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: Zn Three_Body_Stillinger_Weber_CdTeZnSeHgS__MO_503261197030_000 hcp [2.81055854257, 4.7178366788299995] 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 23:03:41 -326.011062 2.6794 MDMin: 1 23:03:41 -326.464583 1.5162 MDMin: 2 23:03:42 -326.783056 0.4456 MDMin: 3 23:03:42 -326.849095 0.1950 MDMin: 4 23:03:43 -326.886953 0.1417 MDMin: 5 23:03:43 -326.901244 0.1782 MDMin: 6 23:03:43 -326.917221 0.0800 MDMin: 7 23:03:44 -326.921994 0.0635 MDMin: 8 23:03:44 -326.927653 0.0666 MDMin: 9 23:03:45 -326.931140 0.0898 MDMin: 10 23:03:45 -326.934732 0.0712 MDMin: 11 23:03:45 -326.936322 0.0350 MDMin: 12 23:03:45 -326.938379 0.0349 MDMin: 13 23:03:46 -326.940890 0.0636 MDMin: 14 23:03:46 -326.942331 0.1213 MDMin: 15 23:03:47 -326.942730 0.0276 MDMin: 16 23:03:47 -326.943917 0.0344 MDMin: 17 23:03:47 -326.945092 0.0723 MDMin: 18 23:03:48 -326.945595 0.0341 MDMin: 19 23:03:48 -326.946036 0.0221 MDMin: 20 23:03:48 -326.946732 0.0267 MDMin: 21 23:03:48 -326.947536 0.0455 MDMin: 22 23:03:49 -326.947990 0.0509 MDMin: 23 23:03:49 -326.948216 0.0152 MDMin: 24 23:03:50 -326.948691 0.0181 MDMin: 25 23:03:50 -326.949359 0.0374 MDMin: 26 23:03:50 -326.949850 0.0717 MDMin: 27 23:03:51 -326.950000 0.0106 MDMin: 28 23:03:51 -326.950332 0.0099 MDMin: 29 23:03:51 -326.950810 0.0143 MDMin: 30 23:03:51 -326.951312 0.0396 MDMin: 31 23:03:52 -326.951470 0.0218 MDMin: 32 23:03:52 -326.951553 0.0086 MDMin: 33 23:03:52 -326.951769 0.0088 MDMin: 34 23:03:53 -326.952093 0.0155 MDMin: 35 23:03:53 -326.952355 0.0343 MDMin: 36 23:03:54 -326.952441 0.0081 MDMin: 37 23:03:54 -326.952588 0.0076 MDMin: 38 23:03:54 -326.952791 0.0126 MDMin: 39 23:03:54 -326.953006 0.0248 MDMin: 40 23:03:55 -326.953085 0.0116 MDMin: 41 23:03:55 -326.953162 0.0073 MDMin: 42 23:03:55 -326.953292 0.0089 MDMin: 43 23:03:56 -326.953461 0.0153 MDMin: 44 23:03:56 -326.953574 0.0191 MDMin: 45 23:03:56 -326.953618 0.0048 MDMin: 46 23:03:57 -326.953723 0.0046 MDMin: 47 23:03:57 -326.953879 0.0065 MDMin: 48 23:03:58 -326.954058 0.0209 MDMin: 49 23:03:58 -326.954128 0.0173 MDMin: 50 23:03:59 -326.954154 0.0059 MDMin: 51 23:03:59 -326.954234 0.0088 MDMin: 52 23:03:59 -326.954330 0.0132 MDMin: 53 23:04:00 -326.954385 0.0129 MDMin: 54 23:04:00 -326.954426 0.0053 MDMin: 55 23:04:00 -326.954490 0.0062 MDMin: 56 23:04:01 -326.954580 0.0108 MDMin: 57 23:04:01 -326.954648 0.0158 MDMin: 58 23:04:01 -326.954679 0.0047 MDMin: 59 23:04:02 -326.954732 0.0046 MDMin: 60 23:04:02 -326.954813 0.0085 MDMin: 61 23:04:02 -326.954888 0.0160 MDMin: 62 23:04:03 -326.954918 0.0065 MDMin: 63 23:04:03 -326.954952 0.0048 MDMin: 64 23:04:03 -326.955009 0.0071 MDMin: 65 23:04:04 -326.955072 0.0130 MDMin: 66 23:04:04 -326.955107 0.0102 MDMin: 67 23:04:04 -326.955129 0.0038 MDMin: 68 23:04:05 -326.955172 0.0046 MDMin: 69 23:04:05 -326.955234 0.0087 MDMin: 70 23:04:05 -326.955287 0.0160 MDMin: 71 23:04:05 -326.955306 0.0040 MDMin: 72 23:04:06 -326.955337 0.0045 MDMin: 73 23:04:06 -326.955388 0.0077 MDMin: 74 23:04:06 -326.955436 0.0158 MDMin: 75 23:04:07 -326.955457 0.0077 MDMin: 76 23:04:07 -326.955476 0.0043 MDMin: 77 23:04:07 -326.955509 0.0058 MDMin: 78 23:04:08 -326.955553 0.0114 MDMin: 79 23:04:08 -326.955581 0.0148 MDMin: 80 23:04:08 -326.955594 0.0026 MDMin: 81 23:04:09 -326.955621 0.0028 MDMin: 82 23:04:09 -326.955665 0.0052 MDMin: 83 23:04:09 -326.955712 0.0162 MDMin: 84 23:04:10 -326.955734 0.0136 MDMin: 85 23:04:10 -326.955741 0.0043 MDMin: 86 23:04:10 -326.955764 0.0061 MDMin: 87 23:04:10 -326.955794 0.0107 MDMin: 88 23:04:11 -326.955811 0.0108 MDMin: 89 23:04:11 -326.955822 0.0032 MDMin: 90 23:04:11 -326.955841 0.0038 MDMin: 91 23:04:12 -326.955870 0.0073 MDMin: 92 23:04:12 -326.955893 0.0139 MDMin: 93 23:04:12 -326.955903 0.0030 MDMin: 94 23:04:13 -326.955918 0.0032 MDMin: 95 23:04:13 -326.955941 0.0056 MDMin: 96 23:04:13 -326.955963 0.0117 MDMin: 97 23:04:14 -326.955973 0.0045 MDMin: 98 23:04:14 -326.955983 0.0031 MDMin: 99 23:04:14 -326.956000 0.0041 MDMin: 100 23:04:15 -326.956019 0.0083 MDMin: 101 23:04:15 -326.956031 0.0071 MDMin: 102 23:04:15 -326.956038 0.0021 MDMin: 103 23:04:16 -326.956051 0.0025 MDMin: 104 23:04:16 -326.956070 0.0049 MDMin: 105 23:04:16 -326.956088 0.0095 MDMin: 106 23:04:17 -326.956095 0.0031 MDMin: 107 23:04:17 -326.956103 0.0026 MDMin: 108 23:04:17 -326.956117 0.0040 MDMin: 109 23:04:18 -326.956132 0.0071 MDMin: 110 23:04:18 -326.956140 0.0053 MDMin: 111 23:04:18 -326.956145 0.0022 MDMin: 112 23:04:19 -326.956155 0.0025 MDMin: 113 23:04:19 -326.956169 0.0048 MDMin: 114 23:04:19 -326.956180 0.0084 MDMin: 115 23:04:19 -326.956185 0.0019 MDMin: 116 23:04:20 -326.956193 0.0019 MDMin: 117 23:04:20 -326.956205 0.0035 MDMin: 118 23:04:20 -326.956217 0.0080 MDMin: 119 23:04:21 -326.956223 0.0038 MDMin: 120 23:04:21 -326.956227 0.0017 MDMin: 121 23:04:21 -326.956234 0.0023 MDMin: 122 23:04:21 -326.956245 0.0045 MDMin: 123 23:04:22 -326.956253 0.0070 MDMin: 124 23:04:22 -326.956257 0.0014 MDMin: 125 23:04:22 -326.956263 0.0016 MDMin: 126 23:04:23 -326.956272 0.0026 MDMin: 127 23:04:23 -326.956282 0.0064 MDMin: 128 23:04:23 -326.956288 0.0044 MDMin: 129 23:04:23 -326.956290 0.0013 MDMin: 130 23:04:24 -326.956295 0.0016 MDMin: 131 23:04:24 -326.956303 0.0023 MDMin: 132 23:04:24 -326.956312 0.0050 MDMin: 133 23:04:25 -326.956313 0.0085 MDMin: 134 23:04:25 -326.956326 0.0031 MDMin: 135 23:04:25 -326.956331 0.0028 MDMin: 136 23:04:26 -326.956335 0.0044 MDMin: 137 23:04:26 -326.956338 0.0051 MDMin: 138 23:04:26 -326.956346 0.0022 MDMin: 139 23:04:27 -326.956350 0.0017 MDMin: 140 23:04:27 -326.956352 0.0022 MDMin: 141 23:04:27 -326.956356 0.0034 MDMin: 142 23:04:28 -326.956359 0.0027 MDMin: 143 23:04:28 -326.956361 0.0015 MDMin: 144 23:04:28 -326.956363 0.0018 MDMin: 145 23:04:29 -326.956366 0.0025 MDMin: 146 23:04:29 -326.956369 0.0027 MDMin: 147 23:04:29 -326.956371 0.0013 MDMin: 148 23:04:30 -326.956373 0.0015 MDMin: 149 23:04:30 -326.956375 0.0021 MDMin: 150 23:04:30 -326.956378 0.0025 MDMin: 151 23:04:31 -326.956380 0.0014 MDMin: 152 23:04:31 -326.956381 0.0014 MDMin: 153 23:04:32 -326.956384 0.0019 MDMin: 154 23:04:32 -326.956386 0.0026 MDMin: 155 23:04:32 -326.956388 0.0017 MDMin: 156 23:04:33 -326.956389 0.0014 MDMin: 157 23:04:33 -326.956391 0.0017 MDMin: 158 23:04:34 -326.956393 0.0023 MDMin: 159 23:04:34 -326.956394 0.0020 MDMin: 160 23:04:34 -326.956396 0.0014 MDMin: 161 23:04:35 -326.956397 0.0014 MDMin: 162 23:04:35 -326.956399 0.0022 MDMin: 163 23:04:35 -326.956400 0.0024 MDMin: 164 23:04:36 -326.956402 0.0017 MDMin: 165 23:04:36 -326.956402 0.0018 MDMin: 166 