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: Co EAM_Dynamo_Zhou_Johnson_Co__MO_924630542818_004 hcp [2.4874942678700003, 4.19343905557] 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 13:57:49 -1092.430074 2.5494 MDMin: 1 13:57:50 -1092.859309 1.5733 MDMin: 2 13:57:50 -1093.220022 0.3945 MDMin: 3 13:57:50 -1093.298420 0.3303 MDMin: 4 13:57:50 -1093.332057 0.1830 MDMin: 5 13:57:50 -1093.348557 0.1992 MDMin: 6 13:57:50 -1093.358482 0.2205 MDMin: 7 13:57:50 -1093.364480 0.2413 MDMin: 8 13:57:51 -1093.368568 0.2310 MDMin: 9 13:57:51 -1093.371197 0.1799 MDMin: 10 13:57:51 -1093.373294 0.1537 MDMin: 11 13:57:51 -1093.375086 0.1548 MDMin: 12 13:57:52 -1093.376556 0.1456 MDMin: 13 13:57:52 -1093.377490 0.1036 MDMin: 14 13:57:52 -1093.378551 0.0970 MDMin: 15 13:57:52 -1093.379373 0.1137 MDMin: 16 13:57:52 -1093.380139 0.1153 MDMin: 17 13:57:52 -1093.380682 0.0978 MDMin: 18 13:57:53 -1093.381246 0.0922 MDMin: 19 13:57:53 -1093.381878 0.0995 MDMin: 20 13:57:53 -1093.382418 0.0973 MDMin: 21 13:57:53 -1093.382717 0.0715 MDMin: 22 13:57:53 -1093.383072 0.0590 MDMin: 23 13:57:53 -1093.383456 0.0685 MDMin: 24 13:57:54 -1093.383857 0.0724 MDMin: 25 13:57:54 -1093.384286 0.0549 MDMin: 26 13:57:54 -1093.384523 0.0414 MDMin: 27 13:57:54 -1093.384731 0.0471 MDMin: 28 13:57:54 -1093.385044 0.0538 MDMin: 29 13:57:54 -1093.385284 0.0434 MDMin: 30 13:57:55 -1093.385440 0.0333 MDMin: 31 13:57:55 -1093.385806 0.0347 MDMin: 32 13:57:55 -1093.386057 0.0458 MDMin: 33 13:57:55 -1093.386256 0.0417 MDMin: 34 13:57:55 -1093.386417 0.0288 MDMin: 35 13:57:55 -1093.386662 0.0276 MDMin: 36 13:57:56 -1093.386925 0.0378 MDMin: 37 13:57:56 -1093.387096 0.0405 MDMin: 38 13:57:56 -1093.387222 0.0265 MDMin: 39 13:57:56 -1093.387360 0.0224 MDMin: 40 13:57:56 -1093.387522 0.0303 MDMin: 41 13:57:56 -1093.387672 0.0376 MDMin: 42 13:57:56 -1093.387779 0.0270 MDMin: 43 13:57:57 -1093.387882 0.0191 MDMin: 44 13:57:57 -1093.388009 0.0237 MDMin: 45 13:57:57 -1093.388139 0.0324 MDMin: 46 13:57:57 -1093.388237 0.0297 MDMin: 47 13:57:57 -1093.388315 0.0169 MDMin: 48 13:57:57 -1093.388412 0.0182 MDMin: 49 13:57:58 -1093.388524 0.0260 MDMin: 50 13:57:58 -1093.388618 0.0315 MDMin: 51 13:57:58 -1093.388681 0.0166 MDMin: 52 13:57:58 -1093.388754 0.0147 MDMin: 53 13:57:58 -1093.388846 0.0201 MDMin: 54 13:57:58 -1093.388933 0.0293 MDMin: 55 13:57:59 -1093.388991 0.0195 MDMin: 56 13:57:59 -1093.389045 0.0127 MDMin: 57 13:57:59 -1093.389115 0.0147 MDMin: 58 13:57:59 -1093.389194 0.0238 MDMin: 59 13:57:59 -1093.389252 0.0240 MDMin: 60 13:57:59 -1093.389293 0.0114 MDMin: 61 13:57:59 -1093.389346 0.0107 MDMin: 62 13:58:00 -1093.389414 0.0180 MDMin: 63 13:58:00 -1093.389474 0.0256 MDMin: 64 13:58:00 -1093.389509 0.0130 MDMin: 65 13:58:00 -1093.389547 0.0090 MDMin: 66 13:58:00 -1093.389600 0.0132 MDMin: 67 13:58:00 -1093.389595 0.0214 MDMin: 68 13:58:01 -1093.389631 0.0181 MDMin: 69 13:58:01 -1093.389658 0.0073 MDMin: 70 13:58:01 -1093.389577 0.0087 MDMin: 71 13:58:01 -1093.389626 0.0151 MDMin: 72 13:58:01 -1093.389668 0.0227 MDMin: 73 13:58:01 -1093.389690 0.0077 MDMin: 74 13:58:02 -1093.389718 0.0069 MDMin: 75 13:58:02 -1093.389758 0.0107 MDMin: 76 13:58:02 -1093.389798 0.0200 MDMin: 77 13:58:02 -1093.389760 0.0130 MDMin: 78 13:58:02 -1093.389839 0.0057 MDMin: 79 13:58:02 -1093.389928 0.0065 MDMin: 80 13:58:03 -1093.389965 0.0133 MDMin: 81 13:58:03 -1093.389994 0.0202 MDMin: 82 13:58:03 -1093.390008 0.0055 MDMin: 83 13:58:03 -1093.390029 0.0048 MDMin: 84 13:58:03 -1093.390058 0.0094 MDMin: 85 13:58:03 -1093.390088 0.0191 MDMin: 86 13:58:04 -1093.390104 0.0123 MDMin: 87 13:58:04 -1093.390115 0.0037 MDMin: 88 13:58:04 -1093.390196 0.0050 MDMin: 89 13:58:04 -1093.390223 0.0106 MDMin: 90 13:58:04 -1093.390307 0.0220 MDMin: 91 13:58:04 -1093.390317 0.0058 MDMin: 92 13:58:05 -1093.390330 0.0047 MDMin: 93 13:58:05 -1093.390349 0.0077 MDMin: 94 13:58:05 -1093.390371 0.0169 MDMin: 95 13:58:05 -1093.390383 0.0148 MDMin: 96 13:58:05 -1093.390390 0.0025 MDMin: 97 13:58:06 -1093.390404 0.0027 MDMin: 98 13:58:06 -1093.390423 0.0067 MDMin: 99 13:58:06 -1093.390445 0.0191 MDMin: 100 13:58:06 -1093.390455 0.0162 MDMin: 101 13:58:06 -1093.390519 0.0031 MDMin: 102 13:58:06 -1093.390530 0.0035 MDMin: 103 13:58:07 -1093.390545 0.0080 MDMin: 104 13:58:07 -1093.390560 0.0183 MDMin: 105 13:58:07 -1093.390566 0.0076 MDMin: 106 13:58:07 -1093.390572 0.0030 MDMin: 107 13:58:07 -1093.390582 0.0044 MDMin: 108 13:58:08 -1093.390595 0.0095 MDMin: 109 13:58:08 -1093.390605 0.0164 MDMin: 110 13:58:08 -1093.390609 0.0019 MDMin: 111 13:58:08 -1093.390617 0.0023 MDMin: 112 13:58:08 -1093.390628 0.0046 MDMin: 113 13:58:08 -1093.390640 0.0131 MDMin: 114 13:58:09 -1093.390646 0.0125 MDMin: 115 13:58:09 -1093.390649 0.0022 MDMin: 116 13:58:09 -1093.390655 0.0029 MDMin: 117 13:58:09 -1093.390664 0.0061 MDMin: 118 13:58:09 -1093.390673 0.0133 MDMin: 119 13:58:09 -1093.390676 0.0044 MDMin: 120 13:58:10 -1093.390681 0.0027 MDMin: 121 13:58:10 -1093.390747 0.0038 MDMin: 122 13:58:10 -1093.390755 0.0082 MDMin: 123 13:58:10 -1093.390760 0.0099 MDMin: 124 13:58:10 -1093.390763 0.0012 MDMin: 125 13:58:11 -1093.390767 0.0012 MDMin: 126 13:58:11 -1093.390775 0.0029 MDMin: 127 13:58:11 -1093.390843 0.0086 MDMin: 128 13:58:11 -1093.390847 0.0113 MDMin: 129 13:58:11 -1093.390849 0.0037 MDMin: 130 13:58:11 -1093.390853 0.0042 MDMin: 131 13:58:12 -1093.390857 0.0059 MDMin: 132 13:58:12 -1093.390861 0.0054 MDMin: 133 13:58:12 -1093.390863 0.0034 MDMin: 134 13:58:12 -1093.390867 0.0033 MDMin: 135 13:58:12 -1093.390871 0.0049 MDMin: 136 13:58:13 -1093.390875 0.0057 MDMin: 137 13:58:13 -1093.390877 0.0035 MDMin: 138 13:58:13 -1093.390880 0.0028 MDMin: 139 13:58:13 -1093.390883 0.0038 MDMin: 140 13:58:13 -1093.390887 0.0053 MDMin: 141 13:58:13 -1093.390889 0.0041 MDMin: 142 13:58:14 -1093.390892 0.0025 MDMin: 143 13:58:14 -1093.390895 0.0029 MDMin: 144 13:58:14 -1093.390898 0.0043 MDMin: 145 13:58:14 -1093.390901 0.0048 MDMin: 146 13:58:14 -1093.390903 0.0024 MDMin: 147 13:58:14 -1093.390905 0.0022 MDMin: 148 13:58:15 -1093.390908 0.0033 MDMin: 149 13:58:15 -1093.390911 0.0048 MDMin: 150 13:58:15 -1093.390913 0.0028 MDMin: 151 13:58:15 -1093.390915 0.0019 MDMin: 152 13:58:15 -1093.390918 0.0023 MDMin: 153 13:58:15 -1093.390921 0.0037 MDMin: 154 13:58:15 -1093.390923 0.0035 MDMin: 155 13:58:16 -1093.390925 0.0015 MDMin: 156 13:58:16 -1093.390927 0.0014 MDMin: 157 13:58:16 -1093.390929 0.0024 MDMin: 158 13:58:16 -1093.390932 0.0034 MDMin: 159 13:58:16 -1093.390934 0.0015 MDMin: 160 13:58:16 -1093.390935 0.0011 MDMin: 161 13:58:16 -1093.390938 0.0016 MDMin: 162 13:58:16 -1093.390940 0.0029 MDMin: 163 13:58:17 -1093.390942 0.0027 MDMin: 164 13:58:17 -1093.390943 0.0011 MDMin: 165 13:58:17 -1093.390945 0.0013 MDMin: 166 13:58:17 -1093.390947 0.0024 MDMin: 167 13:58:17 -1093.390950 0.0037 MDMin: 168 13:58:18 -1093.390951 0.0012 MDMin: 169 13:58:18 -1093.390952 0.0011 MDMin: 170 13:58:18 -1093.390954 0.0017 MDMin: 171 13:58:18 -1093.390957 0.0031 MDMin: 172 13:58:18 -1093.390958 0.0019 MDMin: 173 13:58:18 -1093.390959 0.0008 Optimization terminated successfully. Current function value: 1093.386103 Iterations: 15 Function evaluations: 30 Formation Energy: 1.8528954514 Migration Energy: 0.851493826773 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 13:58:22 -1893.583367 2.5600 MDMin: 1 13:58:22 -1894.016029 1.5767 MDMin: 2 13:58:22 -1894.377266 0.3938 MDMin: 3 13:58:22 -1894.453987 0.3298 MDMin: 4 13:58:22 -1894.485715 0.1790 MDMin: 5 13:58:22 -1894.501191 0.1826 MDMin: 6 13:58:23 -1894.510666 0.2081 MDMin: 7 13:58:23 -1894.516530 0.2388 MDMin: 8 13:58:23 -1894.520261 0.2241 MDMin: 9 13:58:24 -1894.522780 0.1746 MDMin: 10 13:58:24 -1894.524963 0.1525 MDMin: 11 13:58:24 -1894.526921 0.1532 MDMin: 12 13:58:25 -1894.528344 0.1358 MDMin: 13 13:58:25 -1894.529289 0.1088 MDMin: 14 13:58:25 -1894.530334 0.1081 MDMin: 15 13:58:26 -1894.531416 0.1253 MDMin: 16 13:58:26 -1894.531874 0.1180 MDMin: 17 13:58:26 -1894.532554 0.1004 MDMin: 18 13:58:26 -1894.533161 0.0967 MDMin: 19 13:58:26 -1894.533824 0.1045 MDMin: 20 13:58:27 -1894.534317 0.0952 MDMin: 21 13:58:27 -1894.534760 0.0708 MDMin: 22 13:58:28 -1894.535152 0.0624 MDMin: 23 13:58:28 -1894.535445 0.0724 MDMin: 24 13:58:28 -1894.535855 0.0718 MDMin: 25 13:58:29 -1894.536059 0.0518 MDMin: 26 13:58:29 -1894.536264 0.0426 MDMin: 27 13:58:29 -1894.536676 0.0494 MDMin: 28 13:58:29 -1894.536932 0.0535 MDMin: 29 13:58:30 -1894.537053 0.0391 MDMin: 30 