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 MEAM_LAMMPS_MooreBeelerDeo_2015_UZr__MO_453094726678_001 hcp [3.139419010601705, 5.126649776511593] 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 10:51:42 -1532.470015 2.1769 MDMin: 1 10:51:42 -1532.831832 1.6431 MDMin: 2 10:51:43 -1533.367962 0.6416 MDMin: 3 10:51:44 -1533.576235 1.0985 MDMin: 4 10:51:44 -1533.616700 0.6476 MDMin: 5 10:51:45 -1533.632594 0.2743 MDMin: 6 10:51:46 -1533.655193 0.2666 MDMin: 7 10:51:46 -1533.671119 0.8310 MDMin: 8 10:51:47 -1533.674618 0.1887 MDMin: 9 10:51:48 -1533.678369 0.1296 MDMin: 10 10:51:48 -1533.685091 0.4622 MDMin: 11 10:51:49 -1533.689138 0.2239 MDMin: 12 10:51:50 -1533.691551 0.1527 MDMin: 13 10:51:50 -1533.695958 0.0959 MDMin: 14 10:51:51 -1533.700406 0.1209 MDMin: 15 10:51:51 -1533.704098 0.3496 MDMin: 16 10:51:52 -1533.705397 0.1237 MDMin: 17 10:51:52 -1533.706400 0.0898 MDMin: 18 10:51:53 -1533.708407 0.0514 MDMin: 19 10:51:54 -1533.710884 0.0770 MDMin: 20 10:51:54 -1533.713163 0.5006 MDMin: 21 10:51:54 -1533.713702 0.1216 MDMin: 22 10:51:55 -1533.714014 0.0822 MDMin: 23 10:51:56 -1533.714955 0.0616 MDMin: 24 10:51:56 -1533.716248 0.0833 MDMin: 25 10:51:56 -1533.717346 0.0908 MDMin: 26 10:51:57 -1533.718166 0.0816 MDMin: 27 10:51:57 -1533.719023 0.2357 MDMin: 28 10:51:58 -1533.719422 0.0940 MDMin: 29 10:51:58 -1533.719713 0.0508 MDMin: 30 10:51:58 -1533.720379 0.0303 MDMin: 31 10:51:58 -1533.721280 0.0589 MDMin: 32 10:51:58 -1533.722215 0.1548 MDMin: 33 10:51:58 -1533.722632 0.1166 MDMin: 34 10:51:59 -1533.722856 0.0456 MDMin: 35 10:51:59 -1533.723295 0.0354 MDMin: 36 10:51:59 -1533.723852 0.1165 MDMin: 37 10:51:59 -1533.724232 0.0833 MDMin: 38 10:51:59 -1533.724458 0.0402 MDMin: 39 10:51:59 -1533.724866 0.0208 MDMin: 40 10:52:00 -1533.725416 0.1715 MDMin: 41 10:52:00 -1533.725660 0.1012 MDMin: 42 10:52:01 -1533.725744 0.0649 MDMin: 43 10:52:01 -1533.726007 0.0489 MDMin: 44 10:52:01 -1533.726338 0.0596 MDMin: 45 10:52:02 -1533.726646 0.1806 MDMin: 46 10:52:02 -1533.726779 0.0628 MDMin: 47 10:52:03 -1533.726872 0.0317 MDMin: 48 10:52:03 -1533.727104 0.0210 MDMin: 49 10:52:04 -1533.727444 0.0712 MDMin: 50 10:52:04 -1533.727720 0.0453 MDMin: 51 10:52:05 -1533.727911 0.0247 MDMin: 52 10:52:05 -1533.728207 0.0594 MDMin: 53 10:52:05 -1533.728441 0.0702 MDMin: 54 10:52:06 -1533.728568 0.0357 MDMin: 55 10:52:06 -1533.728748 0.0337 MDMin: 56 10:52:07 -1533.728963 0.1313 MDMin: 57 10:52:08 -1533.729060 0.0629 MDMin: 58 10:52:08 -1533.729114 0.0313 MDMin: 59 10:52:09 -1533.729258 0.0249 MDMin: 60 10:52:09 -1533.729467 0.0375 MDMin: 61 10:52:10 -1533.729645 0.0469 MDMin: 62 10:52:11 -1533.729775 0.0389 MDMin: 63 10:52:11 -1533.729911 0.0898 MDMin: 64 10:52:12 -1533.729991 0.0484 MDMin: 65 10:52:12 -1533.730056 0.0187 MDMin: 66 10:52:13 -1533.730188 0.0102 MDMin: 67 10:52:13 -1533.730369 0.0169 MDMin: 68 10:52:13 -1533.730582 0.1333 MDMin: 69 10:52:14 -1533.730652 0.0623 MDMin: 70 10:52:15 -1533.730681 0.0378 MDMin: 71 10:52:15 -1533.730771 0.0268 MDMin: 72 10:52:15 -1533.730899 0.0347 MDMin: 73 10:52:16 -1533.731021 0.1135 MDMin: 74 10:52:16 -1533.731073 0.0512 MDMin: 75 10:52:17 -1533.731102 0.0264 MDMin: 76 10:52:18 -1533.731184 0.0204 MDMin: 77 10:52:18 -1533.731304 0.0579 MDMin: 78 10:52:18 -1533.731389 0.0295 MDMin: 79 10:52:19 -1533.731452 0.0186 MDMin: 80 10:52:19 -1533.731560 0.0574 MDMin: 81 10:52:20 -1533.731637 0.0540 MDMin: 82 10:52:20 -1533.731682 0.0208 MDMin: 83 10:52:21 -1533.731761 0.0228 MDMin: 84 10:52:22 -1533.731862 0.1174 MDMin: 85 10:52:22 -1533.731909 0.0724 MDMin: 86 10:52:23 -1533.731928 0.0412 MDMin: 87 10:52:23 -1533.731987 0.0337 MDMin: 88 10:52:24 -1533.732064 0.0680 MDMin: 89 10:52:24 -1533.732115 0.0810 MDMin: 90 10:52:25 -1533.732144 0.0329 MDMin: 91 10:52:25 -1533.732186 0.0199 MDMin: 92 10:52:25 -1533.732257 0.0553 MDMin: 93 10:52:26 -1533.732307 0.0416 MDMin: 94 10:52:26 -1533.732340 0.0184 MDMin: 95 10:52:26 -1533.732403 0.0448 MDMin: 96 10:52:27 -1533.732456 0.0409 MDMin: 97 10:52:27 -1533.732497 0.0287 MDMin: 98 10:52:28 -1533.732548 0.0283 MDMin: 99 10:52:28 -1533.732600 0.0422 MDMin: 100 10:52:28 -1533.732636 0.0367 MDMin: 101 10:52:29 -1533.732663 0.0332 MDMin: 102 10:52:30 -1533.732700 0.0368 MDMin: 103 10:52:30 -1533.732735 0.0291 MDMin: 104 10:52:30 -1533.732775 0.0363 MDMin: 105 10:52:31 -1533.732806 0.0730 MDMin: 106 10:52:31 -1533.732828 0.0371 MDMin: 107 10:52:32 -1533.732851 0.0163 MDMin: 108 10:52:32 -1533.732894 0.0394 MDMin: 109 10:52:33 -1533.732935 0.0269 MDMin: 110 10:52:33 -1533.732966 0.0338 MDMin: 111 10:52:34 -1533.733001 0.0416 MDMin: 112 10:52:34 -1533.733024 0.0214 MDMin: 113 10:52:34 -1533.733054 0.0288 MDMin: 114 10:52:35 -1533.733082 0.0333 MDMin: 115 10:52:35 -1533.733106 0.0211 MDMin: 116 10:52:36 -1533.733139 0.0225 MDMin: 117 10:52:36 -1533.733175 0.0931 MDMin: 118 10:52:37 -1533.733191 0.0443 MDMin: 119 10:52:37 -1533.733201 0.0232 MDMin: 120 10:52:38 -1533.733227 0.0186 MDMin: 121 10:52:38 -1533.733261 0.0850 MDMin: 122 10:52:39 -1533.733277 0.0445 MDMin: 123 10:52:39 -1533.733286 0.0240 MDMin: 124 10:52:40 -1533.733309 0.0642 MDMin: 125 10:52:40 -1533.733328 0.0426 MDMin: 126 10:52:41 -1533.733339 0.0219 MDMin: 127 10:52:41 -1533.733361 0.0599 MDMin: 128 10:52:42 -1533.733378 0.0400 MDMin: 129 10:52:42 -1533.733389 0.0261 MDMin: 130 10:52:43 -1533.733409 0.0287 MDMin: 131 10:52:43 -1533.733428 0.0205 MDMin: 132 10:52:43 -1533.733446 0.0438 MDMin: 133 10:52:43 -1533.733459 0.0304 MDMin: 134 10:52:43 -1533.733470 0.0196 MDMin: 135 10:52:43 -1533.733488 0.0567 MDMin: 136 10:52:43 -1533.733500 0.0324 MDMin: 137 10:52:44 -1533.733507 0.0194 MDMin: 138 10:52:44 -1533.733527 0.0540 MDMin: 139 10:52:44 -1533.733537 0.0294 MDMin: 140 10:52:44 -1533.733544 0.0183 MDMin: 141 10:52:44 -1533.733563 0.0604 MDMin: 142 10:52:45 -1533.733573 0.0307 MDMin: 143 10:52:45 -1533.733578 0.0198 MDMin: 144 10:52:45 -1533.733595 0.0475 MDMin: 145 10:52:45 -1533.733604 0.0271 MDMin: 146 10:52:45 -1533.733611 0.0175 MDMin: 147 10:52:45 -1533.733628 0.0690 MDMin: 148 10:52:45 -1533.733637 0.0325 MDMin: 149 10:52:45 -1533.733642 0.0207 MDMin: 150 10:52:46 -1533.733658 0.0435 MDMin: 151 10:52:46 -1533.733666 0.0247 MDMin: 152 10:52:46 -1533.733672 0.0167 MDMin: 153 10:52:46 -1533.733688 0.0772 MDMin: 154 10:52:46 -1533.733696 0.0348 MDMin: 155 10:52:46 -1533.733701 0.0217 MDMin: 156 10:52:46 -1533.733715 0.0398 MDMin: 157 10:52:47 -1533.733721 0.0221 MDMin: 158 10:52:47 -1533.733728 0.0091 MDMin: 159 10:52:47 -1533.733743 0.0466 MDMin: 160 10:52:47 -1533.733753 0.0319 MDMin: 161 10:52:47 -1533.733757 0.0214 MDMin: 162 10:52:47 -1533.733769 0.0516 MDMin: 163 10:52:48 -1533.733775 0.0246 MDMin: 164 10:52:48 -1533.733780 0.0179 MDMin: 165 10:52:48 -1533.733792 0.0758 MDMin: 166 