23:04:36 -326.956404 0.0024 MDMin: 167 23:04:36 -326.956405 0.0025 MDMin: 168 23:04:37 -326.956406 0.0016 MDMin: 169 23:04:37 -326.956406 0.0017 MDMin: 170 23:04:37 -326.956408 0.0019 MDMin: 171 23:04:37 -326.956409 0.0023 MDMin: 172 23:04:38 -326.956410 0.0015 MDMin: 173 23:04:38 -326.956410 0.0015 MDMin: 174 23:04:38 -326.956411 0.0016 MDMin: 175 23:04:39 -326.956412 0.0021 MDMin: 176 23:04:39 -326.956413 0.0014 MDMin: 177 23:04:39 -326.956414 0.0014 MDMin: 178 23:04:39 -326.956414 0.0014 MDMin: 179 23:04:40 -326.956415 0.0019 MDMin: 180 23:04:40 -326.956416 0.0015 MDMin: 181 23:04:40 -326.956416 0.0014 MDMin: 182 23:04:40 -326.956417 0.0014 MDMin: 183 23:04:41 -326.956418 0.0016 MDMin: 184 23:04:41 -326.956418 0.0015 MDMin: 185 23:04:41 -326.956419 0.0013 MDMin: 186 23:04:42 -326.956419 0.0014 MDMin: 187 23:04:42 -326.956420 0.0014 MDMin: 188 23:04:42 -326.956420 0.0014 MDMin: 189 23:04:42 -326.956421 0.0013 MDMin: 190 23:04:43 -326.956421 0.0014 MDMin: 191 23:04:43 -326.956422 0.0014 MDMin: 192 23:04:43 -326.956422 0.0014 MDMin: 193 23:04:43 -326.956422 0.0014 MDMin: 194 23:04:44 -326.956422 0.0014 MDMin: 195 23:04:44 -326.956423 0.0014 MDMin: 196 23:04:44 -326.956423 0.0014 MDMin: 197 23:04:44 -326.956424 0.0011 MDMin: 198 23:04:45 -326.956423 0.0015 MDMin: 199 23:04:45 -326.956424 0.0011 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 326.953350 Iterations: 15 Function evaluations: 30 Formation Energy: 0.604284044215 Migration Energy: 0.955444294729 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 23:04:52 -566.115301 2.7033 MDMin: 1 23:04:52 -566.576442 1.5244 MDMin: 2 23:04:53 -566.896007 0.4351 MDMin: 3 23:04:53 -566.962075 0.1846 MDMin: 4 23:04:54 -567.001937 0.1348 MDMin: 5 23:04:54 -567.018215 0.1455 MDMin: 6 23:04:55 -567.031440 0.0881 MDMin: 7 23:04:55 -567.035450 0.0523 MDMin: 8 23:04:56 -567.040372 0.0439 MDMin: 9 23:04:56 -567.046434 0.0446 MDMin: 10 23:04:57 -567.051406 0.1051 MDMin: 11 23:04:57 -567.052897 0.0729 MDMin: 12 23:04:58 -567.053406 0.0308 MDMin: 13 23:04:58 -567.054788 0.0345 MDMin: 14 23:04:59 -567.056266 0.0567 MDMin: 15 23:04:59 -567.057066 0.0613 MDMin: 16 23:04:59 -567.057568 0.0221 MDMin: 17 23:05:00 -567.058390 0.0247 MDMin: 18 23:05:00 -567.059413 0.0529 MDMin: 19 23:05:01 -567.060013 0.0562 MDMin: 20 23:05:01 -567.060289 0.0166 MDMin: 21 23:05:02 -567.060871 0.0199 MDMin: 22 23:05:02 -567.061668 0.0387 MDMin: 23 23:05:03 -567.062202 0.0679 MDMin: 24 23:05:03 -567.062375 0.0116 MDMin: 25 23:05:04 -567.062811 0.0117 MDMin: 26 23:05:04 -567.063451 0.0178 MDMin: 27 23:05:05 -567.064083 0.0513 MDMin: 28 23:05:05 -567.064265 0.0315 MDMin: 29 23:05:06 -567.064364 0.0087 MDMin: 30 23:05:06 -567.064634 0.0107 MDMin: 31 23:05:07 -567.065031 0.0216 MDMin: 32 23:05:07 -567.065360 0.0465 MDMin: 33 23:05:08 -567.065458 0.0108 MDMin: 34 23:05:08 -567.065612 0.0100 MDMin: 35 23:05:09 -567.065843 0.0173 MDMin: 36 23:05:09 -567.066040 0.0301 MDMin: 37 23:05:09 -567.066127 0.0095 MDMin: 38 23:05:10 -567.066238 0.0094 MDMin: 39 23:05:10 -567.066410 0.0129 MDMin: 40 23:05:11 -567.066567 0.0248 MDMin: 41 23:05:11 -567.066646 0.0103 MDMin: 42 23:05:12 -567.066725 0.0082 MDMin: 43 23:05:12 -567.066854 0.0100 MDMin: 44 23:05:13 -567.066986 0.0194 MDMin: 45 23:05:13 -567.067064 0.0118 MDMin: 46 23:05:13 -567.067119 0.0062 MDMin: 47 23:05:14 -567.067218 0.0068 MDMin: 48 23:05:14 -567.067339 0.0143 MDMin: 49 23:05:15 -567.067423 0.0141 MDMin: 50 23:05:15 -567.067462 0.0041 MDMin: 51 23:05:16 -567.067543 0.0047 MDMin: 52 23:05:16 -567.067661 0.0083 MDMin: 53 23:05:17 -567.067769 0.0165 MDMin: 54 23:05:17 -567.067805 0.0046 MDMin: 55 23:05:18 -567.067856 0.0046 MDMin: 56 23:05:18 -567.067939 0.0062 MDMin: 57 23:05:19 -567.068023 0.0128 MDMin: 58 23:05:19 -567.068063 0.0065 MDMin: 59 23:05:20 -567.068095 0.0040 MDMin: 60 23:05:20 -567.068154 0.0044 MDMin: 61 23:05:21 -567.068232 0.0091 MDMin: 62 23:05:21 -567.068286 0.0108 MDMin: 63 23:05:22 -567.068308 0.0027 MDMin: 64 23:05:22 -567.068358 0.0027 MDMin: 65 23:05:23 -567.068437 0.0041 MDMin: 66 23:05:23 -567.068527 0.0106 MDMin: 67 23:05:24 -567.068567 0.0113 MDMin: 68 23:05:24 -567.068581 0.0039 MDMin: 69 23:05:25 -567.068624 0.0049 MDMin: 70 23:05:25 -567.068675 0.0087 MDMin: 71 23:05:26 -567.068702 0.0063 MDMin: 72 23:05:26 -567.068723 0.0033 MDMin: 73 23:05:27 -567.068759 0.0037 MDMin: 74 23:05:27 -567.068808 0.0068 MDMin: 75 23:05:28 -567.068842 0.0085 MDMin: 76 23:05:28 -567.068858 0.0026 MDMin: 77 23:05:29 -567.068889 0.0026 MDMin: 78 23:05:29 -567.068937 0.0048 MDMin: 79 23:05:30 -567.068981 0.0096 MDMin: 80 23:05:30 -567.068998 0.0035 MDMin: 81 23:05:31 -567.069017 0.0026 MDMin: 82 23:05:32 -567.069051 0.0039 MDMin: 83 23:05:32 -567.069088 0.0069 MDMin: 84 23:05:33 -567.069109 0.0053 MDMin: 85 23:05:33 -567.069122 0.0021 MDMin: 86 23:05:33 -567.069148 0.0027 MDMin: 87 23:05:34 -567.069186 0.0045 MDMin: 88 23:05:34 -567.069216 0.0077 MDMin: 89 23:05:35 -567.069228 0.0020 MDMin: 90 23:05:35 -567.069249 0.0023 MDMin: 91 23:05:36 -567.069282 0.0034 MDMin: 92 23:05:36 -567.069314 0.0072 MDMin: 93 23:05:37 -567.069328 0.0032 MDMin: 94 23:05:37 -567.069339 0.0022 MDMin: 95 23:05:38 -567.069362 0.0025 MDMin: 96 23:05:38 -567.069390 0.0049 MDMin: 97 23:05:39 -567.069410 0.0057 MDMin: 98 23:05:39 -567.069418 0.0016 MDMin: 99 23:05:40 -567.069437 0.0016 MDMin: 100 23:05:40 -567.069467 0.0024 MDMin: 101 23:05:40 -567.069499 0.0059 MDMin: 102 23:05:41 -567.069516 0.0055 MDMin: 103 23:05:41 -567.069522 0.0021 MDMin: 104 23:05:42 -567.069539 0.0026 MDMin: 105 23:05:42 -567.069560 0.0044 MDMin: 106 23:05:43 -567.069572 0.0042 MDMin: 107 23:05:43 -567.069580 0.0017 MDMin: 108 23:05:44 -567.069595 0.0019 MDMin: 109 23:05:44 -567.069615 0.0033 MDMin: 110 23:05:44 -567.069633 0.0056 MDMin: 111 23:05:45 -567.069641 0.0017 MDMin: 112 23:05:45 -567.069652 0.0017 MDMin: 113 23:05:46 -567.069670 0.0028 MDMin: 114 23:05:46 -567.069687 0.0049 MDMin: 115 23:05:47 -567.069695 0.0024 MDMin: 116 23:05:47 -567.069703 0.0017 MDMin: 117 23:05:47 -567.069716 0.0023 MDMin: 118 23:05:48 -567.069732 0.0037 MDMin: 119 23:05:48 -567.069741 0.0037 MDMin: 120 23:05:49 -567.069747 0.0014 MDMin: 121 23:05:49 -567.069758 0.0016 MDMin: 122 23:05:49 -567.069774 0.0027 MDMin: 123 23:05:50 -567.069787 0.0050 MDMin: 124 23:05:50 -567.069793 0.0016 MDMin: 125 23:05:51 -567.069801 0.0016 MDMin: 126 23:05:51 -567.069814 0.0025 MDMin: 127 23:05:52 -567.069827 0.0044 MDMin: 128 23:05:52 -567.069832 0.0024 MDMin: 129 23:05:52 -567.069838 0.0016 MDMin: 130 23:05:53 -567.069848 0.0021 MDMin: 131 23:05:53 -567.069859 0.0036 MDMin: 132 23:05:54 -567.069866 0.0037 MDMin: 133 23:05:54 -567.069871 0.0013 MDMin: 134 23:05:54 -567.069878 0.0015 MDMin: 135 23:05:55 -567.069890 0.0026 MDMin: 136 23:05:55 -567.069900 0.0051 MDMin: 137 23:05:55 -567.069904 0.0014 MDMin: 138 23:05:56 -567.069910 0.0015 MDMin: 139 23:05:56 -567.069920 0.0023 MDMin: 140 23:05:57 -567.069929 0.0046 MDMin: 141 23:05:57 -567.069933 0.0019 MDMin: 142 23:05:57 -567.069938 0.0015 MDMin: 143 23:05:58 -567.069945 0.0020 MDMin: 144 23:05:58 -567.069953 0.0037 MDMin: 145 23:05:59 -567.069958 0.0028 MDMin: 146 23:05:59 -567.069961 0.0013 MDMin: 147 23:05:59 -567.069967 0.0014 MDMin: 148 23:06:00 -567.069975 0.0029 MDMin: 149 23:06:00 -567.069981 0.0038 MDMin: 150 23:06:00 -567.069984 0.0011 MDMin: 151 23:06:01 -567.069989 0.0015 MDMin: 152 23:06:01 -567.069996 0.0022 MDMin: 153 23:06:02 -567.070003 0.0041 MDMin: 154 23:06:02 -567.070006 0.0013 MDMin: 155 23:06:02 -567.070010 0.0015 MDMin: 156 23:06:03 -567.070016 0.0019 MDMin: 157 23:06:04 -567.070022 0.0034 MDMin: 158 23:06:04 -567.070025 0.0018 MDMin: 159 23:06:04 -567.070028 0.0014 MDMin: 160 23:06:05 -567.070032 0.0015 MDMin: 161 23:06:05 -567.070038 0.0026 MDMin: 162 23:06:06 -567.070042 0.0024 MDMin: 163 23:06:06 -567.070044 0.0013 MDMin: 164 23:06:06 -567.070047 0.0014 MDMin: 165 23:06:07 -567.070053 0.0020 MDMin: 166 23:06:07 -567.070057 0.0029 MDMin: 167 23:06:08 -567.070060 0.0011 MDMin: 168 23:06:08 -567.070063 0.0015 MDMin: 169 23:06:08 -567.070068 0.0017 MDMin: 170 23:06:09 -567.070072 0.0027 MDMin: 171 23:06:09 -567.070074 0.0012 MDMin: 172 23:06:10 -567.070076 0.0014 MDMin: 173 23:06:10 -567.070080 0.0015 MDMin: 174 23:06:11 -567.070084 0.0022 MDMin: 175 23:06:11 -567.070087 0.0015 MDMin: 176 23:06:11 -567.070089 0.0014 MDMin: 177 23:06:12 -567.070092 0.0014 MDMin: 178 23:06:12 -567.070095 0.0018 MDMin: 179 23:06:13 -567.070098 0.0019 MDMin: 180 23:06:13 -567.070100 0.0013 MDMin: 181 23:06:14 -567.070102 0.0014 MDMin: 182 23:06:14 -567.070105 0.0016 MDMin: 183 23:06:15 -567.070108 0.0022 MDMin: 184 23:06:15 -567.070110 0.0011 MDMin: 185 23:06:15 -567.070112 0.0015 MDMin: 186 23:06:16 -567.070115 0.0015 MDMin: 187 23:06:16 -567.070118 0.0020 MDMin: 188 23:06:16 -567.070119 0.0012 MDMin: 189 23:06:17 -567.070121 0.0014 MDMin: 190 23:06:17 -567.070123 0.0015 MDMin: 191 23:06:18 -567.070126 0.0018 MDMin: 192 23:06:18 -567.070128 0.0012 MDMin: 193 23:06:18 -567.070129 0.0014 MDMin: 194 23:06:19 -567.070131 0.0014 MDMin: 195 23:06:19 -567.070133 0.0017 MDMin: 196 23:06:19 -567.070135 0.0014 MDMin: 197 23:06:20 -567.070136 0.0013 MDMin: 198 23:06:20 -567.070138 0.0014 MDMin: 199 23:06:21 -567.070140 0.0015 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 567.067082 Iterations: 15 Function evaluations: 30 Formation Energy: 0.597405662494 Migration Energy: 0.966583676443 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 23:06:27 -901.217292 2.7173 MDMin: 1 23:06:27 -901.682888 1.5296 MDMin: 2 23:06:28 -902.003671 0.4340 MDMin: 3 23:06:28 -902.069571 0.1878 MDMin: 4 23:06:29 -902.110293 0.1379 MDMin: 5 23:06:30 -902.127939 0.1407 MDMin: 6 23:06:30 -902.139392 0.0973 MDMin: 7 23:06:31 -902.143216 0.0521 MDMin: 8 23:06:31 -902.147701 0.0498 MDMin: 9 23:06:32 -902.152702 0.0571 MDMin: 10 23:06:33 -902.154126 0.0827 MDMin: 11 23:06:33 -902.158159 