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: Al MEAM_LAMMPS_JeongParkDo_2018_PdAl__MO_616482358807_002 fcc [4.044650763273239] Cell Size Min: 4 Cell Size Max: 6 Smallest System Size: 256 Largest System Size: 864 [Calculation] Calculating Size 4 ... Step Time Energy fmax MDMin: 0 16:41:03 -855.180488 0.9715 MDMin: 1 16:41:05 -855.254163 0.7968 MDMin: 2 16:41:06 -855.383293 0.3791 MDMin: 3 16:41:07 -855.444293 0.2037 MDMin: 4 16:41:07 -855.458664 0.2299 MDMin: 5 16:41:08 -855.462823 0.0690 MDMin: 6 16:41:09 -855.465151 0.0414 MDMin: 7 16:41:10 -855.466809 0.1591 MDMin: 8 16:41:11 -855.467488 0.0890 MDMin: 9 16:41:12 -855.467869 0.0593 MDMin: 10 16:41:13 -855.468405 0.0255 MDMin: 11 16:41:14 -855.468963 0.0522 MDMin: 12 16:41:15 -855.469410 0.1499 MDMin: 13 16:41:16 -855.469539 0.0549 MDMin: 14 16:41:18 -855.469683 0.0089 MDMin: 15 16:41:19 -855.469888 0.0111 MDMin: 16 16:41:20 -855.470125 0.0476 MDMin: 17 16:41:21 -855.470341 0.2120 MDMin: 18 16:41:22 -855.470374 0.0422 MDMin: 19 16:41:24 -855.470404 0.0170 MDMin: 20 16:41:24 -855.470460 0.0306 MDMin: 21 16:41:25 -855.470526 0.0820 MDMin: 22 16:41:26 -855.470567 0.0569 MDMin: 23 16:41:27 -855.470590 0.0362 MDMin: 24 16:41:28 -855.470633 0.0799 MDMin: 25 16:41:30 -855.470656 0.0510 MDMin: 26 16:41:30 -855.470671 0.0043 MDMin: 27 16:41:31 -855.470697 0.0090 MDMin: 28 16:41:32 -855.470738 0.0314 MDMin: 29 16:41:34 -855.470771 0.1172 MDMin: 30 16:41:35 -855.470780 0.0289 MDMin: 31 16:41:36 -855.470789 0.0141 MDMin: 32 16:41:36 -855.470804 0.0238 MDMin: 33 16:41:37 -855.470821 0.0605 MDMin: 34 16:41:38 -855.470831 0.0523 MDMin: 35 16:41:39 -855.470835 0.0105 MDMin: 36 16:41:40 -855.470844 0.0198 MDMin: 37 16:41:41 -855.470857 0.0510 MDMin: 38 16:41:42 -855.470863 0.0502 MDMin: 39 16:41:43 -855.470865 0.0072 MDMin: 40 16:41:44 -855.470872 0.0105 MDMin: 41 16:41:45 -855.470881 0.0311 MDMin: 42 16:41:45 -855.470888 0.0531 MDMin: 43 16:41:46 -855.470890 0.0113 MDMin: 44 16:41:46 -855.470894 0.0217 MDMin: 45 16:41:47 -855.470899 0.0363 MDMin: 46 16:41:47 -855.470902 0.0129 MDMin: 47 16:41:48 -855.470904 0.0084 MDMin: 48 16:41:48 -855.470908 0.0160 MDMin: 49 16:41:49 -855.470912 0.0292 MDMin: 50 16:41:50 -855.470914 0.0142 MDMin: 51 16:41:51 -855.470915 0.0059 MDMin: 52 16:41:52 -855.470918 0.0104 MDMin: 53 16:41:53 -855.470921 0.0208 MDMin: 54 16:41:54 -855.470923 0.0190 MDMin: 55 16:41:55 -855.470924 0.0017 MDMin: 56 16:41:56 -855.470926 0.0037 MDMin: 57 16:41:57 -855.470929 0.0086 MDMin: 58 16:41:58 -855.470932 0.0261 MDMin: 59 16:41:58 -855.470933 0.0054 MDMin: 60 16:41:59 -855.470934 0.0039 MDMin: 61 16:41:59 -855.470935 0.0052 MDMin: 62 16:42:00 -855.470937 0.0135 MDMin: 63 16:42:02 -855.470939 0.0135 MDMin: 64 16:42:02 -855.470939 0.0010 Optimization terminated successfully. Current