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: Zr EAM_Dynamo_Mendelev_Kramer_CuZr__MO_600021860456_003 hcp [3.18830765542, 5.28461356756] 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 23:03:50 -1606.064996 1.0389 MDMin: 1 23:03:50 -1606.164086 0.9139 MDMin: 2 23:03:51 -1606.376985 0.5603 MDMin: 3 23:03:51 -1606.536404 0.1567 MDMin: 4 23:03:51 -1606.598461 0.0763 MDMin: 5 23:03:51 -1606.611804 0.1745 MDMin: 6 23:03:52 -1606.617014 0.0742 MDMin: 7 23:03:52 -1606.620115 0.0366 MDMin: 8 23:03:52 -1606.622408 0.0548 MDMin: 9 23:03:52 -1606.624305 0.0716 MDMin: 10 23:03:53 -1606.625362 0.1099 MDMin: 11 23:03:53 -1606.625843 0.0403 MDMin: 12 23:03:53 -1606.626428 0.0337 MDMin: 13 23:03:53 -1606.627093 0.0501 MDMin: 14 23:03:54 -1606.627696 0.0635 MDMin: 15 23:03:54 -1606.628128 0.0545 MDMin: 16 23:03:54 -1606.628412 0.0334 MDMin: 17 23:03:54 -1606.628729 0.0462 MDMin: 18 23:03:55 -1606.629040 0.0608 MDMin: 19 23:03:55 -1606.629298 0.0650 MDMin: 20 23:03:55 -1606.629466 0.0291 MDMin: 21 23:03:55 -1606.629656 0.0217 MDMin: 22 23:03:55 -1606.629880 0.0263 MDMin: 23 23:03:56 -1606.630121 0.0383 MDMin: 24 23:03:56 -1606.630315 0.0506 MDMin: 25 23:03:56 -1606.630433 0.0234 MDMin: 26 23:03:56 -1606.630554 0.0166 MDMin: 27 23:03:57 -1606.630704 0.0174 MDMin: 28 23:03:57 -1606.630871 0.0298 MDMin: 29 23:03:57 -1606.631015 0.0430 MDMin: 30 23:03:57 -1606.631099 0.0249 MDMin: 31 23:03:58 -1606.631171 0.0115 MDMin: 32 23:03:58 -1606.631267 0.0128 MDMin: 33 23:03:58 -1606.631374 0.0184 MDMin: 34 23:03:58 -1606.631484 0.0334 MDMin: 35 23:03:59 -1606.631550 0.0296 MDMin: 36 23:03:59 -1606.631593 0.0081 MDMin: 37 23:03:59 -1606.631646 0.0056 MDMin: 38 23:04:00 -1606.631719 0.0092 MDMin: 39 23:04:00 -1606.631798 0.0175 MDMin: 40 23:04:00 -1606.631867 0.0343 MDMin: 41 23:04:01 -1606.631895 0.0097 MDMin: 42 23:04:01 -1606.631923 0.0051 MDMin: 43 23:04:02 -1606.631963 0.0049 MDMin: 44 23:04:02 -1606.632009 0.0091 MDMin: 45 23:04:02 -1606.632058 0.0176 MDMin: 46 23:04:03 -1606.632087 0.0208 MDMin: 47 23:04:03 -1606.632100 0.0016 MDMin: 48 23:04:03 -1606.632120 0.0017 MDMin: 49 23:04:04 -1606.632148 0.0016 MDMin: 50 23:04:04 -1606.632181 0.0018 MDMin: 51 23:04:04 -1606.632217 0.0057 MDMin: 52 23:04:05 -1606.632252 0.0198 MDMin: 53 23:04:05 -1606.632271 0.0262 MDMin: 54 23:04:05 -1606.632273 0.0172 MDMin: 55 23:04:06 -1606.632280 0.0022 MDMin: 56 23:04:06 -1606.632289 0.0015 MDMin: 57 23:04:06 -1606.632301 0.0028 MDMin: 58 23:04:06 -1606.632315 0.0059 MDMin: 59 23:04:07 -1606.632327 0.0144 MDMin: 60 23:04:07 -1606.632333 0.0076 MDMin: 61 23:04:07 -1606.632337 0.0012 MDMin: 62 23:04:07 -1606.632342 0.0012 MDMin: 63 23:04:08 -1606.632349 0.0014 MDMin: 64 23:04:08 -1606.632357 0.0016 MDMin: 65 23:04:08 -1606.632366 0.0042 MDMin: 66 23:04:09 -1606.632373 0.0122 MDMin: 67 23:04:09 -1606.632376 0.0032 MDMin: 68 23:04:09 -1606.632379 0.0016 MDMin: 69 23:04:09 -1606.632381 0.0015 MDMin: 70 23:04:10 -1606.632385 0.0023 