0.0270 MDMin: 12 23:06:34 -902.160010 0.0278 MDMin: 13 23:06:34 -902.162240 0.0557 MDMin: 14 23:06:35 -902.163617 0.0981 MDMin: 15 23:06:36 -902.164005 0.0219 MDMin: 16 23:06:36 -902.165038 0.0268 MDMin: 17 23:06:37 -902.166169 0.0478 MDMin: 18 23:06:37 -902.166759 0.0417 MDMin: 19 23:06:38 -902.167105 0.0147 MDMin: 20 23:06:38 -902.167733 0.0162 MDMin: 21 23:06:39 -902.168572 0.0325 MDMin: 22 23:06:40 -902.169156 0.0558 MDMin: 23 23:06:40 -902.169350 0.0122 MDMin: 24 23:06:41 -902.169793 0.0135 MDMin: 25 23:06:41 -902.170402 0.0286 MDMin: 26 23:06:42 -902.170868 0.0593 MDMin: 27 23:06:43 -902.171007 0.0087 MDMin: 28 23:06:43 -902.171316 0.0082 MDMin: 29 23:06:44 -902.171770 0.0106 MDMin: 30 23:06:44 -902.172215 0.0280 MDMin: 31 23:06:45 -902.172354 0.0131 MDMin: 32 23:06:46 -902.172461 0.0071 MDMin: 33 23:06:46 -902.172688 0.0071 MDMin: 34 23:06:47 -902.173013 0.0112 MDMin: 35 23:06:47 -902.173311 0.0319 MDMin: 36 23:06:48 -902.173400 0.0083 MDMin: 37 23:06:49 -902.173504 0.0061 MDMin: 38 23:06:49 -902.173671 0.0079 MDMin: 39 23:06:50 -902.173883 0.0182 MDMin: 40 23:06:50 -902.173996 0.0191 MDMin: 41 23:06:51 -902.174048 0.0052 MDMin: 42 23:06:52 -902.174172 0.0050 MDMin: 43 23:06:52 -902.174359 0.0051 MDMin: 44 23:06:53 -902.174579 0.0170 MDMin: 45 23:06:53 -902.174682 0.0237 MDMin: 46 23:06:54 -902.174711 0.0074 MDMin: 47 23:06:54 -902.174805 0.0121 MDMin: 48 23:06:55 -902.174880 0.0121 MDMin: 49 23:06:56 -902.174925 0.0059 MDMin: 50 23:06:56 -902.174993 0.0058 MDMin: 51 23:06:57 -902.175080 0.0100 MDMin: 52 23:06:57 -902.175149 0.0122 MDMin: 53 23:06:58 -902.175187 0.0051 MDMin: 54 23:06:59 -902.175240 0.0050 MDMin: 55 23:06:59 -902.175317 0.0084 MDMin: 56 23:07:00 -902.175380 0.0130 MDMin: 57 23:07:00 -902.175414 0.0054 MDMin: 58 23:07:01 -902.175456 0.0050 MDMin: 59 23:07:02 -902.175518 0.0078 MDMin: 60 23:07:02 -902.175575 0.0128 MDMin: 61 23:07:03 -902.175605 0.0061 MDMin: 62 23:07:03 -902.175638 0.0048 MDMin: 63 23:07:04 -902.175688 0.0067 MDMin: 64 23:07:05 -902.175738 0.0112 MDMin: 65 23:07:05 -902.175768 0.0072 MDMin: 66 23:07:06 -902.175794 0.0043 MDMin: 67 23:07:06 -902.175834 0.0052 MDMin: 68 23:07:07 -902.175880 0.0091 MDMin: 69 23:07:07 -902.175912 0.0083 MDMin: 70 23:07:08 -902.175932 0.0034 MDMin: 71 23:07:09 -902.175965 0.0038 MDMin: 72 23:07:09 -902.176010 0.0070 MDMin: 73 23:07:10 -902.176046 0.0093 MDMin: 74 23:07:10 -902.176063 0.0027 MDMin: 75 23:07:11 -902.176090 0.0032 MDMin: 76 23:07:12 -902.176132 0.0053 MDMin: 77 23:07:12 -902.176169 0.0097 MDMin: 78 23:07:13 -902.176186 0.0032 MDMin: 79 23:07:13 -902.176207 0.0032 MDMin: 80 23:07:14 -902.176240 0.0044 MDMin: 81 23:07:14 -902.176273 0.0084 MDMin: 82 23:07:15 -902.176291 0.0044 MDMin: 83 23:07:16 -902.176307 0.0030 MDMin: 84 23:07:16 -902.176333 0.0034 MDMin: 85 23:07:17 -902.176364 0.0068 MDMin: 86 23:07:18 -902.176385 0.0063 MDMin: 87 23:07:18 -902.176397 0.0023 MDMin: 88 23:07:19 -902.176419 0.0024 MDMin: 89 23:07:19 -902.176449 0.0051 MDMin: 90 23:07:20 -902.176477 0.0080 MDMin: 91 23:07:21 -902.176488 0.0025 MDMin: 92 23:07:21 -902.176505 0.0023 MDMin: 93 23:07:22 -902.176531 0.0041 MDMin: 94 23:07:22 -902.176557 0.0069 MDMin: 95 23:07:23 -902.176569 0.0036 MDMin: 96 23:07:23 -902.176581 0.0022 MDMin: 97 23:07:24 -902.176601 0.0029 MDMin: 98 23:07:25 -902.176625 0.0052 MDMin: 99 23:07:25 -902.176641 0.0050 MDMin: 100 23:07:26 -902.176649 0.0017 MDMin: 101 23:07:26 -902.176666 0.0020 MDMin: 102 23:07:27 -902.176689 0.0033 MDMin: 103 23:07:28 -902.176710 0.0064 MDMin: 104 23:07:28 -902.176719 0.0024 MDMin: 105 23:07:29 -902.176730 0.0024 MDMin: 106 23:07:29 -902.176749 0.0044 MDMin: 107 23:07:30 -902.176765 0.0075 MDMin: 108 23:07:30 -902.176774 0.0031 MDMin: 109 23:07:31 -902.176783 0.0024 MDMin: 110 23:07:32 -902.176799 0.0037 MDMin: 111 23:07:32 -902.176813 0.0060 MDMin: 112 23:07:33 -902.176823 0.0035 MDMin: 113 23:07:33 -902.176830 0.0022 MDMin: 114 23:07:34 -902.176843 0.0029 MDMin: 115 23:07:35 -902.176858 0.0049 MDMin: 116 23:07:35 -902.176868 0.0042 MDMin: 117 23:07:36 -902.176874 0.0019 MDMin: 118 23:07:36 -902.176886 0.0022 MDMin: 119 23:07:37 -902.176900 0.0039 MDMin: 120 23:07:38 -902.176912 0.0047 MDMin: 121 23:07:38 -902.176918 0.0016 MDMin: 122 23:07:39 -902.176927 0.0018 MDMin: 123 23:07:39 -902.176941 0.0032 MDMin: 124 23:07:40 -902.176953 0.0052 MDMin: 125 23:07:41 -902.176960 0.0018 MDMin: 126 23:07:41 -902.176967 0.0018 MDMin: 127 23:07:42 -902.176980 0.0028 MDMin: 128 23:07:42 -902.176991 0.0048 MDMin: 129 23:07:43 -902.176998 0.0024 MDMin: 130 23:07:44 -902.177004 0.0018 MDMin: 131 23:07:44 -902.177014 0.0024 MDMin: 132 23:07:45 -902.177025 0.0041 MDMin: 133 23:07:45 -902.177033 0.0031 MDMin: 134 23:07:46 -902.177038 0.0016 MDMin: 135 23:07:46 -902.177046 0.0019 MDMin: 136 23:07:47 -902.177057 0.0035 MDMin: 137 23:07:48 -902.177065 0.0039 MDMin: 138 23:07:48 -902.177070 0.0015 MDMin: 139 23:07:49 -902.177077 0.0016 MDMin: 140 23:07:49 -902.177088 0.0030 MDMin: 141 23:07:50 -902.177097 0.0044 MDMin: 142 23:07:51 -902.177101 0.0016 MDMin: 143 23:07:51 -902.177107 0.0015 MDMin: 144 23:07:52 -902.177117 0.0026 MDMin: 145 23:07:52 -902.177125 0.0041 MDMin: 146 23:07:53 -902.177130 0.0021 MDMin: 147 23:07:54 -902.177135 0.0016 MDMin: 148 23:07:54 -902.177142 0.0023 MDMin: 149 23:07:55 -902.177150 0.0036 MDMin: 150 23:07:55 -902.177156 0.0028 MDMin: 151 23:07:56 -902.177160 0.0015 MDMin: 152 23:07:56 -902.177166 0.0019 MDMin: 153 23:07:57 -902.177174 0.0031 MDMin: 154 23:07:58 -902.177180 0.0034 MDMin: 155 23:07:58 -902.177184 0.0014 MDMin: 156 23:07:59 -902.177189 0.0015 MDMin: 157 23:07:59 -902.177196 0.0026 MDMin: 158 23:08:00 -902.177203 0.0038 MDMin: 159 23:08:01 -902.177207 0.0014 MDMin: 160 23:08:01 -902.177211 0.0014 MDMin: 161 23:08:02 -902.177218 0.0023 MDMin: 162 23:08:02 -902.177224 0.0036 MDMin: 163 23:08:03 -902.177228 0.0018 MDMin: 164 23:08:04 -902.177232 0.0014 MDMin: 165 23:08:04 -902.177238 0.0020 MDMin: 166 23:08:05 -902.177243 0.0031 MDMin: 167 23:08:05 -902.177247 0.0022 MDMin: 168 23:08:06 -902.177250 0.0014 MDMin: 169 23:08:06 -902.177255 0.0017 MDMin: 170 23:08:07 -902.177261 0.0027 MDMin: 171 23:08:08 -902.177266 0.0026 MDMin: 172 23:08:08 -902.177268 0.0013 MDMin: 173 23:08:09 -902.177272 0.0014 MDMin: 174 23:08:09 -902.177278 0.0023 MDMin: 175 23:08:10 -902.177283 0.0029 MDMin: 176 23:08:11 -902.177285 0.0013 MDMin: 177 23:08:11 -902.177289 0.0014 MDMin: 178 23:08:12 -902.177294 0.0021 MDMin: 179 23:08:13 -902.177298 0.0029 MDMin: 180 23:08:13 -902.177301 0.0016 MDMin: 181 23:08:14 -902.177304 0.0014 MDMin: 182 23:08:14 -902.177308 