13:58:30 -1894.537168 0.0326 MDMin: 31 13:58:30 -1894.537491 0.0365 MDMin: 32 13:58:30 -1894.537740 0.0449 MDMin: 33 13:58:31 -1894.537929 0.0353 MDMin: 34 13:58:31 -1894.538099 0.0262 MDMin: 35 13:58:31 -1894.538234 0.0279 MDMin: 36 13:58:31 -1894.538435 0.0368 MDMin: 37 13:58:32 -1894.538591 0.0335 MDMin: 38 13:58:32 -1894.538717 0.0219 MDMin: 39 13:58:32 -1894.538803 0.0214 MDMin: 40 13:58:33 -1894.538846 0.0296 MDMin: 41 13:58:33 -1894.538981 0.0322 MDMin: 42 13:58:33 -1894.539079 0.0198 MDMin: 43 13:58:34 -1894.539129 0.0170 MDMin: 44 13:58:34 -1894.539259 0.0231 MDMin: 45 13:58:34 -1894.539379 0.0294 MDMin: 46 13:58:34 -1894.539461 0.0199 MDMin: 47 13:58:34 -1894.539483 0.0141 MDMin: 48 13:58:35 -1894.539585 0.0176 MDMin: 49 13:58:35 -1894.539750 0.0251 MDMin: 50 13:58:35 -1894.539768 0.0222 MDMin: 51 13:58:35 -1894.539769 0.0125 MDMin: 52 13:58:36 -1894.539848 0.0135 MDMin: 53 13:58:36 -1894.539940 0.0201 MDMin: 54 13:58:36 -1894.540016 0.0244 MDMin: 55 13:58:36 -1894.540006 0.0123 MDMin: 56 13:58:37 -1894.540127 0.0109 MDMin: 57 13:58:37 -1894.540203 0.0156 MDMin: 58 13:58:37 -1894.540277 0.0231 MDMin: 59 13:58:37 -1894.540324 0.0149 MDMin: 60 13:58:38 -1894.540369 0.0095 MDMin: 61 13:58:38 -1894.540429 0.0115 MDMin: 62 13:58:38 -1894.540496 0.0187 MDMin: 63 13:58:38 -1894.540606 0.0192 MDMin: 64 13:58:38 -1894.540641 0.0086 MDMin: 65 13:58:39 -1894.540687 0.0084 MDMin: 66 13:58:39 -1894.540807 0.0141 MDMin: 67 13:58:39 -1894.540861 0.0209 MDMin: 68 13:58:39 -1894.540892 0.0105 MDMin: 69 13:58:40 -1894.540866 0.0072 MDMin: 70 13:58:40 -1894.540854 0.0103 MDMin: 71 13:58:40 -1894.540905 0.0171 MDMin: 72 13:58:40 -1894.540939 0.0153 MDMin: 73 13:58:40 -1894.540964 0.0060 MDMin: 74 13:58:41 -1894.541000 0.0067 MDMin: 75 13:58:41 -1894.541047 0.0117 MDMin: 76 13:58:41 -1894.541149 0.0182 MDMin: 77 13:58:41 -1894.541171 0.0070 MDMin: 78 13:58:42 -1894.541197 0.0057 MDMin: 79 13:58:42 -1894.541235 0.0086 MDMin: 80 13:58:42 -1894.541215 0.0159 MDMin: 81 13:58:43 -1894.541239 0.0129 MDMin: 82 13:58:43 -1894.541258 0.0052 MDMin: 83 13:58:43 -1894.541286 0.0059 MDMin: 84 13:58:43 -1894.541323 0.0119 MDMin: 85 13:58:44 -1894.541415 0.0201 MDMin: 86 13:58:44 -1894.541431 0.0074 MDMin: 87 13:58:44 -1894.541451 0.0057 MDMin: 88 13:58:44 -1894.541480 0.0097 MDMin: 89 13:58:45 -1894.541511 0.0185 MDMin: 90 13:58:45 -1894.541530 0.0151 MDMin: 91 13:58:45 -1894.541543 0.0048 MDMin: 92 13:58:46 -1894.541565 0.0059 MDMin: 93 13:58:46 -1894.541594 0.0120 MDMin: 94 13:58:46 -1894.541620 0.0226 MDMin: 95 13:58:47 -1894.541632 0.0072 MDMin: 96 13:58:47 -1894.541647 0.0054 MDMin: 97 13:58:47 -1894.541669 0.0085 MDMin: 98 13:58:47 -1894.541753 0.0169 MDMin: 99 13:58:48 -1894.541829 0.0144 MDMin: 100 13:58:48 -1894.541838 0.0036 MDMin: 101 13:58:48 -1894.541855 0.0040 MDMin: 102 