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: Be Sim_LAMMPS_ModifiedTersoff_ByggmastarHodilleFerro_2018_BeO__SM_305223021383_000 hcp [2.3288227351379267, 3.627624637854605] 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 12:02:30 -897.496419 2.2814 MDMin: 1 12:02:30 -897.766867 1.9293 MDMin: 2 12:02:30 -898.030040 2.4435 MDMin: 3 12:02:30 -898.210601 1.0447 MDMin: 4 12:02:31 -898.278643 1.3860 MDMin: 5 12:02:31 -898.348103 1.4620 MDMin: 6 12:02:31 -898.466242 1.3226 MDMin: 7 12:02:31 -898.535120 1.2376 MDMin: 8 12:02:31 -898.509792 1.1954 MDMin: 9 12:02:31 -898.572845 0.3946 MDMin: 10 12:02:31 -898.579570 0.4217 MDMin: 11 12:02:31 -898.575893 0.6472 MDMin: 12 12:02:32 -898.587888 0.6654 MDMin: 13 12:02:32 -898.596794 0.2601 MDMin: 14 12:02:32 -898.599355 0.3157 MDMin: 15 12:02:32 -898.599747 0.5997 MDMin: 16 12:02:32 -898.601894 0.5426 MDMin: 17 12:02:32 -898.605518 0.1818 MDMin: 18 12:02:32 -898.606680 0.2089 MDMin: 19 12:02:32 -898.606413 0.4078 MDMin: 20 12:02:33 -898.606803 0.4119 MDMin: 21 12:02:33 -898.609939 0.1562 MDMin: 22 12:02:33 -898.610740 0.1208 MDMin: 23 12:02:33 -898.610742 0.2349 MDMin: 24 12:02:33 -898.610214 0.3521 MDMin: 25 12:02:33 -898.612286 0.2570 MDMin: 26 12:02:33 -898.613312 0.1219 MDMin: 27 12:02:34 -898.613598 0.1997 MDMin: 28 12:02:34 -898.613290 0.3834 MDMin: 29 12:02:34 -898.613894 0.3816 MDMin: 30 12:02:34 -898.614856 0.1739 MDMin: 31 12:02:34 -898.615149 0.1316 MDMin: 32 12:02:34 -898.615251 0.2549 MDMin: 33 12:02:34 -898.615139 0.3927 MDMin: 34 12:02:35 -898.615681 0.2840 MDMin: 35 12:02:35 -898.616098 0.1267 MDMin: 36 12:02:35 -898.616241 0.1532 MDMin: 37 12:02:36 -898.616225 0.2865 MDMin: 38 12:02:36 -898.616324 0.3133 MDMin: 39 12:02:37 -898.616706 0.1613 MDMin: 40 12:02:37 -898.616861 0.0916 MDMin: 41 12:02:37 -898.616935 0.1734 MDMin: 42 12:02:38 -898.616874 0.2940 MDMin: 43 12:02:38 -898.617075 0.2401 MDMin: 44 12:02:39 -898.617300 0.1048 MDMin: 45 12:02:39 -898.617379 0.1029 MDMin: 46 12:02:39 -898.617403 0.1873 MDMin: 47 12:02:40 -898.617421 0.2380 MDMin: 48 12:02:40 -898.617592 0.1496 MDMin: 49 12:02:41 -898.617696 0.0688 MDMin: 50 12:02:41 -898.617734 0.1119 MDMin: 51 12:02:42 -898.617589 0.2107 MDMin: 52 12:02:42 -898.617383 0.2247 MDMin: 53 12:02:43 -898.617457 0.2446 MDMin: 54 12:02:43 -898.617315 0.2906 MDMin: 55 12:02:44 -898.616196 0.4696 MDMin: 56 12:02:44 -898.612423 0.8140 MDMin: 57 12:02:44 -898.603980 1.2936 MDMin: 58 12:02:45 -898.590571 1.8127 MDMin: 59 12:02:46 -898.578120 2.1914 MDMin: 60 12:02:46 -898.572667 2.3529 MDMin: 61 12:02:47 -898.576220 2.3040 MDMin: 62 12:02:47 -898.580932 2.2279 MDMin: 63 12:02:48 -898.579445 2.2970 MDMin: 64 12:02:49 -898.569268 2.5471 MDMin: 65 12:02:49 -898.561554 2.7157 MDMin: 66 12:02:50 -898.571296 2.5396 MDMin: 67 12:02:50 -898.595927 1.9884 MDMin: 68 12:02:50 -898.609571 1.6094 MDMin: 69 12:02:51 -898.617059 1.3469 MDMin: 70 12:02:52 -898.621541 1.1587 MDMin: 71 12:02:54 -898.623029 1.0953 MDMin: 72 12:02:55 -898.622131 1.1506 MDMin: 73 12:02:57 -898.620085 1.2571 MDMin: 74 12:02:59 -898.618738 1.3264 MDMin: 75 12:03:01 -898.619695 1.2941 MDMin: 76 12:03:03 -898.622948 1.1505 MDMin: 77 12:03:04 -898.625664 1.0144 MDMin: 78 12:03:06 -898.627620 0.9032 MDMin: 79 12:03:08 -898.628803 0.8298 MDMin: 80 12:03:09 -898.629042 0.8173 MDMin: 81 12:03:11 -898.628516 0.8574 MDMin: 82 