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: O Tersoff_LAMMPS_ErhartJuslinGoy_2006_ZnO__MO_616776018688_004 sc [2.149376139044762] Cell Size Min: 6 Cell Size Max: 8 Smallest System Size: 216 Largest System Size: 512 [Calculation] Calculating Size 6 ... Step Time Energy fmax MDMin: 0 12:31:58 -89.235409 0.5689 MDMin: 1 12:31:58 -89.238471 0.5682 MDMin: 2 12:31:58 -89.246189 0.4624 MDMin: 3 12:31:58 -89.253521 0.4875 MDMin: 4 12:31:58 -89.256246 0.2607 MDMin: 5 12:31:58 -89.257003 0.2159 MDMin: 6 12:31:58 -89.257295 0.1086 MDMin: 7 12:31:58 -89.257593 0.0718 MDMin: 8 12:31:58 -89.257769 0.0913 MDMin: 9 12:31:58 -89.257820 0.1011 MDMin: 10 12:31:58 -89.257852 0.1293 MDMin: 11 12:31:58 -89.257886 0.1893 MDMin: 12 12:31:58 -89.257916 0.3025 MDMin: 13 12:31:58 -89.257940 0.4799 MDMin: 14 12:31:59 -89.257959 0.4668 MDMin: 15 12:31:59 -89.257978 0.3263 MDMin: 16 12:31:59 -89.257980 0.2947 MDMin: 17 12:31:59 -89.257986 0.1207 MDMin: 18 12:31:59 -89.257996 0.1093 MDMin: 19 12:31:59 -89.258006 0.1094 MDMin: 20 12:31:59 -89.258015 0.1215 MDMin: 21 12:31:59 -89.258019 0.0648 MDMin: 22 12:31:59 -89.258024 0.0434 MDMin: 23 12:31:59 -89.258030 0.0392 MDMin: 24 12:31:59 -89.258037 0.0546 MDMin: 25 12:31:59 -89.258043 0.0770 MDMin: 26 12:31:59 -89.258046 0.0289 MDMin: 27 12:31:59 -89.258051 0.0280 MDMin: 28 12:31:59 -89.258057 0.0282 MDMin: 29 12:32:00 -89.258065 0.0366 MDMin: 30 12:32:00 -89.258073 0.0514 MDMin: 31 12:32:00 -89.258076 0.0286 MDMin: 32 12:32:00 -89.258081 0.0285 MDMin: 33 12:32:00 -89.258090 0.0283 MDMin: 34 12:32:00 -89.258123 0.0278 MDMin: 35 12:32:00 -89.258363 0.0715 MDMin: 36 12:32:00 -89.259139 0.1448 MDMin: 37 12:32:00 -89.262156 0.2800 MDMin: 38 12:32:00 -89.273679 0.5228 MDMin: 39 12:32:00 -89.309732 0.8091 MDMin: 40 12:32:00 -89.382008 0.6509 MDMin: 41 12:32:00 -89.439988 0.4987 MDMin: 42 12:32:00 -89.470566 0.5982 MDMin: 43 12:32:00 -89.470021 0.8358 MDMin: 44 12:32:01 -89.470714 0.8329 MDMin: 45 12:32:01 -89.470794 0.5310 MDMin: 46 12:32:01 -89.470646 0.6692 MDMin: 47 12:32:01 -89.470839 0.6222 MDMin: 48 12:32:01 -89.470757 0.7789 MDMin: 49 12:32:01 -89.470919 0.5770 MDMin: 50 12:32:01 -89.470744 0.8155 MDMin: 51 12:32:01 -89.470891 0.5912 MDMin: 52 12:32:01 -89.470865 0.7589 MDMin: 53 12:32:01 -89.470943 0.7285 MDMin: 54 12:32:01 -89.470898 0.7796 MDMin: 55 12:32:01 -89.470942 0.7973 MDMin: 56 12:32:01 -89.470913 1.0665 MDMin: 57 12:32:01 -89.470968 0.8551 MDMin: 58 12:32:01 -89.470932 0.7538 MDMin: 59 12:32:02 -89.470971 0.8486 MDMin: 60 12:32:02 -89.470949 