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 MEAM_LAMMPS_ChoiKimSeol_2017_CoCr__MO_410167849923_002 hcp [2.5001621698029344, 4.082747726817881] Cell Size Min: 5 Cell Size Max: 7 Smallest System Size: 250 Largest System Size: 686 [Calculation] Calculating Size 5 ... Step Time Energy fmax MDMin: 0 15:58:49 -1094.999553 1.7668 MDMin: 1 15:58:49 -1095.226636 1.2678 MDMin: 2 15:58:49 -1095.512186 0.3577 MDMin: 3 15:58:50 -1095.591342 0.7955 MDMin: 4 15:58:51 -1095.597731 0.5146 MDMin: 5 15:58:52 -1095.601470 0.6303 MDMin: 6 15:58:52 -1095.603771 0.4753 MDMin: 7 15:58:53 -1095.605396 0.4893 MDMin: 8 15:58:54 -1095.606813 0.5850 MDMin: 9 15:58:55 -1095.607832 0.5234 MDMin: 10 15:58:55 -1095.608628 0.1256 MDMin: 11 15:58:56 -1095.609930 0.2899 MDMin: 12 15:58:57 -1095.611086 1.2248 MDMin: 13 15:58:58 -1095.611617 0.7769 MDMin: 14 15:58:59 -1095.611934 0.5309 MDMin: 15 15:59:00 -1095.612851 0.3719 MDMin: 16 15:59:00 -1095.613075 1.4849 MDMin: 17 15:59:01 -1095.613548 1.0885 MDMin: 18 15:59:02 -1095.613729 0.9264 MDMin: 19 15:59:03 -1095.614247 1.4727 MDMin: 20 15:59:04 -1095.614391 0.7266 MDMin: 21 15:59:04 -1095.614527 0.1664 MDMin: 22 15:59:04 -1095.614993 1.3213 MDMin: 23 15:59:05 -1095.615159 0.9558 MDMin: 24 15:59:06 -1095.615255 0.7554 MDMin: 25 15:59:07 -1095.615537 0.4731 MDMin: 26 15:59:08 -1095.615887 0.5528 MDMin: 27 15:59:09 -1095.616103 0.3226 MDMin: 28 15:59:09 -1095.616295 0.2775 MDMin: 29 15:59:10 -1095.616415 0.1700 MDMin: 30 15:59:11 -1095.616515 0.0818 MDMin: 31 15:59:12 -1095.616633 0.0910 MDMin: 32 15:59:13 -1095.616748 0.0865 MDMin: 33 15:59:14 -1095.616828 0.0449 MDMin: 34 15:59:15 -1095.616908 0.0285 MDMin: 35 15:59:16 -1095.617010 0.0333 MDMin: 36 15:59:16 -1095.617103 0.0396 MDMin: 37 15:59:17 -1095.617154 0.0145 MDMin: 38 15:59:19 -1095.617218 0.0142 MDMin: 39 15:59:19 -1095.617302 0.0173 MDMin: 40 15:59:20 -1095.617382 0.0293 MDMin: 41 15:59:22 -1095.617426 0.0154 MDMin: 42 15:59:23 -1095.617467 0.0133 MDMin: 43 15:59:23 -1095.617524 0.0130 MDMin: 44 15:59:24 -1095.617590 0.0194 MDMin: 45 15:59:25 -1095.617640 0.0237 MDMin: 46 15:59:25 -1095.617666 0.0123 MDMin: 47 15:59:27 -1095.617704 0.0122 MDMin: 48 15:59:28 -1095.617756 0.0119 MDMin: 49 15:59:29 -1095.617807 0.0212 MDMin: 50 15:59:30 -1095.617835 0.0158 MDMin: 51 15:59:31 -1095.617854 0.0113 MDMin: 52 15:59:32 -1095.617886 0.0111 MDMin: 53 15:59:34 -1095.617929 0.0108 MDMin: 54 15:59:34 -1095.617973 0.0206 MDMin: 55 15:59:36 -1095.617993 0.0127 MDMin: 56 15:59:37 -1095.618005 0.0102 MDMin: 57 15:59:38 -1095.618029 0.0100 MDMin: 58 15:59:39 -1095.618062 0.0097 MDMin: 59 15:59:40 -1095.618109 0.0094 MDMin: 60 15:59:40 -1095.618146 0.0227 MDMin: 61 15:59:41 -1095.618155 0.0091 MDMin: 62 15:59:42 -1095.618169 0.0090 MDMin: 63 15:59:43 -1095.618191 0.0088 MDMin: 64 15:59:43 -1095.618218 0.0088 MDMin: 65 15:59:44 -1095.618238 0.0159 MDMin: 66 15:59:45 -1095.618243 0.0081 MDMin: 67 15:59:46 -1095.618258 0.0080 MDMin: 68 15:59:47 -1095.618275 0.0078 MDMin: 69 15:59:48 -1095.618290 0.0100 MDMin: 70 15:59:49 -1095.618298 0.0075 MDMin: 71 15:59:50 -1095.618308 0.0074 MDMin: 72 15:59:50 -1095.618323 0.0072 MDMin: 73 15:59:51 -1095.618339 0.0075 MDMin: 74 15:59:52 -1095.618350 0.0069 MDMin: 75 15:59:53 -1095.618356 0.0069 MDMin: 76 15:59:54 -1095.618366 0.0068 MDMin: 77 15:59:55 -1095.618382 0.0066 MDMin: 78 15:59:56 -1095.618398 0.0065 MDMin: 79 15:59:57 -1095.618414 0.0078 MDMin: 80 15:59:58 -1095.618420 0.0062 MDMin: 81 15:59:58 -1095.618431 0.0061 MDMin: 82 15:59:59 -1095.618447 0.0061 MDMin: 83 16:00:01 -1095.618466 0.0059 MDMin: 84 16:00:02 -1095.618482 0.0143 MDMin: 85 16:00:03 -1095.618485 0.0057 MDMin: 86 16:00:04 -1095.618495 0.0056 MDMin: 87 16:00:05 -1095.618504 0.0055 MDMin: 88 16:00:07 -1095.618511 0.0054 MDMin: 89 16:00:08 -1095.618518 0.0053 MDMin: 90 16:00:09 -1095.618531 0.0052 MDMin: 91 16:00:09 -1095.618545 0.0051 MDMin: 92 16:00:10 -1095.618558 0.0064 MDMin: 93 16:00:11 -1095.618564 0.0051 MDMin: 94 16:00:12 -1095.618570 0.0051 MDMin: 95 16:00:13 -1095.618579 0.0050 MDMin: 96 16:00:14 -1095.618591 0.0049 MDMin: 97 16:00:14 -1095.618604 0.0048 MDMin: 98 16:00:15 -1095.618615 0.0047 MDMin: 99 16:00:16 -1095.618624 0.0045 MDMin: 100 16:00:17 -1095.618631 0.0045 MDMin: 101 16:00:17 -1095.618639 0.0045 MDMin: 102 16:00:18 -1095.618649 0.0045 MDMin: 103 16:00:19 -1095.618662 0.0044 MDMin: 104 16:00:20 -1095.618675 0.0043 MDMin: 105 16:00:20 -1095.618683 0.0043 MDMin: 106 16:00:21 -1095.618695 0.0042 MDMin: 107 16:00:22 -1095.618706 0.0041 MDMin: 108 16:00:22 -1095.618716 0.0040 MDMin: 109 16:00:23 -1095.618728 0.0040 MDMin: 110 16:00:24 -1095.618739 0.0041 MDMin: 111 16:00:25 -1095.618747 0.0039 MDMin: 112 16:00:25 -1095.618759 0.0039 MDMin: 113 16:00:26 -1095.618771 0.0041 MDMin: 114 16:00:27 -1095.618780 0.0037 MDMin: 115 16:00:28 -1095.618792 0.0037 MDMin: 116 16:00:29 -1095.618804 0.0041 MDMin: 117 16:00:30 -1095.618811 0.0036 MDMin: 118 16:00:31 -1095.618822 0.0036 MDMin: 119 16:00:31 -1095.618827 0.0035 MDMin: 120 16:00:32 -1095.618831 0.0035 MDMin: 121 16:00:33 -1095.618837 0.0035 MDMin: 122 16:00:34 -1095.618845 0.0035 MDMin: 123 16:00:35 -1095.618851 0.0034 MDMin: 124 16:00:35 -1095.618862 0.0033 MDMin: 125 16:00:36 -1095.618866 0.0033 MDMin: 126 16:00:36 -1095.618870 0.0033 MDMin: 127 16:00:38 -1095.618875 0.0033 MDMin: 128 16:00:38 -1095.618884 0.0034 MDMin: 129 16:00:38 -1095.618888 0.0032 MDMin: 130 16:00:39 -1095.618897 0.0032 MDMin: 131 16:00:40 -1095.618901 0.0032 MDMin: 132 16:00:41 -1095.618908 0.0031 MDMin: 133 16:00:41 -1095.618912 0.0031 MDMin: 134 16:00:42 -1095.618920 0.0031 MDMin: 135 16:00:43 -1095.618923 0.0031 MDMin: 136 16:00:44 -1095.618931 0.0030 MDMin: 137 16:00:45 -1095.618934 0.0030 MDMin: 138 16:00:45 -1095.618941 0.0030 MDMin: 139 16:00:46 -1095.618945 0.0030 MDMin: 140 16:00:47 -1095.618952 0.0030 MDMin: 141 16:00:48 -1095.618955 0.0030 MDMin: 142 16:00:49 -1095.618959 0.0030 MDMin: 143 16:00:50 -1095.618963 0.0029 MDMin: 144 16:00:50 -1095.618966 0.0029 MDMin: 145 16:00:50 -1095.618970 0.0029 MDMin: 146 16:00:51 -1095.618974 0.0029 MDMin: 147 16:00:51 -1095.618977 0.0029 MDMin: 148 16:00:52 -1095.618981 0.0029 MDMin: 149 16:00:52 -1095.618984 0.0029 MDMin: 150 16:00:53 -1095.618988 0.0029 MDMin: 151 16:00:54 -1095.618991 0.0028 MDMin: 152 16:00:55 -1095.618995 0.0028 MDMin: 153 16:00:56 -1095.618998 0.0028 MDMin: 154 16:00:57 -1095.619002 0.0028 MDMin: 155 16:00:58 -1095.619008 0.0035 MDMin: 156 16:00:59 -1095.619012 0.0029 MDMin: 157 16:01:00 -1095.619020 0.0028 MDMin: 158 16:01:01 -1095.619022 0.0027 MDMin: 159 16:01:03 -1095.619025 0.0029 MDMin: 160 16:01:03 -1095.619030 0.0027 MDMin: 161 16:01:04 -1095.619036 0.0034 MDMin: 162 16:01:05 -1095.619039 0.0029 MDMin: 163 16:01:05 -1095.619047 0.0028 MDMin: 164 16:01:06 -1095.619049 