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: Si MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_002 diamond [5.430999547243119] Cell Size Min: 3 Cell Size Max: 5 Smallest System Size: 216 Largest System Size: 1000 [Calculation] Calculating Size 3 ... Step Time Energy fmax MDMin: 0 12:21:03 -992.199371 1.2382 MDMin: 1 12:21:04 -992.260513 0.6467 MDMin: 2 12:21:04 -992.307062 0.2843 MDMin: 3 12:21:05 -992.313738 0.2899 MDMin: 4 12:21:06 -992.323187 0.1750 MDMin: 5 12:21:07 -992.327997 0.1229 MDMin: 6 12:21:07 -992.330704 0.1167 MDMin: 7 12:21:07 -992.329225 0.2145 MDMin: 8 12:21:08 -992.333526 0.2073 MDMin: 9 12:21:09 -992.336553 0.1400 MDMin: 10 12:21:09 -992.337430 0.1333 MDMin: 11 12:21:09 -992.338224 0.1434 MDMin: 12 12:21:10 -992.338895 0.2042 MDMin: 13 12:21:10 -992.339419 0.2253 MDMin: 14 12:21:11 -992.339830 0.1321 MDMin: 15 12:21:12 -992.340175 0.0820 MDMin: 16 12:21:12 -992.340501 0.0648 MDMin: 17 12:21:13 -992.340858 0.0692 MDMin: 18 12:21:13 -992.341208 0.0869 MDMin: 19 12:21:14 -992.341501 0.0908 MDMin: 20 12:21:14 -992.341743 0.0827 MDMin: 21 12:21:15 -992.341949 0.0610 MDMin: 22 12:21:15 -992.342144 0.0496 MDMin: 23 12:21:16 -992.342365 0.0580 MDMin: 24 12:21:16 -992.342587 0.0706 MDMin: 25 12:21:17 -992.342778 0.0849 MDMin: 26 12:21:18 -992.342937 0.0742 MDMin: 27 12:21:18 -992.343075 0.0587 MDMin: 28 12:21:19 -992.343202 0.0453 MDMin: 29 12:21:20 -992.343332 0.0395 MDMin: 30 12:21:21 -992.343474 0.0470 MDMin: 31 12:21:21 -992.343608 0.0565 MDMin: 32 12:21:22 -992.343726 0.0643 MDMin: 33 12:21:23 -992.343828 0.0451 MDMin: 34 12:21:23 -992.343918 0.0333 MDMin: 35 12:21:24 -992.344006 0.0252 MDMin: 36 12:21:24 -992.344107 0.0274 MDMin: 37 12:21:25 -992.344212 0.0370 MDMin: 38 12:21:25 -992.344304 0.0423 MDMin: 39 12:21:26 -992.344382 0.0393 MDMin: 40 12:21:26 -992.344450 0.0254 MDMin: 41 12:21:27 -992.344515 0.0198 MDMin: 42 12:21:27 -992.344593 0.0212 MDMin: 43 12:21:28 -992.344675 0.0278 MDMin: 44 12:21:28 -992.344747 0.0315 MDMin: 45 12:21:29 -992.344806 0.0280 MDMin: 46 12:21:30 -992.344857 0.0202 MDMin: 47 12:21:30 -992.344907 0.0159 MDMin: 48 12:21:31 -992.344970 0.0185 MDMin: 49 12:21:32 -992.345035 0.0246 MDMin: 50 12:21:32 -992.345089 0.0272 MDMin: 51 12:21:33 -992.345133 0.0227 MDMin: 52 12:21:34 -992.345172 0.0163 MDMin: 53 12:21:34 -992.345213 0.0139 MDMin: 54 12:21:35 -992.345263 0.0169 MDMin: 55 12:21:36 -992.345313 0.0217 MDMin: 56 12:21:37 -992.345353 0.0227 MDMin: 57 12:21:38 -992.345387 0.0181 MDMin: 58 12:21:38 -992.345417 0.0131 MDMin: 59 12:21:39 -992.345452 0.0127 MDMin: 60 12:21:40 -992.345493 0.0162 MDMin: 61 12:21:41 -992.345530 0.0195 MDMin: 62 12:21:42 -992.345560 0.0188 MDMin: 63 12:21:42 -992.345585 0.0140 MDMin: 64 12:21:43 -992.345610 0.0103 MDMin: 65 12:21:44 -992.345640 0.0119 MDMin: 66 12:21:44 -992.345673 0.0160 MDMin: 67 12:21:45 -992.345701 0.0178 MDMin: 68 12:21:46 -992.345723 0.0153 MDMin: 69 12:21:46 -992.345743 0.0110 MDMin: 70 12:21:47 -992.345763 0.0092 MDMin: 71 12:21:49 -992.345789 0.0115 MDMin: 72 12:21:49 -992.345814 0.0150 MDMin: 73 12:21:50 -992.345835 0.0152 MDMin: 74 12:21:51 -992.345852 0.0121 MDMin: 75 12:21:52 -992.345867 0.0088 MDMin: 76 12:21:52 -992.345886 0.0087 MDMin: 77 12:21:53 -992.345907 0.0114 MDMin: 78 12:21:54 -992.345926 0.0137 MDMin: 79 12:21:54 -992.345941 0.0125 MDMin: 80 12:21:55 -992.345954 0.0092 MDMin: 81 12:21:56 -992.345967 0.0072 MDMin: 82 12:21:56 -992.345983 0.0085 MDMin: 83 12:21:57 -992.346000 0.0114 MDMin: 84 12:21:58 -992.346014 0.0125 MDMin: 85 12:21:59 -992.346026 0.0100 MDMin: 86 12:22:00 -992.346036 0.0073 MDMin: 87 12:22:00 -992.346047 0.0067 MDMin: 88 12:22:01 -992.346061 0.0085 MDMin: 89 12:22:02 -992.346074 0.0104 MDMin: 90 12:22:02 -992.346084 0.0103 MDMin: 91 12:22:03 -992.346093 0.0078 MDMin: 92 12:22:04 -992.346101 0.0057 MDMin: 93 12:22:05 -992.346112 0.0064 MDMin: 94 12:22:05 -992.346123 0.0086 MDMin: 95 12:22:05 -992.346133 0.0097 MDMin: 96 12:22:05 -992.346141 0.0084 MDMin: 97 12:22:06 -992.346147 0.0061 MDMin: 98 12:22:07 -992.346155 0.0050 MDMin: 99 12:22:07 -992.346164 0.0063 MDMin: 100 12:22:08 -992.346173 0.0082 MDMin: 101 12:22:08 -992.346180 0.0083 MDMin: 102 12:22:08 -992.346186 0.0066 MDMin: 103 12:22:08 -992.346192 0.0048 MDMin: 104 12:22:08 -992.346198 0.0048 MDMin: 105 12:22:08 -992.346206 0.0063 MDMin: 106 12:22:08 -992.346213 0.0075 MDMin: 107 12:22:08 -992.346218 0.0068 MDMin: 108 12:22:08 -992.346223 0.0050 MDMin: 109 12:22:09 -992.346228 0.0040 MDMin: 110 12:22:09 -992.346234 0.0048 MDMin: 111 12:22:09 -992.346240 0.0063 MDMin: 112 12:22:10 -992.346245 0.0068 MDMin: 113 12:22:10 -992.346250 0.0054 MDMin: 114 12:22:11 -992.346253 0.0039 MDMin: 115 12:22:11 -992.346258 0.0038 MDMin: 116 12:22:11 -992.346263 0.0048 MDMin: 117 12:22:11 -992.346268 0.0058 MDMin: 118 12:22:12 -992.346272 0.0056 MDMin: 119 12:22:12 -992.346275 0.0042 MDMin: 120 12:22:13 -992.346279 0.0031 MDMin: 121 12:22:14 -992.346283 0.0037 MDMin: 122 12:22:14 -992.346287 0.0050 MDMin: 123 12:22:15 -992.346291 0.0054 MDMin: 124 12:22:15 -992.346294 0.0046 MDMin: 125 12:22:17 -992.346297 0.0034 MDMin: 126 12:22:17 -992.346300 0.0029 MDMin: 127 12:22:18 -992.346304 0.0037 MDMin: 128 12:22:19 -992.346308 0.0047 MDMin: 129 12:22:19 -992.346311 0.0047 MDMin: 130 12:22:20 -992.346313 0.0037 MDMin: 131 12:22:21 -992.346316 0.0027 MDMin: 132 12:22:21 -992.346319 0.0029 MDMin: 133 12:22:22 -992.346322 0.0039 MDMin: 134 12:22:23 -992.346325 0.0045 MDMin: 135 12:22:24 -992.346327 0.0039 MDMin: 136 12:22:24 -992.346329 0.0029 MDMin: 137 12:22:25 -992.346332 0.0024 MDMin: 138 12:22:25 -992.346335 0.0030 MDMin: 139 12:22:26 -992.346337 0.0039 MDMin: 140 12:22:27 -992.346340 0.0041 MDMin: 141 12:22:28 -992.346342 0.0032 MDMin: 142 12:22:29 -992.346344 0.0023 MDMin: 143 12:22:29 -992.346346 0.0024 MDMin: 144 12:22:30 -992.346349 0.0031 MDMin: 145 12:22:31 -992.346351 0.0036 MDMin: 146 12:22:32 -992.346353 0.0034 MDMin: 147 12:22:32 -992.346355 0.0024 MDMin: 148 12:22:33 -992.346356 0.0019 MDMin: 149 12:22:34 -992.346359 0.0024 MDMin: 150 12:22:34 -992.346361 0.0032 MDMin: 151 12:22:35 -992.346363 0.0034 MDMin: 152 12:22:36 -992.346365 0.0027 MDMin: 153 12:22:37 -992.346366 0.0020 MDMin: 154 12:22:37 -992.346368 0.0019 MDMin: 155 12:22:38 -992.346370 0.0024 MDMin: 156 12:22:39 -992.346372 0.0030 MDMin: 157 12:22:39 -992.346374 0.0028 MDMin: 158 12:22:40 -992.346376 0.0021 MDMin: 159 12:22:41 -992.346377 0.0016 MDMin: 160 12:22:42 -992.346379 0.0019 MDMin: 161 12:22:43 -992.346381 0.0025 MDMin: 162 12:22:43 -992.346383 0.0028 MDMin: 163 12:22:43 -992.346384 0.0023 MDMin: 164 12:22:44 -992.346386 0.0017 MDMin: 165 12:22:45 -992.346387 0.0015 MDMin: 166 12:22:45 -992.346389 