0.0018 MDMin: 183 23:08:15 -902.177313 0.0027 MDMin: 184 23:08:15 -902.177316 0.0019 MDMin: 185 23:08:16 -902.177318 0.0013 MDMin: 186 23:08:17 -902.177322 0.0016 MDMin: 187 23:08:17 -902.177326 0.0025 MDMin: 188 23:08:18 -902.177329 0.0023 MDMin: 189 23:08:18 -902.177331 0.0013 MDMin: 190 23:08:19 -902.177334 0.0014 MDMin: 191 23:08:20 -902.177338 0.0022 MDMin: 192 23:08:20 -902.177342 0.0025 MDMin: 193 23:08:21 -902.177343 0.0013 MDMin: 194 23:08:21 -902.177346 0.0014 MDMin: 195 23:08:22 -902.177350 0.0020 MDMin: 196 23:08:22 -902.177353 0.0025 MDMin: 197 23:08:23 -902.177355 0.0014 MDMin: 198 23:08:24 -902.177357 0.0014 MDMin: 199 23:08:24 -902.177360 0.0017 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 902.174307 Iterations: 15 Function evaluations: 30 Formation Energy: 0.593694187436 Migration Energy: 0.972796406308 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 0.9554442947287498, 0.6042840442149782] [6, 0.9665836764429514, 0.5974056624939976] [7, 0.9727964063082482, 0.5936941874357444] [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: [0.9554442947287498, 0.9665836764429514] Fitting Results: (array([ 0.98188502, -3.30509128]), 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: [0.9665836764429514, 0.9727964063082482] Fitting Results: (array([ 0.98336294, -3.62432071]), 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: [0.9554442947287498, 0.9665836764429514, 0.9727964063082482] Fitting Results: (array([ 0.98254757, -3.39775209]), array([8.47193461e-08]), 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: [0.6042840442149782, 0.5974056624939976] Fitting Results: (array([0.58795734, 2.04083853]), 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: [0.5974056624939976, 0.5936941874357444] Fitting Results: (array([0.58738176, 2.1651635 ]), 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: [0.6042840442149782, 0.5974056624939976, 0.5936941874357444] Fitting Results: (array([0.58769931, 2.07692559]), array([1.2849713e-08]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [0.9833629389925325, 0.0008154671743771706] Vacancy Formation Energy: [0.5873817574154083, 0.00031767444091392445] FIRE Uncertainty: 8.95929156286e-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" 0.9833629389925325 "source-unit" "eV" "source-std-uncert-value" 0.0008154671743771706 } "host-missing-atom-start" { "source-value" 1 } "host-missing-atom-end" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } } { "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" 0.5873817574154083 "source-unit" "eV" "source-std-uncert-value" 0.00031767444091392445 } "host-removed-atom" { "source-value" 1 } "host-cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "host-short-name" { "source-value" [ "hcp" ] } "host-a" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "host-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } "reservoir-cohesive-potential-energy" { "source-value" -2.6386592628547207 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "hcp" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.81055854257 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.81055854257 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.7178366788299995 "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" [ "Zn" ] } } ]