13:58:48 -1894.541878 0.0088 MDMin: 103 13:58:49 -1894.541840 0.0187 MDMin: 104 13:58:49 -1894.541850 0.0075 MDMin: 105 13:58:49 -1894.541920 0.0034 MDMin: 106 13:58:49 -1894.541936 0.0049 MDMin: 107 13:58:50 -1894.541956 0.0100 MDMin: 108 13:58:50 -1894.541971 0.0145 MDMin: 109 13:58:50 -1894.541978 0.0019 MDMin: 110 13:58:50 -1894.541990 0.0022 MDMin: 111 13:58:50 -1894.542008 0.0044 MDMin: 112 13:58:51 -1894.542028 0.0117 MDMin: 113 13:58:51 -1894.541978 0.0098 MDMin: 114 13:58:51 -1894.541982 0.0010 Optimization terminated successfully. Current function value: 1894.537251 Iterations: 15 Function evaluations: 30 Formation Energy: 1.85075495579 Migration Energy: 0.860998890789 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 13:58:55 -3011.681586 2.5650 MDMin: 1 13:58:56 -3012.115625 1.5781 MDMin: 2 13:58:56 -3012.477102 0.3949 MDMin: 3 13:58:57 -3012.554001 0.3292 MDMin: 4 13:58:57 -3012.585227 0.1768 MDMin: 5 13:58:58 -3012.600038 0.1872 MDMin: 6 13:58:58 -3012.609013 0.2089 MDMin: 7 13:58:58 -3012.614657 0.2364 MDMin: 8 13:58:59 -3012.618301 0.2172 MDMin: 9 13:58:59 -3012.620357 0.1708 MDMin: 10 13:59:00 -3012.622166 0.1530 MDMin: 11 13:59:00 -3012.624022 0.1516 MDMin: 12 13:59:01 -3012.625392 0.1386 MDMin: 13 13:59:01 -3012.626423 0.1034 MDMin: 14 13:59:02 -3012.627365 0.1022 MDMin: 15 13:59:02 -3012.628355 0.1177 MDMin: 16 13:59:02 -3012.629166 0.1146 MDMin: 17 13:59:03 -3012.629727 0.0999 MDMin: 18 13:59:03 -3012.630326 0.0968 MDMin: 19 13:59:03 -3012.630984 0.1052 MDMin: 20 13:59:04 -3012.631541 0.0974 MDMin: 21 13:59:04 -3012.631930 0.0731 MDMin: 22 13:59:04 -3012.632322 0.0641 MDMin: 23 13:59:05 -3012.632617 0.0727 MDMin: 24 13:59:05 -3012.632976 0.0731 MDMin: 25 13:59:06 -3012.633312 0.0543 MDMin: 26 13:59:06 -3012.633644 0.0444 MDMin: 27 13:59:07 -3012.634002 0.0500 MDMin: 28 13:59:07 -3012.634329 0.0551 MDMin: 29 13:59:07 -3012.634524 0.0423 MDMin: 30 13:59:08 -3012.634706 0.0349 MDMin: 31 13:59:08 -3012.634915 0.0384 MDMin: 32 13:59:08 -3012.635174 0.0467 MDMin: 33 13:59:09 -3012.635434 0.0386 MDMin: 34 13:59:09 -3012.635431 0.0287 MDMin: 35 13:59:09 -3012.635633 0.0300 MDMin: 36 13:59:10 -3012.635839 0.0387 MDMin: 37 13:59:10 -3012.636004 0.0363 MDMin: 38 13:59:10 -3012.636137 0.0244 MDMin: 39 13:59:11 -3012.636286 0.0235 MDMin: 40 13:59:11 -3012.636512 0.0314 MDMin: 41 13:59:11 -3012.636652 0.0346 MDMin: 42 13:59:12 -3012.636754 0.0222 MDMin: 43 13:59:12 -3012.636866 0.0189 MDMin: 44 13:59:12 -3012.636996 0.0250 MDMin: 45 13:59:13 -3012.637057 0.0316 MDMin: 46 13:59:13 -3012.637083 0.0222 MDMin: 47 13:59:13 -3012.637166 0.0159 MDMin: 48 13:59:14 -3012.637207 0.0193 MDMin: 49 13:59:14 -3012.637312 0.0269 MDMin: 50 13:59:14 -3012.637329 0.0239 MDMin: 51 13:59:15 -3012.637392 0.0139 MDMin: 52 13:59:15 -3012.637470 0.0147 MDMin: 53 13:59:15 -3012.637559 0.0217 MDMin: 54 13:59:16 -3012.637633 0.0255 MDMin: 55 13:59:16 -3012.637683 0.0134 MDMin: 56 13:59:16 -3012.637742 0.0119 MDMin: 57 13:59:17 -3012.637877 0.0170 MDMin: 58 13:59:17 -3012.637827 0.0245 MDMin: 59 13:59:17 -3012.637872 0.0158 MDMin: 60 13:59:18 -3012.637917 0.0105 MDMin: 61 13:59:18 -3012.637975 0.0130 MDMin: 62 13:59:18 -3012.638039 0.0206 MDMin: 63 13:59:19 -3012.638086 0.0202 MDMin: 64 13:59:19 -3012.638119 0.0096 MDMin: 65 13:59:19 -3012.638164 0.0097 MDMin: 66 13:59:20 -3012.638221 0.0162 MDMin: 67 13:59:20 -3012.638271 0.0230 MDMin: 68 13:59:21 -3012.638300 0.0112 MDMin: 69 13:59:21 -3012.638334 0.0085 MDMin: 70 13:59:21 -3012.638380 0.0125 MDMin: 71 13:59:22 -3012.638428 0.0206 MDMin: 72 13:59:22 -3012.638459 0.0166 MDMin: 73 13:59:23 -3012.638484 0.0077 MDMin: 74 13:59:23 -3012.638520 0.0090 MDMin: 75 13:59:23 -3012.638504 0.0158 MDMin: 76 13:59:23 -3012.638541 0.0223 MDMin: 77 13:59:24 -3012.638561 0.0085 MDMin: 78 13:59:24 -3012.638589 0.0076 MDMin: 79 13:59:25 -3012.638626 0.0123 MDMin: 80 13:59:25 -3012.638664 0.0216 MDMin: 81 13:59:25 -3012.638686 0.0142 MDMin: 82 13:59:26 -3012.638705 0.0069 MDMin: 83 13:59:26 -3012.638733 0.0085 MDMin: 84 13:59:26 -3012.638768 0.0161 MDMin: 85 13:59:26 -3012.638797 0.0220 MDMin: 86 13:59:27 -3012.638812 0.0069 MDMin: 87 13:59:27 -3012.638834 0.0065 MDMin: 88 13:59:28 -3012.638865 0.0119 MDMin: 89 13:59:28 -3012.638836 0.0222 MDMin: 90 13:59:29 -3012.638852 0.0128 MDMin: 91 13:59:29 -3012.638867 0.0058 MDMin: 92 13:59:30 -3012.638890 0.0077 MDMin: 93 13:59:30 -3012.638919 0.0151 MDMin: 94 13:59:30 -3012.638942 0.0217 MDMin: 95 13:59:31 -3012.638953 0.0053 MDMin: 96 13:59:31 -3012.638971 0.0054 MDMin: 97 13:59:31 -3012.638997 0.0101 MDMin: 98 13:59:31 -3012.639023 0.0211 MDMin: 99 13:59:32 -3012.639096 0.0123 MDMin: 100 13:59:32 -3012.639107 0.0043 MDMin: 101 13:59:33 -3012.639125 0.0054 MDMin: 102 13:59:33 -3012.639150 0.0116 MDMin: 103 13:59:34 -3012.639172 0.0212 MDMin: 104 13:59:34 -3012.639181 0.0054 MDMin: 105 13:59:34 -3012.639194 0.0044 MDMin: 106 13:59:35 -3012.639214 0.0078 MDMin: 107 13:59:35 -3012.639235 0.0160 MDMin: 108 13:59:35 -3012.639247 0.0126 MDMin: 109 13:59:36 -3012.639255 0.0027 MDMin: 110 13:59:36 -3012.639270 0.0033 MDMin: 111 13:59:36 -3012.639291 0.0071 MDMin: 112 13:59:37 -3012.639311 0.0169 MDMin: 113 13:59:37 -3012.639321 0.0083 MDMin: 114 13:59:37 -3012.639328 0.0023 MDMin: 115 13:59:38 -3012.639342 0.0029 MDMin: 116 13:59:38 -3012.639360 0.0067 MDMin: 117 13:59:38 -3012.639379 0.0151 MDMin: 118 13:59:39 -3012.639386 0.0056 MDMin: 119 13:59:39 -3012.639454 0.0028 MDMin: 120 13:59:40 -3012.639466 0.0043 MDMin: 121 13:59:40 -3012.639483 0.0092 MDMin: 122 13:59:40 -3012.639495 0.0134 MDMin: 123 13:59:41 -3012.639500 0.0019 MDMin: 124 13:59:41 -3012.639510 0.0022 