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: Mo Pair_Morse_Shifted_GirifalcoWeizer_LowCutoff_Mo__MO_228581001644_001 bcc [3.1582519710100003] 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 22:50:51 -1581.441152 3.1321 MDMin: 1 22:50:52 -1582.285847 0.9498 MDMin: 2 22:50:52 -1582.724557 0.4238 MDMin: 3 22:50:52 -1582.835762 0.2907 MDMin: 4 22:50:52 -1582.879807 0.3724 MDMin: 5 22:50:52 -1582.910458 0.3158 MDMin: 6 22:50:52 -1582.952623 0.1816 MDMin: 7 22:50:52 -1582.968370 0.1597 MDMin: 8 22:50:52 -1582.968246 0.2810 MDMin: 9 22:50:53 -1582.987281 0.1574 MDMin: 10 22:50:53 -1583.000744 0.1076 MDMin: 11 22:50:53 -1583.007067 0.0960 MDMin: 12 22:50:53 -1582.999180 0.1858 MDMin: 13 22:50:53 -1583.007872 0.1229 MDMin: 14 22:50:53 -1583.016289 0.0544 MDMin: 15 22:50:53 -1583.017472 0.0647 MDMin: 16 22:50:53 -1583.017592 0.1232 MDMin: 17 22:50:54 -1583.018524 0.1220 MDMin: 18 22:50:54 -1583.019436 0.0392 MDMin: 19 22:50:54 -1583.019729 0.0367 MDMin: 20 22:50:54 -1583.020021 0.0625 MDMin: 21 22:50:54 -1583.020192 0.0663 MDMin: 22 22:50:54 -1583.020291 0.0336 MDMin: 23 22:50:55 -1583.020394 0.0308 MDMin: 24 22:50:55 -1583.020530 0.0406 MDMin: 25 22:50:55 -1583.020586 0.0487 MDMin: 26 22:50:55 -1583.020624 0.0263 MDMin: 27 22:50:55 -1583.020656 0.0260 MDMin: 28 22:50:55 -1583.020719 0.0234 MDMin: 29 22:50:56 -1583.020763 0.0424 MDMin: 30 22:50:56 -1583.020783 0.0316 MDMin: 31 22:50:56 -1583.020798 0.0213 MDMin: 32 22:50:56 -1583.020815 0.0206 MDMin: 33 22:50:56 -1583.020833 0.0190 MDMin: 34 22:50:57 -1583.020850 0.0246 MDMin: 35 22:50:57 -1583.020859 0.0214 MDMin: 36 22:50:57 -1583.020868 0.0173 MDMin: 37 22:50:57 -1583.020881 0.0160 MDMin: 38 22:50:57 -1583.020891 0.0210 MDMin: 39 22:50:58 -1583.020898 0.0155 MDMin: 40 22:50:58 -1583.020903 0.0142 MDMin: 41 22:50:58 -1583.020910 0.0135 MDMin: 42 22:50:58 -1583.020917 0.0152 MDMin: 43 22:50:58 -1583.020923 0.0143 MDMin: 44 22:50:59 -1583.020926 0.0125 MDMin: 45 22:50:59 -1583.020930 0.0120 MDMin: 46 22:50:59 -1583.020936 0.0117 MDMin: 47 22:50:59 -1583.020941 0.0124 MDMin: 48 22:50:59 -1583.020943 0.0110 MDMin: 49 22:50:59 -1583.020946 0.0106 MDMin: 50 22:51:00 -1583.020950 0.0103 MDMin: 51 22:51:00 -1583.020956 0.0107 MDMin: 52 22:51:00 -1583.020958 0.0097 MDMin: 53 22:51:00 -1583.020960 0.0094 MDMin: 54 22:51:00 -1583.020963 0.0091 MDMin: 55 22:51:00 -1583.020969 0.0091 MDMin: 56 22:51:01 -1583.020972 0.0085 MDMin: 57 22:51:01 -1583.020974 0.0081 MDMin: 58 22:51:01 -1583.020977 0.0080 MDMin: 59 22:51:01 -1583.020980 0.0077 MDMin: 60 22:51:01 -1583.020983 0.0075 MDMin: 61 22:51:01 -1583.020985 0.0072 MDMin: 62 22:51:02 -1583.020987 0.0071 MDMin: 63 22:51:02 -1583.020990 0.0068 MDMin: 64 22:51:02 -1583.020994 0.0066 MDMin: 65 22:51:02 -1583.020996 0.0064 MDMin: 66 22:51:02 -1583.020997 0.0062 MDMin: 67 22:51:02 -1583.021000 0.0060 MDMin: 68 22:51:02 -1583.021005 0.0058 MDMin: 69 22:51:03 -1583.021007 0.0057 MDMin: 70 22:51:03 -1583.021009 0.0054 MDMin: 71 22:51:03 -1583.021011 0.0053 MDMin: 72 22:51:03 -1583.021015 0.0051 MDMin: 73 22:51:03 -1583.021017 0.0051 MDMin: 74 22:51:04 -1583.021019 0.0048 MDMin: 75 22:51:04 -1583.021021 0.0048 MDMin: 76 22:51:04 -1583.021023 0.0046 MDMin: 77 22:51:04 -1583.021027 0.0045 MDMin: 78 22:51:04 -1583.021028 0.0043 MDMin: 79 22:51:05 -1583.021030 0.0042 MDMin: 80 22:51:05 -1583.021032 0.0041 MDMin: 81 22:51:05 -1583.021036 