: 107 03:29:05 -1073.470449 0.0664 MDMin: 108 03:29:05 -1073.470458 0.0113 MDMin: 109 03:29:06 -1073.470474 0.0138 MDMin: 110 03:29:07 -1073.470496 0.0341 MDMin: 111 03:29:07 -1073.470514 0.0615 MDMin: 112 03:29:08 -1073.470522 0.0198 MDMin: 113 03:29:08 -1073.470534 0.0189 MDMin: 114 03:29:08 -1073.470551 0.0368 MDMin: 115 03:29:09 -1073.470566 0.0547 MDMin: 116 03:29:09 -1073.470574 0.0205 MDMin: 117 03:29:10 -1073.470584 0.0173 MDMin: 118 03:29:10 -1073.470599 0.0309 MDMin: 119 03:29:11 -1073.470612 0.0463 MDMin: 120 03:29:11 -1073.470619 0.0216 MDMin: 121 03:29:12 -1073.470628 0.0169 MDMin: 122 03:29:13 -1073.470641 0.0285 MDMin: 123 03:29:13 -1073.470653 0.0428 MDMin: 124 03:29:13 -1073.470660 0.0229 MDMin: 125 03:29:14 -1073.470668 0.0161 MDMin: 126 03:29:14 -1073.470680 0.0252 MDMin: 127 03:29:15 -1073.470691 0.0389 MDMin: 128 03:29:15 -1073.470697 0.0236 MDMin: 129 03:29:16 -1073.470704 0.0145 MDMin: 130 03:29:16 -1073.470714 0.0215 MDMin: 131 03:29:16 -1073.470724 0.0349 MDMin: 132 03:29:17 -1073.470731 0.0241 MDMin: 133 03:29:17 -1073.470737 0.0125 MDMin: 134 03:29:18 -1073.470745 0.0176 MDMin: 135 03:29:19 -1073.470755 0.0308 MDMin: 136 03:29:19 -1073.470761 0.0244 MDMin: 137 03:29:20 -1073.470766 0.0099 MDMin: 138 03:29:21 -1073.470774 0.0136 MDMin: 139 03:29:21 -1073.470783 0.0265 MDMin: 140 03:29:22 -1073.470789 0.0249 MDMin: 141 03:29:22 -1073.470793 0.0069 MDMin: 142 03:29:23 -1073.470800 0.0098 MDMin: 143 03:29:23 -1073.470810 0.0229 MDMin: 144 03:29:24 -1073.470816 0.0288 MDMin: 145 03:29:25 -1073.470819 0.0057 MDMin: 146 03:29:25 -1073.470825 0.0082 MDMin: 147 03:29:26 -1073.470834 0.0221 MDMin: 148 03:29:27 -1073.470841 0.0382 MDMin: 149 03:29:27 -1073.470843 0.0061 MDMin: 150 03:29:28 -1073.470849 0.0079 MDMin: 151 03:29:28 -1073.470856 0.0208 MDMin: 152 03:29:29 -1073.470863 0.0409 MDMin: 153 03:29:30 -1073.470865 0.0092 MDMin: 154 03:29:30 -1073.470869 0.0088 MDMin: 155 03:29:31 -1073.470875 0.0193 MDMin: 156 03:29:32 -1073.470880 0.0362 MDMin: 157 03:29:32 -1073.470883 0.0133 MDMin: 158 03:29:33 -1073.470886 0.0091 MDMin: 159 03:29:33 -1073.470890 0.0164 MDMin: 160 03:29:34 -1073.470895 0.0308 MDMin: 161 03:29:35 -1073.470897 0.0174 MDMin: 162 03:29:35 -1073.470900 0.0076 MDMin: 163 03:29:36 -1073.470903 0.0117 MDMin: 164 03:29:36 -1073.470908 0.0240 MDMin: 165 03:29:37 -1073.470910 0.0202 MDMin: 166 03:29:38 -1073.470912 0.0045 MDMin: 167 03:29:38 -1073.470915 0.0073 MDMin: 168 03:29:39 -1073.470919 0.0199 MDMin: 169 03:29:40 -1073.470921 0.0286 MDMin: 170 03:29:40 -1073.470923 0.0043 MDMin: 171 03:29:41 -1073.470925 0.0067 MDMin: 172 03:29:41 -1073.470929 0.0188 MDMin: 173 03:29:42 -1073.470931 0.0309 MDMin: 174 03:29:43 -1073.470932 0.0042 MDMin: 175 03:29:43 -1073.470934 0.0059 MDMin: 176 03:29:44 -1073.470937 0.0162 MDMin: 177 03:29:44 -1073.470939 0.0315 MDMin: 178 03:29:45 -1073.470939 0.0066 MDMin: 179 03:29:46 -1073.470941 0.0066 MDMin: 180 03:29:46 -1073.470943 0.0150 MDMin: 181 03:29:47 -1073.470944 0.0282 MDMin: 182 03:29:47 -1073.470945 0.0102 MDMin: 183 03:29:48 -1073.470946 0.0071 MDMin: 184 03:29:49 -1073.470947 0.0133 