0.0020 MDMin: 167 12:22:46 -992.346391 0.0024 MDMin: 168 12:22:47 -992.346393 0.0024 MDMin: 169 12:22:48 -992.346394 0.0018 MDMin: 170 12:22:48 -992.346395 0.0013 MDMin: 171 12:22:49 -992.346397 0.0015 MDMin: 172 12:22:50 -992.346399 0.0021 MDMin: 173 12:22:51 -992.346401 0.0023 MDMin: 174 12:22:52 -992.346402 0.0020 MDMin: 175 12:22:53 -992.346403 0.0014 MDMin: 176 12:22:53 -992.346405 0.0012 MDMin: 177 12:22:54 -992.346407 0.0015 MDMin: 178 12:22:55 -992.346408 0.0020 MDMin: 179 12:22:55 -992.346410 0.0020 MDMin: 180 12:22:56 -992.346411 0.0016 MDMin: 181 12:22:57 -992.346412 0.0011 MDMin: 182 12:22:58 -992.346414 0.0012 MDMin: 183 12:22:59 -992.346416 0.0016 MDMin: 184 12:23:00 -992.346417 0.0019 MDMin: 185 12:23:01 -992.346419 0.0017 MDMin: 186 12:23:02 -992.346420 0.0012 MDMin: 187 12:23:03 -992.346421 0.0010 Optimization terminated successfully. Current function value: 992.335686 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1358793019072664 Migration Energy: 0.9784411330722378 Calculating Size 4 ... Step Time Energy fmax MDMin: 0 12:23:07 -2362.691744 1.2362 MDMin: 1 12:23:08 -2362.752600 0.6404 MDMin: 2 12:23:09 -2362.798005 0.2793 MDMin: 3 12:23:09 -2362.804313 0.2864 MDMin: 4 12:23:10 -2362.813686 0.1757 MDMin: 5 12:23:11 -2362.818400 0.1228 MDMin: 6 12:23:13 -2362.821363 0.1193 MDMin: 7 12:23:14 -2362.820121 0.2414 MDMin: 8 12:23:15 -2362.824232 0.2508 MDMin: 9 12:23:16 -2362.827230 0.1518 MDMin: 10 12:23:17 -2362.828056 0.1264 MDMin: 11 12:23:19 -2362.828815 0.1298 MDMin: 12 12:23:20 -2362.829498 0.1943 MDMin: 13 12:23:21 -2362.830035 0.2354 MDMin: 14 12:23:22 -2362.830459 0.1417 MDMin: 15 12:23:23 -2362.830809 0.0862 MDMin: 16 12:23:23 -2362.831130 0.0680 MDMin: 17 12:23:24 -2362.831484 0.0696 MDMin: 18 12:23:25 -2362.831845 0.0911 MDMin: 19 12:23:26 -2362.832153 0.0963 MDMin: 20 12:23:27 -2362.832407 0.0940 MDMin: 21 12:23:28 -2362.832621 0.0785 MDMin: 22 12:23:29 -2362.832815 0.0571 MDMin: 23 12:23:30 -2362.833013 0.0539 MDMin: 24 12:23:31 -2362.833225 0.0563 MDMin: 25 12:23:32 -2362.833425 0.0701 MDMin: 26 12:23:33 -2362.833597 0.0716 MDMin: 27 12:23:33 -2362.833744 0.0587 MDMin: 28 12:23:34 -2362.833873 0.0467 MDMin: 29 12:23:35 -2362.833998 0.0347 MDMin: 30 12:23:36 -2362.834139 0.0397 MDMin: 31 12:23:36 -2362.834282 0.0460 MDMin: 32 12:23:38 -2362.834407 0.0521 MDMin: 33 12:23:39 -2362.834513 0.0437 MDMin: 34 12:23:40 -2362.834604 0.0331 MDMin: 35 12:23:42 -2362.834689 0.0243 MDMin: 36 12:23:42 -2362.834788 0.0246 MDMin: 37 12:23:44 -2362.834895 0.0319 MDMin: 38 12:23:45 -2362.834988 0.0416 MDMin: 39 12:23:46 -2362.835066 0.0391 MDMin: 40 12:23:47 -2362.835133 0.0231 MDMin: 41 12:23:48 -2362.835196 0.0179 MDMin: 42 12:23:49 -2362.835269 0.0176 MDMin: 43 12:23:50 -2362.835350 0.0249 MDMin: 44 12:23:51 -2362.835420 0.0318 MDMin: 45 12:23:51 -2362.835479 0.0292 MDMin: 46 12:23:51 -2362.835529 0.0169 MDMin: 47 12:23:52 -2362.835577 0.0132 MDMin: 48 12:23:53 -2362.835636 0.0138 MDMin: 49 12:23:54 -2362.835699 0.0206 MDMin: 50 12:23:55 -2362.835753 0.0250 MDMin: 51 12:23:56 -2362.835798 0.0210 MDMin: 52 12:23:57 -2362.835836 0.0130 MDMin: 53 12:23:58 -2362.835874 0.0106 MDMin: 54 12:24:00 -2362.835922 0.0117 MDMin: 55 12:24:01 -2362.835972 0.0170 MDMin: 56 12:24:02 -2362.836014 0.0190 MDMin: 57 12:24:03 -2362.836048 0.0147 MDMin: 58 12:24:04 -2362.836078 0.0104 