0.0041 MDMin: 82 22:51:05 -1583.021038 0.0039 MDMin: 83 22:51:05 -1583.021039 0.0038 MDMin: 84 22:51:05 -1583.021042 0.0036 MDMin: 85 22:51:06 -1583.021046 0.0036 MDMin: 86 22:51:06 -1583.021048 0.0035 MDMin: 87 22:51:06 -1583.021049 0.0033 MDMin: 88 22:51:06 -1583.021051 0.0033 MDMin: 89 22:51:06 -1583.021054 0.0032 MDMin: 90 22:51:06 -1583.021057 0.0031 MDMin: 91 22:51:06 -1583.021058 0.0030 MDMin: 92 22:51:06 -1583.021060 0.0030 MDMin: 93 22:51:06 -1583.021063 0.0030 MDMin: 94 22:51:07 -1583.021065 0.0030 MDMin: 95 22:51:07 -1583.021067 0.0029 MDMin: 96 22:51:07 -1583.021069 0.0029 MDMin: 97 22:51:07 -1583.021071 0.0029 MDMin: 98 22:51:07 -1583.021074 0.0029 MDMin: 99 22:51:07 -1583.021076 0.0030 MDMin: 100 22:51:08 -1583.021077 0.0029 MDMin: 101 22:51:08 -1583.021080 0.0029 MDMin: 102 22:51:08 -1583.021083 0.0029 MDMin: 103 22:51:08 -1583.021085 0.0030 MDMin: 104 22:51:08 -1583.021086 0.0029 MDMin: 105 22:51:09 -1583.021088 0.0029 MDMin: 106 22:51:09 -1583.021090 0.0029 MDMin: 107 22:51:09 -1583.021093 0.0030 MDMin: 108 22:51:09 -1583.021095 0.0029 MDMin: 109 22:51:09 -1583.021096 0.0029 MDMin: 110 22:51:10 -1583.021099 0.0029 MDMin: 111 22:51:10 -1583.021101 0.0029 MDMin: 112 22:51:10 -1583.021103 0.0028 MDMin: 113 22:51:10 -1583.021104 0.0029 MDMin: 114 22:51:10 -1583.021106 0.0028 MDMin: 115 22:51:11 -1583.021109 0.0029 MDMin: 116 22:51:11 -1583.021111 0.0028 MDMin: 117 22:51:11 -1583.021113 0.0028 MDMin: 118 22:51:11 -1583.021114 0.0028 MDMin: 119 22:51:11 -1583.021116 0.0028 MDMin: 120 22:51:12 -1583.021120 0.0027 MDMin: 121 22:51:12 -1583.021122 0.0028 MDMin: 122 22:51:12 -1583.021123 0.0027 MDMin: 123 22:51:12 -1583.021125 0.0028 MDMin: 124 22:51:12 -1583.021127 0.0027 MDMin: 125 22:51:13 -1583.021129 0.0028 MDMin: 126 22:51:13 -1583.021131 0.0027 MDMin: 127 22:51:13 -1583.021132 0.0027 MDMin: 128 22:51:13 -1583.021134 0.0027 MDMin: 129 22:51:13 -1583.021136 0.0027 MDMin: 130 22:51:14 -1583.021138 0.0026 MDMin: 131 22:51:14 -1583.021140 0.0027 MDMin: 132 22:51:14 -1583.021141 0.0026 MDMin: 133 22:51:14 -1583.021143 0.0026 MDMin: 134 22:51:14 -1583.021146 0.0026 MDMin: 135 22:51:15 -1583.021147 0.0026 MDMin: 136 22:51:15 -1583.021149 0.0026 MDMin: 137 22:51:15 -1583.021151 0.0026 MDMin: 138 22:51:15 -1583.021153 0.0025 MDMin: 139 22:51:15 -1583.021155 0.0026 MDMin: 140 22:51:16 -1583.021156 0.0025 MDMin: 141 22:51:16 -1583.021158 0.0025 MDMin: 142 22:51:16 -1583.021160 0.0025 MDMin: 143 22:51:16 -1583.021162 0.0025 MDMin: 144 22:51:17 -1583.021164 0.0024 MDMin: 145 22:51:17 -1583.021165 0.0024 MDMin: 146 22:51:17 -1583.021167 0.0024 MDMin: 147 22:51:17 -1583.021169 0.0024 MDMin: 148 22:51:17 -1583.021171 0.0025 MDMin: 149 22:51:18 -1583.021173 0.0024 MDMin: 150 22:51:18 -1583.021174 0.0024 MDMin: 151 22:51:18 -1583.021176 0.0024 MDMin: 152 22:51:18 -1583.021178 0.0023 MDMin: 153 22:51:18 -1583.021180 0.0025 MDMin: 154 22:51:19 -1583.021182 0.0023 MDMin: 155 22:51:19 -1583.021183 0.0023 MDMin: 156 22:51:19 -1583.021185 0.0023 MDMin: 157 22:51:19 -1583.021186 0.0023 MDMin: 158 22:51:19 -1583.021188 0.0022 MDMin: 159 22:51:19 -1583.021189 0.0022 MDMin: 160 22:51:20 -1583.021191 0.0022 MDMin: 161 22:51:20 -1583.021193 0.0022 MDMin: 162 22:51:20 -1583.021194 0.0022 MDMin: 163 22:51:20 -1583.021196 0.0022 MDMin: 164 22:51:20 -1583.021197 0.0022 MDMin: 165 22:51:21 -1583.021199 0.0024 MDMin: 166 22:51:21 -1583.021201 0.0021 MDMin: 167 22:51:21 -1583.021202 0.0021 MDMin: 168 22:51:21 -1583.021204 0.0021 MDMin: 169 22:51:21 -1583.021205 0.0021 MDMin: 170 22:51:22 -1583.021207 0.0024 MDMin: 171 22:51:22 -1583.021209 0.0021 MDMin: 172 22:51:22 -1583.021211 0.0021 MDMin: 173 22:51:22 -1583.021212 0.0021 MDMin: 174 22:51:23 -1583.021214 0.0020 MDMin: 175 22:51:23 -1583.021215 0.0023 MDMin: 176 22:51:23 -1583.021217 0.0020 MDMin: 177 22:51:23 -1583.021218 0.0020 MDMin: 178 22:51:23 -1583.021219 0.0020 MDMin: 179 22:51:24 -1583.021221 0.0022 MDMin: 180 22:51:24 -1583.021223 0.0020 MDMin: 181 22:51:24 -1583.021224 0.0020 MDMin: 182 22:51:24 -1583.021225 0.0020 MDMin: 183 22:51:24 -1583.021226 0.0020 MDMin: 184 22:51:25 -1583.021228 0.0024 MDMin: 185 22:51:25 -1583.021230 0.0019 MDMin: 186 22:51:25 -1583.021232 0.0019 MDMin: 187 22:51:25 -1583.021233 0.0019 MDMin: 188 22:51:25 -1583.021235 0.0019 MDMin: 189 22:51:25 -1583.021237 0.0023 MDMin: 190 22:51:26 -1583.021238 0.0019 MDMin: 191 22:51:26 -1583.021239 0.0020 MDMin: 192 22:51:26 -1583.021241 0.0019 MDMin: 193 22:51:26 -1583.021242 0.0019 MDMin: 194 22:51:26 -1583.021243 0.0025 MDMin: 195 22:51:26 -1583.021246 0.0018 MDMin: 196 22:51:26 -1583.021248 0.0019 MDMin: 197 22:51:27 -1583.021249 0.0018 MDMin: 198 22:51:27 -1583.021251 0.0018 MDMin: 199 22:51:27 -1583.021252 0.0023 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1583.016800 Iterations: 15 Function evaluations: 30 Formation Energy: 4.75305771409 Migration Energy: 0.870454143606 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 22:51:33 -2742.680890 3.1591 MDMin: 1 22:51:33 -2743.535888 0.9517 MDMin: 2 22:51:33 -2743.977006 0.4120 MDMin: 3 22:51:34 -2744.088649 0.2899 MDMin: 4 22:51:34 -2744.131632 0.3807 MDMin: 5 22:51:34 -2744.166174 0.2903 MDMin: 6 22:51:35 -2744.204698 0.1907 MDMin: 7 22:51:35 -2744.221607 0.1708 MDMin: 8 22:51:35 -2744.224622 0.2747 MDMin: 9 22:51:35 -2744.244559 0.1500 MDMin: 10 22:51:36 -2744.258818 0.1012 MDMin: 11 22:51:36 -2744.264411 0.0881 MDMin: 12 22:51:36 -2744.255288 0.1906 MDMin: 13 22:51:37 -2744.270619 0.0904 MDMin: 14 22:51:37 -2744.277447 0.0621 MDMin: 15 22:51:37 -2744.279922 0.0534 MDMin: 16 22:51:37 -2744.277209 0.0883 MDMin: 17 22:51:38 -2744.278999 0.0846 MDMin: 18 22:51:38 -2744.283824 0.0371 MDMin: 19 22:51:38 -2744.284291 0.0362 MDMin: 20 22:51:39 -2744.284764 0.0444 MDMin: 21 22:51:39 -2744.284979 0.0633 MDMin: 22 22:51:39 -2744.285365 0.0289 MDMin: 23 22:51:39 -2744.285489 0.0255 MDMin: 24 22:51:40 -2744.285712 0.0244 MDMin: 25 22:51:40 -2744.285889 0.0481 MDMin: 26 22:51:40 -2744.285958 0.0388 MDMin: 27 22:51:40 -2744.286000 0.0193 MDMin: 28 22:51:41 -2744.286043 0.0179 MDMin: 29 22:51:41 -2744.286118 0.0175 MDMin: 30 22:51:41 -2744.286168 0.0332 MDMin: 31 22:51:41 -2744.286191 0.0210 MDMin: 32 22:51:42 -2744.286207 0.0135 MDMin: 33 22:51:42 -2744.286232 0.0132 MDMin: 34 22:51:42 -2744.286258 0.0192 MDMin: 35 22:51:42 -2744.286273 0.0268 MDMin: 36 22:51:43 -2744.286281 0.0207 MDMin: 37 22:51:43 -2744.286291 0.0130 MDMin: 38 22:51:43 -2744.286306 0.0128 MDMin: 39 22:51:43 -2744.286315 0.0174 MDMin: 40 22:51:43 -2744.286320 0.0106 MDMin: 41 22:51:44 -2744.286324 0.0104 MDMin: 42 22:51:44 -2744.286333 0.0102 MDMin: 43 22:51:44 -2744.286339 0.0162 MDMin: 44 22:51:45 -2744.286344 0.0125 MDMin: 45 22:51:45 -2744.286347 0.0096 MDMin: 46 22:51:45 -2744.286351 0.0095 