10:52:48 -1533.733799 0.0338 MDMin: 167 10:52:48 -1533.733802 0.0216 MDMin: 168 10:52:48 -1533.733814 0.0509 MDMin: 169 10:52:48 -1533.733819 0.0231 MDMin: 170 10:52:48 -1533.733823 0.0180 MDMin: 171 10:52:49 -1533.733834 0.0734 MDMin: 172 10:52:49 -1533.733840 0.0331 MDMin: 173 10:52:49 -1533.733843 0.0216 MDMin: 174 10:52:49 -1533.733854 0.0541 MDMin: 175 10:52:49 -1533.733859 0.0236 MDMin: 176 10:52:49 -1533.733862 0.0184 MDMin: 177 10:52:50 -1533.733872 0.0747 MDMin: 178 10:52:50 -1533.733877 0.0331 MDMin: 179 10:52:50 -1533.733881 0.0218 MDMin: 180 10:52:50 -1533.733891 0.0569 MDMin: 181 10:52:50 -1533.733895 0.0240 MDMin: 182 10:52:50 -1533.733898 0.0187 MDMin: 183 10:52:50 -1533.733907 0.0766 MDMin: 184 10:52:51 -1533.733912 0.0334 MDMin: 185 10:52:51 -1533.733915 0.0220 MDMin: 186 10:52:51 -1533.733924 0.0591 MDMin: 187 10:52:51 -1533.733928 0.0242 MDMin: 188 10:52:51 -1533.733931 0.0190 MDMin: 189 10:52:51 -1533.733939 0.0789 MDMin: 190 10:52:52 -1533.733944 0.0339 MDMin: 191 10:52:52 -1533.733946 0.0224 MDMin: 192 10:52:52 -1533.733955 0.0611 MDMin: 193 10:52:52 -1533.733958 0.0242 MDMin: 194 10:52:52 -1533.733961 0.0192 MDMin: 195 10:52:52 -1533.733968 0.0811 MDMin: 196 10:52:52 -1533.733973 0.0345 MDMin: 197 10:52:53 -1533.733975 0.0228 MDMin: 198 10:52:53 -1533.733983 0.0626 MDMin: 199 10:52:53 -1533.733986 0.0241 MDMin: 200 10:52:53 -1533.733989 0.0194 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1533.729069 Iterations: 15 Function evaluations: 30 Formation Energy: 1.594964394796989 Migration Energy: 1.1821429798860663 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 10:52:55 -2655.527985 2.1968 MDMin: 1 10:52:55 -2655.895534 1.6540 MDMin: 2 10:52:56 -2656.436153 0.6602 MDMin: 3 10:52:56 -2656.640816 1.1232 MDMin: 4 10:52:57 -2656.678229 0.6102 MDMin: 5 10:52:57 -2656.694112 0.2272 MDMin: 6 10:52:58 -2656.715515 0.3830 MDMin: 7 10:52:59 -2656.730221 0.4271 MDMin: 8 10:52:59 -2656.735982 0.1529 MDMin: 9 10:53:00 -2656.741566 0.3905 MDMin: 10 10:53:01 -2656.744988 0.2569 MDMin: 11 10:53:02 -2656.747203 0.1293 MDMin: 12 10:53:02 -2656.751690 0.2243 MDMin: 13 10:53:02 -2656.755009 0.2134 MDMin: 14 10:53:03 -2656.756976 0.0940 MDMin: 15 10:53:03 -2656.760120 0.0974 MDMin: 16 10:53:04 -2656.763333 0.0989 MDMin: 17 10:53:05 -2656.765918 0.1519 MDMin: 18 10:53:06 -2656.767831 0.1976 MDMin: 19 10:53:06 -2656.769030 0.1462 MDMin: 20 10:53:07 -2656.770136 0.2049 MDMin: 21 10:53:07 -2656.771055 0.1087 MDMin: 22 10:53:08 -2656.771870 0.0520 MDMin: 23 10:53:09 -2656.773234 0.0463 MDMin: 24 10:53:09 -2656.774911 0.1053 MDMin: 25 10:53:10 -2656.776382 0.1923 MDMin: 26 10:53:11 -2656.776988 0.0258 MDMin: 27 10:53:11 -2656.777837 0.0919 MDMin: 28 10:53:11 -2656.778761 0.0646 MDMin: 29 10:53:12 -2656.779615 0.0449 MDMin: 30 10:53:13 -2656.780600 0.0960 MDMin: 31 10:53:13 -2656.781343 0.1798 MDMin: 32 10:53:14 -2656.781643 0.0644 MDMin: 33 10:53:14 -2656.782005 0.0483 MDMin: 34 10:53:15 -2656.782513 0.0596 MDMin: 35 10:53:15 -2656.783056 0.1661 MDMin: 36 10:53:16 -2656.783327 0.0819 MDMin: 37 10:53:16 -2656.783516 0.0291 MDMin: 38 10:53:17 -2656.783928 0.0153 MDMin: 39 10:53:17 -2656.784512 0.0500 MDMin: 40 10:53:18 -2656.785117 0.0522 MDMin: 41 10:53:18 -2656.785544 0.0803 MDMin: 42 10:53:19 -2656.785843 0.1171 MDMin: 43 10:53:19 -2656.785990 0.0398 MDMin: 44 10:53:19 -2656.786178 0.0259 MDMin: 45 10:53:20 -2656.786471 0.0339 MDMin: 46 10:53:20 -2656.786831 0.1406 MDMin: 47 10:53:21 -2656.786994 0.0839 MDMin: 48 10:53:21 -2656.787062 0.0448 MDMin: 49 10:53:22 -2656.787263 0.0451 MDMin: 50 10:53:22 -2656.787499 0.0600 MDMin: 51 10:53:23 -2656.787702 0.0927 MDMin: 52 10:53:23 -2656.787814 0.0409 MDMin: 53 10:53:24 -2656.787937 0.0226 MDMin: 54 10:53:24 -2656.788135 0.0261 MDMin: 55 10:53:25 -2656.788379 0.0958 MDMin: 56 10:53:25 -2656.788518 0.0752 MDMin: 57 10:53:26 -2656.788577 0.0286 MDMin: 58 10:53:26 -2656.788732 0.0319 MDMin: 59 10:53:27 -2656.788929 0.0528 MDMin: 60 10:53:28 -2656.789088 0.1026 MDMin: 61 10:53:28 -2656.789156 0.0314 MDMin: 62 10:53:28 -2656.789242 0.0157 MDMin: 63 10:53:29 -2656.789388 0.0170 MDMin: 64 10:53:30 -2656.789584 0.0649 MDMin: 65 10:53:30 -2656.789712 0.0800 MDMin: 66 10:53:31 -2656.789758 0.0243 MDMin: 67 10:53:31 -2656.789878 0.0299 MDMin: 68 10:53:32 -2656.790025 0.0508 MDMin: 69 10:53:32 -2656.790134 0.0795 MDMin: 70 10:53:33 -2656.790184 0.0233 MDMin: 71 10:53:34 -2656.790257 0.0170 MDMin: 72 10:53:34 -2656.790374 0.0220 MDMin: 73 10:53:34 -2656.790513 0.0725 MDMin: 74 10:53:35 -2656.790588 0.0597 MDMin: 75 10:53:36 -2656.790620 0.0206 MDMin: 76 10:53:36 -2656.790707 0.0236 MDMin: 77 10:53:36 -2656.790821 0.0398 MDMin: 78 10:53:37 -2656.790916 0.0793 MDMin: 79 10:53:38 -2656.790956 0.0253 MDMin: 80 10:53:39 -2656.791007 0.0141 MDMin: 81 10:53:39 -2656.791092 0.0164 MDMin: 82 10:53:40 -2656.791204 0.0487 MDMin: 83 10:53:40 -2656.791279 0.0652 MDMin: 84 10:53:41 -2656.791308 0.0161 MDMin: 85 10:53:41 -2656.791379 0.0193 MDMin: 86 10:53:42 -2656.791476 0.0357 MDMin: 87 10:53:42 -2656.791556 0.0842 MDMin: 88 10:53:43 -2656.791586 0.0235 MDMin: 89 10:53:43 -2656.791624 0.0110 MDMin: 90 10:53:44 -2656.791691 0.0131 MDMin: 91 10:53:44 -2656.791784 0.0355 MDMin: 92 10:53:45 -2656.791857 0.0666 MDMin: 93 10:53:46 -2656.791882 0.0100 MDMin: 94 10:53:46 -2656.791939 0.0091 MDMin: 95 10:53:47 -2656.792023 0.0165 MDMin: 96 10:53:47 -2656.792121 0.0809 MDMin: 97 10:53:48 -2656.792157 0.0554 MDMin: 98 10:53:48 -2656.792171 0.0283 MDMin: 99 10:53:49 -2656.792215 0.0315 MDMin: 100 10:53:49 -2656.792263 0.0352 MDMin: 101 10:53:50 -2656.792302 0.0368 MDMin: 102 10:53:51 -2656.792334 0.0226 MDMin: 103 10:53:51 -2656.792373 0.0272 MDMin: 104 10:53:52 -2656.792412 0.0319 MDMin: 105 10:53:52 -2656.792447 0.0311 MDMin: 106 10:53:53 -2656.792480 0.0229 MDMin: 107 10:53:53 -2656.792518 0.0306 MDMin: 108 10:53:53 -2656.792552 0.0312 MDMin: 109 10:53:54 -2656.792580 0.0234 MDMin: 110 10:53:55 -2656.792614 0.0203 MDMin: 111 10:53:55 -2656.792654 0.0365 MDMin: 112 10:53:56 -2656.792684 0.0337 MDMin: 113 10:53:56 -2656.792705 0.0138 MDMin: 114 10:53:57 -2656.792740 0.0144 MDMin: 115 10:53:57 -2656.792787 0.0354 MDMin: 116 10:53:58 -2656.792821 0.0429 MDMin: 117 10:53:58 -2656.792836 0.0076 MDMin: 118 10:53:59 -2656.792870 0.0048 MDMin: 119 10:54:00 -2656.792922 0.0051 MDMin: 120 10:54:00 -2656.792988 0.0109 MDMin: 121 10:54:01 -2656.793063 0.0355 MDMin: 122 10:54:02 -2656.793100 0.0617 MDMin: 123 10:54:03 -2656.793111 0.0141 MDMin: 124 10:54:03 -2656.793139 0.0098 MDMin: 125 10:54:04 -2656.793181 0.0254 MDMin: 126 10:54:05 -2656.793221 0.0548 MDMin: 127 10:54:05 -2656.793239 0.0331 MDMin: 128 10:54:06 -2656.793255 0.0176 MDMin: 129 10:54:06 -2656.793281 0.0237 MDMin: 130 10:54:07 -2656.793309 0.0367 