MDMin: 59 12:24:05 -2362.836110 0.0091 MDMin: 60 12:24:06 -2362.836149 0.0105 MDMin: 61 12:24:06 -2362.836188 0.0140 MDMin: 62 12:24:07 -2362.836220 0.0139 MDMin: 63 12:24:09 -2362.836247 0.0116 MDMin: 64 12:24:11 -2362.836272 0.0086 MDMin: 65 12:24:12 -2362.836299 0.0082 MDMin: 66 12:24:13 -2362.836332 0.0099 MDMin: 67 12:24:14 -2362.836362 0.0120 MDMin: 68 12:24:15 -2362.836388 0.0118 MDMin: 69 12:24:16 -2362.836409 0.0094 MDMin: 70 12:24:18 -2362.836429 0.0070 MDMin: 71 12:24:19 -2362.836454 0.0076 MDMin: 72 12:24:20 -2362.836481 0.0096 MDMin: 73 12:24:21 -2362.836506 0.0110 MDMin: 74 12:24:22 -2362.836525 0.0101 MDMin: 75 12:24:23 -2362.836543 0.0076 MDMin: 76 12:24:24 -2362.836560 0.0061 MDMin: 77 12:24:24 -2362.836582 0.0073 MDMin: 78 12:24:25 -2362.836605 0.0094 MDMin: 79 12:24:26 -2362.836624 0.0101 MDMin: 80 12:24:26 -2362.836640 0.0084 MDMin: 81 12:24:27 -2362.836654 0.0064 MDMin: 82 12:24:28 -2362.836670 0.0058 MDMin: 83 12:24:29 -2362.836689 0.0071 MDMin: 84 12:24:30 -2362.836708 0.0087 MDMin: 85 12:24:31 -2362.836723 0.0087 MDMin: 86 12:24:32 -2362.836736 0.0070 MDMin: 87 12:24:34 -2362.836748 0.0054 MDMin: 88 12:24:34 -2362.836763 0.0055 MDMin: 89 12:24:36 -2362.836779 0.0071 MDMin: 90 12:24:37 -2362.836794 0.0082 MDMin: 91 12:24:38 -2362.836806 0.0076 MDMin: 92 12:24:39 -2362.836817 0.0057 MDMin: 93 12:24:40 -2362.836828 0.0047 MDMin: 94 12:24:41 -2362.836842 0.0055 MDMin: 95 12:24:42 -2362.836856 0.0071 MDMin: 96 12:24:43 -2362.836868 0.0077 MDMin: 97 12:24:43 -2362.836878 0.0064 MDMin: 98 12:24:44 -2362.836887 0.0049 MDMin: 99 12:24:45 -2362.836897 0.0045 MDMin: 100 12:24:45 -2362.836909 0.0055 MDMin: 101 12:24:45 -2362.836921 0.0067 MDMin: 102 12:24:45 -2362.836930 0.0068 MDMin: 103 12:24:45 -2362.836939 0.0054 MDMin: 104 12:24:46 -2362.836946 0.0041 MDMin: 105 12:24:47 -2362.836956 0.0044 MDMin: 106 12:24:47 -2362.836967 0.0056 MDMin: 107 12:24:49 -2362.836977 0.0064 MDMin: 108 12:24:50 -2362.836985 0.0060 MDMin: 109 12:24:51 -2362.836991 0.0044 MDMin: 110 12:24:52 -2362.836998 0.0037 MDMin: 111 12:24:53 -2362.837008 0.0044 MDMin: 112 12:24:54 -2362.837017 0.0057 MDMin: 113 12:24:55 -2362.837025 0.0061 MDMin: 114 12:24:56 -2362.837032 0.0051 MDMin: 115 12:24:57 -2362.837038 0.0038 MDMin: 116 12:24:58 -2362.837044 0.0036 MDMin: 117 12:24:58 -2362.837053 0.0044 MDMin: 118 12:24:59 -2362.837061 0.0054 MDMin: 119 12:25:00 -2362.837067 0.0053 MDMin: 120 12:25:01 -2362.837073 0.0042 MDMin: 121 12:25:02 -2362.837078 0.0033 MDMin: 122 12:25:03 -2362.837085 0.0035 MDMin: 123 12:25:04 -2362.837092 0.0045 MDMin: 124 12:25:04 -2362.837099 0.0052 MDMin: 125 12:25:05 -2362.837104 0.0046 MDMin: 126 12:25:06 -2362.837109 0.0035 MDMin: 127 12:25:06 -2362.837114 0.0030 MDMin: 128 12:25:08 -2362.837121 0.0036 MDMin: 129 12:25:08 -2362.837127 0.0045 MDMin: 130 12:25:09 -2362.837133 0.0048 MDMin: 131 12:25:10 -2362.837137 0.0039 MDMin: 132 12:25:12 -2362.837141 0.0030 MDMin: 133 12:25:12 -2362.837146 0.0029 MDMin: 134 12:25:14 -2362.837152 0.0036 MDMin: 135 12:25:14 -2362.837158 0.0044 MDMin: 136 12:25:15 -2362.837162 0.0043 MDMin: 137 12:25:16 -2362.837166 0.0033 MDMin: 138 12:25:17 -2362.837170 0.0026 MDMin: 139 12:25:17 -2362.837175 0.0029 MDMin: 140 12:25:18 -2362.837181 0.0038 MDMin: 141 12:25:19 -2362.837185 0.0042 MDMin: 142 12:25:20 -2362.837189 0.0037 MDMin: 143 12:25:20 -2362.837193 0.0027 MDMin: 144 12:25:21 -2362.837196 0.0024 MDMin: 145 12:25:22 -2362.837201 0.0029 MDMin: 146 12:25:23 -2362.837206 0.0037 MDMin: 147 12:25:24 -2362.837210 0.0038 MDMin: 148 12:25:25 -2362.837213 0.0031 MDMin: 149 12:25:26 -2362.837217 0.0024 MDMin: 150 12:25:26 -2362.837220 0.0024 MDMin: 151 12:25:27 -2362.837225 0.0030 MDMin: 152 12:25:27 -2362.837229 0.0036 MDMin: 153 12:25:28 -2362.837232 0.0034 MDMin: 154 12:25:29 -2362.837235 0.0026 MDMin: 155 12:25:31 -2362.837238 0.0021 MDMin: 156 12:25:32 -2362.837242 0.0024 MDMin: 157 12:25:33 -2362.837246 0.0031 MDMin: 158 12:25:33 -2362.837250 0.0034 MDMin: 159 12:25:34 -2362.837253 0.0029 MDMin: 160 12:25:35 -2362.837256 0.0022 MDMin: 161 12:25:36 -2362.837259 0.0020 MDMin: 162 12:25:37 -2362.837262 0.0025 MDMin: 163 12:25:38 -2362.837266 0.0030 MDMin: 164 12:25:39 -2362.837269 0.0030 MDMin: 165 12:25:40 -2362.837272 0.0024 MDMin: 166 12:25:41 -2362.837274 0.0019 MDMin: 167 12:25:42 -2362.837277 0.0019 MDMin: 168 12:25:43 -2362.837281 0.0025 MDMin: 169 12:25:44 -2362.837284 0.0030 MDMin: 170 12:25:45 -2362.837287 0.0027 MDMin: 171 12:25:46 -2362.837289 0.0020 MDMin: 172 12:25:46 -2362.837292 0.0017 MDMin: 173 12:25:47 -2362.837295 0.0020 MDMin: 174 12:25:48 -2362.837298 0.0026 MDMin: 175 12:25:49 -2362.837301 0.0028 MDMin: 176 12:25:50 -2362.837304 0.0023 MDMin: 177 12:25:51 -2362.837306 0.0017 MDMin: 178 12:25:52 -2362.837308 0.0016 MDMin: 179 12:25:53 -2362.837312 0.0020 MDMin: 180 12:25:54 -2362.837315 0.0025 MDMin: 181 12:25:55 -2362.837317 0.0024 MDMin: 182 12:25:56 -2362.837319 0.0019 MDMin: 183 12:25:57 -2362.837321 0.0015 MDMin: 184 12:25:57 -2362.837324 0.0016 MDMin: 185 12:25:58 -2362.837327 0.0021 MDMin: 186 12:25:59 -2362.837330 0.0024 MDMin: 187 12:25:59 -2362.837332 0.0021 MDMin: 188 12:26:00 -2362.837334 0.0016 MDMin: 189 12:26:01 -2362.837336 0.0014 MDMin: 190 12:26:01 -2362.837339 0.0017 MDMin: 191 12:26:02 -2362.837342 0.0021 MDMin: 192 12:26:02 -2362.837344 0.0022 MDMin: 193 12:26:03 -2362.837347 0.0017 MDMin: 194 12:26:04 -2362.837348 0.0013 MDMin: 195 12:26:04 -2362.837351 0.0013 MDMin: 196 12:26:05 -2362.837354 0.0018 MDMin: 197 12:26:06 -2362.837356 0.0021 MDMin: 198 12:26:07 -2362.837358 0.0019 MDMin: 199 12:26:09 -2362.837360 0.0014 MDMin: 200 12:26:10 -2362.837362 0.0012 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2362.826493 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1288208850796764 Migration Energy: 0.9747002186391001 Calculating Size 5 ... Step Time Energy fmax MDMin: 0 12:26:14 -4622.135358 1.2362 MDMin: 1 12:26:15 -4622.196090 0.6394 MDMin: 2 12:26:17 -4622.241354 0.2782 MDMin: 3 12:26:18 -4622.247572 0.2879 MDMin: 4 12:26:19 -4622.257045 0.1763 MDMin: 5 12:26:20 -4622.261773 0.1227 MDMin: 6 12:26:21 -4622.264790 0.1193 MDMin: 7 12:26:22 -4622.263536 0.2452 MDMin: 8 12:26:23 -4622.267653 0.2560 MDMin: 9 12:26:24 -4622.270683 0.1534 MDMin: 10 12:26:25 -4622.271504 0.1258 MDMin: 11 12:26:26 -4622.272258 0.1286 MDMin: 12 12:26:27 -4622.272943 0.1919 MDMin: 13 12:26:27 -4622.273482 0.2381 MDMin: 14 12:26:28 -4622.273909 0.1470 MDMin: 15 12:26:30 -4622.274261 0.0875 MDMin: 16 12:26:31 -4622.274583 0.0688 MDMin: 17 12:26:32 -4622.274935 0.0694 MDMin: 18 12:26:33 -4622.275297 0.0902 MDMin: 19 12:26:34 -4622.275609 0.0957 MDMin: 20 12:26:35 -4622.275867 0.0952 MDMin: 21 12:26:36 -4622.276086 0.0816 MDMin: 22 12:26:37 -4622.276283 0.0591 MDMin: 23 12:26:38 -4622.276478 0.0535 MDMin: 24 12:26:39 -4622.276687 0.0531 MDMin: 25 12:26:39 -4622.276890 0.0651 MDMin: 26 12:26:40 -4622.277067 0.0689 MDMin: 27 12:26:41 -4622.277220 0.0583 MDMin: 28 12:26:43 -4622.277353 0.0474 MDMin: 29 12:26:44 -4622.277477 0.0334 MDMin: 30 12:26:45 -4622.277614 0.0353 MDMin: 31 12:26:46 -4622.277761 0.0407 MDMin: 32 12:26:48 -4622.277893 0.0487 MDMin: 33 12:26:49 -4622.278004 0.0431 MDMin: 34 12:26:50 -4622.278099 0.0339 MDMin: 35 12:26:50 -4622.278186 0.0250 MDMin: 36 12:26:52 -4622.278284 0.0238 MDMin: 37 12:26:53 -4622.278392 0.0310 MDMin: 38 12:26:54 -4622.278489 0.0348 MDMin: 39 12:26:55 -4622.278570 0.0342 MDMin: 40 12:26:56 -4622.278639 0.0244 MDMin: 41 12:26:57 -4622.278703 0.0187 MDMin: 42 12:26:58 -4622.278777 0.0183 MDMin: 43 12:26:59 -4622.278860 0.0247 MDMin: 44 12:27:00 -4622.278931 0.0289 MDMin: 45 12:27:01 -4622.278990 0.0262 MDMin: 46 12:27:02 -4622.279041 0.0176 MDMin: 47 12:27:03 -4622.279089 0.0137 MDMin: 48 12:27:04 -4622.279149 0.0147 MDMin: 49 12:27:05 -4622.279213 0.0202 MDMin: 50 12:27:06 -4622.279266 0.0243 MDMin: 51 12:27:07 -4622.279310 0.0193 MDMin: 52 12:27:08 -4622.279348 0.0131 MDMin: 53 12:27:09 -4622.279387 0.0109 MDMin: 54 12:27:10 -4622.279435 0.0121 MDMin: 55 12:27:10 -4622.279484 0.0170 MDMin: 56 12:27:11 -4622.279524 0.0187 MDMin: 57 12:27:12 -4622.279558 0.0141 MDMin: 58 12:27:13 -4622.279588 0.0100 MDMin: 59 12:27:14 -4622.279620 0.0091 MDMin: 60 12:27:15 -4622.279659 0.0105 MDMin: 61 12:27:16 -4622.279696 0.0143 MDMin: 62 12:27:17 -4622.279727 0.0139 MDMin: 63 12:27:18 -4622.279754 0.0108 MDMin: 64 12:27:18 -4622.279778 0.0079 MDMin: 65 12:27:18 -4622.279805 0.0079 MDMin: 66 12:27:19 -4622.279837 0.0094 MDMin: 67 12:27:19 -4622.279867 0.0124 MDMin: 68 12:27:20 -4622.279891 0.0105 MDMin: 69 12:27:20 -4622.279912 0.0084 MDMin: 70 12:27:21 -4622.279931 0.0063 MDMin: 71 12:27:21 -4622.279956 0.0071 MDMin: 72 12:27:21 -4622.279983 0.0087 MDMin: 73 12:27:22 -4622.280006 0.0110 MDMin: 74 12:27:22 -4622.280025 0.0087 MDMin: 75 12:27:23 -4622.280042 0.0067 MDMin: 76 12:27:23 -4622.280059 0.0054 MDMin: 77 12:27:24 -4622.280081 0.0065 MDMin: 78 12:27:25 -4622.280103 0.0080 MDMin: 79 12:27:25 -4622.280122 0.0092 MDMin: 80 12:27:26 -4622.280137 0.0071 MDMin: 81 12:27:26 -4622.280151 0.0056 MDMin: 82 12:27:27 -4622.280167 0.0050 MDMin: 83 12:27:28 -4622.280186 0.0062 MDMin: 84 12:27:28 -4622.280204 0.0073 MDMin: 85 12:27:29 -4622.280219 0.0073 MDMin: 86 12:27:29 -4622.280231 0.0059 MDMin: 87 12:27:30 -4622.280243 0.0047 MDMin: 88 12:27:30 -4622.280258 0.0047 MDMin: 89 12:27:31 -4622.280274 0.0059 MDMin: 90 12:27:31 -4622.280289 0.0067 MDMin: 91 12:27:32 -4622.280301 0.0063 MDMin: 92 12:27:33 -4622.280312 0.0048 MDMin: 93 12:27:33 -4622.280322 0.0041 MDMin: 94 12:27:34 -4622.280336 0.0045 MDMin: 95 12:27:35 -4622.280350 0.0058 MDMin: 96 12:27:35 -4622.280362 0.0062 MDMin: 97 12:27:36 -4622.280373 0.0053 MDMin: 98 12:27:36 -4622.280382 0.0041 MDMin: 99 12:27:37 -4622.280391 0.0038 MDMin: 100 12:27:37 -4622.280404 0.0045 MDMin: 101 12:27:38 -4622.280416 0.0054 MDMin: 102 12:27:38 -4622.280426 0.0055 MDMin: 103 12:27:39 -4622.280434 0.0045 MDMin: 104 12:27:39 -4622.280442 0.0035 MDMin: 105 12:27:40 -4622.280452 0.0036 MDMin: 106 12:27:41 -4622.280463 0.0044 