MDMin: 47 22:51:45 -2744.286357 0.0103 MDMin: 48 22:51:46 -2744.286361 0.0117 MDMin: 49 22:51:46 -2744.286363 0.0089 MDMin: 50 22:51:46 -2744.286366 0.0087 MDMin: 51 22:51:46 -2744.286370 0.0124 MDMin: 52 22:51:47 -2744.286375 0.0105 MDMin: 53 22:51:47 -2744.286377 0.0081 MDMin: 54 22:51:47 -2744.286379 0.0080 MDMin: 55 22:51:48 -2744.286383 0.0078 MDMin: 56 22:51:48 -2744.286387 0.0090 MDMin: 57 22:51:48 -2744.286390 0.0082 MDMin: 58 22:51:48 -2744.286392 0.0072 MDMin: 59 22:51:49 -2744.286394 0.0070 MDMin: 60 22:51:49 -2744.286398 0.0068 MDMin: 61 22:51:49 -2744.286401 0.0071 MDMin: 62 22:51:50 -2744.286403 0.0117 MDMin: 63 22:51:50 -2744.286405 0.0064 MDMin: 64 22:51:50 -2744.286408 0.0061 MDMin: 65 22:51:51 -2744.286411 0.0065 MDMin: 66 22:51:51 -2744.286413 0.0058 MDMin: 67 22:51:51 -2744.286415 0.0057 MDMin: 68 22:51:52 -2744.286418 0.0055 MDMin: 69 22:51:52 -2744.286421 0.0055 MDMin: 70 22:51:52 -2744.286424 0.0051 MDMin: 71 22:51:52 -2744.286425 0.0051 MDMin: 72 22:51:53 -2744.286428 0.0049 MDMin: 73 22:51:53 -2744.286431 0.0048 MDMin: 74 22:51:53 -2744.286434 0.0048 MDMin: 75 22:51:53 -2744.286436 0.0045 MDMin: 76 22:51:54 -2744.286437 0.0044 MDMin: 77 22:51:54 -2744.286440 0.0043 MDMin: 78 22:51:54 -2744.286444 0.0044 MDMin: 79 22:51:55 -2744.286446 0.0040 MDMin: 80 22:51:55 -2744.286447 0.0039 MDMin: 81 22:51:55 -2744.286450 0.0038 MDMin: 82 22:51:56 -2744.286454 0.0036 MDMin: 83 22:51:56 -2744.286456 0.0037 MDMin: 84 22:51:56 -2744.286457 0.0034 MDMin: 85 22:51:56 -2744.286460 0.0034 MDMin: 86 22:51:57 -2744.286463 0.0032 MDMin: 87 22:51:57 -2744.286466 0.0033 MDMin: 88 22:51:57 -2744.286468 0.0030 MDMin: 89 22:51:57 -2744.286469 0.0030 MDMin: 90 22:51:58 -2744.286472 0.0029 MDMin: 91 22:51:58 -2744.286475 0.0029 MDMin: 92 22:51:58 -2744.286477 0.0027 MDMin: 93 22:51:59 -2744.286478 0.0026 MDMin: 94 22:51:59 -2744.286481 0.0025 MDMin: 95 22:51:59 -2744.286484 0.0025 MDMin: 96 22:52:00 -2744.286486 0.0025 MDMin: 97 22:52:00 -2744.286487 0.0024 MDMin: 98 22:52:00 -2744.286490 0.0024 MDMin: 99 22:52:00 -2744.286493 0.0024 MDMin: 100 22:52:01 -2744.286495 0.0024 MDMin: 101 22:52:01 -2744.286497 0.0024 MDMin: 102 22:52:01 -2744.286499 0.0023 MDMin: 103 22:52:01 -2744.286501 0.0024 MDMin: 104 22:52:02 -2744.286503 0.0023 MDMin: 105 22:52:02 -2744.286505 0.0024 MDMin: 106 22:52:02 -2744.286507 0.0023 MDMin: 107 22:52:02 -2744.286510 0.0024 MDMin: 108 22:52:03 -2744.286511 0.0023 MDMin: 109 22:52:03 -2744.286514 0.0024 MDMin: 110 22:52:03 -2744.286515 0.0023 MDMin: 111 22:52:04 -2744.286518 0.0024 MDMin: 112 22:52:04 -2744.286520 0.0023 MDMin: 113 22:52:04 -2744.286522 0.0024 MDMin: 114 22:52:04 -2744.286524 0.0023 MDMin: 115 22:52:05 -2744.286525 0.0023 MDMin: 116 22:52:05 -2744.286527 0.0024 MDMin: 117 22:52:05 -2744.286531 0.0023 MDMin: 118 22:52:06 -2744.286532 0.0023 MDMin: 119 22:52:06 -2744.286534 0.0023 MDMin: 120 22:52:06 -2744.286536 0.0023 MDMin: 121 22:52:07 -2744.286538 0.0024 MDMin: 122 22:52:07 -2744.286540 0.0022 MDMin: 123 22:52:07 -2744.286541 0.0022 MDMin: 124 22:52:07 -2744.286544 0.0022 MDMin: 125 22:52:08 -2744.286546 0.0022 MDMin: 126 22:52:08 -2744.286548 0.0024 MDMin: 127 22:52:08 -2744.286551 0.0022 MDMin: 128 22:52:08 -2744.286552 0.0022 MDMin: 129 22:52:09 -2744.286554 0.0022 MDMin: 130 22:52:09 -2744.286556 0.0021 MDMin: 131 22:52:09 -2744.286559 0.0024 MDMin: 132 22:52:09 -2744.286561 