MDMin: 131 10:54:08 -2656.793331 0.0618 MDMin: 132 10:54:09 -2656.793344 0.0281 MDMin: 133 10:54:09 -2656.793357 0.0116 MDMin: 134 10:54:10 -2656.793380 0.0139 MDMin: 135 10:54:10 -2656.793413 0.0461 MDMin: 136 10:54:11 -2656.793430 0.0407 MDMin: 137 10:54:11 -2656.793437 0.0157 MDMin: 138 10:54:12 -2656.793459 0.0153 MDMin: 139 10:54:13 -2656.793487 0.0265 MDMin: 140 10:54:13 -2656.793511 0.0755 MDMin: 141 10:54:14 -2656.793520 0.0285 MDMin: 142 10:54:15 -2656.793529 0.0089 MDMin: 143 10:54:15 -2656.793548 0.0071 MDMin: 144 10:54:16 -2656.793579 0.0243 MDMin: 145 10:54:16 -2656.793606 0.0311 MDMin: 146 10:54:17 -2656.793620 0.0275 MDMin: 147 10:54:17 -2656.793632 0.0175 MDMin: 148 10:54:18 -2656.793649 0.0186 MDMin: 149 10:54:19 -2656.793667 0.0475 MDMin: 150 10:54:20 -2656.793678 0.0304 MDMin: 151 10:54:20 -2656.793685 0.0138 MDMin: 152 10:54:21 -2656.793699 0.0125 MDMin: 153 10:54:22 -2656.793720 0.0275 MDMin: 154 10:54:22 -2656.793736 0.0549 MDMin: 155 10:54:23 -2656.793743 0.0213 MDMin: 156 10:54:23 -2656.793753 0.0115 MDMin: 157 10:54:24 -2656.793770 0.0120 MDMin: 158 10:54:24 -2656.793789 0.0280 MDMin: 159 10:54:25 -2656.793803 0.0301 MDMin: 160 10:54:26 -2656.793811 0.0276 MDMin: 161 10:54:26 -2656.793820 0.0218 MDMin: 162 10:54:27 -2656.793829 0.0169 MDMin: 163 10:54:28 -2656.793842 0.0169 MDMin: 164 10:54:28 -2656.793855 0.0248 MDMin: 165 10:54:29 -2656.793866 0.0363 MDMin: 166 10:54:30 -2656.793873 0.0219 MDMin: 167 10:54:30 -2656.793880 0.0153 MDMin: 168 10:54:31 -2656.793891 0.0147 MDMin: 169 10:54:31 -2656.793904 0.0262 MDMin: 170 10:54:32 -2656.793914 0.0318 MDMin: 171 10:54:32 -2656.793921 0.0213 MDMin: 172 10:54:33 -2656.793929 0.0135 MDMin: 173 10:54:33 -2656.793940 0.0174 MDMin: 174 10:54:34 -2656.793951 0.0207 MDMin: 175 10:54:34 -2656.793959 0.0240 MDMin: 176 10:54:35 -2656.793968 0.0256 MDMin: 177 10:54:36 -2656.793975 0.0192 MDMin: 178 10:54:36 -2656.793981 0.0102 MDMin: 179 10:54:37 -2656.793992 0.0181 MDMin: 180 10:54:38 -2656.794002 0.0439 MDMin: 181 10:54:38 -2656.794008 0.0268 MDMin: 182 10:54:39 -2656.794013 0.0095 MDMin: 183 10:54:40 -2656.794023 0.0228 MDMin: 184 10:54:40 -2656.794034 0.0221 MDMin: 185 10:54:40 -2656.794042 0.0179 MDMin: 186 10:54:41 -2656.794052 0.0206 MDMin: 187 10:54:41 -2656.794061 0.0270 MDMin: 188 10:54:42 -2656.794066 0.0191 MDMin: 189 10:54:43 -2656.794072 0.0116 MDMin: 190 10:54:44 -2656.794082 0.0262 MDMin: 191 10:54:44 -2656.794089 0.0345 MDMin: 192 10:54:45 -2656.794094 0.0220 MDMin: 193 10:54:46 -2656.794100 0.0145 MDMin: 194 10:54:46 -2656.794109 0.0251 MDMin: 195 10:54:47 -2656.794116 0.0171 MDMin: 196 10:54:48 -2656.794121 0.0104 MDMin: 197 10:54:48 -2656.794131 0.0418 MDMin: 198 10:54:49 -2656.794136 0.0256 MDMin: 199 10:54:50 -2656.794139 0.0123 MDMin: 200 10:54:51 -2656.794146 0.0165 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2656.789129 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5876933741055836 Migration Energy: 1.1981244111580054 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 10:54:56 -4222.882645 2.2063 MDMin: 1 10:54:56 -4223.253009 1.6593 MDMin: 2 10:54:57 -4223.796145 0.6682 MDMin: 3 10:54:58 -4223.999965 1.1345 MDMin: 4 10:54:58 -4224.036171 0.5938 MDMin: 5 10:54:59 -4224.051875 0.2253 MDMin: 6 10:54:59 -4224.072320 0.3746 MDMin: 7 10:55:00 -4224.084609 0.4175 MDMin: 8 10:55:00 -4224.089086 0.1804 MDMin: 9 