1.1792 MDMin: 61 12:32:02 -89.471004 0.9024 MDMin: 62 12:32:02 -89.470966 0.7822 MDMin: 63 12:32:02 -89.470998 0.8636 MDMin: 64 12:32:02 -89.470979 1.3092 MDMin: 65 12:32:02 -89.471032 0.9543 MDMin: 66 12:32:02 -89.470995 0.7347 MDMin: 67 12:32:02 -89.471023 0.9414 MDMin: 68 12:32:02 -89.471005 1.2721 MDMin: 69 12:32:02 -89.471058 0.9738 MDMin: 70 12:32:02 -89.471010 0.9780 MDMin: 71 12:32:02 -89.471061 0.9848 MDMin: 72 12:32:02 -89.471025 0.9993 MDMin: 73 12:32:02 -89.471082 0.9718 MDMin: 74 12:32:03 -89.471037 0.9980 MDMin: 75 12:32:03 -89.471097 0.9955 MDMin: 76 12:32:03 -89.471048 0.9833 MDMin: 77 12:32:03 -89.471113 0.9698 MDMin: 78 12:32:03 -89.471056 0.9877 MDMin: 79 12:32:03 -89.471128 0.9365 MDMin: 80 12:32:03 -89.471061 0.9569 MDMin: 81 12:32:03 -89.471138 0.9407 MDMin: 82 12:32:03 -89.471067 0.9576 MDMin: 83 12:32:03 -89.471147 0.9417 MDMin: 84 12:32:03 -89.471072 0.9598 MDMin: 85 12:32:03 -89.471153 0.9636 MDMin: 86 12:32:03 -89.471077 0.9806 MDMin: 87 12:32:03 -89.471159 0.9962 MDMin: 88 12:32:04 -89.471083 1.0925 MDMin: 89 12:32:04 -89.471171 1.3485 MDMin: 90 12:32:04 -89.471092 1.2793 MDMin: 91 12:32:04 -89.471175 0.8308 MDMin: 92 12:32:04 -89.471109 0.7945 MDMin: 93 12:32:04 -89.471163 1.2222 MDMin: 94 12:32:04 -89.471115 1.4488 MDMin: 95 12:32:04 -89.471190 0.9607 MDMin: 96 12:32:04 -89.471121 0.9199 MDMin: 97 12:32:04 -89.471188 1.0850 MDMin: 98 12:32:04 -89.471123 1.2316 MDMin: 99 12:32:04 -89.471201 1.1631 MDMin: 100 12:32:04 -89.471134 1.0708 MDMin: 101 12:32:04 -89.471206 1.0300 MDMin: 102 12:32:04 -89.471137 1.0810 MDMin: 103 12:32:04 -89.471210 1.1795 MDMin: 104 12:32:04 -89.471144 1.2014 MDMin: 105 12:32:05 -89.471220 1.1164 MDMin: 106 12:32:05 -89.471152 1.0653 MDMin: 107 12:32:05 -89.471223 1.1484 MDMin: 108 12:32:05 -89.471156 1.2236 MDMin: 109 12:32:05 -89.471231 1.2414 MDMin: 110 12:32:05 -89.471164 1.2029 MDMin: 111 12:32:05 -89.471237 1.2334 MDMin: 112 12:32:05 -89.471170 1.2647 MDMin: 113 12:32:05 -89.471243 1.3299 MDMin: 114 12:32:05 -89.471178 1.3378 MDMin: 115 12:32:05 -89.471249 1.3414 MDMin: 116 12:32:05 -89.471186 1.4181 MDMin: 117 12:32:05 -89.471253 1.3744 MDMin: 118 12:32:05 -89.471197 1.4326 MDMin: 119 12:32:05 -89.471257 1.3502 MDMin: 120 12:32:06 -89.471210 1.4221 MDMin: 121 12:32:06 -89.471263 1.3351 MDMin: 122 12:32:06 -89.471221 1.3949 MDMin: 123 12:32:06 -89.471270 1.3418 MDMin: 124 12:32:06 -89.471231 1.3954 MDMin: 125 12:32:06 -89.471278 1.3622 MDMin: 126 12:32:06 -89.471241 1.3742 MDMin: 127 12:32:06 -89.471285 1.3732 MDMin: 128 12:32:06 -89.471249 1.4009 MDMin: 129 12:32:06 -89.471293 1.4064 MDMin: 130 12:32:06 -89.471259 1.3858 MDMin: 131 12:32:06 -89.471300 1.3932 MDMin: 132 12:32:06 -89.471266 1.4068 MDMin: 133 12:32:06 -89.471308 1.4178 MDMin: 134 12:32:06 -89.471275 1.3902 MDMin: 135 12:32:06 -89.471316 1.3976 MDMin: 136 12:32:07 -89.471283 1.4129 MDMin: 137 12:32:07 -89.471325 1.4155 MDMin: 138 12:32:07 -89.471292 1.3940 MDMin: 139 12:32:07 -89.471333 1.3974 MDMin: 140 12:32:07 -89.471300 1.4102 MDMin: 141 12:32:07 -89.471341 1.4098 MDMin: 142 12:32:07 -89.471309 1.3972 MDMin: 143 12:32:07 -89.471350 1.3959 MDMin: 144 12:32:07 -89.471317 1.4056 MDMin: 145 12:32:07 -89.471359 1.4039 MDMin: 146 12:32:07 -89.471327 1.3979 MDMin: 147 12:32:07 -89.471368 1.3958 MDMin: 148 12:32:07 -89.471336 1.4009 MDMin: 149 12:32:07 -89.471376 1.3999 MDMin: 150 12:32:08 -89.471345 1.3965 MDMin: 151 12:32:08 -89.471386 1.3949 MDMin: 152 12:32:08 -89.471354 1.3972 MDMin: 153 12:32:08 -89.471395 1.3975 MDMin: 154 12:32:08 -89.471364 1.3948 MDMin: 155 12:32:08 -89.471404 1.3938 MDMin: 156 12:32:08 -89.471373 1.3940 MDMin: 157 12:32:08 -89.471414 1.3953 MDMin: 158 12:32:08 -89.471383 1.3927 MDMin: 159 12:32:08 -89.471423 1.3925 MDMin: 160 12:32:08 -89.471392 1.3911 MDMin: 161 12:32:08 -89.471433 1.3932 MDMin: 162 12:32:08 -89.471402 1.3903 MDMin: 163 12:32:09 -89.471443 1.3910 MDMin: 164 12:32:09 -89.471412 1.3884 MDMin: 165 12:32:09 -89.471453 1.3911 MDMin: 166 12:32:09 -89.471422 1.3877 MDMin: 167 12:32:09 -89.471463 1.3894 MDMin: 168 12:32:09 -89.471432 1.3858 MDMin: 169 12:32:09 -89.471473 1.3892 MDMin: 170 12:32:09 -89.471443 1.3852 MDMin: 171 12:32:09 -89.471483 1.3878 MDMin: 172 12:32:09 -89.471453 1.3834 MDMin: 173 12:32:09 -89.471493 1.3873 MDMin: 174 12:32:10 -89.471463 1.3826 MDMin: 175 12:32:10 -89.471504 1.3862 MDMin: 176 12:32:10 -89.471474 1.3810 MDMin: 177 12:32:11 -89.471514 1.3855 MDMin: 178 12:32:12 -89.471485 1.3802 MDMin: 179 12:32:12 -89.471525 1.3846 MDMin: 180 12:32:12 -89.471496 1.3791 MDMin: 181 12:32:13 -89.471536 1.3839 MDMin: 182 12:32:13 -89.471506 1.3786 MDMin: 183 12:32:14 -89.471547 1.3830 MDMin: 184 12:32:14 -89.471517 1.3777 MDMin: 185 12:32:15 -89.471558 1.3823 MDMin: 186 12:32:16 -89.471528 1.3771 MDMin: 187 12:32:17 -89.471569 1.3815 MDMin: 188 12:32:18 -89.471540 1.3763 MDMin: 189 12:32:19 -89.471580 1.3807 MDMin: 190 12:32:20 -89.471551 1.3757 MDMin: 191 12:32:21 -89.471591 1.3800 MDMin: 192 12:32:21 -89.471562 1.3748 MDMin: 193 12:32:21 -89.471602 1.3791 MDMin: 194 12:32:22 -89.471574 1.3743 