0.0021 MDMin: 133 22:52:10 -2744.286562 0.0021 MDMin: 134 22:52:10 -2744.286564 0.0021 MDMin: 135 22:52:10 -2744.286566 0.0021 MDMin: 136 22:52:11 -2744.286569 0.0024 MDMin: 137 22:52:11 -2744.286571 0.0021 MDMin: 138 22:52:11 -2744.286572 0.0020 MDMin: 139 22:52:11 -2744.286574 0.0020 MDMin: 140 22:52:12 -2744.286576 0.0020 MDMin: 141 22:52:12 -2744.286578 0.0024 MDMin: 142 22:52:12 -2744.286581 0.0020 MDMin: 143 22:52:12 -2744.286582 0.0020 MDMin: 144 22:52:13 -2744.286584 0.0020 MDMin: 145 22:52:13 -2744.286586 0.0021 MDMin: 146 22:52:13 -2744.286588 0.0019 MDMin: 147 22:52:13 -2744.286589 0.0019 MDMin: 148 22:52:14 -2744.286591 0.0023 MDMin: 149 22:52:14 -2744.286594 0.0019 MDMin: 150 22:52:14 -2744.286595 0.0019 MDMin: 151 22:52:14 -2744.286596 0.0019 MDMin: 152 22:52:15 -2744.286598 0.0019 MDMin: 153 22:52:15 -2744.286601 0.0024 MDMin: 154 22:52:16 -2744.286603 0.0018 MDMin: 155 22:52:16 -2744.286605 0.0019 MDMin: 156 22:52:16 -2744.286606 0.0018 MDMin: 157 22:52:16 -2744.286608 0.0018 MDMin: 158 22:52:17 -2744.286610 0.0023 MDMin: 159 22:52:17 -2744.286612 0.0019 MDMin: 160 22:52:17 -2744.286614 0.0018 MDMin: 161 22:52:18 -2744.286615 0.0018 MDMin: 162 22:52:18 -2744.286617 0.0022 MDMin: 163 22:52:18 -2744.286619 0.0018 MDMin: 164 22:52:18 -2744.286620 0.0017 MDMin: 165 22:52:19 -2744.286622 0.0024 MDMin: 166 22:52:19 -2744.286625 0.0018 MDMin: 167 22:52:19 -2744.286627 0.0019 MDMin: 168 22:52:20 -2744.286629 0.0017 MDMin: 169 22:52:20 -2744.286631 0.0017 MDMin: 170 22:52:20 -2744.286633 0.0023 MDMin: 171 22:52:20 -2744.286635 0.0017 MDMin: 172 22:52:21 -2744.286635 0.0020 MDMin: 173 22:52:21 -2744.286637 0.0016 MDMin: 174 22:52:21 -2744.286638 0.0016 MDMin: 175 22:52:21 -2744.286641 0.0024 MDMin: 176 22:52:22 -2744.286643 0.0018 MDMin: 177 22:52:22 -2744.286646 0.0020 MDMin: 178 22:52:22 -2744.286647 0.0016 MDMin: 179 22:52:23 -2744.286650 0.0016 MDMin: 180 22:52:23 -2744.286652 0.0024 MDMin: 181 22:52:23 -2744.286654 0.0020 MDMin: 182 22:52:23 -2744.286656 0.0015 MDMin: 183 22:52:24 -2744.286657 0.0015 MDMin: 184 22:52:24 -2744.286658 0.0022 MDMin: 185 22:52:24 -2744.286660 0.0018 MDMin: 186 22:52:24 -2744.286662 0.0019 MDMin: 187 22:52:25 -2744.286663 0.0015 MDMin: 188 22:52:25 -2744.286666 0.0015 MDMin: 189 22:52:25 -2744.286667 0.0023 MDMin: 190 22:52:25 -2744.286669 0.0015 MDMin: 191 22:52:26 -2744.286669 0.0020 MDMin: 192 22:52:26 -2744.286671 0.0014 MDMin: 193 22:52:26 -2744.286672 0.0014 MDMin: 194 22:52:26 -2744.286674 0.0023 MDMin: 195 22:52:27 -2744.286675 0.0019 MDMin: 196 22:52:27 -2744.286678 0.0020 MDMin: 197 22:52:27 -2744.286679 0.0016 MDMin: 198 22:52:28 -2744.286682 0.0014 MDMin: 199 22:52:28 -2744.286684 0.0025 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2744.282262 Iterations: 15 Function evaluations: 30 Formation Energy: 4.68724779789 Migration Energy: 0.84564781739 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 22:52:34 -4363.259272 3.1752 MDMin: 1 22:52:34 -4364.120867 0.9527 MDMin: 2 22:52:35 -4364.563816 0.4035 MDMin: 3 22:52:35 -4364.675069 0.2926 MDMin: 4 22:52:35 -4364.718064 0.3875 MDMin: 5 22:52:36 -4364.753607 0.2843 MDMin: 6 22:52:36 -4364.791693 0.1982 MDMin: 7 22:52:37 -4364.809094 0.1689 MDMin: 8 22:52:37 -4364.812907 0.2890 MDMin: 9 22:52:37 -4364.832968 0.1614 MDMin: 10 22:52:38 -4364.847443 0.0988 MDMin: 11 22:52:38 -4364.853234 0.0941 MDMin: 12 