0.0027 MDMin: 165 16:01:07 -1095.619052 0.0028 MDMin: 166 16:01:08 -1095.619056 0.0026 MDMin: 167 16:01:10 -1095.619063 0.0034 MDMin: 168 16:01:11 -1095.619066 0.0029 MDMin: 169 16:01:12 -1095.619073 0.0028 MDMin: 170 16:01:14 -1095.619076 0.0026 MDMin: 171 16:01:15 -1095.619078 0.0028 MDMin: 172 16:01:16 -1095.619082 0.0025 MDMin: 173 16:01:16 -1095.619088 0.0034 MDMin: 174 16:01:16 -1095.619091 0.0029 MDMin: 175 16:01:18 -1095.619099 0.0028 MDMin: 176 16:01:19 -1095.619101 0.0025 MDMin: 177 16:01:19 -1095.619106 0.0031 MDMin: 178 16:01:20 -1095.619109 0.0027 MDMin: 179 16:01:21 -1095.619116 0.0029 MDMin: 180 16:01:22 -1095.619118 0.0025 MDMin: 181 16:01:22 -1095.619124 0.0030 MDMin: 182 16:01:23 -1095.619127 0.0027 MDMin: 183 16:01:24 -1095.619133 0.0030 MDMin: 184 16:01:25 -1095.619135 0.0026 MDMin: 185 16:01:26 -1095.619141 0.0030 MDMin: 186 16:01:26 -1095.619144 0.0026 MDMin: 187 16:01:27 -1095.619149 0.0030 MDMin: 188 16:01:28 -1095.619152 0.0026 MDMin: 189 16:01:28 -1095.619158 0.0030 MDMin: 190 16:01:29 -1095.619161 0.0023 MDMin: 191 16:01:30 -1095.619163 0.0030 MDMin: 192 16:01:31 -1095.619167 0.0023 MDMin: 193 16:01:32 -1095.619168 0.0027 MDMin: 194 16:01:32 -1095.619171 0.0024 MDMin: 195 16:01:33 -1095.619174 0.0023 MDMin: 196 16:01:35 -1095.619178 0.0034 MDMin: 197 16:01:36 -1095.619181 0.0030 MDMin: 198 16:01:36 -1095.619188 0.0028 MDMin: 199 16:01:37 -1095.619191 0.0023 MDMin: 200 16:01:38 -1095.619193 0.0028 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1095.614890 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4670917831001589 Migration Energy: 0.8040332432135529 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:01:41 -1897.469153 1.7699 MDMin: 1 16:01:42 -1897.697040 1.2688 MDMin: 2 16:01:43 -1897.983004 0.3561 MDMin: 3 16:01:44 -1898.062711 0.8092 MDMin: 4 16:01:45 -1898.069227 0.4604 MDMin: 5 16:01:45 -1898.073249 0.6272 MDMin: 6 16:01:47 -1898.075628 0.6254 MDMin: 7 16:01:48 -1898.077007 0.5097 MDMin: 8 16:01:49 -1898.078206 0.3072 MDMin: 9 16:01:50 -1898.079611 0.4351 MDMin: 10 16:01:50 -1898.080762 0.7953 MDMin: 11 16:01:51 -1898.081491 0.6047 MDMin: 12 16:01:52 -1898.081971 0.1950 MDMin: 13 16:01:53 -1898.083441 1.2053 MDMin: 14 16:01:54 -1898.083989 0.8199 MDMin: 15 16:01:55 -1898.084280 0.5941 MDMin: 16 16:01:55 -1898.085139 0.1916 MDMin: 17 16:01:56 -1898.086010 0.3498 MDMin: 18 16:01:57 -1898.086544 0.2527 MDMin: 19 16:01:58 -1898.087030 0.1902 MDMin: 20 16:01:59 -1898.087404 0.1242 MDMin: 21 16:02:00 -1898.087679 0.0884 MDMin: 22 16:02:01 -1898.087942 0.0766 MDMin: 23 16:02:03 -1898.088211 0.0673 MDMin: 24 16:02:04 -1898.088429 0.0691 MDMin: 25 16:02:05 -1898.088580 0.0337 MDMin: 26 16:02:06 -1898.088750 0.0326 MDMin: 27 16:02:07 -1898.088934 0.0384 MDMin: 28 16:02:07 -1898.089076 0.0411 MDMin: 29 16:02:08 -1898.089171 0.0190 MDMin: 30 16:02:10 -1898.089274 0.0166 MDMin: 31 16:02:10 -1898.089403 0.0235 MDMin: 32 16:02:11 -1898.089509 0.0310 MDMin: 33 16:02:13 -1898.089573 0.0168 MDMin: 34 16:02:13 -1898.089636 0.0108 MDMin: 35 16:02:14 -1898.089717 0.0151 MDMin: 36 16:02:15 -1898.089801 0.0226 MDMin: 37 16:02:15 -1898.089856 0.0213 MDMin: 38 16:02:15 -1898.089894 0.0080 MDMin: 39 16:02:15 -1898.089944 0.0089 MDMin: 40 16:02:16 -1898.090009 0.0137 MDMin: 41 16:02:16 -1898.090067 0.0231 MDMin: 42 16:02:16 -1898.090097 0.0114 MDMin: 43 16:02:16 -1898.090125 0.0071 MDMin: 44 16:02:16 -1898.090169 