MDMin: 125 13:59:42 -3012.639525 0.0047 MDMin: 126 13:59:42 -3012.639542 0.0130 MDMin: 127 13:59:42 -3012.639550 0.0119 MDMin: 128 13:59:43 -3012.639614 0.0012 MDMin: 129 13:59:44 -3012.639624 0.0016 MDMin: 130 13:59:44 -3012.639699 0.0036 MDMin: 131 13:59:44 -3012.639776 0.0115 MDMin: 132 13:59:45 -3012.639785 0.0147 MDMin: 133 13:59:45 -3012.639788 0.0043 MDMin: 134 13:59:45 -3012.639796 0.0054 MDMin: 135 13:59:46 -3012.639805 0.0081 MDMin: 136 13:59:46 -3012.639813 0.0083 MDMin: 137 13:59:47 -3012.639818 0.0043 MDMin: 138 13:59:47 -3012.639825 0.0044 MDMin: 139 13:59:47 -3012.639834 0.0066 MDMin: 140 13:59:48 -3012.639842 0.0091 MDMin: 141 13:59:48 -3012.639848 0.0052 MDMin: 142 13:59:48 -3012.639853 0.0039 MDMin: 143 13:59:49 -3012.639861 0.0051 MDMin: 144 13:59:49 -3012.639869 0.0080 MDMin: 145 13:59:50 -3012.639875 0.0070 MDMin: 146 13:59:50 -3012.639879 0.0037 MDMin: 147 13:59:50 -3012.639886 0.0038 MDMin: 148 13:59:51 -3012.639954 0.0063 MDMin: 149 13:59:51 -3012.639961 0.0082 MDMin: 150 13:59:51 -3012.639965 0.0041 MDMin: 151 13:59:52 -3012.639970 0.0032 MDMin: 152 13:59:52 -3012.639977 0.0047 MDMin: 153 13:59:52 -3012.639984 0.0073 MDMin: 154 13:59:53 -3012.639989 0.0058 MDMin: 155 13:59:53 -3012.639992 0.0029 MDMin: 156 13:59:53 -3012.639998 0.0033 MDMin: 157 13:59:54 -3012.640005 0.0053 MDMin: 158 13:59:54 -3012.640011 0.0072 MDMin: 159 13:59:55 -3012.640014 0.0032 MDMin: 160 13:59:55 -3012.640019 0.0026 MDMin: 161 13:59:55 -3012.640025 0.0036 MDMin: 162 13:59:56 -3012.640031 0.0058 MDMin: 163 13:59:56 -3012.640035 0.0045 MDMin: 164 13:59:56 -3012.640039 0.0020 MDMin: 165 13:59:57 -3012.640043 0.0028 MDMin: 166 13:59:57 -3012.640049 0.0059 MDMin: 167 13:59:58 -3012.639994 0.0098 MDMin: 168 13:59:58 -3012.639997 0.0045 MDMin: 169 13:59:58 -3012.640001 0.0038 MDMin: 170 13:59:59 -3012.640005 0.0059 MDMin: 171 13:59:59 -3012.640070 0.0087 MDMin: 172 13:59:59 -3012.640073 0.0051 MDMin: 173 14:00:00 -3012.640076 0.0030 MDMin: 174 14:00:00 -3012.640080 0.0038 MDMin: 175 14:00:00 -3012.640084 0.0062 MDMin: 176 14:00:01 -3012.640088 0.0062 MDMin: 177 14:00:01 -3012.640090 0.0027 MDMin: 178 14:00:02 -3012.640093 0.0027 MDMin: 179 14:00:02 -3012.640098 0.0047 MDMin: 180 14:00:03 -3012.640102 0.0070 MDMin: 181 14:00:03 -3012.640104 0.0033 MDMin: 182 14:00:03 -3012.640107 0.0024 MDMin: 183 14:00:04 -3012.640111 0.0036 MDMin: 184 14:00:05 -3012.640115 0.0059 MDMin: 185 14:00:05 -3012.640058 0.0050 MDMin: 186 14:00:06 -3012.640060 0.0021 MDMin: 187 14:00:06 -3012.640063 0.0025 MDMin: 188 14:00:06 -3012.640067 0.0044 MDMin: 189 14:00:07 -3012.640071 0.0064 MDMin: 190 14:00:07 -3012.640072 0.0025 MDMin: 191 14:00:07 -3012.640075 0.0021 MDMin: 192 14:00:08 -3012.640078 0.0033 MDMin: 193 14:00:08 -3012.640082 0.0058 MDMin: 194 14:00:08 -3012.640084 0.0041 MDMin: 