MDMin: 107 12:27:41 -4622.280473 0.0051 MDMin: 108 12:27:42 -4622.280481 0.0048 MDMin: 109 12:27:42 -4622.280489 0.0038 MDMin: 110 12:27:42 -4622.280496 0.0031 MDMin: 111 12:27:43 -4622.280505 0.0035 MDMin: 112 12:27:43 -4622.280515 0.0044 MDMin: 113 12:27:44 -4622.280524 0.0048 MDMin: 114 12:27:44 -4622.280531 0.0042 MDMin: 115 12:27:45 -4622.280537 0.0033 MDMin: 116 12:27:46 -4622.280544 0.0029 MDMin: 117 12:27:46 -4622.280553 0.0035 MDMin: 118 12:27:46 -4622.280561 0.0043 MDMin: 119 12:27:47 -4622.280569 0.0043 MDMin: 120 12:27:48 -4622.280575 0.0036 MDMin: 121 12:27:48 -4622.280581 0.0028 MDMin: 122 12:27:49 -4622.280587 0.0028 MDMin: 123 12:27:50 -4622.280595 0.0035 MDMin: 124 12:27:50 -4622.280603 0.0041 MDMin: 125 12:27:51 -4622.280609 0.0038 MDMin: 126 12:27:51 -4622.280614 0.0030 MDMin: 127 12:27:52 -4622.280620 0.0025 MDMin: 128 12:27:53 -4622.280627 0.0028 MDMin: 129 12:27:54 -4622.280634 0.0035 MDMin: 130 12:27:54 -4622.280640 0.0039 MDMin: 131 12:27:54 -4622.280646 0.0034 MDMin: 132 12:27:55 -4622.280650 0.0026 MDMin: 133 12:27:56 -4622.280656 0.0024 MDMin: 134 12:27:56 -4622.280662 0.0029 MDMin: 135 12:27:57 -4622.280669 0.0035 MDMin: 136 12:27:57 -4622.280674 0.0036 MDMin: 137 12:27:58 -4622.280679 0.0029 MDMin: 138 12:27:58 -4622.280683 0.0023 MDMin: 139 12:27:59 -4622.280688 0.0023 MDMin: 140 12:27:59 -4622.280695 0.0029 MDMin: 141 12:28:00 -4622.280700 0.0034 MDMin: 142 12:28:00 -4622.280705 0.0032 MDMin: 143 12:28:01 -4622.280709 0.0025 MDMin: 144 12:28:01 -4622.280713 0.0021 MDMin: 145 12:28:02 -4622.280719 0.0023 MDMin: 146 12:28:02 -4622.280725 0.0030 MDMin: 147 12:28:02 -4622.280729 0.0033 MDMin: 148 12:28:03 -4622.280734 0.0028 MDMin: 149 12:28:03 -4622.280737 0.0021 MDMin: 150 12:28:04 -4622.280742 0.0020 MDMin: 151 12:28:04 -4622.280747 0.0024 MDMin: 152 12:28:05 -4622.280752 0.0029 MDMin: 153 12:28:05 -4622.280756 0.0030 MDMin: 154 12:28:06 -4622.280760 0.0024 MDMin: 155 12:28:06 -4622.280764 0.0019 MDMin: 156 12:28:07 -4622.280768 0.0020 MDMin: 157 12:28:07 -4622.280773 0.0025 MDMin: 158 12:28:08 -4622.280778 0.0029 MDMin: 159 12:28:08 -4622.280781 0.0027 MDMin: 160 12:28:09 -4622.280785 0.0021 MDMin: 161 12:28:09 -4622.280788 0.0017 MDMin: 162 12:28:09 -4622.280793 0.0020 MDMin: 163 12:28:10 -4622.280797 0.0026 MDMin: 164 12:28:10 -4622.280801 0.0028 MDMin: 165 12:28:11 -4622.280805 0.0024 MDMin: 166 12:28:11 -4622.280808 0.0018 MDMin: 167 12:28:12 -4622.280811 0.0017 MDMin: 168 12:28:12 -4622.280816 0.0021 MDMin: 169 12:28:13 -4622.280820 0.0025 MDMin: 170 12:28:14 -4622.280824 0.0025 MDMin: 171 12:28:14 -4622.280827 0.0020 MDMin: 172 12:28:15 -4622.280830 0.0016 MDMin: 173 12:28:15 -4622.280834 0.0017 MDMin: 174 12:28:15 -4622.280838 0.0022 MDMin: 175 12:28:16 -4622.280842 0.0025 MDMin: 176 12:28:16 -4622.280845 0.0023 MDMin: 177 12:28:16 -4622.280848 0.0017 MDMin: 178 12:28:16 -4622.280851 0.0015 MDMin: 179 12:28:17 -4622.280855 0.0017 MDMin: 180 12:28:17 -4622.280859 0.0022 MDMin: 181 12:28:17 -4622.280862 0.0024 MDMin: 182 12:28:18 -4622.280865 0.0020 MDMin: 183 12:28:18 -4622.280868 0.0015 MDMin: 184 12:28:19 -4622.280871 0.0015 MDMin: 185 12:28:19 -4622.280875 0.0018 MDMin: 186 12:28:20 -4622.280878 0.0022 MDMin: 187 12:28:20 -4622.280881 0.0022 MDMin: 188 12:28:20 -4622.280884 0.0017 MDMin: 189 12:28:21 -4622.280887 0.0013 MDMin: 190 12:28:21 -4622.280890 0.0015 MDMin: 191 12:28:21 -4622.280894 0.0019 MDMin: 192 12:28:22 -4622.280897 0.0022 MDMin: 193 12:28:22 -4622.280900 0.0019 MDMin: 194 12:28:22 -4622.280902 0.0014 MDMin: 195 12:28:23 -4622.280905 0.0012 MDMin: 196 12:28:23 -4622.280908 0.0015 MDMin: 197 12:28:23 -4622.280912 0.0019 MDMin: 198 12:28:23 -4622.280915 0.0021 MDMin: 199 12:28:23 -4622.280918 0.0017 MDMin: 200 12:28:24 -4622.280920 0.0013 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4622.270051 Iterations: 16 Function evaluations: 32 Formation Energy: 2.1264283653654275 Migration Energy: 0.9735489864851843 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [3, 0.9784411330722378, 2.1358793019072664] [4, 0.9747002186391001, 2.1288208850796764] [5, 0.9735489864851843, 2.1264283653654275] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [0.9784411330722378, 0.9747002186391001] Fitting Results: (array([0.97197036, 0.17471081]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [0.9747002186391001, 0.9735489864851843] Fitting Results: (array([0.97234114, 0.15098127]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [0.9784411330722378, 0.9747002186391001, 0.9735489864851843] Fitting Results: (array([0.97212932, 0.16983236]), array([1.10385139e-08]), 2, array([1.73240492, 0.02128544])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [3 4] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ]] Data for Fitting: [2.1358793019072664, 2.1288208850796764] Fitting Results: (array([2.12367015, 0.32964714]), array([], dtype=float64), 2, array([1.41470379, 0.01513535])) Fit with Size: [4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.015625] [1. 0.008 ]] Data for Fitting: [2.1288208850796764, 2.1264283653654275] Fitting Results: (array([2.12391818, 0.31377308]), array([], dtype=float64), 2, array([1.41431223, 0.00539131])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [3 4 5] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.03703704] [1. 0.015625 ] [1. 0.008 ]] Data for Fitting: [2.1358793019072664, 2.1288208850796764, 2.1264283653654275] Fitting Results: (array([2.12377648, 0.32638367]), array([4.93978431e-09]), 2, array([1.73240492, 0.02128544])) Vacancy Migration Energy: [0.9723411363564851, 0.00021181601093844815] Vacancy Formation Energy: [2.123918180747198, 0.00014169596196378365] 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" 0.9723411363564851 "source-unit" "eV" "source-std-uncert-value" 0.00021181601093844815 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } } { "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" 2.123918180747198 "source-unit" "eV" "source-std-uncert-value" 0.00014169596196378365 } "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" [ "diamond" ] } "host-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "host-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "Si" ] } "reservoir-cohesive-potential-energy" { "source-value" -37.04000022493646 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "diamond" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-b" { "source-value" 5.430999547243119 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.430999547243119 "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" "Fd-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "8a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "Si" ] } } ]