10:55:01 -4224.096729 0.3836 MDMin: 10 10:55:02 -4224.101047 0.2057 MDMin: 11 10:55:03 -4224.103704 0.1332 MDMin: 12 10:55:04 -4224.108046 0.1065 MDMin: 13 10:55:04 -4224.112515 0.2620 MDMin: 14 10:55:05 -4224.115132 0.2840 MDMin: 15 10:55:05 -4224.116385 0.1684 MDMin: 16 10:55:06 -4224.118369 0.0969 MDMin: 17 10:55:07 -4224.120404 0.0394 MDMin: 18 10:55:07 -4224.123076 0.2343 MDMin: 19 10:55:08 -4224.124755 0.1371 MDMin: 20 10:55:09 -4224.125613 0.0846 MDMin: 21 10:55:10 -4224.127141 0.0542 MDMin: 22 10:55:11 -4224.128957 0.2792 MDMin: 23 10:55:11 -4224.129704 0.1749 MDMin: 24 10:55:12 -4224.129964 0.1047 MDMin: 25 10:55:13 -4224.130774 0.1084 MDMin: 26 10:55:13 -4224.131596 0.1132 MDMin: 27 10:55:14 -4224.132331 0.1520 MDMin: 28 10:55:14 -4224.132844 0.0929 MDMin: 29 10:55:15 -4224.133338 0.0438 MDMin: 30 10:55:15 -4224.134086 0.0551 MDMin: 31 10:55:16 -4224.134986 0.2209 MDMin: 32 10:55:17 -4224.135412 0.1256 MDMin: 33 10:55:18 -4224.135591 0.0677 MDMin: 34 10:55:18 -4224.136114 0.0731 MDMin: 35 10:55:19 -4224.136705 0.0970 MDMin: 36 10:55:20 -4224.137186 0.1433 MDMin: 37 10:55:21 -4224.137468 0.0651 MDMin: 38 10:55:21 -4224.137770 0.0308 MDMin: 39 10:55:22 -4224.138245 0.0383 MDMin: 40 10:55:23 -4224.138862 0.1488 MDMin: 41 10:55:23 -4224.139187 0.1159 MDMin: 42 10:55:24 -4224.139317 0.0510 MDMin: 43 10:55:25 -4224.139674 0.0621 MDMin: 44 10:55:25 -4224.140065 0.0859 MDMin: 45 10:55:26 -4224.140364 0.0909 MDMin: 46 10:55:27 -4224.140559 0.0488 MDMin: 47 10:55:28 -4224.140792 0.0389 MDMin: 48 10:55:29 -4224.141114 0.0514 MDMin: 49 10:55:29 -4224.141447 0.1248 MDMin: 50 10:55:30 -4224.141625 0.0715 MDMin: 51 10:55:31 -4224.141746 0.0151 MDMin: 52 10:55:32 -4224.142004 0.0091 MDMin: 53 10:55:32 -4224.142377 0.0122 MDMin: 54 10:55:33 -4224.142851 0.0729 MDMin: 55 10:55:33 -4224.143165 0.1402 MDMin: 56 10:55:34 -4224.143227 0.0664 MDMin: 57 10:55:35 -4224.143420 0.0960 MDMin: 58 10:55:35 -4224.143517 0.0262 MDMin: 59 10:55:36 -4224.143660 0.0264 MDMin: 60 10:55:36 -4224.143867 0.0399 MDMin: 61 10:55:37 -4224.144076 0.0896 MDMin: 62 10:55:37 -4224.144183 0.0559 MDMin: 63 10:55:38 -4224.144263 0.0085 MDMin: 64 10:55:39 -4224.144411 0.0083 MDMin: 65 10:55:39 -4224.144629 0.0227 MDMin: 66 10:55:40 -4224.144885 0.0664 MDMin: 67 10:55:40 -4224.145030 0.1196 MDMin: 68 10:55:41 -4224.145067 0.0194 MDMin: 69 10:55:42 -4224.145180 0.0181 MDMin: 70 10:55:43 -4224.145333 0.0447 MDMin: 71 10:55:44 -4224.145468 0.0725 MDMin: 72 10:55:44 -4224.145530 0.0192 MDMin: 73 10:55:45 -4224.145617 0.0159 MDMin: 74 10:55:46 -4224.145745 0.0359 MDMin: 75 10:55:47 -4224.145870 0.0641 MDMin: 76 10:55:47 -4224.145935 0.0358 MDMin: 77 10:55:48 -4224.145994 0.0176 MDMin: 78 10:55:49 -4224.146083 0.0273 MDMin: 79 10:55:49 -4224.146188 0.0445 MDMin: 80 10:55:50 -4224.146268 0.0569 MDMin: 81 10:55:50 -4224.146313 0.0190 MDMin: 82 10:55:51 -4224.146379 0.0206 MDMin: 83 10:55:51 -4224.146468 0.0303 MDMin: 84 10:55:52 -4224.146557 0.0596 MDMin: 85 10:55:53 -4224.146606 0.0328 MDMin: 86 10:55:53 -4224.146649 0.0159 MDMin: 87 10:55:54 -4224.146718 0.0171 MDMin: 88 10:55:55 -4224.146807 0.0416 MDMin: 89 10:55:56 -4224.146877 0.0553 MDMin: 90 10:55:56 -4224.146910 0.0099 MDMin: 91 10:55:57 -4224.146967 0.0099 MDMin: 92 10:55:57 -4224.147054 0.0242 MDMin: 93 10:55:58 -4224.147144 0.0551 MDMin: 94 10:55:59 -4224.147187 0.0408 MDMin: 95 10:56:00 -4224.147214 