function value: 855.466078 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6808288411351668 Migration Energy: 0.6530927154589108 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 16:42:06 -1675.019174 0.9748 MDMin: 1 16:42:07 -1675.093303 0.7993 MDMin: 2 16:42:08 -1675.223084 0.3797 MDMin: 3 16:42:10 -1675.284290 0.1863 MDMin: 4 16:42:11 -1675.298673 0.2217 MDMin: 5 16:42:12 -1675.302937 0.0659 MDMin: 6 16:42:13 -1675.305339 0.0413 MDMin: 7 16:42:14 -1675.307078 0.0617 MDMin: 8 16:42:15 -1675.307970 0.1198 MDMin: 9 16:42:16 -1675.308337 0.0612 MDMin: 10 16:42:17 -1675.308816 0.0655 MDMin: 11 16:42:17 -1675.309351 0.0738 MDMin: 12 16:42:18 -1675.309840 0.1241 MDMin: 13 16:42:18 -1675.310149 0.0853 MDMin: 14 16:42:19 -1675.310359 0.0533 MDMin: 15 16:42:19 -1675.310642 0.1255 MDMin: 16 16:42:20 -1675.310820 0.0777 MDMin: 17 16:42:20 -1675.310951 0.0515 MDMin: 18 16:42:21 -1675.311144 0.1288 MDMin: 19 16:42:21 -1675.311254 0.0695 MDMin: 20 16:42:22 -1675.311330 0.0504 MDMin: 21 16:42:23 -1675.311457 0.1168 MDMin: 22 16:42:24 -1675.311530 0.0626 MDMin: 23 16:42:25 -1675.311586 0.0240 MDMin: 24 16:42:26 -1675.311682 0.0594 MDMin: 25 16:42:27 -1675.311770 0.0664 MDMin: 26 16:42:27 -1675.311828 0.0145 MDMin: 27 16:42:28 -1675.311900 0.0415 MDMin: 28 16:42:29 -1675.311978 0.1296 MDMin: 29 16:42:30 -1675.312008 0.0589 MDMin: 30 16:42:30 -1675.312025 0.0358 MDMin: 31 16:42:31 -1675.312063 0.0601 MDMin: 32 16:42:31 -1675.312100 0.0611 MDMin: 33 16:42:32 -1675.312130 0.0326 MDMin: 34 16:42:33 -1675.312158 0.0537 MDMin: 35 16:42:34 -1675.312182 0.0637 MDMin: 36 16:42:34 -1675.312196 0.0251 MDMin: 37 16:42:35 -1675.312214 0.0270 MDMin: 38 16:42:36 -1675.312239 0.0487 MDMin: 39 16:42:36 -1675.312256 0.0599 MDMin: 40 16:42:37 -1675.312266 0.0175 MDMin: 41 16:42:37 -1675.312282 0.0210 MDMin: 42 16:42:39 -1675.312302 0.0433 MDMin: 43 16:42:39 -1675.312317 0.0602 MDMin: 44 16:42:40 -1675.312324 0.0093 MDMin: 45 16:42:41 -1675.312337 0.0128 MDMin: 46 16:42:42 -1675.312354 0.0314 MDMin: 47 16:42:42 -1675.312370 0.0656 MDMin: 48 16:42:43 -1675.312375 0.0065 MDMin: 49 16:42:44 -1675.312384 0.0090 MDMin: 50 16:42:44 -1675.312398 0.0220 MDMin: 51 16:42:45 -1675.312411 0.0566 MDMin: 52 16:42:45 -1675.312415 0.0151 MDMin: 53 16:42:46 -1675.312420 0.0101 MDMin: 54 16:42:46 -1675.312428 0.0163 MDMin: 55 16:42:47 -1675.312437 0.0363 MDMin: 56 16:42:47 -1675.312442 0.0288 MDMin: 57 16:42:48 -1675.312445 0.0049 MDMin: 58 16:42:48 -1675.312450 0.0058 MDMin: 59 16:42:49 -1675.312458 0.0166 MDMin: 60 16:42:50 -1675.312465 0.0461 MDMin: 61 16:42:50 -1675.312467 0.0122 MDMin: 62 16:42:50 -1675.312470 0.0052 MDMin: 63 16:42:51 -1675.312475 0.0101 MDMin: 64 16:42:52 -1675.312480 0.0250 MDMin: 65 16:42:52 -1675.312484 0.0309 MDMin: 66 16:42:53 -1675.312485 0.0025 