22:52:38 -4364.845768 0.2170 MDMin: 13 22:52:39 -4364.861169 0.1060 MDMin: 14 22:52:39 -4364.868216 0.0625 MDMin: 15 22:52:40 -4364.871588 0.0576 MDMin: 16 22:52:40 -4364.870663 0.1034 MDMin: 17 22:52:40 -4364.872134 0.1231 MDMin: 18 22:52:41 -4364.877079 0.0419 MDMin: 19 22:52:41 -4364.877720 0.0437 MDMin: 20 22:52:42 -4364.878706 0.0438 MDMin: 21 22:52:42 -4364.879255 0.0851 MDMin: 22 22:52:42 -4364.879691 0.0416 MDMin: 23 22:52:43 -4364.879913 0.0302 MDMin: 24 22:52:43 -4364.880304 0.0286 MDMin: 25 22:52:44 -4364.880679 0.0475 MDMin: 26 22:52:44 -4364.880838 0.0403 MDMin: 27 22:52:44 -4364.880936 0.0239 MDMin: 28 22:52:45 -4364.881067 0.0216 MDMin: 29 22:52:45 -4364.881245 0.0279 MDMin: 30 22:52:45 -4364.881350 0.0377 MDMin: 31 22:52:46 -4364.881407 0.0197 MDMin: 32 22:52:46 -4364.881460 0.0292 MDMin: 33 22:52:47 -4364.881564 0.0383 MDMin: 34 22:52:47 -4364.881689 0.0324 MDMin: 35 22:52:47 -4364.881745 0.0227 MDMin: 36 22:52:47 -4364.881782 0.0136 MDMin: 37 22:52:48 -4364.881838 0.0130 MDMin: 38 22:52:48 -4364.881907 0.0180 MDMin: 39 22:52:49 -4364.881946 0.0188 MDMin: 40 22:52:49 -4364.881969 0.0109 MDMin: 41 22:52:49 -4364.881998 0.0099 MDMin: 42 22:52:50 -4364.882041 0.0115 MDMin: 43 22:52:50 -4364.882070 0.0172 MDMin: 44 22:52:50 -4364.882087 0.0094 MDMin: 45 22:52:51 -4364.882100 0.0080 MDMin: 46 22:52:51 -4364.882129 0.0079 MDMin: 47 22:52:51 -4364.882158 0.0156 MDMin: 48 22:52:52 -4364.882171 0.0130 MDMin: 49 22:52:52 -4364.882179 0.0067 MDMin: 50 22:52:52 -4364.882191 0.0064 MDMin: 51 22:52:53 -4364.882209 0.0087 MDMin: 52 22:52:53 -4364.882220 0.0114 MDMin: 53 22:52:54 -4364.882226 0.0060 MDMin: 54 22:52:54 -4364.882233 0.0058 MDMin: 55 22:52:54 -4364.882245 0.0057 MDMin: 56 22:52:55 -4364.882256 0.0102 MDMin: 57 22:52:55 -4364.882261 0.0070 MDMin: 58 22:52:56 -4364.882265 0.0053 MDMin: 59 22:52:56 -4364.882273 0.0052 MDMin: 60 22:52:57 -4364.882282 0.0074 MDMin: 61 22:52:57 -4364.882287 0.0073 MDMin: 62 22:52:58 -4364.882290 0.0048 MDMin: 63 22:52:58 -4364.882295 0.0047 MDMin: 64 22:52:59 -4364.882301 0.0052 MDMin: 65 22:52:59 -4364.882306 0.0064 MDMin: 66 22:52:59 -4364.882308 0.0043 MDMin: 67 22:53:00 -4364.882312 0.0043 MDMin: 68 22:53:00 -4364.882317 0.0041 MDMin: 69 22:53:01 -4364.882321 0.0056 MDMin: 70 22:53:01 -4364.882324 0.0039 MDMin: 71 22:53:02 -4364.882326 0.0038 MDMin: 72 22:53:02 -4364.882331 0.0037 MDMin: 73 22:53:02 -4364.882336 0.0050 MDMin: 74 22:53:03 -4364.882339 0.0046 MDMin: 75 22:53:03 -4364.882341 0.0034 MDMin: 76 22:53:04 -4364.882343 0.0033 MDMin: 77 22:53:04 -4364.882348 0.0032 MDMin: 78 22:53:05 -4364.882351 0.0040 MDMin: 79 22:53:05 -4364.882352 0.0030 MDMin: 80 22:53:05 -4364.882354 0.0029 MDMin: 81 22:53:06 -4364.882358 0.0029 MDMin: 82 22:53:06 -4364.882362 0.0037 MDMin: 83 22:53:07 -4364.882364 0.0027 MDMin: 84 22:53:07 -4364.882365 0.0026 MDMin: 85 22:53:07 -4364.882368 0.0025 MDMin: 86 22:53:08 -4364.882372 0.0029 MDMin: 87 22:53:08 -4364.882375 0.0030 MDMin: 88 22:53:08 -4364.882376 0.0023 MDMin: 89 22:53:09 -4364.882378 0.0031 MDMin: 90 22:53:09 -4364.882383 0.0023 MDMin: 91 22:53:10 -4364.882386 0.0029 MDMin: 92 22:53:10 -4364.882388 0.0021 MDMin: 93 22:53:10 -4364.882390 0.0021 MDMin: 94 22:53:11 -4364.882393 0.0021 MDMin: 95 22:53:11 -4364.882396 0.0026 MDMin: 96 22:53:12 -4364.882398 0.0020 MDMin: 97 22:53:12 -4364.882399 0.0020 MDMin: 98 22:53:12 -4364.882401 0.0019 