MDMin: 195 12:32:22 -89.471614 1.3784 MDMin: 196 12:32:23 -89.471585 1.3735 MDMin: 197 12:32:23 -89.471625 1.3775 MDMin: 198 12:32:24 -89.471597 1.3729 MDMin: 199 12:32:24 -89.471637 1.3769 MDMin: 200 12:32:24 -89.471608 1.3722 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 89.899614 Iterations: 16 Function evaluations: 32 Formation Energy: -0.3660846813399985 Migration Energy: -0.417002129943981 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 12:32:26 -141.875777 0.5728 MDMin: 1 12:32:26 -141.878908 0.5721 MDMin: 2 12:32:27 -141.886803 0.4672 MDMin: 3 12:32:28 -141.894299 0.4920 MDMin: 4 12:32:28 -141.897085 0.2432 MDMin: 5 12:32:28 -141.897897 0.2122 MDMin: 6 12:32:29 -141.898243 0.1109 MDMin: 7 12:32:30 -141.898586 0.0746 MDMin: 8 12:32:30 -141.898824 0.0907 MDMin: 9 12:32:31 -141.898914 0.1111 MDMin: 10 12:32:31 -141.898977 0.1459 MDMin: 11 12:32:32 -141.899049 0.2136 MDMin: 12 12:32:32 -141.899117 0.3463 MDMin: 13 12:32:32 -141.899171 0.5203 MDMin: 14 12:32:32 -141.899211 0.3670 MDMin: 15 12:32:33 -141.899256 0.2822 MDMin: 16 12:32:33 -141.899264 0.2222 MDMin: 17 12:32:33 -141.899279 0.0933 MDMin: 18 12:32:33 -141.899297 0.0689 MDMin: 19 12:32:33 -141.899318 0.0786 MDMin: 20 12:32:34 -141.899339 0.1067 MDMin: 21 12:32:34 -141.899352 0.0913 MDMin: 22 12:32:34 -141.899359 0.0343 MDMin: 23 12:32:34 -141.899369 0.0323 MDMin: 24 12:32:34 -141.899382 0.0298 MDMin: 25 12:32:35 -141.899398 0.0427 MDMin: 26 12:32:35 -141.899413 0.0573 MDMin: 27 12:32:35 -141.899419 0.0273 MDMin: 28 12:32:36 -141.899428 0.0286 MDMin: 29 12:32:36 -141.899439 0.0344 MDMin: 30 12:32:36 -141.899451 0.0486 MDMin: 31 12:32:36 -141.899458 0.0316 MDMin: 32 12:32:37 -141.899465 0.0248 MDMin: 33 12:32:37 -141.899483 0.0247 MDMin: 34 12:32:37 -141.899565 0.0405 MDMin: 35 12:32:37 -141.899989 0.0984 MDMin: 36 12:32:37 -141.901774 0.2112 MDMin: 37 12:32:37 -141.908888 0.4246 MDMin: 38 12:32:37 -141.934286 0.7891 MDMin: 39 12:32:37 -142.012297 1.1671 MDMin: 40 12:32:37 -142.047875 0.8600 MDMin: 41 12:32:38 -142.103054 0.8531 MDMin: 42 12:32:38 -142.113106 0.6063 MDMin: 43 12:32:38 -142.112590 0.7455 MDMin: 44 12:32:38 -142.113038 1.1804 MDMin: 45 12:32:38 -142.113319 0.8305 MDMin: 46 12:32:38 -142.113250 1.0717 MDMin: 47 12:32:38 -142.113239 1.2971 MDMin: 48 12:32:38 -142.113341 1.0914 MDMin: 49 12:32:38 -142.113294 0.7801 MDMin: 50 12:32:39 -142.113331 0.8950 MDMin: 51 12:32:39 -142.113312 1.1697 MDMin: 52 12:32:39 -142.113381 1.0681 MDMin: 53 12:32:39 -142.113330 0.9731 MDMin: 54 12:32:39 -142.113377 