195 14:00:09 -3012.640086 0.0018 MDMin: 196 14:00:09 -3012.640089 0.0022 MDMin: 197 14:00:09 -3012.640093 0.0041 MDMin: 198 14:00:10 -3012.640097 0.0055 MDMin: 199 14:00:10 -3012.640099 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3012.635177 Iterations: 15 Function evaluations: 30 Formation Energy: 1.84968519668 Migration Energy: 0.864483401208 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8514938267726393, 1.8528954514006273] [6, 0.8609988907890056, 1.8507549557925813] [7, 0.8644834012079627, 1.8496851966765462] [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: [0.8514938267726393, 0.8609988907890056] Fitting Results: (array([ 0.8740553 , -2.82018383]), 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: [0.8609988907890056, 0.8644834012079627] Fitting Results: (array([ 0.87040981, -2.03275912]), 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: [0.8514938267726393, 0.8609988907890056, 0.8644834012079627] Fitting Results: (array([ 0.87242104, -2.59162279]), array([5.15459826e-07]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [1.8528954514006273, 1.8507549557925813] Fitting Results: (array([1.84781471, 0.6350921 ]), 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: [1.8507549557925813, 1.8496851966765462] Fitting Results: (array([1.84786576, 0.62406546]), 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: [1.8528954514006273, 1.8507549557925813, 1.8496851966765462] Fitting Results: (array([1.8478376 , 0.63189147]), array([1.0107958e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8704098126291815, 0.002011379551157755] Vacancy Formation Energy: [1.847865763849274, 3.3295269033220125e-05] FIRE Uncertainty: 1.77584765879e-05 [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" 0.8704098126291815 "source-unit" "eV" "source-std-uncert-value" 0.002011379551157755 } "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" 2.4874942678700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-c" { "source-value" 4.19343905557 "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" [ "Co" ] } } { "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" 1.847865763849274 "source-unit" "eV" "source-std-uncert-value" 3.3295269033220125e-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" 2.4874942678700003 "source-unit" "angstrom" } "host-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "host-c" { "source-value" 4.19343905557 "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" [ "Co" ] } "reservoir-cohesive-potential-energy" { "source-value" -8.8039396962935 "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" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.4874942678700003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.19343905557 "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" [ "Co" ] } } ]