MDMin: 67 16:42:54 -1675.312488 0.0030 MDMin: 68 16:42:55 -1675.312493 0.0102 MDMin: 69 16:42:55 -1675.312497 0.0338 MDMin: 70 16:42:56 -1675.312498 0.0149 MDMin: 71 16:42:57 -1675.312499 0.0012 MDMin: 72 16:42:57 -1675.312502 0.0011 MDMin: 73 16:42:58 -1675.312505 0.0033 MDMin: 74 16:42:58 -1675.312509 0.0124 MDMin: 75 16:42:59 -1675.312512 0.0384 MDMin: 76 16:42:59 -1675.312512 0.0099 MDMin: 77 16:43:00 -1675.312514 0.0186 MDMin: 78 16:43:01 -1675.312515 0.0078 MDMin: 79 16:43:01 -1675.312516 0.0036 MDMin: 80 16:43:02 -1675.312517 0.0066 MDMin: 81 16:43:03 -1675.312518 0.0126 MDMin: 82 16:43:03 -1675.312519 0.0138 MDMin: 83 16:43:04 -1675.312520 0.0012 MDMin: 84 16:43:04 -1675.312521 0.0026 MDMin: 85 16:43:05 -1675.312521 0.0052 MDMin: 86 16:43:06 -1675.312523 0.0159 MDMin: 87 16:43:06 -1675.312523 0.0096 MDMin: 88 16:43:07 -1675.312524 0.0007 Optimization terminated successfully. Current function value: 1675.307722 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6804054966394233 Migration Energy: 0.6518726286537913 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 16:43:09 -2898.059213 0.9750 MDMin: 1 16:43:10 -2898.133364 0.7993 MDMin: 2 16:43:11 -2898.263167 0.3796 MDMin: 3 16:43:11 -2898.324351 0.1845 MDMin: 4 16:43:12 -2898.338715 0.2210 MDMin: 5 16:43:13 -2898.342971 0.0655 MDMin: 6 16:43:14 -2898.345366 0.0410 MDMin: 7 16:43:14 -2898.347110 0.0670 MDMin: 8 16:43:15 -2898.348022 0.1128 MDMin: 9 16:43:16 -2898.348406 0.0619 MDMin: 10 16:43:17 -2898.348894 0.0680 MDMin: 11 16:43:17 -2898.349436 0.0753 MDMin: 12 16:43:18 -2898.349931 0.1200 MDMin: 13 16:43:19 -2898.350259 0.0855 MDMin: 14 16:43:19 -2898.350489 0.0523 MDMin: 15 16:43:20 -2898.350792 0.1353 MDMin: 16 16:43:20 -2898.350980 0.0797 MDMin: 17 16:43:20 -2898.351119 0.0534 MDMin: 18 16:43:21 -2898.351325 0.1248 MDMin: 19 16:43:22 -2898.351456 0.0722 MDMin: 20 16:43:22 -2898.351554 0.0504 MDMin: 21 16:43:23 -2898.351709 0.1277 MDMin: 22 16:43:23 -2898.351793 0.0657 MDMin: 23 16:43:24 -2898.351858 0.0371 MDMin: 24 16:43:24 -2898.351969 0.0889 MDMin: 25 16:43:24 -2898.352054 0.0672 MDMin: 26 16:43:25 -2898.352114 0.0233 MDMin: 27 16:43:25 -2898.352210 0.0639 MDMin: 28 16:43:26 -2898.352298 0.0702 MDMin: 29 16:43:26 -2898.352352 0.0141 MDMin: 30 16:43:27 -2898.352425 0.0415 MDMin: 31 16:43:27 -2898.352505 0.1298 MDMin: 32 16:43:28 -2898.352539 0.0624 MDMin: 33 16:43:28 -2898.352563 0.0229 MDMin: 34 16:43:28 -2898.352607 0.0473 MDMin: 35 16:43:29 -2898.352656 0.0636 MDMin: 36 16:43:29 -2898.352687 0.0721 MDMin: 37 16:43:30 -2898.352708 0.0522 MDMin: 38 16:43:30 -2898.352731 0.0493 MDMin: 39 16:43:31 -2898.352755 0.0571 MDMin: 40 16:43:31 -2898.352778 0.0599 MDMin: 41 16:43:32 -2898.352797 0.0512 MDMin: 42 16:43:32 -2898.352815 0.0455 MDMin: 43 16:43:33 -2898.352835 0.0494 