1.3489 MDMin: 55 12:32:39 -142.113362 1.4719 MDMin: 56 12:32:39 -142.113423 1.2453 MDMin: 57 12:32:39 -142.113372 1.0364 MDMin: 58 12:32:40 -142.113421 1.3117 MDMin: 59 12:32:40 -142.113407 1.2684 MDMin: 60 12:32:40 -142.113446 0.9592 MDMin: 61 12:32:40 -142.113396 0.9625 MDMin: 62 12:32:40 -142.113449 1.1862 MDMin: 63 12:32:40 -142.113438 0.9252 MDMin: 64 12:32:40 -142.113474 0.5843 MDMin: 65 12:32:40 -142.113421 0.7243 MDMin: 66 12:32:40 -142.113492 0.9505 MDMin: 67 12:32:40 -142.113461 0.7245 MDMin: 68 12:32:41 -142.113509 0.5340 MDMin: 69 12:32:41 -142.113444 0.5935 MDMin: 70 12:32:41 -142.113517 0.7914 MDMin: 71 12:32:41 -142.113471 0.6660 MDMin: 72 12:32:41 -142.113530 0.5327 MDMin: 73 12:32:41 -142.113471 0.5153 MDMin: 74 12:32:41 -142.113525 0.6860 MDMin: 75 12:32:41 -142.113493 0.6055 MDMin: 76 12:32:42 -142.113536 0.5559 MDMin: 77 12:32:42 -142.113502 0.4682 MDMin: 78 12:32:42 -142.113528 0.5985 MDMin: 79 12:32:42 -142.113516 0.5746 MDMin: 80 12:32:42 -142.113541 0.5290 MDMin: 81 12:32:43 -142.113525 0.4397 MDMin: 82 12:32:43 -142.113536 0.5312 MDMin: 83 12:32:43 -142.113533 0.5393 MDMin: 84 12:32:43 -142.113550 0.5095 MDMin: 85 12:32:43 -142.113544 0.4190 MDMin: 86 12:32:43 -142.113547 0.4816 MDMin: 87 12:32:43 -142.113548 0.5057 MDMin: 88 12:32:43 -142.113559 0.4982 MDMin: 89 12:32:44 -142.113561 0.4102 MDMin: 90 12:32:44 -142.113559 0.4430 MDMin: 91 12:32:44 -142.113562 0.4747 MDMin: 92 12:32:44 -142.113569 0.4881 MDMin: 93 12:32:44 -142.113575 0.4104 MDMin: 94 12:32:44 -142.113572 0.4115 MDMin: 95 12:32:44 -142.113576 0.4430 MDMin: 96 12:32:44 -142.113578 0.4763 MDMin: 97 12:32:44 -142.113589 0.4198 MDMin: 98 12:32:45 -142.113585 0.3934 MDMin: 99 12:32:45 -142.113590 0.4031 MDMin: 100 12:32:45 -142.113588 0.4573 MDMin: 101 12:32:45 -142.113601 0.4325 MDMin: 102 12:32:45 -142.113597 0.3977 MDMin: 103 12:32:45 -142.113607 0.3793 MDMin: 104 12:32:45 -142.113598 0.4188 MDMin: 105 12:32:46 -142.113614 0.4234 MDMin: 106 12:32:46 -142.113607 0.4133 MDMin: 107 12:32:46 -142.113623 0.3800 MDMin: 108 12:32:46 -142.113610 0.3841 MDMin: 109 12:32:46 -142.113628 0.3961 MDMin: 110 12:32:46 -142.113617 0.4167 MDMin: 111 12:32:46 -142.113637 0.3973 MDMin: 112 12:32:46 -142.113624 0.3766 MDMin: 113 12:32:46 -142.113644 0.3640 MDMin: 114 12:32:46 -142.113628 0.3771 MDMin: 115 12:32:46 -142.113651 0.3856 MDMin: 116 12:32:46 -142.113635 0.3904 MDMin: 117 12:32:47 -142.113660 0.3767 MDMin: 118 12:32:47 -142.113642 0.3659 MDMin: 119 12:32:47 -142.113667 0.3593 MDMin: 120 12:32:47 -142.113647 