0.0073 MDMin: 96 10:56:00 -4224.147266 0.0090 MDMin: 97 10:56:01 -4224.147344 0.0160 MDMin: 98 10:56:01 -4224.147433 0.0582 MDMin: 99 10:56:02 -4224.147474 0.0500 MDMin: 100 10:56:03 -4224.147490 0.0152 MDMin: 101 10:56:04 -4224.147535 0.0223 MDMin: 102 10:56:04 -4224.147589 0.0330 MDMin: 103 10:56:05 -4224.147632 0.0420 MDMin: 104 10:56:05 -4224.147659 0.0163 MDMin: 105 10:56:06 -4224.147695 0.0183 MDMin: 106 10:56:07 -4224.147742 0.0247 MDMin: 107 10:56:07 -4224.147790 0.0440 MDMin: 108 10:56:08 -4224.147817 0.0239 MDMin: 109 10:56:09 -4224.147844 0.0158 MDMin: 110 10:56:09 -4224.147884 0.0169 MDMin: 111 10:56:10 -4224.147930 0.0364 MDMin: 112 10:56:11 -4224.147965 0.0362 MDMin: 113 10:56:11 -4224.147986 0.0123 MDMin: 114 10:56:12 -4224.148019 0.0121 MDMin: 115 10:56:12 -4224.148067 0.0270 MDMin: 116 10:56:13 -4224.148109 0.0439 MDMin: 117 10:56:13 -4224.148129 0.0166 MDMin: 118 10:56:14 -4224.148156 0.0123 MDMin: 119 10:56:15 -4224.148194 0.0229 MDMin: 120 10:56:16 -4224.148234 0.0366 MDMin: 121 10:56:17 -4224.148257 0.0270 MDMin: 122 10:56:17 -4224.148276 0.0125 MDMin: 123 10:56:18 -4224.148306 0.0177 MDMin: 124 10:56:19 -4224.148343 0.0272 MDMin: 125 10:56:20 -4224.148371 0.0380 MDMin: 126 10:56:21 -4224.148388 0.0135 MDMin: 127 10:56:21 -4224.148412 0.0148 MDMin: 128 10:56:22 -4224.148444 0.0205 MDMin: 129 10:56:23 -4224.148476 0.0390 MDMin: 130 10:56:23 -4224.148494 0.0198 MDMin: 131 10:56:24 -4224.148512 0.0131 MDMin: 132 10:56:25 -4224.148538 0.0146 MDMin: 133 10:56:26 -4224.148570 0.0316 MDMin: 134 10:56:26 -4224.148593 0.0315 MDMin: 135 10:56:27 -4224.148607 0.0100 MDMin: 136 10:56:27 -4224.148629 0.0104 MDMin: 137 10:56:27 -4224.148662 0.0231 MDMin: 138 10:56:28 -4224.148692 0.0390 MDMin: 139 10:56:28 -4224.148706 0.0142 MDMin: 140 10:56:28 -4224.148724 0.0107 MDMin: 141 10:56:29 -4224.148749 0.0196 MDMin: 142 10:56:29 -4224.148777 0.0321 MDMin: 143 10:56:30 -4224.148793 0.0238 MDMin: 144 10:56:30 -4224.148806 0.0109 MDMin: 145 10:56:31 -4224.148827 0.0151 MDMin: 146 10:56:31 -4224.148853 0.0237 MDMin: 147 10:56:32 -4224.148872 0.0341 MDMin: 148 10:56:32 -4224.148884 0.0119 MDMin: 149 10:56:33 -4224.148900 0.0126 MDMin: 150 10:56:33 -4224.148923 0.0178 MDMin: 151 10:56:34 -4224.148946 0.0354 MDMin: 152 10:56:34 -4224.148957 0.0179 MDMin: 153 10:56:35 -4224.148969 0.0104 MDMin: 154 10:56:35 -4224.148988 0.0122 MDMin: 155 10:56:36 -4224.149011 0.0275 MDMin: 156 10:56:36 -4224.149029 0.0312 MDMin: 157 10:56:37 -4224.149038 0.0061 MDMin: 158 10:56:37 -4224.149054 0.0076 MDMin: 159 10:56:38 -4224.149079 0.0155 MDMin: 160 10:56:39 -4224.149106 0.0366 MDMin: 161 10:56:39 -4224.149117 0.0224 MDMin: 162 10:56:40 -4224.149125 0.0069 MDMin: 163 10:56:40 -4224.149141 0.0074 MDMin: 164 10:56:40 -4224.149164 0.0139 MDMin: 165 10:56:41 -4224.149189 0.0478 MDMin: 166 10:56:41 -4224.149198 0.0233 MDMin: 167 10:56:41 -4224.149202 0.0107 MDMin: 168 10:56:42 -4224.149216 0.0105 MDMin: 169 10:56:42 -4224.149236 0.0174 MDMin: 170 10:56:42 -4224.149254 0.0389 MDMin: 171 10:56:43 -4224.149261 0.0153 MDMin: 172 10:56:43 -4224.149269 0.0068 MDMin: 173 10:56:44 -4224.149283 0.0092 MDMin: 174 10:56:44 -4224.149304 0.0226 MDMin: 175 10:56:44 -4224.149319 0.0346 MDMin: 176 10:56:45 -4224.149324 0.0086 MDMin: 177 10:56:45 -4224.149337 0.0078 MDMin: 178 10:56:45 -4224.149357 0.0151 MDMin: 179 10:56:46 -4224.149376 0.0535 MDMin: 