12:03:12 -898.627694 0.9155 MDMin: 83 12:03:14 -898.627236 0.9492 MDMin: 84 12:03:16 -898.627669 0.9282 MDMin: 85 12:03:18 -898.628993 0.8474 MDMin: 86 12:03:20 -898.630146 0.7691 MDMin: 87 12:03:22 -898.631024 0.7033 MDMin: 88 12:03:24 -898.631696 0.6484 MDMin: 89 12:03:26 -898.632028 0.6198 MDMin: 90 12:03:27 -898.632002 0.6232 MDMin: 91 12:03:29 -898.631714 0.6503 MDMin: 92 12:03:31 -898.631356 0.6830 MDMin: 93 12:03:33 -898.631162 0.7016 MDMin: 94 12:03:35 -898.631309 0.6924 MDMin: 95 12:03:37 -898.631801 0.6529 MDMin: 96 12:03:39 -898.632314 0.6077 MDMin: 97 12:03:40 -898.632720 0.5690 MDMin: 98 12:03:42 -898.633055 0.5352 MDMin: 99 12:03:43 -898.633282 0.5107 MDMin: 100 12:03:45 -898.633386 0.4987 MDMin: 101 12:03:46 -898.633380 0.4988 MDMin: 102 12:03:48 -898.633297 0.5075 MDMin: 103 12:03:49 -898.633180 0.5197 MDMin: 104 12:03:51 -898.633086 0.5296 MDMin: 105 12:03:52 -898.633064 0.5318 MDMin: 106 12:03:53 -898.633139 0.5236 MDMin: 107 12:03:55 -898.633305 0.5050 MDMin: 108 12:03:55 -898.633526 0.4790 MDMin: 109 12:03:57 -898.633723 0.4543 MDMin: 110 12:04:00 -898.633895 0.4309 MDMin: 111 12:04:02 -898.634027 0.4113 MDMin: 112 12:04:03 -898.634101 0.3985 MDMin: 113 12:04:05 -898.634112 0.3941 MDMin: 114 12:04:07 -898.634064 0.3979 MDMin: 115 12:04:09 -898.633971 0.4078 MDMin: 116 12:04:10 -898.633856 0.4205 MDMin: 117 12:04:12 -898.633749 0.4320 MDMin: 118 12:04:13 -898.633675 0.4390 MDMin: 119 12:04:15 -898.633656 0.4392 MDMin: 120 12:04:17 -898.633698 0.4316 MDMin: 121 12:04:20 -898.633789 0.4170 MDMin: 122 12:04:22 -898.633909 0.3977 MDMin: 123 12:04:24 -898.634024 0.3779 MDMin: 124 12:04:27 -898.634114 0.3605 MDMin: 125 12:04:28 -898.634159 0.3491 MDMin: 126 12:04:30 -898.634151 0.3458 MDMin: 127 12:04:33 -898.634088 0.3509 MDMin: 128 12:04:36 -898.633981 0.3631 MDMin: 129 12:04:38 -898.633846 0.3791 MDMin: 130 12:04:40 -898.633708 0.3952 MDMin: 131 12:04:42 -898.633593 0.4076 MDMin: 132 12:04:45 -898.633525 0.4136 MDMin: 133 12:04:47 -898.633517 0.4116 MDMin: 134 12:04:48 -898.633565 0.4017 MDMin: 135 12:04:50 -898.633654 0.3856 MDMin: 136 12:04:52 -898.633755 0.3666 MDMin: 137 12:04:54 -898.633841 0.3487 MDMin: 138 12:04:56 -898.633892 0.3353 MDMin: 139 12:04:58 -898.633893 0.3296 MDMin: 140 12:04:59 -898.633841 0.3328 MDMin: 141 12:05:02 -898.633738 0.3442 MDMin: 142 12:05:02 -898.633598 0.3613 MDMin: 143 12:05:03 -898.633441 0.3803 MDMin: 144 12:05:03 -898.633296 0.3971 MDMin: 145 12:05:04 -898.633188 0.4083 MDMin: 146 12:05:04 -898.633139 0.4116 MDMin: 147 12:05:05 -898.633154 0.4063 MDMin: 148 12:05:05 -898.633222 0.3932 MDMin: 149 12:05:06 -898.633321 0.3748 MDMin: 150 12:05:07 -898.633411 0.3566 MDMin: 151 12:05:09 -898.633479 0.3409 MDMin: 152 12:05:11 -898.633504 0.3311 MDMin: 153 12:05:13 -898.633478 0.3298 MDMin: 154 12:05:15 -898.633398 0.3373 MDMin: 155 12:05:17 -898.633272 0.3521 MDMin: 156 12:05:19 -898.633117 0.3711 MDMin: 157 12:05:21 -898.632955 0.3903 MDMin: 158 12:05:23 -898.632817 0.4057 MDMin: 159 12:05:25 -898.632728 0.4144 MDMin: 160 12:05:27 -898.632701 0.4146 MDMin: 161 12:05:28 -898.632738 0.4062 MDMin: 162 12:05:30 -898.632822 0.3907 MDMin: 163 12:05:32 -898.632923 0.3718 MDMin: 164 12:05:34 -898.633010 0.3539 MDMin: 165 12:05:35 -898.633064 0.3398 MDMin: 166 12:05:38 -898.633071 0.3330 MDMin: 167 12:05:39 -898.633023 0.3351 MDMin: 168 12:05:40 -898.632923 0.3458 MDMin: 169 12:05:42 -898.632780 0.3630 MDMin: 170 12:05:43 -898.632614 0.3829 MDMin: 171 12:05:47 -898.632454 0.4016 MDMin: 172 12:05:48 -898.632327 0.4152 MDMin: 173 12:05:49 -898.632257 0.4211 MDMin: 174 12:05:51 -898.632255 0.4182 MDMin: 175 12:05:53 -898.632314 0.4068 MDMin: 176 12:05:54 -898.632413 0.3891 MDMin: 177 12:05:57 -898.632512 0.3703 MDMin: 178 12:06:00 -898.632595 0.3526 MDMin: 179 12:06:01 -898.632640 0.3400 MDMin: 180 12:06:03 -898.632633 0.3353 MDMin: 181 12:06:05 -898.632569 0.3398 MDMin: 182 12:06:06 -898.632454 0.3526 MDMin: 183 12:06:09 -898.632301 0.3710 MDMin: 184 12:06:11 -898.632132 0.3910 MDMin: 185 12:06:12 -898.631976 0.4087 MDMin: 186 12:06:13 -898.631862 0.4204 MDMin: 187 12:06:14 -898.631810 0.4239 MDMin: 188 12:06:17 -898.631827 0.4183 MDMin: 189 12:06:19 -898.631902 0.4045 MDMin: 190 12:06:22 -898.632011 0.3852 MDMin: 191 12:06:24 -898.632107 0.3665 MDMin: 192 12:06:26 -898.632181 0.3498 MDMin: 193 12:06:28 -898.632215 0.3387 MDMin: 194 12:06:30 -898.632197 0.3356 MDMin: 195 12:06:32 -898.632125 0.3414 MDMin: 196 12:06:33 -898.632005 0.3547 MDMin: 197 12:06:33 -898.631853 0.3727 MDMin: 198 12:06:35 -898.631692 0.3915 MDMin: 199 12:06:37 -898.631548 0.4073 MDMin: 200 12:06:39 -898.631449 0.4169 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 898.603547 Iterations: 16 Function evaluations: 32 Formation Energy: 2.027655052007958 Migration Energy: 1.7194265311724166 Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:06:48 -1557.047089 2.2818 MDMin: 1 12:06:50 -1557.318295 1.9301 MDMin: 2 12:06:51 -1557.581766 2.4485 MDMin: 3 12:06:53 -1557.763770 1.0489 MDMin: 4 12:06:55 -1557.836974 1.3965 MDMin: 5 12:06:57 -1557.919734 1.4702 MDMin: 6 12:06:59 -1558.052001 1.4564 MDMin: 7 12:07:00 -1558.144679 1.0973 MDMin: 8 12:07:02 -1558.118391 1.4712 MDMin: 9 12:07:03 -1558.183080 0.6109 MDMin: 10 12:07:04 -1558.195421 0.3539 MDMin: 11 12:07:05 -1558.191661 0.6822 MDMin: 12 12:07:07 -1558.187403 1.0105 MDMin: 13 12:07:08 -1558.208800 0.4119 MDMin: 14 12:07:09 -1558.211326 0.1447 MDMin: 15 12:07:09 -1558.213373 0.3011 MDMin: 16 12:07:10 -1558.215078 0.6707 MDMin: 17 12:07:11 -1558.215719 0.4453 MDMin: 18 12:07:12 -1558.216128 0.1911 MDMin: 19 12:07:13 -1558.216748 0.3146 MDMin: 20 12:07:15 -1558.217480 0.5356 MDMin: 21 12:07:17 -1558.217883 0.5697 MDMin: 22 12:07:18 -1558.218121 0.2516 MDMin: 23 12:07:19 -1558.218422 0.2390 MDMin: 24 12:07:20 -1558.218828 0.4084 MDMin: 25 12:07:21 -1558.219100 0.6259 MDMin: 26 12:07:22 -1558.219276 0.3701 MDMin: 27 12:07:23 -1558.219414 0.0653 MDMin: 28 12:07:24 -1558.219694 0.1215 MDMin: 29 12:07:25 -1558.219952 0.4463 MDMin: 30 12:07:26 -1558.220086 0.4054 MDMin: 31 12:07:27 -1558.220190 0.1059 MDMin: 32 12:07:28 -1558.220294 0.0957 MDMin: 33 12:07:29 -1558.220408 0.4908 MDMin: 34 12:07:29 -1558.220426 0.6885 MDMin: 35 12:07:29 -1558.220438 0.6594 MDMin: 36 12:07:30 -1558.220448 0.1077 MDMin: 37 12:07:31 -1558.220457 0.2015 MDMin: 38 12:07:31 -1558.220458 0.5590 MDMin: 39 12:07:32 -1558.220463 0.5593 MDMin: 40 12:07:33 -1558.220481 0.0913 MDMin: 41 12:07:33 -1558.220485 0.0997 MDMin: 42 12:07:34 -1558.220488 0.3058 MDMin: 43 12:07:34 -1558.220495 0.6634 MDMin: 44 12:07:35 -1558.220524 1.0551 MDMin: 45 12:07:35 -1558.216271 1.5078 MDMin: 46 12:07:36 -1558.199344 2.0779 MDMin: 47 12:07:36 -1558.174780 2.6610 