MDMin: 44 16:43:33 -2898.352852 0.0535 MDMin: 45 16:43:34 -2898.352869 0.0469 MDMin: 46 16:43:34 -2898.352884 0.0418 MDMin: 47 16:43:34 -2898.352900 0.0440 MDMin: 48 16:43:35 -2898.352915 0.0479 MDMin: 49 16:43:36 -2898.352929 0.0433 MDMin: 50 16:43:36 -2898.352942 0.0384 MDMin: 51 16:43:37 -2898.352954 0.0392 MDMin: 52 16:43:38 -2898.352968 0.0430 MDMin: 53 16:43:38 -2898.352979 0.0404 MDMin: 54 16:43:39 -2898.352990 0.0355 MDMin: 55 16:43:40 -2898.353001 0.0346 MDMin: 56 16:43:40 -2898.353012 0.0386 MDMin: 57 16:43:41 -2898.353022 0.0377 MDMin: 58 16:43:41 -2898.353031 0.0331 MDMin: 59 16:43:42 -2898.353040 0.0307 MDMin: 60 16:43:42 -2898.353049 0.0344 MDMin: 61 16:43:43 -2898.353058 0.0353 MDMin: 62 16:43:43 -2898.353066 0.0309 MDMin: 63 16:43:44 -2898.353073 0.0272 MDMin: 64 16:43:44 -2898.353081 0.0308 MDMin: 65 16:43:44 -2898.353088 0.0333 MDMin: 66 16:43:45 -2898.353095 0.0291 MDMin: 67 16:43:45 -2898.353101 0.0239 MDMin: 68 16:43:46 -2898.353107 0.0273 MDMin: 69 16:43:46 -2898.353114 0.0310 MDMin: 70 16:43:46 -2898.353119 0.0275 MDMin: 71 16:43:47 -2898.353124 0.0212 MDMin: 72 16:43:47 -2898.353130 0.0242 MDMin: 73 16:43:48 -2898.353135 0.0288 MDMin: 74 16:43:48 -2898.353140 0.0262 MDMin: 75 16:43:49 -2898.353144 0.0188 MDMin: 76 16:43:49 -2898.353149 0.0213 MDMin: 77 16:43:50 -2898.353153 0.0267 MDMin: 78 16:43:50 -2898.353158 0.0252 MDMin: 79 16:43:51 -2898.353161 0.0165 MDMin: 80 16:43:51 -2898.353165 0.0185 MDMin: 81 16:43:52 -2898.353169 0.0242 MDMin: 82 16:43:52 -2898.353172 0.0244 MDMin: 83 16:43:53 -2898.353175 0.0148 MDMin: 84 16:43:53 -2898.353179 0.0163 MDMin: 85 16:43:54 -2898.353182 0.0218 MDMin: 86 16:43:54 -2898.353185 0.0233 MDMin: 87 16:43:55 -2898.353187 0.0138 MDMin: 88 16:43:55 -2898.353190 0.0143 MDMin: 89 16:43:55 -2898.353193 0.0190 MDMin: 90 16:43:56 -2898.353195 0.0221 MDMin: 91 16:43:56 -2898.353197 0.0130 MDMin: 92 16:43:56 -2898.353200 0.0130 MDMin: 93 16:43:57 -2898.353202 0.0167 MDMin: 94 16:43:57 -2898.353204 0.0203 MDMin: 95 16:43:58 -2898.353206 0.0130 MDMin: 96 16:43:58 -2898.353208 0.0117 MDMin: 97 16:43:59 -2898.353210 0.0140 MDMin: 98 16:43:59 -2898.353211 0.0183 MDMin: 99 16:44:00 -2898.353213 0.0131 MDMin: 100 16:44:00 -2898.353214 0.0111 MDMin: 101 16:44:00 -2898.353216 0.0120 MDMin: 102 16:44:00 -2898.353217 0.0160 MDMin: 103 16:44:01 -2898.353219 0.0137 MDMin: 104 16:44:01 -2898.353220 0.0102 MDMin: 105 16:44:01 -2898.353221 0.0097 MDMin: 106 16:44:02 -2898.353222 0.0138 MDMin: 107 16:44:02 -2898.353223 0.0137 MDMin: 108 16:44:02 -2898.353224 0.0102 MDMin: 109 16:44:03 -2898.353225 0.0082 MDMin: 110 16:44:03 -2898.353226 0.0115 MDMin: 111 16:44:03 -2898.353227 0.0137 MDMin: 112 16:44:04 -2898.353228 0.0099 MDMin: 113 16:44:04 -2898.353229 0.0068 MDMin: 114 16:44:05 -2898.353229 0.0094 