MDMin: 99 22:53:13 -4364.882405 0.0019 MDMin: 100 22:53:13 -4364.882407 0.0020 MDMin: 101 22:53:14 -4364.882408 0.0018 MDMin: 102 22:53:14 -4364.882410 0.0018 MDMin: 103 22:53:15 -4364.882413 0.0019 MDMin: 104 22:53:15 -4364.882415 0.0018 MDMin: 105 22:53:15 -4364.882416 0.0018 MDMin: 106 22:53:16 -4364.882417 0.0018 MDMin: 107 22:53:16 -4364.882420 0.0018 MDMin: 108 22:53:16 -4364.882422 0.0029 MDMin: 109 22:53:17 -4364.882425 0.0023 MDMin: 110 22:53:17 -4364.882427 0.0018 MDMin: 111 22:53:17 -4364.882430 0.0018 MDMin: 112 22:53:18 -4364.882432 0.0017 MDMin: 113 22:53:18 -4364.882434 0.0021 MDMin: 114 22:53:19 -4364.882436 0.0017 MDMin: 115 22:53:19 -4364.882438 0.0018 MDMin: 116 22:53:20 -4364.882440 0.0023 MDMin: 117 22:53:20 -4364.882443 0.0018 MDMin: 118 22:53:20 -4364.882444 0.0017 MDMin: 119 22:53:21 -4364.882446 0.0022 MDMin: 120 22:53:21 -4364.882449 0.0017 MDMin: 121 22:53:22 -4364.882451 0.0018 MDMin: 122 22:53:22 -4364.882453 0.0017 MDMin: 123 22:53:22 -4364.882455 0.0017 MDMin: 124 22:53:23 -4364.882457 0.0023 MDMin: 125 22:53:23 -4364.882460 0.0017 MDMin: 126 22:53:24 -4364.882461 0.0016 MDMin: 127 22:53:24 -4364.882463 0.0023 MDMin: 128 22:53:24 -4364.882466 0.0016 MDMin: 129 22:53:25 -4364.882468 0.0018 MDMin: 130 22:53:25 -4364.882470 0.0016 MDMin: 131 22:53:26 -4364.882472 0.0016 MDMin: 132 22:53:26 -4364.882474 0.0023 MDMin: 133 22:53:26 -4364.882477 0.0016 MDMin: 134 22:53:27 -4364.882478 0.0016 MDMin: 135 22:53:27 -4364.882480 0.0023 MDMin: 136 22:53:27 -4364.882483 0.0015 MDMin: 137 22:53:28 -4364.882484 0.0018 MDMin: 138 22:53:28 -4364.882486 0.0015 MDMin: 139 22:53:29 -4364.882488 0.0015 MDMin: 140 22:53:29 -4364.882491 0.0023 MDMin: 141 22:53:30 -4364.882493 0.0015 MDMin: 142 22:53:30 -4364.882494 0.0019 MDMin: 143 22:53:30 -4364.882496 0.0015 MDMin: 144 22:53:31 -4364.882498 0.0015 MDMin: 145 22:53:31 -4364.882501 0.0024 MDMin: 146 22:53:32 -4364.882504 0.0014 MDMin: 147 22:53:32 -4364.882505 0.0019 MDMin: 148 22:53:32 -4364.882507 0.0015 MDMin: 149 22:53:33 -4364.882508 0.0014 MDMin: 150 22:53:33 -4364.882511 0.0024 MDMin: 151 22:53:33 -4364.882514 0.0017 MDMin: 152 22:53:34 -4364.882517 0.0019 MDMin: 153 22:53:34 -4364.882518 0.0015 MDMin: 154 22:53:34 -4364.882521 0.0013 MDMin: 155 22:53:35 -4364.882523 0.0023 MDMin: 156 22:53:35 -4364.882525 0.0013 MDMin: 157 22:53:35 -4364.882526 0.0013 MDMin: 158 22:53:36 -4364.882528 0.0023 MDMin: 159 22:53:36 -4364.882530 0.0017 MDMin: 160 22:53:37 -4364.882533 0.0019 MDMin: 161 22:53:37 -4364.882534 0.0015 MDMin: 162 22:53:37 -4364.882537 0.0013 MDMin: 163 22:53:38 -4364.882539 0.0013 MDMin: 164 22:53:38 -4364.882540 0.0023 MDMin: 165 22:53:38 -4364.882541 0.0012 MDMin: 166 22:53:39 -4364.882542 0.0020 MDMin: 167 22:53:39 -4364.882544 0.0014 MDMin: 168 22:53:40 -4364.882545 0.0012 MDMin: 169 22:53:40 -4364.882548 0.0023 MDMin: 170 22:53:41 -4364.882550 0.0018 MDMin: 171 22:53:41 -4364.882553 0.0020 MDMin: 172 22:53:41 -4364.882554 0.0016 MDMin: 173 22:53:42 -4364.882557 0.0012 MDMin: 174 22:53:42 -4364.882561 0.0024 MDMin: 175 22:53:43 -4364.882563 0.0019 MDMin: 176 22:53:43 -4364.882565 0.0014 MDMin: 177 22:53:43 -4364.882566 0.0011 MDMin: 178 22:53:44 -4364.882568 0.0021 MDMin: 179 22:53:44 -4364.882569 0.0011 MDMin: 180 22:53:44 -4364.882570 0.0018 MDMin: 181 22:53:45 -4364.882572 0.0014 MDMin: 182 22:53:45 -4364.882573 0.0011 MDMin: 183 