MDMin: 48 12:07:37 -1558.152417 2.9787 MDMin: 49 12:07:37 -1558.161860 2.9019 MDMin: 50 12:07:37 -1558.181556 2.7107 MDMin: 51 12:07:38 -1558.191190 2.5545 MDMin: 52 12:07:38 -1558.198322 2.4247 MDMin: 53 12:07:38 -1558.194879 2.5283 MDMin: 54 12:07:39 -1558.172861 2.9169 MDMin: 55 12:07:40 -1558.131190 3.2082 MDMin: 56 12:07:40 -1558.154523 3.0152 MDMin: 57 12:07:40 -1558.178209 2.7506 MDMin: 58 12:07:41 -1558.184558 2.6557 MDMin: 59 12:07:41 -1558.174306 2.9053 MDMin: 60 12:07:42 -1558.158336 3.0379 MDMin: 61 12:07:42 -1558.175524 2.8387 MDMin: 62 12:07:43 -1558.188636 2.6028 MDMin: 63 12:07:43 -1558.198698 2.4590 MDMin: 64 12:07:44 -1558.203798 2.3351 MDMin: 65 12:07:44 -1558.209050 2.2054 MDMin: 66 12:07:44 -1558.211505 2.1329 MDMin: 67 12:07:45 -1558.213339 2.1005 MDMin: 68 12:07:45 -1558.212763 2.1039 MDMin: 69 12:07:45 -1558.211875 2.1392 MDMin: 70 12:07:46 -1558.209817 2.1817 MDMin: 71 12:07:46 -1558.208826 2.2137 MDMin: 72 12:07:47 -1558.208758 2.2065 MDMin: 73 12:07:47 -1558.210875 2.1582 MDMin: 74 12:07:47 -1558.213451 2.0866 MDMin: 75 12:07:48 -1558.215772 2.0272 MDMin: 76 12:07:48 -1558.217599 1.9767 MDMin: 77 12:07:49 -1558.219102 1.9329 MDMin: 78 12:07:49 -1558.220425 1.8981 MDMin: 79 12:07:50 -1558.221217 1.8716 MDMin: 80 12:07:50 -1558.221786 1.8599 MDMin: 81 12:07:50 -1558.221551 1.8622 MDMin: 82 12:07:51 -1558.221278 1.8769 MDMin: 83 12:07:51 -1558.220357 1.8976 MDMin: 84 12:07:52 -1558.219942 1.9170 MDMin: 85 12:07:52 -1558.219315 1.9263 MDMin: 86 12:07:53 -1558.219802 1.9207 MDMin: 87 12:07:53 -1558.220276 1.8954 MDMin: 88 12:07:53 -1558.221483 1.8808 MDMin: 89 12:07:54 -1558.222097 1.8560 MDMin: 90 12:07:54 -1558.222990 1.8321 MDMin: 91 12:07:54 -1558.223505 1.8124 MDMin: 92 12:07:54 -1558.224036 1.7937 MDMin: 93 12:07:55 -1558.224558 1.7789 MDMin: 94 12:07:55 -1558.224651 1.7695 MDMin: 95 12:07:56 -1558.224869 1.7788 MDMin: 96 12:07:56 -1558.224226 1.7928 MDMin: 97 12:07:57 -1558.223796 1.8109 MDMin: 98 12:07:57 -1558.223058 1.8278 MDMin: 99 12:07:57 -1558.222691 1.8393 MDMin: 100 12:07:57 -1558.222580 1.8404 MDMin: 101 12:07:58 -1558.222777 1.8285 MDMin: 102 12:07:58 -1558.223478 1.8228 MDMin: 103 12:07:59 -1558.223747 1.8060 MDMin: 104 12:07:59 -1558.224304 1.7892 MDMin: 105 12:08:00 -1558.224666 1.7753 MDMin: 106 12:08:00 -1558.224865 1.7618 MDMin: 107 12:08:00 -1558.225261 1.7626 MDMin: 108 12:08:01 -1558.225148 1.7620 MDMin: 109 12:08:01 -1558.225048 1.7634 MDMin: 110 12:08:01 -1558.224989 1.7652 MDMin: 111 12:08:02 -1558.224653 1.7676 MDMin: 112 12:08:02 -1558.224689 1.7803 MDMin: 113 12:08:03 -1558.224337 1.7875 MDMin: 114 12:08:03 -1558.224150 1.7907 MDMin: 115 12:08:03 -1558.224273 1.7870 MDMin: 116 12:08:04 -1558.224214 1.7771 MDMin: 117 12:08:04 -1558.224601 1.7770 MDMin: 118 12:08:04 -1558.224875 1.7691 MDMin: 119 12:08:05 -1558.224885 1.7580 MDMin: 120 12:08:05 -1558.225167 1.7595 MDMin: 121 12:08:05 -1558.225279 1.7675 MDMin: 122 12:08:06 -1558.224964 1.7705 MDMin: 123 12:08:06 -1558.224795 1.7740 MDMin: 124 12:08:06 -1558.224720 1.7853 MDMin: 125 12:08:07 -1558.224381 1.7890 MDMin: 126 12:08:07 -1558.224225 1.7897 MDMin: 127 12:08:07 -1558.224309 1.7945 MDMin: 128 12:08:07 -1558.224387 1.7885 MDMin: 129 12:08:08 -1558.224335 1.7785 MDMin: 130 12:08:08 -1558.224550 1.7774 MDMin: 131 12:08:08 -1558.224747 1.7779 MDMin: 132 12:08:08 -1558.224883 1.7789 