MDMin: 115 16:44:05 -2898.353230 0.0122 MDMin: 116 16:44:06 -2898.353231 0.0112 MDMin: 117 16:44:06 -2898.353231 0.0058 MDMin: 118 16:44:07 -2898.353232 0.0074 MDMin: 119 16:44:07 -2898.353233 0.0104 MDMin: 120 16:44:07 -2898.353233 0.0117 MDMin: 121 16:44:08 -2898.353234 0.0062 MDMin: 122 16:44:08 -2898.353234 0.0064 MDMin: 123 16:44:09 -2898.353235 0.0081 MDMin: 124 16:44:10 -2898.353235 0.0116 MDMin: 125 16:44:10 -2898.353235 0.0064 MDMin: 126 16:44:11 -2898.353236 0.0055 MDMin: 127 16:44:11 -2898.353236 0.0063 MDMin: 128 16:44:12 -2898.353236 0.0098 MDMin: 129 16:44:12 -2898.353237 0.0076 MDMin: 130 16:44:12 -2898.353237 0.0053 MDMin: 131 16:44:13 -2898.353237 0.0053 MDMin: 132 16:44:13 -2898.353237 0.0082 MDMin: 133 16:44:14 -2898.353238 0.0074 MDMin: 134 16:44:14 -2898.353238 0.0061 MDMin: 135 16:44:15 -2898.353238 0.0045 MDMin: 136 16:44:15 -2898.353238 0.0062 MDMin: 137 16:44:16 -2898.353238 0.0068 MDMin: 138 16:44:16 -2898.353238 0.0062 MDMin: 139 16:44:17 -2898.353238 0.0048 MDMin: 140 16:44:17 -2898.353238 0.0054 MDMin: 141 16:44:18 -2898.353238 0.0051 MDMin: 142 16:44:18 -2898.353238 0.0057 MDMin: 143 16:44:18 -2898.353238 0.0045 MDMin: 144 16:44:19 -2898.353238 0.0059 MDMin: 145 16:44:19 -2898.353238 0.0047 MDMin: 146 16:44:20 -2898.353238 0.0044 MDMin: 147 16:44:20 -2898.353238 0.0037 MDMin: 148 16:44:21 -2898.353238 0.0050 MDMin: 149 16:44:21 -2898.353238 0.0056 MDMin: 150 16:44:22 -2898.353238 0.0042 MDMin: 151 16:44:22 -2898.353238 0.0025 MDMin: 152 16:44:22 -2898.353238 0.0035 MDMin: 153 16:44:23 -2898.353238 0.0041 MDMin: 154 16:44:23 -2898.353237 0.0047 MDMin: 155 16:44:24 -2898.353237 0.0027 MDMin: 156 16:44:24 -2898.353237 0.0041 MDMin: 157 16:44:24 -2898.353237 0.0036 MDMin: 158 16:44:25 -2898.353237 0.0034 MDMin: 159 16:44:25 -2898.353237 0.0024 MDMin: 160 16:44:25 -2898.353237 0.0032 MDMin: 161 16:44:26 -2898.353236 0.0043 MDMin: 162 16:44:26 -2898.353236 0.0035 MDMin: 163 16:44:26 -2898.353236 0.0015 MDMin: 164 16:44:27 -2898.353236 0.0020 MDMin: 165 16:44:27 -2898.353236 0.0021 MDMin: 166 16:44:27 -2898.353235 0.0031 MDMin: 167 16:44:27 -2898.353235 0.0023 MDMin: 168 16:44:28 -2898.353235 0.0038 MDMin: 169 16:44:28 -2898.353235 0.0020 MDMin: 170 16:44:29 -2898.353235 0.0018 MDMin: 171 16:44:29 -2898.353235 0.0013 MDMin: 172 16:44:29 -2898.353234 0.0021 MDMin: 173 16:44:30 -2898.353234 0.0018 MDMin: 174 16:44:30 -2898.353234 0.0023 MDMin: 175 16:44:30 -2898.353233 0.0015 MDMin: 176 16:44:30 -2898.353233 0.0018 MDMin: 177 16:44:31 -2898.353233 0.0025 MDMin: 178 16:44:31 -2898.353233 0.0023 MDMin: 179 16:44:31 -2898.353232 0.0009 Optimization terminated successfully. Current function value: 2898.348511 Iterations: 15 Function evaluations: 30 Formation Energy: 0.6802694520265504 Migration Energy: 0.6512195684690596 