MDMin: 71 23:04:10 -1606.632388 0.0040 MDMin: 72 23:04:10 -1606.632391 0.0050 MDMin: 73 23:04:10 -1606.632393 0.0019 MDMin: 74 23:04:11 -1606.632394 0.0012 MDMin: 75 23:04:11 -1606.632396 0.0014 MDMin: 76 23:04:11 -1606.632398 0.0021 MDMin: 77 23:04:11 -1606.632400 0.0033 MDMin: 78 23:04:12 -1606.632402 0.0031 MDMin: 79 23:04:12 -1606.632403 0.0015 MDMin: 80 23:04:12 -1606.632404 0.0012 MDMin: 81 23:04:12 -1606.632405 0.0013 MDMin: 82 23:04:13 -1606.632406 0.0015 MDMin: 83 23:04:13 -1606.632407 0.0020 MDMin: 84 23:04:13 -1606.632408 0.0019 MDMin: 85 23:04:14 -1606.632409 0.0014 MDMin: 86 23:04:14 -1606.632409 0.0012 MDMin: 87 23:04:14 -1606.632410 0.0012 MDMin: 88 23:04:14 -1606.632410 0.0012 MDMin: 89 23:04:15 -1606.632411 0.0013 MDMin: 90 23:04:15 -1606.632411 0.0012 MDMin: 91 23:04:15 -1606.632412 0.0012 MDMin: 92 23:04:15 -1606.632412 0.0012 MDMin: 93 23:04:16 -1606.632413 0.0012 MDMin: 94 23:04:16 -1606.632413 0.0012 MDMin: 95 23:04:16 -1606.632413 0.0011 MDMin: 96 23:04:16 -1606.632413 0.0011 MDMin: 97 23:04:17 -1606.632413 0.0011 MDMin: 98 23:04:17 -1606.632413 0.0011 MDMin: 99 23:04:17 -1606.632413 0.0011 MDMin: 100 23:04:18 -1606.632414 0.0011 MDMin: 101 23:04:18 -1606.632414 0.0011 MDMin: 102 23:04:18 -1606.632414 0.0011 MDMin: 103 23:04:18 -1606.632414 0.0011 MDMin: 104 23:04:19 -1606.632414 0.0011 MDMin: 105 23:04:19 -1606.632414 0.0011 MDMin: 106 23:04:19 -1606.632414 0.0011 MDMin: 107 23:04:19 -1606.632414 0.0011 MDMin: 108 23:04:20 -1606.632414 0.0011 MDMin: 109 23:04:20 -1606.632413 0.0011 MDMin: 110 23:04:20 -1606.632413 0.0011 MDMin: 111 23:04:20 -1606.632413 0.0011 MDMin: 112 23:04:21 -1606.632413 0.0011 MDMin: 113 23:04:21 -1606.632413 0.0011 MDMin: 114 23:04:21 -1606.632413 0.0011 MDMin: 115 23:04:21 -1606.632413 0.0011 MDMin: 116 23:04:22 -1606.632413 0.0010 MDMin: 117 23:04:22 -1606.632413 0.0010 MDMin: 118 23:04:22 -1606.632413 0.0010 MDMin: 119 23:04:22 -1606.632413 0.0010 MDMin: 120 23:04:23 -1606.632413 0.0010 MDMin: 121 23:04:23 -1606.632413 0.0010 MDMin: 122 23:04:23 -1606.632413 0.0010 MDMin: 123 23:04:23 -1606.632412 0.0010 MDMin: 124 23:04:24 -1606.632412 0.0010 MDMin: 125 23:04:24 -1606.632412 0.0010 MDMin: 126 23:04:24 -1606.632412 0.0010 MDMin: 127 23:04:24 -1606.632412 0.0010 MDMin: 128 23:04:25 -1606.632412 0.0010 MDMin: 129 23:04:25 -1606.632412 0.0010 MDMin: 130 23:04:25 -1606.632412 0.0010 MDMin: 131 23:04:25 -1606.632412 0.0010 MDMin: 132 23:04:26 -1606.632412 0.0010 MDMin: 133 23:04:26 -1606.632412 0.0010 MDMin: 134 23:04:26 -1606.632411 0.0010 MDMin: 135 23:04:26 -1606.632411 0.0010 MDMin: 136 23:04:27 -1606.632411 0.0010 MDMin: 137 23:04:27 -1606.632411 0.0010 MDMin: 138 23:04:27 -1606.632411 0.0010 MDMin: 139 23:04:27 -1606.632411 0.0010 Optimization terminated successfully. Current function value: 1606.629320 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26164404155 Migration Energy: 1.12229774342 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:35 -2782.861409 1.0401 MDMin: 1 23:04:35 -2782.960661 0.9150 MDMin: 2 23:04:36 -2783.173927 0.5608 MDMin: 3 23:04:36 -2783.333466 0.1567 MDMin: 4 23:04:37 -2783.394141 0.0747 MDMin: 5 23:04:37 -2783.406052 0.1627 MDMin: 6 23:04:37 -2783.410826 0.0741 MDMin: 7 23:04:38 -2783.413988 0.0324 MDMin: 8 23:04:38 -2783.416367 0.0384 MDMin: 9 23:04:38 -2783.418493 0.0703 MDMin: 10 23:04:39 -2783.419837 0.1362 MDMin: 11 23:04:39 -2783.420327 0.0510 MDMin: 12 23:04:39 -2783.420908 0.0347 MDMin: 13 23:04:40 -2783.421555 0.0428 MDMin: 14 23:04:40 -2783.422192 0.0509 MDMin: 15 23:04:40 -2783.422682 0.0512 MDMin: 16 23:04:41 -2783.422991 0.0488 MDMin: 17 23:04:41 -2783.423258 0.0496 MDMin: 18 23:04:41 -2783.423534 0.0485 MDMin: 19 23:04:42 -2783.423774 0.0486 MDMin: 20 23:04:42 -2783.423982 0.0366 MDMin: 21 23:04:43 -2783.424166 0.0284 MDMin: 22 23:04:43 -2783.424367 0.0303 MDMin: 23 23:04:43 -2783.424559 0.0337 MDMin: 24 23:04:44 -2783.424738 0.0381 MDMin: 25 23:04:44 -2783.424874 0.0298 MDMin: 26 23:04:45 -2783.425005 0.0239 MDMin: 27 23:04:45 -2783.425135 0.0223 MDMin: 28 23:04:46 -2783.425275 0.0278 MDMin: 29 23:04:46 -2783.425399 0.0310 MDMin: 30 23:04:46 -2783.425498 0.0266 MDMin: 31 23:04:47 -2783.425585 0.0183 MDMin: 32 23:04:47 -2783.425677 0.0180 MDMin: 33 23:04:47 -2783.425775 0.0208 MDMin: 34 23:04:47 -2783.425868 0.0266 MDMin: 35 23:04:48 -2783.425942 0.0230 MDMin: 36 23:04:48 -2783.426002 0.0159 MDMin: 37 23:04:49 -2783.426067 0.0131 MDMin: 38 23:04:49 -2783.426137 0.0164 MDMin: 39 23:04:49 -2783.426209 0.0210 MDMin: 40 23:04:50 -2783.426266 0.0218 MDMin: 41 23:04:50 -2783.426311 0.0133 MDMin: 42 23:04:50 -2783.426354 0.0108 MDMin: 43 23:04:51 -2783.426407 0.0118 MDMin: 44 23:04:51 -2783.426459 0.0171 MDMin: 45 23:04:51 -2783.426507 0.0199 MDMin: 46 23:04:52 -2783.426539 0.0135 MDMin: 47 23:04:52 -2783.426572 0.0088 MDMin: 48 23:04:52 -2783.426607 0.0099 MDMin: 49 23:04:53 -2783.426648 0.0135 MDMin: 50 23:04:53 -2783.426684 0.0193 MDMin: 51 23:04:53 -2783.426712 0.0151 MDMin: 52 23:04:54 -2783.426733 0.0091 MDMin: 53 23:04:54 -2783.426758 0.0081 MDMin: 54 23:04:54 -2783.426787 0.0115 MDMin: 55 23:04:55 -2783.426817 0.0172 MDMin: 56 23:04:55 -2783.426839 0.0181 MDMin: 57 23:04:55 -2783.426854 0.0087 MDMin: 58 23:04:56 -2783.426871 0.0070 MDMin: 59 23:04:56 -2783.426892 0.0085 MDMin: 60 23:04:57 -2783.426915 0.0139 MDMin: 61 23:04:57 -2783.426933 0.0177 MDMin: 62 23:04:58 -2783.426945 0.0090 MDMin: 63 23:04:58 -2783.426956 0.0053 MDMin: 64 23:04:58 -2783.426971 0.0062 MDMin: 65 23:04:59 -2783.426988 0.0092 MDMin: 66 23:04:59 -2783.427004 0.0143 MDMin: 67 23:04:59 -2783.427014 0.0101 MDMin: 68 23:05:00 -2783.427022 0.0047 MDMin: 69 23:05:00 -2783.427031 0.0039 MDMin: 70 23:05:01 -2783.427043 0.0057 MDMin: 71 23:05:01 -2783.427056 0.0094 MDMin: 72 23:05:01 -2783.427066 0.0119 MDMin: 73 23:05:01 -2783.427072 0.0046 MDMin: 74 23:05:02 -2783.427078 0.0031 MDMin: 75 23:05:02 -2783.427086 0.0035 MDMin: 76 