MDMin: 133 12:08:09 -1558.224963 1.7801 MDMin: 134 12:08:09 -1558.224993 1.7815 MDMin: 135 12:08:09 -1558.224982 1.7828 MDMin: 136 12:08:10 -1558.224940 1.7838 MDMin: 137 12:08:10 -1558.224878 1.7842 MDMin: 138 12:08:10 -1558.224808 1.7836 MDMin: 139 12:08:10 -1558.224737 1.7817 MDMin: 140 12:08:11 -1558.224668 1.7784 MDMin: 141 12:08:11 -1558.224604 1.7739 MDMin: 142 12:08:11 -1558.224538 1.7683 MDMin: 143 12:08:12 -1558.224458 1.7627 MDMin: 144 12:08:12 -1558.224358 1.7573 MDMin: 145 12:08:12 -1558.224236 1.7524 MDMin: 146 12:08:12 -1558.224086 1.7484 MDMin: 147 12:08:13 -1558.223905 1.7457 MDMin: 148 12:08:13 -1558.223694 1.7443 MDMin: 149 12:08:13 -1558.223458 1.7438 MDMin: 150 12:08:13 -1558.223207 1.7440 MDMin: 151 12:08:14 -1558.222951 1.7440 MDMin: 152 12:08:14 -1558.222703 1.7432 MDMin: 153 12:08:14 -1558.222473 1.7408 MDMin: 154 12:08:14 -1558.222269 1.7365 MDMin: 155 12:08:15 -1558.222094 1.7301 MDMin: 156 12:08:15 -1558.221915 1.7240 MDMin: 157 12:08:15 -1558.221732 1.7181 MDMin: 158 12:08:16 -1558.221546 1.7124 MDMin: 159 12:08:16 -1558.221357 1.7070 MDMin: 160 12:08:16 -1558.221167 1.7018 MDMin: 161 12:08:16 -1558.220977 1.6968 MDMin: 162 12:08:17 -1558.220787 1.6920 MDMin: 163 12:08:17 -1558.220597 1.6873 MDMin: 164 12:08:17 -1558.220410 1.6827 MDMin: 165 12:08:18 -1558.220224 1.6783 MDMin: 166 12:08:18 -1558.220054 1.6740 MDMin: 167 12:08:18 -1558.219902 1.6696 MDMin: 168 12:08:18 -1558.219769 1.6653 MDMin: 169 12:08:18 -1558.219654 1.6610 MDMin: 170 12:08:19 -1558.219558 1.6566 MDMin: 171 12:08:19 -1558.219482 1.6521 MDMin: 172 12:08:19 -1558.219425 1.6476 MDMin: 173 12:08:20 -1558.219388 1.6430 MDMin: 174 12:08:20 -1558.219372 1.6383 MDMin: 175 12:08:20 -1558.219377 1.6334 MDMin: 176 12:08:20 -1558.219403 1.6284 MDMin: 177 12:08:21 -1558.219451 1.6232 MDMin: 178 12:08:21 -1558.219520 1.6179 MDMin: 179 12:08:21 -1558.219612 1.6123 MDMin: 180 12:08:21 -1558.219726 1.6066 MDMin: 181 12:08:22 -1558.219862 1.6007 MDMin: 182 12:08:22 -1558.220022 1.5945 MDMin: 183 12:08:22 -1558.220204 1.5882 MDMin: 184 12:08:22 -1558.220409 1.5815 MDMin: 185 12:08:22 -1558.220637 1.5746 MDMin: 186 12:08:23 -1558.220889 1.5674 MDMin: 187 12:08:23 -1558.221163 1.5600 MDMin: 188 12:08:23 -1558.221463 1.5523 MDMin: 189 12:08:24 -1558.221795 1.5443 MDMin: 190 12:08:24 -1558.222161 1.5360 MDMin: 191 12:08:24 -1558.222559 1.5276 MDMin: 192 12:08:24 -1558.222987 1.5199 MDMin: 193 12:08:25 -1558.223443 1.5142 MDMin: 194 12:08:25 -1558.223925 1.5113 MDMin: 195 12:08:25 -1558.224433 1.5120 MDMin: 196 12:08:25 -1558.224966 1.5165 MDMin: 197 12:08:26 -1558.224534 1.5435 MDMin: 198 12:08:26 -1558.222103 1.6576 MDMin: 199 12:08:26 -1558.214183 1.9328 MDMin: 200 12:08:26 -1558.200963 2.3032 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 1558.168888 Iterations: 16 Function evaluations: 32 Formation Energy: 2.027431584758233 Migration Energy: 1.703765145362695 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:08:29 -2477.518399 2.2822 MDMin: 1 12:08:29 -2477.790339 1.9308 MDMin: 2 12:08:30 -2478.053582 2.4369 MDMin: 3 12:08:30 -2478.235335 1.0530 MDMin: 4 12:08:31 -2478.308539 1.3937 MDMin: 5 12:08:31 -2478.391605 1.4730 MDMin: 6 12:08:31 -2478.524848 1.4578 MDMin: 7 12:08:32 -2478.628237 1.1007 MDMin: 8 12:08:32 -2478.601708 1.5051 MDMin: 9 12:08:33 -2478.665395 0.7046 MDMin: 10 12:08:33 -2478.672436 0.3857 MDMin: 11 12:08:33 -2478.677209 0.7406 MDMin: 12 12:08:34 -2478.677570 0.9467 MDMin: 13 12:08:34 -2478.681110 0.4130 MDMin: 14 12:08:34 -2478.682369 0.2002 MDMin: 15 12:08:35 -2478.684342 0.4125 MDMin: 16 12:08:35 -2478.685636 0.6655 MDMin: 17 12:08:35 -2478.686343 0.3828 MDMin: 18 12:08:36 -2478.686884 0.1862 MDMin: 19 12:08:36 -2478.687735 0.2809 MDMin: 20 12:08:36 -2478.688532 0.4854 MDMin: 21 12:08:37 -2478.689001 0.4298 MDMin: 22 12:08:37 -2478.689321 0.2293 MDMin: 23 12:08:37 -2478.689694 0.1976 MDMin: 24 12:08:38 -2478.690196 0.3351 MDMin: 25 12:08:38 -2478.690559 0.4345 MDMin: 26 12:08:39 -2478.690797 0.3162 MDMin: 27 12:08:39 -2478.690987 0.1484 MDMin: 28 12:08:39 -2478.691270 0.2158 MDMin: 29 12:08:40 -2478.691564 0.4060 MDMin: 30 12:08:40 -2478.691752 0.3693 MDMin: 31 12:08:40 -2478.691878 0.1593 MDMin: 32 12:08:41 -2478.692012 0.1214 MDMin: 33 12:08:41 -2478.692226 0.2384 MDMin: 34 12:08:41 -2478.692391 0.3473 MDMin: 35 12:08:42 -2478.692495 0.2565 MDMin: 36 12:08:42 -2478.692576 0.1471 MDMin: 37 12:08:42 -2478.692674 0.1383 MDMin: 38 12:08:43 -2478.692801 0.2521 MDMin: 39 12:08:43 -2478.692896 0.3287 MDMin: 40 12:08:43 -2478.692961 0.2411 MDMin: 41 12:08:44 -2478.693015 0.1225 MDMin: 42 12:08:44 -2478.693092 0.1603 MDMin: 43 12:08:44 -2478.693174 0.2723 MDMin: 44 12:08:45 -2478.693233 0.3020 MDMin: 45 12:08:45 -2478.693276 0.1966 MDMin: 46 12:08:46 -2478.693315 0.2128 MDMin: 47 12:08:46 -2478.693364 0.4103 MDMin: 48 12:08:46 -2478.693411 0.8442 MDMin: 49 12:08:47 -2478.693452 1.5094 MDMin: 50 12:08:47 -2478.676440 2.3587 MDMin: 51 12:08:47 -2478.626757 2.9940 MDMin: 52 12:08:48 -2478.649666 2.7878 MDMin: 53 12:08:48 -2478.675114 2.4912 MDMin: 54 12:08:48 -2478.686273 2.4988 MDMin: 55 12:08:49 -2478.689863 2.5054 MDMin: 56 12:08:49 -2478.687603 2.5516 MDMin: 57 12:08:49 -2478.683785 2.5789 MDMin: 58 12:08:50 -2478.683987 2.5534 MDMin: 59 12:08:50 -2478.687121 2.5235 MDMin: 60 12:08:50 -2478.686644 2.5498 MDMin: 61 12:08:51 -2478.679090 2.6267 MDMin: 62 12:08:51 -2478.667613 2.7362 MDMin: 63 12:08:52 -2478.663798 2.7601 MDMin: 64 12:08:52 -2478.667710 2.7212 MDMin: 65 12:08:53 -2478.666594 2.7339 MDMin: 66 12:08:53 -2478.663812 2.7536 MDMin: 67 12:08:53 -2478.673115 2.6657 MDMin: 68 12:08:54 -2478.688225 2.5321 MDMin: 69 12:08:54 -2478.691256 2.5227 MDMin: 70 12:08:54 -2478.683143 2.6110 MDMin: 71 12:08:55 -2478.682866 2.6030 MDMin: 72 12:08:55 -2478.693280 2.4982 MDMin: 73 12:08:55 -2478.695423 2.4915 MDMin: 74 12:08:56 -2478.689318 2.5625 MDMin: 75 12:08:56 -2478.687596 2.5783 MDMin: 76 12:08:56 -2478.694429 2.5075 MDMin: 77 12:08:57 -2478.696282 2.4978 MDMin: 78 12:08:57 -2478.692558 2.5375 MDMin: 79 12:08:58 -2478.689514 2.5489 MDMin: 80 12:08:58 -2478.695433 2.5080 MDMin: 81 12:08:58 -2478.696557 2.4840 MDMin: 82 12:08:59 -2478.695183 2.5083 MDMin: 83 12:08:59 -2478.692590 2.5260 MDMin: 84 12:09:00 -2478.692884 2.5094 MDMin: 85 12:09:00 -2478.696625 2.4822 MDMin: 86 12:09:00 -2478.697716 2.4771 MDMin: 87 12:09:01 -2478.695332 2.4987 MDMin: 88 12:09:01 -2478.695231 2.5121 MDMin: 89 12:09:02 -2478.694494 2.5005 MDMin: 90 12:09:02 -2478.697412 2.4610 MDMin: 91 12:09:02 -2478.697728 2.4562 MDMin: 92 12:09:03 -2478.697914 2.4402 MDMin: 93 12:09:03 -2478.695091 2.4795 MDMin: 94 12:09:04 -2478.694847 2.4832 MDMin: 95 12:09:04 -2478.697407 2.4358 MDMin: 96 12:09:04 -2478.698487 2.4135 MDMin: 97 12:09:05 -2478.699538 2.3992 MDMin: 98 12:09:05 -2478.698687 2.4066 MDMin: 99 12:09:05 -2478.698002 2.4207 MDMin: 100 12:09:06 -2478.696985 2.4270 MDMin: 101 12:09:06 -2478.698198 2.4053 MDMin: 102 12:09:07 -2478.698894 2.3850 MDMin: 103 12:09:07 -2478.699812 2.3713 MDMin: 104 12:09:07 -2478.699254 2.3741 MDMin: 105 12:09:08 -2478.698795 2.3836 MDMin: 106 12:09:08 -2478.697772 2.3917 MDMin: 107 12:09:08 -2478.698382 2.3804 MDMin: 108 12:09:09 -2478.698936 2.3618 MDMin: 109 12:09:09 -2478.699828 2.3483 MDMin: 110 12:09:09 -2478.698592 2.3627 MDMin: 111 12:09:10 -2478.696783 2.3956 MDMin: 112 12:09:10 -2478.694043 2.4293 MDMin: 113 12:09:10 -2478.693128 2.4409 MDMin: 114 12:09:11 -2478.692125 2.4434 MDMin: 115 12:09:11 -2478.691436 2.4532 MDMin: 116 12:09:11 -2478.688833 2.4818 MDMin: 117 12:09:12 -2478.688248 2.4863 MDMin: 118 12:09:12 -2478.690856 2.4279 MDMin: 119 12:09:12 -2478.697223 2.3194 MDMin: 120 12:09:13 -2478.699653 2.2771 MDMin: 121 12:09:13 -2478.700954 2.2636 MDMin: 122 12:09:13 -2478.699410 2.2883 MDMin: 123 12:09:14 -2478.697734 2.3233 MDMin: 124 12:09:14 -2478.696543 2.3324 MDMin: 125 12:09:14 -2478.698529 2.2972 MDMin: 126 12:09:14 -2478.698983 2.2820 MDMin: 127 12:09:15 -2478.699684 2.2748 MDMin: 128 12:09:15 -2478.699060 2.2784 MDMin: 129 12:09:15 -2478.698743 2.2890 MDMin: 130 12:09:16 -2478.697674 2.2980 MDMin: 131 12:09:16 -2478.698139 2.2923 MDMin: 132 12:09:16 -2478.698276 2.2799 MDMin: 133 12:09:17 -2478.698956 2.2726 MDMin: 134 12:09:17 -2478.698506 2.2719 MDMin: 135 12:09:17 -2478.698501 2.2772 MDMin: 136 12:09:17 -2478.697545 2.2844 MDMin: 137 12:09:18 -2478.697819 2.2832 MDMin: 138 12:09:18 -2478.697758 2.2739 MDMin: 139 12:09:18 -2478.698441 2.2667 MDMin: 140 12:09:19 -2478.698053 2.2644 MDMin: 141 12:09:19 -2478.698174 2.2681 MDMin: 142 12:09:19 -2478.697240 2.2749 MDMin: 143 12:09:20 -2478.697443 2.2757 MDMin: 144 12:09:20 -2478.697232 2.2688 MDMin: 145 12:09:20 -2478.697954 2.2612 MDMin: 146 12:09:21 -2478.697600 2.2581 MDMin: 147 12:09:21 -2478.697837 2.2602 MDMin: 148 12:09:21 -2478.696943 2.2663 MDMin: 149 12:09:21 -2478.697104 2.2687 MDMin: 150 12:09:22 -2478.696750 2.2641 MDMin: 151 12:09:22 -2478.697499 2.2563 MDMin: 152 12:09:22 -2478.697147 2.2529 MDMin: 153 12:09:23 -2478.697472 2.2538 MDMin: 154 12:09:23 -2478.696626 2.2590 MDMin: 155 12:09:23 -2478.696785 2.2621 MDMin: 156 12:09:24 -2478.696326 2.2594 MDMin: 157 12:09:24 -2478.697082 2.2517 MDMin: 158 12:09:24 -2478.696719 2.2483 MDMin: 159 12:09:24 -2478.697095 2.2487 MDMin: 160 12:09:25 -2478.696278 2.2533 MDMin: 161 12:09:25 -2478.696451 2.2569 MDMin: 162 12:09:25 -2478.695936 2.2549 MDMin: 163 12:09:26 -2478.696690 2.2482 MDMin: 164 12:09:26 -2478.696313 2.2446 MDMin: 165 12:09:26 -2478.696719 2.2452 MDMin: 166 12:09:27 -2478.695918 2.2494 MDMin: 167 12:09:27 -2478.696111 2.2531 MDMin: 168 12:09:27 -2478.695566 2.2516 MDMin: 169 12:09:27 -2478.696309 2.2455 MDMin: 170 12:09:28 -2478.695921 2.2420 MDMin: 171 12:09:28 -2478.696354 2.2423 MDMin: 172 12:09:28 -2478.695570 2.2461 MDMin: 173 12:09:29 -2478.695779 2.2499 MDMin: 174 12:09:29 -2478.695208 2.2489 MDMin: 175 12:09:29 -2478.695929 2.2433 MDMin: 176 12:09:30 -2478.695540 2.2398 MDMin: 177 12:09:30 -2478.696008 2.2397 MDMin: 178 12:09:30 -2478.695247 2.2431 MDMin: 179 12:09:30 -2478.695462 2.2471 MDMin: 