MDMin: 185 03:29:49 -1073.470948 0.0255 MDMin: 186 03:29:50 -1073.470949 0.0143 MDMin: 187 03:29:51 -1073.470950 0.0064 MDMin: 188 03:29:51 -1073.470950 0.0106 MDMin: 189 03:29:52 -1073.470952 0.0232 MDMin: 190 03:29:52 -1073.470952 0.0198 MDMin: 191 03:29:53 -1073.470952 0.0043 MDMin: 192 03:29:54 -1073.470953 0.0068 MDMin: 193 03:29:54 -1073.470954 0.0190 MDMin: 194 03:29:55 -1073.470954 0.0292 MDMin: 195 03:29:55 -1073.470954 0.0028 MDMin: 196 03:29:56 -1073.470955 0.0044 MDMin: 197 03:29:57 -1073.470955 0.0135 MDMin: 198 03:29:57 -1073.470955 0.0343 MDMin: 199 03:29:58 -1073.470955 0.0080 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1073.463323 Iterations: 16 Function evaluations: 32 Formation Energy: 1.54667842602 Migration Energy: 0.956974414463 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9440114796602757, 1.5478900366585435] [6, 0.9526991398724931, 1.5470719476538761] [7, 0.9569744144625929, 1.5466784260188433] [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: [0.9440114796602757, 0.9526991398724931] Fitting Results: (array([ 0.96463274, -2.57765743]), 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: [0.9526991398724931, 0.9569744144625929] Fitting Results: (array([ 0.96424575, -2.49406727]), 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: [0.9440114796602757, 0.9526991398724931, 0.9569744144625929] Fitting Results: (array([ 0.96445925, -2.55339421]), array([5.80880725e-09]), 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: [1.5478900366585435, 1.5470719476538761] Fitting Results: (array([1.5459482, 0.2427297]), 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: [1.5470719476538761, 1.5466784260188433] Fitting Results: (array([1.54600913, 0.22956875]), 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: [1.5478900366585435, 1.5470719476538761, 1.5466784260188433] Fitting Results: (array([1.54597551, 0.23890955]), array([1.43996426e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9642457476237072, 0.00021385399541991716] Vacancy Formation Energy: [1.546009129379733, 3.47099553513445e-05] FIRE Uncertainty: 8.64777894094e-06 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.9642457476237072 "source-unit" "eV" "source-std-uncert-value" 0.00021385399541991716 } "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" 2.3614177108 "source-unit" "angstrom" } "host-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "host-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } } { "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" 1.546009129379733 "source-unit" "eV" "source-std-uncert-value" 3.47099553513445e-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" 2.3614177108 "source-unit" "angstrom" } "host-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "host-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -3.1415094186192456 "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" 2.3614177108 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3614177108 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.0615732686 "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" [ "Zn" ] } } ]