180 10:56:46 -4224.149382 0.0204 MDMin: 181 10:56:46 -4224.149386 0.0103 MDMin: 182 10:56:47 -4224.149397 0.0090 MDMin: 183 10:56:47 -4224.149413 0.0155 MDMin: 184 10:56:47 -4224.149429 0.0481 MDMin: 185 10:56:48 -4224.149434 0.0202 MDMin: 186 10:56:48 -4224.149438 0.0098 MDMin: 187 10:56:48 -4224.149448 0.0083 MDMin: 188 10:56:49 -4224.149465 0.0148 MDMin: 189 10:56:49 -4224.149480 0.0529 MDMin: 190 10:56:49 -4224.149485 0.0228 MDMin: 191 10:56:49 -4224.149489 0.0113 MDMin: 192 10:56:50 -4224.149498 0.0102 MDMin: 193 10:56:50 -4224.149513 0.0173 MDMin: 194 10:56:51 -4224.149525 0.0496 MDMin: 195 10:56:51 -4224.149529 0.0197 MDMin: 196 10:56:51 -4224.149532 0.0103 MDMin: 197 10:56:51 -4224.149542 0.0084 MDMin: 198 10:56:52 -4224.149555 0.0137 MDMin: 199 10:56:52 -4224.149569 0.0336 MDMin: 200 10:56:53 -4224.149574 0.0164 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 4224.144520 Iterations: 15 Function evaluations: 30 Formation Energy: 1.5840377824561074 Migration Energy: 1.2061032345927742 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.1821429798860663, 1.594964394796989] [6, 1.1981244111580054, 1.5876933741055836] [7, 1.2061032345927742, 1.5840377824561074] [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: [1.1821429798860663, 1.1981244111580054] Fitting Results: (array([ 1.22007693, -4.74174334]), 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: [1.1981244111580054, 1.2061032345927742] Fitting Results: (array([ 1.21967352, -4.65460686]), 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: [1.1821429798860663, 1.1981244111580054, 1.2061032345927742] Fitting Results: (array([ 1.21989608, -4.71645076]), array([6.3121434e-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: [1.594964394796989, 1.5876933741055836] Fitting Results: (array([1.57770571, 2.15733581]), 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: [1.5876933741055836, 1.5840377824561074] Fitting Results: (array([1.5778204 , 2.13256279]), 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: [1.594964394796989, 1.5876933741055836, 1.5840377824561074] Fitting Results: (array([1.57775712, 2.15014509]), array([5.10193227e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.2196735169700188, 0.00022256209528470627] Vacancy Formation Energy: [1.5778203982333763, 6.32747033215697e-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" 1.2196735169700188 "source-unit" "eV" "source-std-uncert-value" 0.00022256209528470627 } "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" 3.139419010601705 "source-unit" "angstrom" } "host-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "host-c" { "source-value" 5.126649776511593 "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" 1.5778203982333763 "source-unit" "eV" "source-std-uncert-value" 6.32747033215697e-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" 3.139419010601705 "source-unit" "angstrom" } "host-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "host-c" { "source-value" 5.126649776511593 "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" -12.341415068213067 "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" 3.139419010601705 "source-unit" "angstrom" } "reservoir-b" { "source-value" 3.139419010601705 "source-unit" "angstrom" } "reservoir-c" { "source-value" 5.126649776511593 "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" ] } } ]