23:05:02 -2783.427096 0.0058 MDMin: 77 23:05:03 -2783.427105 0.0094 MDMin: 78 23:05:03 -2783.427111 0.0079 MDMin: 79 23:05:04 -2783.427115 0.0028 MDMin: 80 23:05:04 -2783.427120 0.0023 MDMin: 81 23:05:04 -2783.427126 0.0027 MDMin: 82 23:05:05 -2783.427133 0.0047 MDMin: 83 23:05:05 -2783.427139 0.0072 MDMin: 84 23:05:05 -2783.427144 0.0049 MDMin: 85 23:05:05 -2783.427147 0.0030 MDMin: 86 23:05:06 -2783.427150 0.0031 MDMin: 87 23:05:06 -2783.427154 0.0047 MDMin: 88 23:05:06 -2783.427158 0.0066 MDMin: 89 23:05:07 -2783.427160 0.0052 MDMin: 90 23:05:07 -2783.427162 0.0023 MDMin: 91 23:05:07 -2783.427164 0.0020 MDMin: 92 23:05:08 -2783.427167 0.0024 MDMin: 93 23:05:08 -2783.427170 0.0036 MDMin: 94 23:05:09 -2783.427173 0.0046 MDMin: 95 23:05:09 -2783.427174 0.0027 MDMin: 96 23:05:09 -2783.427176 0.0018 MDMin: 97 23:05:10 -2783.427178 0.0017 MDMin: 98 23:05:10 -2783.427180 0.0024 MDMin: 99 23:05:10 -2783.427182 0.0032 MDMin: 100 23:05:11 -2783.427184 0.0033 MDMin: 101 23:05:11 -2783.427185 0.0020 MDMin: 102 23:05:11 -2783.427186 0.0016 MDMin: 103 23:05:12 -2783.427187 0.0016 MDMin: 104 23:05:12 -2783.427188 0.0021 MDMin: 105 23:05:12 -2783.427190 0.0025 MDMin: 106 23:05:13 -2783.427191 0.0024 MDMin: 107 23:05:13 -2783.427192 0.0017 MDMin: 108 23:05:14 -2783.427193 0.0014 MDMin: 109 23:05:14 -2783.427193 0.0014 MDMin: 110 23:05:14 -2783.427194 0.0017 MDMin: 111 23:05:14 -2783.427195 0.0018 MDMin: 112 23:05:15 -2783.427196 0.0018 MDMin: 113 23:05:15 -2783.427196 0.0014 MDMin: 114 23:05:15 -2783.427197 0.0013 MDMin: 115 23:05:16 -2783.427197 0.0012 MDMin: 116 23:05:16 -2783.427198 0.0012 MDMin: 117 23:05:16 -2783.427198 0.0012 MDMin: 118 23:05:17 -2783.427199 0.0012 MDMin: 119 23:05:17 -2783.427199 0.0012 MDMin: 120 23:05:17 -2783.427200 0.0012 MDMin: 121 23:05:18 -2783.427200 0.0012 MDMin: 122 23:05:18 -2783.427200 0.0012 MDMin: 123 23:05:18 -2783.427200 0.0012 MDMin: 124 23:05:19 -2783.427201 0.0012 MDMin: 125 23:05:19 -2783.427201 0.0012 MDMin: 126 23:05:19 -2783.427201 0.0012 MDMin: 127 23:05:20 -2783.427201 0.0012 MDMin: 128 23:05:20 -2783.427201 0.0012 MDMin: 129 23:05:20 -2783.427201 0.0012 MDMin: 130 23:05:21 -2783.427201 0.0012 MDMin: 131 23:05:21 -2783.427202 0.0012 MDMin: 132 23:05:21 -2783.427202 0.0011 MDMin: 133 23:05:21 -2783.427202 0.0011 MDMin: 134 23:05:22 -2783.427202 0.0011 MDMin: 135 23:05:22 -2783.427202 0.0011 MDMin: 136 23:05:22 -2783.427202 0.0011 MDMin: 137 23:05:23 -2783.427202 0.0011 MDMin: 138 23:05:23 -2783.427202 0.0011 MDMin: 139 23:05:23 -2783.427202 0.0011 MDMin: 140 23:05:24 -2783.427202 0.0011 MDMin: 141 23:05:24 -2783.427202 0.0011 MDMin: 142 23:05:24 -2783.427202 0.0011 MDMin: 143 23:05:24 -2783.427202 0.0011 MDMin: 144 23:05:25 -2783.427201 0.0011 MDMin: 145 23:05:25 -2783.427201 0.0011 MDMin: 146 23:05:25 -2783.427201 0.0011 MDMin: 147 23:05:25 -2783.427201 0.0011 MDMin: 148 23:05:26 -2783.427201 0.0011 MDMin: 149 23:05:26 -2783.427201 0.0011 MDMin: 150 23:05:26 -2783.427201 