0.0080 MDMin: 45 16:02:16 -1898.090216 0.0149 MDMin: 46 16:02:17 -1898.090252 0.0190 MDMin: 47 16:02:17 -1898.090271 0.0065 MDMin: 48 16:02:17 -1898.090297 0.0064 MDMin: 49 16:02:17 -1898.090332 0.0086 MDMin: 50 16:02:17 -1898.090375 0.0158 MDMin: 51 16:02:18 -1898.090398 0.0146 MDMin: 52 16:02:19 -1898.090411 0.0059 MDMin: 53 16:02:20 -1898.090434 0.0058 MDMin: 54 16:02:20 -1898.090465 0.0063 MDMin: 55 16:02:21 -1898.090498 0.0161 MDMin: 56 16:02:22 -1898.090516 0.0150 MDMin: 57 16:02:23 -1898.090524 0.0054 MDMin: 58 16:02:23 -1898.090542 0.0053 MDMin: 59 16:02:24 -1898.090567 0.0051 MDMin: 60 16:02:24 -1898.090599 0.0092 MDMin: 61 16:02:25 -1898.090624 0.0231 MDMin: 62 16:02:27 -1898.090632 0.0047 MDMin: 63 16:02:28 -1898.090651 0.0049 MDMin: 64 16:02:28 -1898.090672 0.0088 MDMin: 65 16:02:29 -1898.090687 0.0130 MDMin: 66 16:02:30 -1898.090695 0.0046 MDMin: 67 16:02:32 -1898.090706 0.0045 MDMin: 68 16:02:33 -1898.090721 0.0049 MDMin: 69 16:02:34 -1898.090738 0.0101 MDMin: 70 16:02:34 -1898.090748 0.0095 MDMin: 71 16:02:36 -1898.090754 0.0041 MDMin: 72 16:02:37 -1898.090764 0.0040 MDMin: 73 16:02:38 -1898.090779 0.0039 MDMin: 74 16:02:39 -1898.090795 0.0077 MDMin: 75 16:02:40 -1898.090813 0.0131 MDMin: 76 16:02:41 -1898.090818 0.0036 MDMin: 77 16:02:41 -1898.090828 0.0036 MDMin: 78 16:02:42 -1898.090842 0.0037 MDMin: 79 16:02:43 -1898.090858 0.0059 MDMin: 80 16:02:44 -1898.090870 0.0134 MDMin: 81 16:02:44 -1898.090873 0.0036 MDMin: 82 16:02:45 -1898.090881 0.0040 MDMin: 83 16:02:46 -1898.090889 0.0054 MDMin: 84 16:02:46 -1898.090895 0.0050 MDMin: 85 16:02:48 -1898.090901 0.0039 MDMin: 86 16:02:48 -1898.090906 0.0046 MDMin: 87 16:02:49 -1898.090919 0.0038 MDMin: 88 16:02:51 -1898.090930 0.0053 MDMin: 89 16:02:51 -1898.090938 0.0066 MDMin: 90 16:02:52 -1898.090943 0.0036 MDMin: 91 16:02:54 -1898.090949 0.0030 MDMin: 92 16:02:54 -1898.090956 0.0035 MDMin: 93 16:02:54 -1898.090964 0.0055 MDMin: 94 16:02:55 -1898.090969 0.0049 MDMin: 95 16:02:55 -1898.090977 0.0033 MDMin: 96 16:02:56 -1898.090986 0.0027 MDMin: 97 16:02:57 -1898.090996 0.0036 MDMin: 98 16:02:58 -1898.091004 0.0061 MDMin: 99 16:02:58 -1898.091008 0.0027 MDMin: 100 16:02:59 -1898.091012 0.0043 MDMin: 101 16:02:59 -1898.091022 0.0029 MDMin: 102 16:03:00 -1898.091033 0.0025 MDMin: 103 16:03:01 -1898.091042 0.0056 MDMin: 104 16:03:02 -1898.091049 0.0027 MDMin: 105 16:03:02 -1898.091056 0.0024 MDMin: 106 16:03:03 -1898.091063 0.0036 MDMin: 107 16:03:04 -1898.091071 0.0024 MDMin: 108 16:03:04 -1898.091077 0.0032 MDMin: 109 16:03:05 -1898.091083 0.0022 MDMin: 110 16:03:06 -1898.091089 0.0033 MDMin: 111 16:03:06 -1898.091096 0.0021 MDMin: 112 16:03:07 -1898.091102 0.0034 MDMin: 113 16:03:07 -1898.091109 0.0022 MDMin: 114 16:03:07 -1898.091116 0.0033 MDMin: 115 16:03:08 -1898.091122 0.0021 MDMin: 116 16:03:08 -1898.091127 0.0033 MDMin: 117 16:03:09 -1898.091133 0.0021 MDMin: 118 16:03:10 -1898.091140 0.0033 MDMin: 119 16:03:11 -1898.091145 0.0021 MDMin: 120 16:03:12 -1898.091148 0.0028 MDMin: 121 16:03:13 -1898.091153 0.0021 MDMin: 122 16:03:14 -1898.091157 0.0034 MDMin: 123 16:03:14 -1898.091163 0.0022 MDMin: 124 16:03:15 -1898.091171 0.0034 MDMin: 125 16:03:16 -1898.091176 0.0020 MDMin: 126 16:03:18 -1898.091178 0.0029 MDMin: 127 16:03:19 -1898.091182 0.0021 MDMin: 128 16:03:20 -1898.091187 0.0033 MDMin: 129 16:03:20 -1898.091191 0.0023 MDMin: 130 16:03:21 -1898.091198 