22:53:46 -4364.882575 0.0023 MDMin: 184 22:53:46 -4364.882577 0.0018 MDMin: 185 22:53:46 -4364.882580 0.0019 MDMin: 186 22:53:47 -4364.882581 0.0015 MDMin: 187 22:53:47 -4364.882584 0.0011 MDMin: 188 22:53:48 -4364.882587 0.0025 MDMin: 189 22:53:48 -4364.882589 0.0020 MDMin: 190 22:53:48 -4364.882593 0.0018 MDMin: 191 22:53:49 -4364.882594 0.0014 MDMin: 192 22:53:49 -4364.882596 0.0021 MDMin: 193 22:53:49 -4364.882597 0.0017 MDMin: 194 22:53:50 -4364.882600 0.0019 MDMin: 195 22:53:50 -4364.882601 0.0015 MDMin: 196 22:53:50 -4364.882604 0.0010 Optimization terminated successfully. Current function value: 4364.878134 Iterations: 15 Function evaluations: 30 Formation Energy: 4.64778185858 Migration Energy: 0.82996099939 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.8704541436063664, 4.753057714094439] [6, 0.8456478173902724, 4.687247797885448] [7, 0.8299609993900958, 4.647781858580856] [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: [0.8704541436063664, 0.8456478173902724] Fitting Results: (array([0.81157319, 7.36011877]), 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: [0.8456478173902724, 0.8299609993900958] Fitting Results: (array([0.80328106, 9.15122025]), 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: [0.8704541436063664, 0.8456478173902724, 0.8299609993900958] Fitting Results: (array([0.80785585, 7.88001104]), array([2.66696386e-06]), 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: [4.753057714094439, 4.687247797885448] Fitting Results: (array([ 4.59684956, 19.52601909]), 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: [4.687247797885448, 4.647781858580856] Fitting Results: (array([ 4.58065869, 23.02324812]), 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: [4.753057714094439, 4.687247797885448, 4.647781858580856] Fitting Results: (array([ 4.58959123, 20.54113875]), array([1.01677507e-05]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.8032810569645986, 0.00457480119912142] Vacancy Formation Energy: [4.580658686220292, 0.008932547511862902] FIRE Uncertainty: 6.54318546367e-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" 0.8032810569645986 "source-unit" "eV" "source-std-uncert-value" 0.00457480119912142 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } } { "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" 4.580658686220292 "source-unit" "eV" "source-std-uncert-value" 0.008932547511862902 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "bcc" ] } "host-a" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-c" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "host-alpha" { "source-value" 90.0 "source-unit" "degree" } "host-beta" { "source-value" 90.0 "source-unit" "degree" } "host-gamma" { "source-value" 90.0 "source-unit" "degree" } "host-space-group" { "source-value" "Im-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Mo" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.760163143457405 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "bcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1582519710100003 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.1582519710100003 "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" 90.0 "source-unit" "degree" } "reservoir-space-group" { "source-value" "Im-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "2a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Mo" ] } } ]