0.0011 MDMin: 151 23:05:27 -2783.427201 0.0011 MDMin: 152 23:05:27 -2783.427201 0.0010 MDMin: 153 23:05:27 -2783.427201 0.0010 MDMin: 154 23:05:27 -2783.427201 0.0010 MDMin: 155 23:05:28 -2783.427201 0.0010 MDMin: 156 23:05:28 -2783.427200 0.0010 MDMin: 157 23:05:28 -2783.427200 0.0010 MDMin: 158 23:05:28 -2783.427200 0.0010 MDMin: 159 23:05:29 -2783.427200 0.0010 MDMin: 160 23:05:29 -2783.427200 0.0010 MDMin: 161 23:05:29 -2783.427200 0.0010 MDMin: 162 23:05:29 -2783.427200 0.0010 MDMin: 163 23:05:30 -2783.427200 0.0010 MDMin: 164 23:05:30 -2783.427200 0.0010 MDMin: 165 23:05:30 -2783.427200 0.0010 MDMin: 166 23:05:30 -2783.427199 0.0010 MDMin: 167 23:05:30 -2783.427200 0.0010 MDMin: 168 23:05:31 -2783.427199 0.0010 MDMin: 169 23:05:31 -2783.427199 0.0010 MDMin: 170 23:05:31 -2783.427199 0.0010 MDMin: 171 23:05:31 -2783.427199 0.0010 MDMin: 172 23:05:32 -2783.427199 0.0010 MDMin: 173 23:05:32 -2783.427199 0.0010 MDMin: 174 23:05:32 -2783.427199 0.0010 MDMin: 175 23:05:33 -2783.427199 0.0010 MDMin: 176 23:05:33 -2783.427198 0.0010 MDMin: 177 23:05:33 -2783.427199 0.0010 Optimization terminated successfully. Current function value: 2783.424123 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26079326356 Migration Energy: 1.12518787355 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:05:39 -4425.204131 1.0404 MDMin: 1 23:05:39 -4425.303439 0.9152 MDMin: 2 23:05:40 -4425.516824 0.5609 MDMin: 3 23:05:40 -4425.676440 0.1566 MDMin: 4 23:05:41 -4425.736791 0.0746 MDMin: 5 23:05:41 -4425.747925 0.1625 MDMin: 6 23:05:41 -4425.752230 0.0824 MDMin: 7 23:05:42 -4425.755406 0.0371 MDMin: 8 23:05:42 -4425.757657 0.0401 MDMin: 9 23:05:42 -4425.759775 0.0638 MDMin: 10 23:05:43 -4425.761298 0.1203 MDMin: 11 23:05:43 -4425.761865 0.0680 MDMin: 12 23:05:43 -4425.762377 0.0277 MDMin: 13 23:05:44 -4425.762994 0.0230 MDMin: 14 23:05:44 -4425.763681 0.0330 MDMin: 15 23:05:45 -4425.764323 0.0877 MDMin: 16 23:05:45 -4425.764691 0.1022 MDMin: 17 23:05:45 -4425.764845 0.0143 MDMin: 18 23:05:46 -4425.765100 0.0076 MDMin: 19 23:05:46 -4425.765438 0.0081 MDMin: 20 23:05:47 -4425.765834 0.0225 MDMin: 21 23:05:47 -4425.766233 0.0700 MDMin: 22 23:05:47 -4425.766452 0.1138 MDMin: 23 23:05:48 -4425.766483 0.0673 MDMin: 24 23:05:48 -4425.766579 0.0257 MDMin: 25 23:05:49 -4425.766684 0.0127 MDMin: 26 23:05:49 -4425.766816 0.0141 MDMin: 27 23:05:49 -4425.766979 0.0211 MDMin: 28 23:05:50 -4425.767137 0.0392 MDMin: 29 23:05:50 -4425.767245 0.0390 MDMin: 30 23:05:51 -4425.767302 0.0082 MDMin: 31 23:05:51 -4425.767383 0.0052 MDMin: 32 23:05:51 -4425.767488 0.0071 MDMin: 33 23:05:52 -4425.767612 0.0119 MDMin: 34 23:05:52 -4425.767739 0.0255 MDMin: 35 23:05:52 -4425.767821 0.0271 MDMin: 36 23:05:53 -4425.767853 0.0072 MDMin: 37 23:05:53 -4425.767902 0.0073 MDMin: 38 23:05:54 -4425.767968 0.0106 MDMin: 39 23:05:54 -4425.768037 0.0212 MDMin: 40 23:05:54 -4425.768090 0.0280 MDMin: 41 23:05:55 -4425.768115 0.0052 MDMin: 42 23:05:55 -4425.768149 0.0034 MDMin: 43 23:05:56 -4425.768196 0.0051 MDMin: 44 23:05:56 -4425.768251 0.0098 MDMin: 45 23:05:56 -4425.768308 0.0226 MDMin: 46 23:05:57 -4425.768339 0.0206 MDMin: 47 23:05:57 -4425.768355 0.0013 MDMin: 48 23:05:58 -4425.768379 0.0014 MDMin: 49 23:05:58 -4425.768415 0.0015 MDMin: 50 23:05:59 -4425.768458 0.0020 MDMin: 51 23:05:59 -4425.768508 0.0050 MDMin: 52 23:05:59 -4425.768559 0.0180 MDMin: 53 23:06:00 -4425.768591 0.0304 MDMin: 54 23:06:00 -4425.768595 0.0195 MDMin: 55 23:06:01 -4425.768606 0.0049 MDMin: 56 23:06:01 -4425.768621 0.0032 MDMin: 57 23:06:01 -4425.768641 0.0047 MDMin: 58 23:06:02 -4425.768665 0.0090 MDMin: 59 23:06:02 -4425.768689 0.0193 MDMin: 60 23:06:02 -4425.768703 0.0162 MDMin: 61 23:06:03 -4425.768710 0.0022 MDMin: 62 23:06:03 -4425.768722 0.0017 MDMin: 63 23:06:04 -4425.768738 0.0027 MDMin: 64 23:06:04 -4425.768758 0.0058 MDMin: 65 23:06:04 -4425.768778 0.0151 MDMin: 66 23:06:05 -4425.768791 0.0166 MDMin: 67 23:06:05 -4425.768795 0.0034 MDMin: 68 23:06:06 -4425.768803 0.0026 MDMin: 69 23:06:06 -4425.768814 0.0033 MDMin: 70 23:06:06 -4425.768827 0.0066 MDMin: 71 23:06:07 -4425.768841 0.0126 MDMin: 72 23:06:07 -4425.768848 0.0088 MDMin: 73 23:06:08 -4425.768853 0.0020 MDMin: 74 23:06:08 -4425.768859 0.0017 MDMin: 75 23:06:08 -4425.768869 0.0023 MDMin: 76 23:06:09 -4425.768879 0.0049 MDMin: 77 23:06:09 -4425.768890 0.0103 MDMin: 78 23:06:09 -4425.768897 0.0089 MDMin: 79 23:06:10 -4425.768900 0.0011 MDMin: 80 23:06:10 -4425.768905 0.0012 MDMin: 81 23:06:11 -4425.768912 0.0014 MDMin: 82 23:06:11 -4425.768920 0.0019 MDMin: 83 23:06:11 -4425.768929 0.0047 MDMin: 84 23:06:12 -4425.768937 0.0112 MDMin: 85 23:06:12 -4425.768941 0.0037 MDMin: 86 23:06:13 -4425.768944 0.0016 MDMin: 87 23:06:13 -4425.768948 0.0016 MDMin: 88 23:06:13 -4425.768953 0.0027 MDMin: 89 23:06:14 -4425.768958 0.0052 MDMin: 90 23:06:14 -4425.768962 0.0068 MDMin: 91 23:06:15 -4425.768964 0.0018 MDMin: 92 23:06:15 -4425.768966 0.0013 MDMin: 93 23:06:15 -4425.768969 0.0016 MDMin: 94 23:06:16 -4425.768973 0.0029 MDMin: 95 23:06:16 -4425.768977 0.0052 MDMin: 96 23:06:16 -4425.768979 0.0047 MDMin: 97 23:06:17 -4425.768981 0.0014 MDMin: 98 23:06:17 -4425.768983 0.0012 MDMin: 99 23:06:18 -4425.768985 0.0014 MDMin: 100 23:06:18 -4425.768988 0.0024 MDMin: 101 23:06:18 -4425.768991 0.0043 MDMin: 102 23:06:19 -4425.768993 0.0042 MDMin: 103 23:06:19 -4425.768994 0.0015 MDMin: 104 23:06:19 -4425.768996 0.0012 MDMin: 105 23:06:20 -4425.768997 0.0013 MDMin: 106 23:06:20 -4425.768999 0.0020 MDMin: 107 23:06:20 -4425.769001 0.0031 MDMin: 108 23:06:21 -4425.769003 0.0034 MDMin: 109 23:06:21 -4425.769004 0.0017 MDMin: 110 23:06:21 -4425.769005 0.0012 MDMin: 111 23:06:22 -4425.769006 0.0012 MDMin: 112 23:06:22 -4425.769008 0.0013 MDMin: 113 23:06:23 -4425.769009 0.0015 MDMin: 114 23:06:23 -4425.769010 0.0022 MDMin: 115 23:06:23 -4425.769012 0.0027 MDMin: 116 23:06:24 -4425.769012 0.0020 MDMin: 117 23:06:24 -4425.769013 