0.0032 MDMin: 131 16:03:22 -1898.091202 0.0019 MDMin: 132 16:03:23 -1898.091203 0.0029 MDMin: 133 16:03:24 -1898.091207 0.0021 MDMin: 134 16:03:25 -1898.091211 0.0033 MDMin: 135 16:03:26 -1898.091215 0.0024 MDMin: 136 16:03:27 -1898.091221 0.0031 MDMin: 137 16:03:27 -1898.091224 0.0019 MDMin: 138 16:03:28 -1898.091225 0.0029 MDMin: 139 16:03:29 -1898.091229 0.0021 MDMin: 140 16:03:30 -1898.091231 0.0026 MDMin: 141 16:03:31 -1898.091234 0.0022 MDMin: 142 16:03:32 -1898.091235 0.0025 MDMin: 143 16:03:33 -1898.091238 0.0023 MDMin: 144 16:03:33 -1898.091240 0.0025 MDMin: 145 16:03:34 -1898.091243 0.0023 MDMin: 146 16:03:35 -1898.091244 0.0024 MDMin: 147 16:03:36 -1898.091247 0.0024 MDMin: 148 16:03:37 -1898.091249 0.0024 MDMin: 149 16:03:38 -1898.091251 0.0024 MDMin: 150 16:03:39 -1898.091253 0.0024 MDMin: 151 16:03:40 -1898.091255 0.0024 MDMin: 152 16:03:41 -1898.091257 0.0024 MDMin: 153 16:03:42 -1898.091259 0.0024 MDMin: 154 16:03:43 -1898.091261 0.0024 MDMin: 155 16:03:44 -1898.091263 0.0024 MDMin: 156 16:03:44 -1898.091265 0.0024 MDMin: 157 16:03:45 -1898.091267 0.0024 MDMin: 158 16:03:46 -1898.091269 0.0024 MDMin: 159 16:03:47 -1898.091271 0.0024 MDMin: 160 16:03:48 -1898.091273 0.0024 MDMin: 161 16:03:49 -1898.091275 0.0024 MDMin: 162 16:03:50 -1898.091277 0.0024 MDMin: 163 16:03:51 -1898.091278 0.0024 MDMin: 164 16:03:52 -1898.091280 0.0024 MDMin: 165 16:03:52 -1898.091282 0.0024 MDMin: 166 16:03:53 -1898.091284 0.0024 MDMin: 167 16:03:53 -1898.091285 0.0024 MDMin: 168 16:03:54 -1898.091287 0.0024 MDMin: 169 16:03:55 -1898.091289 0.0024 MDMin: 170 16:03:56 -1898.091291 0.0024 MDMin: 171 16:03:57 -1898.091292 0.0024 MDMin: 172 16:03:58 -1898.091294 0.0024 MDMin: 173 16:03:59 -1898.091295 0.0024 MDMin: 174 16:04:00 -1898.091297 0.0024 MDMin: 175 16:04:01 -1898.091299 0.0024 MDMin: 176 16:04:02 -1898.091301 0.0020 MDMin: 177 16:04:03 -1898.091303 0.0033 MDMin: 178 16:04:03 -1898.091304 0.0028 MDMin: 179 16:04:05 -1898.091309 0.0020 MDMin: 180 16:04:06 -1898.091312 0.0038 MDMin: 181 16:04:06 -1898.091314 0.0033 MDMin: 182 16:04:07 -1898.091319 0.0022 MDMin: 183 16:04:08 -1898.091324 0.0037 MDMin: 184 16:04:09 -1898.091326 0.0032 MDMin: 185 16:04:09 -1898.091331 0.0023 MDMin: 186 16:04:10 -1898.091332 0.0023 MDMin: 187 16:04:11 -1898.091333 0.0025 MDMin: 188 16:04:12 -1898.091335 0.0021 MDMin: 189 16:04:13 -1898.091336 0.0032 MDMin: 190 16:04:13 -1898.091338 0.0028 MDMin: 191 16:04:14 -1898.091342 0.0020 MDMin: 192 16:04:15 -1898.091344 0.0038 MDMin: 193 16:04:16 -1898.091346 0.0033 MDMin: 194 16:04:17 -1898.091351 0.0021 MDMin: 195 16:04:17 -1898.091356 0.0037 MDMin: 196 16:04:18 -1898.091358 0.0032 MDMin: 197 16:04:19 -1898.091363 0.0023 MDMin: 198 16:04:20 -1898.091364 0.0023 MDMin: 199 16:04:21 -1898.091365 0.0024 MDMin: 200 16:04:22 -1898.091366 0.0021 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1898.087464 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4653427385208033 Migration Energy: 0.8041110741087323 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 16:04:25 -3017.399964 1.7726 MDMin: 1 16:04:26 -3017.628491 1.2700 MDMin: 2 16:04:27 -3017.914903 0.3553 MDMin: 3 16:04:27 -3017.994698 0.8045 MDMin: 4 16:04:28 -3018.001352 0.4854 MDMin: 5 16:04:29 -3018.005313 0.6296 MDMin: 6 16:04:30 -3018.007689 0.5484 MDMin: 7 16:04:31 -3018.009181 0.4949 MDMin: 8 16:04:32 -3018.010500 0.4431 MDMin: 9 16:04:33 -3018.011711 