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [4, 0.6530927154589108, 0.6808288411351668] [5, 0.6518726286537913, 0.6804054966394233] [6, 0.6512195684690596, 0.6802694520265504] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6530927154589108, 0.6518726286537913] Fitting Results: (array([0.65059254, 0.16001138]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6518726286537913, 0.6512195684690596] Fitting Results: (array([0.65032251, 0.19376511]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6530927154589108, 0.6518726286537913, 0.6512195684690596] Fitting Results: (array([0.65047378, 0.16859489]), array([3.9519875e-09]), 2, array([1.73212763, 0.00796621])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.6808288411351668, 0.6804054966394233] Fitting Results: (array([0.67996133, 0.05552059]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6804054966394233, 0.6802694520265504] Fitting Results: (array([0.68008258, 0.04036489]), array([], dtype=float64), 2, array([1.41424176, 0.00238316])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [4 5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625 ] [1. 0.008 ] [1. 0.00462963]] Data for Fitting: [0.6808288411351668, 0.6804054966394233, 0.6802694520265504] Fitting Results: (array([0.68001466, 0.05166653]), array([7.96754254e-10]), 2, array([1.73212763, 0.00796621])) Vacancy Migration Energy: [0.650322507775747, 0.0001512677217232472] Vacancy Formation Energy: [0.6800825775583186, 6.792046962222908e-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" 0.650322507775747 "source-unit" "eV" "source-std-uncert-value" 0.0001512677217232472 } "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" [ "fcc" ] } "host-a" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650763273239 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } } { "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" 0.6800825775583186 "source-unit" "eV" "source-std-uncert-value" 6.792046962222908e-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" [ "fcc" ] } "host-a" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "host-b" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "host-c" { "source-value" 4.044650763273239 "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" "Fm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Al" ] } "reservoir-cohesive-potential-energy" { "source-value" -13.440000000240488 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "fcc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.044650763273239 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.044650763273239 "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" "Fm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "4a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Al" ] } } ]