0.0017 MDMin: 118 23:06:24 -4425.769013 0.0016 MDMin: 119 23:06:25 -4425.769014 0.0019 MDMin: 120 23:06:25 -4425.769015 0.0020 MDMin: 121 23:06:25 -4425.769016 0.0019 MDMin: 122 23:06:26 -4425.769016 0.0015 MDMin: 123 23:06:26 -4425.769017 0.0013 MDMin: 124 23:06:27 -4425.769017 0.0013 MDMin: 125 23:06:27 -4425.769018 0.0013 MDMin: 126 23:06:27 -4425.769018 0.0014 MDMin: 127 23:06:28 -4425.769019 0.0014 MDMin: 128 23:06:28 -4425.769019 0.0013 MDMin: 129 23:06:28 -4425.769019 0.0012 MDMin: 130 23:06:29 -4425.769020 0.0012 MDMin: 131 23:06:29 -4425.769020 0.0012 MDMin: 132 23:06:29 -4425.769020 0.0012 MDMin: 133 23:06:30 -4425.769021 0.0012 MDMin: 134 23:06:30 -4425.769021 0.0012 MDMin: 135 23:06:30 -4425.769021 0.0012 MDMin: 136 23:06:31 -4425.769021 0.0012 MDMin: 137 23:06:31 -4425.769022 0.0012 MDMin: 138 23:06:31 -4425.769022 0.0012 MDMin: 139 23:06:32 -4425.769022 0.0012 MDMin: 140 23:06:32 -4425.769022 0.0012 MDMin: 141 23:06:32 -4425.769022 0.0012 MDMin: 142 23:06:33 -4425.769022 0.0012 MDMin: 143 23:06:33 -4425.769023 0.0012 MDMin: 144 23:06:34 -4425.769023 0.0012 MDMin: 145 23:06:34 -4425.769023 0.0012 MDMin: 146 23:06:34 -4425.769023 0.0012 MDMin: 147 23:06:35 -4425.769023 0.0011 MDMin: 148 23:06:35 -4425.769023 0.0011 MDMin: 149 23:06:35 -4425.769023 0.0011 MDMin: 150 23:06:36 -4425.769023 0.0011 MDMin: 151 23:06:36 -4425.769023 0.0011 MDMin: 152 23:06:36 -4425.769023 0.0011 MDMin: 153 23:06:37 -4425.769023 0.0011 MDMin: 154 23:06:37 -4425.769023 0.0011 MDMin: 155 23:06:37 -4425.769023 0.0011 MDMin: 156 23:06:38 -4425.769023 0.0011 MDMin: 157 23:06:38 -4425.769023 0.0011 MDMin: 158 23:06:38 -4425.769023 0.0011 MDMin: 159 23:06:39 -4425.769023 0.0011 MDMin: 160 23:06:39 -4425.769023 0.0011 MDMin: 161 23:06:39 -4425.769023 0.0011 MDMin: 162 23:06:40 -4425.769023 0.0011 MDMin: 163 23:06:40 -4425.769023 0.0011 MDMin: 164 23:06:40 -4425.769023 0.0011 MDMin: 165 23:06:41 -4425.769023 0.0011 MDMin: 166 23:06:41 -4425.769023 0.0011 MDMin: 167 23:06:42 -4425.769022 0.0011 MDMin: 168 23:06:42 -4425.769022 0.0011 MDMin: 169 23:06:42 -4425.769022 0.0011 MDMin: 170 23:06:43 -4425.769022 0.0011 MDMin: 171 23:06:43 -4425.769022 0.0011 MDMin: 172 23:06:43 -4425.769022 0.0011 MDMin: 173 23:06:44 -4425.769022 0.0010 MDMin: 174 23:06:44 -4425.769022 0.0010 MDMin: 175 23:06:44 -4425.769022 0.0010 MDMin: 176 23:06:45 -4425.769022 0.0010 MDMin: 177 23:06:45 -4425.769022 0.0010 MDMin: 178 23:06:45 -4425.769022 0.0010 MDMin: 179 23:06:46 -4425.769021 0.0010 MDMin: 180 23:06:46 -4425.769021 0.0010 MDMin: 181 23:06:46 -4425.769021 0.0010 MDMin: 182 23:06:47 -4425.769021 0.0010 MDMin: 183 23:06:47 -4425.769021 0.0010 MDMin: 184 23:06:47 -4425.769021 0.0010 MDMin: 185 23:06:48 -4425.769021 0.0010 MDMin: 186 23:06:48 -4425.769021 0.0010 MDMin: 187 23:06:48 -4425.769021 0.0010 MDMin: 188 23:06:49 -4425.769021 0.0010 MDMin: 189 23:06:49 -4425.769021 0.0010 MDMin: 190 23:06:49 -4425.769020 0.0010 MDMin: 191 23:06:50 -4425.769020 0.0010 MDMin: 192 23:06:50 -4425.769020 0.0010 MDMin: 193 23:06:50 -4425.769020 0.0010 MDMin: 194 23:06:51 -4425.769020 0.0010 MDMin: 195 23:06:51 -4425.769020 0.0010 MDMin: 196 23:06:52 -4425.769020 0.0010 MDMin: 197 23:06:52 -4425.769020 0.0010 MDMin: 198 23:06:52 -4425.769020 0.0010 MDMin: 199 23:06:53 -4425.769020 0.0010 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4425.765950 Iterations: 15 Function evaluations: 30 Formation Energy: 2.26040636483 Migration Energy: 1.12659359356 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1222977434172208, 2.261644041551108] [6, 1.1251878735520222, 2.260793263559208] [7, 1.1265935935562084, 2.260406364831397] [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: [1.1222977434172208, 1.1251878735520222] Fitting Results: (array([ 1.12915783, -0.85751114]), 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: [1.1251878735520222, 1.1265935935562084] Fitting Results: (array([ 1.12898442, -0.82005499]), 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: [1.1222977434172208, 1.1251878735520222, 1.1265935935562084] Fitting Results: (array([ 1.12908009, -0.84663897]), array([1.16633417e-09]), 2, array([1.73207406, 0.00365829])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [5 6] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.008 ] [1. 0.00462963]] Data for Fitting: [2.261644041551108, 2.260793263559208] Fitting Results: (array([2.25962461, 0.25242863]), 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: [2.260793263559208, 2.260406364831397] Fitting Results: (array([2.25974833, 0.22570514]), 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: [2.261644041551108, 2.260793263559208, 2.260406364831397] Fitting Results: (array([2.25968008, 0.24467177]), array([5.93694753e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.1289844244294696, 9.699859840309298e-05] Vacancy Formation Energy: [2.2597483323494516, 6.918827576181864e-05] FIRE Uncertainty: 1.13163559945e-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" 1.1289844244294696 "source-unit" "eV" "source-std-uncert-value" 9.699859840309298e-05 } "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" 3.18830765542 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } } { "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" 2.2597483323494516 "source-unit" "eV" "source-std-uncert-value" 6.918827576181864e-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" 3.18830765542 "source-unit" "angstrom" } "host-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "host-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } "reservoir-cohesive-potential-energy" { "source-value" -12.931833430533887 "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" 3.18830765542 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.1883076554199996 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.28461356756 "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" [ "Zr" ] } } ]