0.4788 MDMin: 10 16:04:34 -3018.012691 0.4259 MDMin: 11 16:04:35 -3018.013497 0.4319 MDMin: 12 16:04:36 -3018.014245 0.3837 MDMin: 13 16:04:38 -3018.014887 0.4050 MDMin: 14 16:04:38 -3018.015456 0.3624 MDMin: 15 16:04:39 -3018.015976 0.3774 MDMin: 16 16:04:41 -3018.016425 0.3291 MDMin: 17 16:04:41 -3018.016842 0.3489 MDMin: 18 16:04:42 -3018.017231 0.3255 MDMin: 19 16:04:43 -3018.017561 0.3369 MDMin: 20 16:04:44 -3018.017879 0.2827 MDMin: 21 16:04:46 -3018.018170 0.2948 MDMin: 22 16:04:46 -3018.018445 0.3128 MDMin: 23 16:04:47 -3018.018699 0.3195 MDMin: 24 16:04:49 -3018.018907 0.2186 MDMin: 25 16:04:50 -3018.019118 0.2255 MDMin: 26 16:04:52 -3018.019358 0.3269 MDMin: 27 16:04:53 -3018.019543 0.3447 MDMin: 28 16:04:54 -3018.019682 0.1128 MDMin: 29 16:04:56 -3018.019869 0.1425 MDMin: 30 16:04:57 -3018.020105 0.3739 MDMin: 31 16:04:59 -3018.020264 0.4160 MDMin: 32 16:05:00 -3018.020361 0.0452 MDMin: 33 16:05:01 -3018.020542 0.0816 MDMin: 34 16:05:02 -3018.020793 0.3611 MDMin: 35 16:05:04 -3018.020916 0.4349 MDMin: 36 16:05:05 -3018.020987 0.0316 MDMin: 37 16:05:06 -3018.021123 0.0568 MDMin: 38 16:05:06 -3018.021324 0.2810 MDMin: 39 16:05:07 -3018.021419 0.3826 MDMin: 40 16:05:08 -3018.021471 0.0650 MDMin: 41 16:05:09 -3018.021520 0.0339 MDMin: 42 16:05:10 -3018.021639 0.1115 MDMin: 43 16:05:11 -3018.021754 0.2767 MDMin: 44 16:05:12 -3018.021805 0.2238 MDMin: 45 16:05:13 -3018.021841 0.1245 MDMin: 46 16:05:14 -3018.021880 0.0687 MDMin: 47 16:05:15 -3018.021941 0.1056 MDMin: 48 16:05:17 -3018.022004 0.2197 MDMin: 49 16:05:18 -3018.022044 0.2141 MDMin: 50 16:05:20 -3018.022075 0.0786 MDMin: 51 16:05:22 -3018.022103 0.0403 MDMin: 52 16:05:23 -3018.022165 0.1057 MDMin: 53 16:05:24 -3018.022220 0.1930 MDMin: 54 16:05:26 -3018.022249 0.1504 MDMin: 55 16:05:27 -3018.022273 0.0769 MDMin: 56 16:05:27 -3018.022301 0.0717 MDMin: 57 16:05:29 -3018.022340 0.1024 MDMin: 58 16:05:30 -3018.022373 0.1525 MDMin: 59 16:05:32 -3018.022398 0.1232 MDMin: 60 16:05:33 -3018.022418 0.0578 MDMin: 61 16:05:34 -3018.022445 0.0583 MDMin: 62 16:05:35 -3018.022481 0.1254 MDMin: 63 16:05:36 -3018.022507 0.1418 MDMin: 64 16:05:38 -3018.022525 0.0747 MDMin: 65 16:05:39 -3018.022542 0.0369 MDMin: 66 16:05:40 -3018.022572 0.0778 MDMin: 67 16:05:41 -3018.022603 0.1287 MDMin: 68 16:05:42 -3018.022621 0.1161 MDMin: 69 16:05:43 -3018.022636 0.0573 MDMin: 70 16:05:44 -3018.022652 0.0514 MDMin: 71 16:05:44 -3018.022677 0.0753 MDMin: 72 16:05:45 -3018.022699 0.1189 MDMin: 73 16:05:47 -3018.022714 0.0910 MDMin: 74 16:05:47 -3018.022726 0.0430 MDMin: 75 16:05:48 -3018.022743 0.0459 MDMin: 76 16:05:49 -3018.022767 0.0974 MDMin: 77 16:05:51 -3018.022783 0.1052 MDMin: 78 16:05:51 -3018.022795 0.0584 MDMin: 79 16:05:53 -3018.022806 0.0295 MDMin: 80 16:05:54 -3018.022826 0.0599 MDMin: 81 16:05:55 -3018.022847 0.0979 MDMin: 82 16:05:56 -3018.022859 0.0924 MDMin: 83 16:05:57 -3018.022868 0.0441 MDMin: 84 16:05:58 -3018.022880 0.0404 MDMin: 85 16:05:59 -3018.022897 0.0613 MDMin: 86 16:06:00 -3018.022912 0.0951 MDMin: 87 16:06:00 -3018.022922 0.0691 MDMin: 88 16:06:01 -3018.022931 0.0331 MDMin: 89 16:06:02 -3018.022943 0.0397 MDMin: 90 16:06:03 -3018.022960 0.0821 MDMin: 91 16:06:04 -3018.022971 0.0814 MDMin: 92 16:06:05 -3018.022980 0.0429 MDMin: 93 16:06:06 -3018.022988 0.0267 MDMin: 94 16:06:07 -3018.023003 0.0535 MDMin: 95 16:06:09 -3018.023016 0.0787 MDMin: 96 16:06:10 -3018.023025 0.0688 MDMin: 97 16:06:11 -3018.023032 0.0318 MDMin: 98 16:06:12 -3018.023042 0.0378 MDMin: 99 16:06:13 -3018.023055 0.0584 MDMin: 100 16:06:14 -3018.023065 0.0754 MDMin: 101 16:06:15 -3018.023072 0.0463 MDMin: 102 16:06:15 -3018.023079 0.0292 MDMin: 103 16:06:16 -3018.023090 0.0399 MDMin: 104 16:06:16 -3018.023101 0.0721 MDMin: 105 16:06:16 -3018.023109 0.0615 MDMin: 106 16:06:17 -3018.023115 0.0303 MDMin: 107 16:06:18 -3018.023123 0.0294 MDMin: 108 16:06:19 -3018.023135 0.0571 MDMin: 109 16:06:20 -3018.023143 0.0636 MDMin: 110 16:06:21 -3018.023150 0.0423 MDMin: 111 16:06:22 -3018.023155 0.0238 MDMin: 112 16:06:23 -3018.023165 0.0398 MDMin: 113 16:06:24 -3018.023175 0.0593 MDMin: 114 16:06:25 -3018.023182 0.0575 MDMin: 115 16:06:26 -3018.023187 0.0271 MDMin: 116 16:06:27 -3018.023194 0.0298 MDMin: 117 16:06:28 -3018.023204 0.0467 MDMin: 118 16:06:29 -3018.023212 0.0621 MDMin: 119 16:06:30 -3018.023217 0.0386 MDMin: 120 16:06:30 -3018.023222 0.0238 MDMin: 121 16:06:31 -3018.023230 0.0332 MDMin: 122 16:06:32 -3018.023239 0.0594 MDMin: 123 16:06:34 -3018.023245 0.0501 MDMin: 124 16:06:35 -3018.023250 0.0245 MDMin: 125 16:06:36 -3018.023256 0.0254 MDMin: 126 16:06:37 -3018.023265 0.0484 MDMin: 127 16:06:38 -3018.023272 0.0523 MDMin: 128 16:06:39 -3018.023276 0.0340 MDMin: 129 16:06:39 -3018.023281 0.0208 MDMin: 130 16:06:40 -3018.023289 0.0343 MDMin: 131 16:06:41 -3018.023296 0.0498 MDMin: 132 16:06:42 -3018.023302 0.0472 MDMin: 133 16:06:43 -3018.023306 0.0217 MDMin: 134 16:06:44 -3018.023312 0.0263 MDMin: 135 16:06:45 -3018.023319 0.0418 MDMin: 136 16:06:46 -3018.023325 0.0510 MDMin: 137 16:06:47 -3018.023329 0.0289 MDMin: 138 16:06:48 -3018.023334 0.0212 MDMin: 139 16:06:49 -3018.023341 0.0313 MDMin: 140 16:06:50 -3018.023347 0.0504 MDMin: 141 16:06:51 -3018.023352 0.0393 MDMin: 142 16:06:52 -3018.023356 0.0199 MDMin: 143 16:06:53 -3018.023361 0.0247 MDMin: 144 16:06:54 -3018.023368 0.0449 MDMin: 145 16:06:55 -3018.023373 0.0432 MDMin: 146 16:06:56 -3018.023377 0.0235 MDMin: 147 16:06:57 -3018.023381 0.0211 MDMin: 148 16:06:58 -3018.023388 0.0357 MDMin: 149 16:06:59 -3018.023393 0.0413 MDMin: 150 16:07:00 -3018.023397 0.0303 MDMin: 151 16:07:00 -3018.023401 0.0189 MDMin: 152 16:07:02 -3018.023406 0.0276 MDMin: 153 16:07:02 -3018.023412 0.0389 MDMin: 154 16:07:03 -3018.023416 0.0371 MDMin: 155 16:07:04 -3018.023419 0.0196 MDMin: 156 16:07:06 -3018.023424 0.0223 MDMin: 157 16:07:06 -3018.023429 0.0338 MDMin: 158 16:07:07 -3018.023434 0.0402 MDMin: 159 16:07:09 -3018.023437 0.0238 MDMin: 160 16:07:10 -3018.023441 0.0190 MDMin: 161 16:07:11 -3018.023446 0.0273 MDMin: 162 16:07:12 -3018.023451 0.0398 MDMin: 163 16:07:13 -3018.023455 0.0291 MDMin: 164 16:07:14 -3018.023458 0.0176 MDMin: 165 16:07:15 -3018.023462 0.0234 MDMin: 166 16:07:16 -3018.023468 0.0376 MDMin: 167 16:07:17 -3018.023471 0.0329 MDMin: 168 16:07:18 -3018.023474 0.0183 MDMin: 169 16:07:19 -3018.023478 0.0204 MDMin: 170 16:07:19 -3018.023483 0.0328 MDMin: 171 16:07:20 -3018.023487 0.0320 MDMin: 172 16:07:21 -3018.023490 0.0209 MDMin: 173 16:07:22 -3018.023493 0.0184 MDMin: 174 16:07:24 -3018.023498 0.0275 MDMin: 175 16:07:25 -3018.023502 0.0313 MDMin: 176 16:07:26 -3018.023505 0.0246 MDMin: 177 16:07:27 -3018.023508 0.0174 MDMin: 178 16:07:28 -3018.023512 0.0241 MDMin: 179 16:07:29 -3018.023516 0.0302 MDMin: 180 16:07:30 -3018.023519 0.0283 MDMin: 181 16:07:31 -3018.023522 0.0171 MDMin: 182 16:07:32 -3018.023525 0.0204 MDMin: 183 16:07:33 -3018.023530 0.0278 MDMin: 184 16:07:34 -3018.023533 0.0288 MDMin: 185 16:07:35 -3018.023536 0.0181 MDMin: 186 16:07:36 -3018.023539 0.0179 MDMin: 187 16:07:37 -3018.023543 0.0247 MDMin: 188 16:07:38 -3018.023546 0.0294 MDMin: 189 16:07:39 -3018.023549 0.0200 MDMin: 190 16:07:40 -3018.023551 0.0164 MDMin: 191 16:07:41 -3018.023555 0.0216 MDMin: 192 16:07:42 -3018.023559 0.0286 MDMin: 193 16:07:43 -3018.023561 0.0218 MDMin: 194 16:07:44 -3018.023564 0.0159 MDMin: 195 16:07:45 -3018.023567 0.0193 MDMin: 196 16:07:47 -3018.023571 0.0268 MDMin: 197 16:07:48 -3018.023574 0.0229 MDMin: 198 16:07:49 -3018.023576 0.0163 MDMin: 199 16:07:50 -3018.023579 0.0177 MDMin: 200 16:07:51 -3018.023583 0.0243 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 3018.018901 Iterations: 15 Function evaluations: 30 Formation Energy: 1.4645091235470318 Migration Energy: 0.8054264566208076 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8040332432135529, 1.4670917831001589] [6, 0.8041110741087323, 1.4653427385208033] [7, 0.8054264566208076, 1.4645091235470318] [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: [0.8040332432135529, 0.8041110741087323] Fitting Results: (array([ 0.80421798, -0.02309268]), 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: [0.8041110741087323, 0.8054264566208076] Fitting Results: (array([ 0.80766364, -0.7673548 ]), 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: [0.8040332432135529, 0.8041110741087323, 0.8054264566208076] Fitting Results: (array([ 0.80576266, -0.23912518]), array([4.60498871e-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: [1.4670917831001589, 1.4653427385208033] Fitting Results: (array([1.4629402 , 0.51894729]), 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: [1.4653427385208033, 1.4645091235470318] Fitting Results: (array([1.46309132, 0.48630603]), 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: [1.4670917831001589, 1.4653427385208033, 1.4645091235470318] Fitting Results: (array([1.46300795, 0.50947271]), array([8.85748793e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8076636426255972, 0.0019009778558908286] Vacancy Formation Energy: [1.4630913217018777, 8.337158490689944e-05] FIRE Uncertainty: 0.0 [Final Results] [ { "property-id" "tag:staff@noreply.openkim.org,2015-09-16:property/monovacancy-neutral-migration-energy-crystal-npt" "instance-id" 1 "vacancy-migration-energy" { "source-value" 0.8076636426255972 "source-unit" "eV" "source-std-uncert-value" 0.0019009778558908286 } "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" 2.5001621698029344 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747726817881 "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" 1.4630913217018777 "source-unit" "eV" "source-std-uncert-value" 8.337158490689944e-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" 2.5001621698029344 "source-unit" "angstrom" } "host-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "host-c" { "source-value" 4.082747726817881 "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" -8.818361565930495 "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" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.5001621698029344 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.082747726817881 "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" ] } } ]