180 12:09:31 -2478.694854 2.2468 MDMin: 181 12:09:31 -2478.695547 2.2419 MDMin: 182 12:09:31 -2478.695166 2.2381 MDMin: 183 12:09:32 -2478.695684 2.2372 MDMin: 184 12:09:32 -2478.694956 2.2402 MDMin: 185 12:09:32 -2478.695165 2.2444 MDMin: 186 12:09:32 -2478.694502 2.2453 MDMin: 187 12:09:33 -2478.695153 2.2412 MDMin: 188 12:09:33 -2478.694795 2.2370 MDMin: 189 12:09:33 -2478.695364 2.2352 MDMin: 190 12:09:34 -2478.694686 2.2373 MDMin: 191 12:09:34 -2478.694899 2.2418 MDMin: 192 12:09:34 -2478.694177 2.2439 MDMin: 193 12:09:35 -2478.694765 2.2410 MDMin: 194 12:09:35 -2478.694435 2.2361 MDMin: 195 12:09:35 -2478.695027 2.2340 MDMin: 196 12:09:35 -2478.694401 2.2352 MDMin: 197 12:09:36 -2478.694650 2.2392 MDMin: 198 12:09:36 -2478.693906 2.2420 MDMin: 199 12:09:36 -2478.694428 2.2403 MDMin: 200 12:09:37 -2478.694107 2.2352 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 2478.642561 Iterations: 16 Function evaluations: 32 Formation Energy: 2.0273418536144163 Migration Energy: 1.7003009267491507 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [5, 1.7194265311724166, 2.027655052007958] [6, 1.703765145362695, 2.027431584758233] [7, 1.7003009267491507, 2.0273418536144163] [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: [1.7194265311724166, 1.703765145362695] Fitting Results: (array([1.68225225, 4.6467848 ]), 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: [1.703765145362695, 1.7003009267491507] Fitting Results: (array([1.69440903, 2.02092149]), 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: [1.7194265311724166, 1.703765145362695, 1.7003009267491507] Fitting Results: (array([1.68770211, 3.88459123]), array([5.73219524e-06]), 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: [2.027655052007958, 2.027431584758233] Fitting Results: (array([2.02712462, 0.06630347]), 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: [2.027431584758233, 2.0273418536144163] Fitting Results: (array([2.02718924, 0.05234646]), 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: [2.027655052007958, 2.027431584758233, 2.0273418536144163] Fitting Results: (array([2.02715359, 0.06225225]), array([1.61942645e-10]), 2, array([1.73207406, 0.00365829])) Vacancy Migration Energy: [1.6944090273749335, 0.006706922070407684] Vacancy Formation Energy: [2.0271892400154847, 3.564867451455456e-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" 1.6944090273749335 "source-unit" "eV" "source-std-uncert-value" 0.006706922070407684 } "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" 2.3288227351379267 "source-unit" "angstrom" } "host-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } } { "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" 2.0271892400154847 "source-unit" "eV" "source-std-uncert-value" 3.564867451455456e-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" 2.3288227351379267 "source-unit" "angstrom" } "host-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "host-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } "reservoir-cohesive-potential-energy" { "source-value" -7.247796215868229 "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" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.3288227351379267 "source-unit" "angstrom" } "reservoir-c" { "source-value" 3.627624637854605 "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" [ "Be" ] } } ]