0.3618 MDMin: 121 12:32:47 -142.113674 0.3654 MDMin: 122 12:32:47 -142.113654 0.3659 MDMin: 123 12:32:47 -142.113683 0.3606 MDMin: 124 12:32:47 -142.113661 0.3565 MDMin: 125 12:32:48 -142.113690 0.3496 MDMin: 126 12:32:48 -142.113667 0.3534 MDMin: 127 12:32:48 -142.113698 0.3499 MDMin: 128 12:32:48 -142.113674 0.3557 MDMin: 129 12:32:48 -142.113707 0.3474 MDMin: 130 12:32:48 -142.113681 0.3516 MDMin: 131 12:32:48 -142.113716 0.3416 MDMin: 132 12:32:48 -142.113688 0.3492 MDMin: 133 12:32:48 -142.113724 0.3401 MDMin: 134 12:32:49 -142.113695 0.3498 MDMin: 135 12:32:49 -142.113733 0.3390 MDMin: 136 12:32:49 -142.113703 0.3481 MDMin: 137 12:32:49 -142.113742 0.3363 MDMin: 138 12:32:49 -142.113711 0.3464 MDMin: 139 12:32:49 -142.113750 0.3352 MDMin: 140 12:32:49 -142.113719 0.3462 MDMin: 141 12:32:49 -142.113759 0.3354 MDMin: 142 12:32:49 -142.113727 0.3463 MDMin: 143 12:32:49 -142.113768 0.3356 MDMin: 144 12:32:49 -142.113736 0.3463 MDMin: 145 12:32:50 -142.113776 0.3362 MDMin: 146 12:32:50 -142.113745 0.3470 MDMin: 147 12:32:50 -142.113785 0.3377 MDMin: 148 12:32:50 -142.113754 0.3483 MDMin: 149 12:32:50 -142.113793 0.3399 MDMin: 150 12:32:50 -142.113764 0.3501 MDMin: 151 12:32:50 -142.113801 0.3429 MDMin: 152 12:32:50 -142.113774 0.3526 MDMin: 153 12:32:50 -142.113809 0.3470 MDMin: 154 12:32:50 -142.113784 0.3561 MDMin: 155 12:32:51 -142.113817 0.3524 MDMin: 156 12:32:51 -142.113796 0.3606 MDMin: 157 12:32:51 -142.113825 0.3592 MDMin: 158 12:32:51 -142.113807 0.3661 MDMin: 159 12:32:51 -142.113832 0.3675 MDMin: 160 12:32:51 -142.113820 0.3730 MDMin: 161 12:32:51 -142.113839 0.3781 MDMin: 162 12:32:51 -142.113833 0.3820 MDMin: 163 12:32:51 -142.113845 0.3906 MDMin: 164 12:32:51 -142.113847 0.3919 MDMin: 165 12:32:51 -142.113851 0.4021 MDMin: 166 12:32:52 -142.113862 0.3942 MDMin: 167 12:32:52 -142.113857 0.3988 MDMin: 168 12:32:52 -142.113877 0.3934 MDMin: 169 12:32:52 -142.113863 0.3994 MDMin: 170 12:32:52 -142.113891 0.3967 MDMin: 171 12:32:52 -142.113871 0.3878 MDMin: 172 12:32:52 -142.113904 0.3928 MDMin: 173 12:32:52 -142.113881 0.3778 MDMin: 174 12:32:52 -142.113915 0.3973 MDMin: 175 12:32:52 -142.113893 0.3777 MDMin: 176 12:32:52 -142.113923 0.3994 MDMin: 177 12:32:52 -142.113908 0.3750 MDMin: 178 12:32:53 -142.113930 0.4039 MDMin: 179 12:32:53 -142.113924 0.3790 MDMin: 180 12:32:53 -142.113935 0.4114 MDMin: 181 12:32:53 -142.113942 0.3806 MDMin: 182 12:32:53 -142.113940 0.4152 MDMin: 183 12:32:53 -142.113961 0.3836 MDMin: 184 12:32:53 -142.113944 0.4208 MDMin: 185 12:32:53 -142.113980 0.3874 MDMin: 186 12:32:53 -142.113948 0.4220 MDMin: 187 12:32:53 -142.113999 0.3896 MDMin: 188 12:32:53 -142.113954 0.4244 MDMin: 189 12:32:53 -142.114016 0.3970 MDMin: 190 12:32:54 -142.113961 0.4315 MDMin: 191 12:32:54 -142.114033 0.4071 MDMin: 192 12:32:54 -142.113969 0.4446 MDMin: 193 12:32:54 -142.114048 0.4246 MDMin: 194 12:32:54 -142.113977 0.4625 MDMin: 195 12:32:54 -142.114063 0.4382 MDMin: 196 12:32:54 -142.113986 0.4797 MDMin: 197 12:32:54 -142.114078 0.4678 MDMin: 198 12:32:55 -142.113997 0.5102 MDMin: 199 12:32:55 -142.114092 0.5033 MDMin: 200 12:32:55 -142.114011 0.5300 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 142.214847 Iterations: 17 Function evaluations: 34 Formation Energy: -0.36809596253806376 Migration Energy: -0.08929770151570438 Calculating Size 8 ... Step Time Energy fmax MDMin: 0 12:32:55 -211.926183 0.5727 MDMin: 1 12:32:56 -211.929275 0.5719 MDMin: 2 12:32:56 -211.937054 0.4672 MDMin: 3 12:32:56 -211.944439 0.4925 MDMin: 4 12:32:56 -211.947180 0.2403 MDMin: 5 12:32:56 -211.947967 0.2123 MDMin: 6 12:32:56 -211.948203 0.1112 MDMin: 7 12:32:56 -211.948471 0.0724 MDMin: 8 12:32:57 -211.948698 0.0897 MDMin: 9 12:32:57 -211.948798 0.1145 MDMin: 10 12:32:57 -211.948846 0.1446 MDMin: 11 12:32:57 -211.948909 0.2087 MDMin: 12 12:32:57 -211.948974 0.3368 MDMin: 13 12:32:57 -211.949028 0.5161 MDMin: 14 12:32:57 -211.949072 0.3865 MDMin: 15 12:32:57 -211.949125 0.2936 MDMin: 16 12:32:57 -211.949135 0.2338 MDMin: 17 12:32:58 -211.949155 0.0724 MDMin: 18 12:32:58 -211.949178 0.0603 MDMin: 19 12:32:58 -211.949205 0.0628 MDMin: 20 12:32:58 -211.949230 0.1013 MDMin: 21 12:32:58 -211.949244 0.1359 MDMin: 22 12:32:58 -211.949247 0.0596 MDMin: 23 12:32:58 -211.949254 0.0331 MDMin: 24 12:32:58 -211.949262 0.0299 MDMin: 25 12:32:58 -211.949271 0.0342 MDMin: 26 12:32:59 -211.949280 0.0525 MDMin: 27 12:32:59 -211.949287 0.0418 MDMin: 28 12:32:59 -211.949292 0.0283 MDMin: 29 12:32:59 -211.949298 0.0275 MDMin: 30 12:32:59 -211.949305 0.0303 MDMin: 31 12:32:59 -211.949314 0.0407 MDMin: 32 12:32:59 -211.949322 0.0427 MDMin: 33 12:32:59 -211.949330 0.0270 MDMin: 34 12:33:00 -211.949358 0.0281 MDMin: 35 12:33:00 -211.949516 0.0594 MDMin: 36 12:33:00 -211.950480 0.1493 MDMin: 37 12:33:00 -211.954017 0.2987 MDMin: 38 12:33:00 -211.967714 0.5804 MDMin: 39 12:33:00 -212.016521 1.0135 MDMin: 40 12:33:00 -212.079863 1.0482 MDMin: 41 12:33:01 -212.125673 0.8611 MDMin: 42 12:33:01 -212.165339 0.9804 MDMin: 43 12:33:01 -212.164979 0.8596 MDMin: 44 12:33:01 -212.165262 0.8788 MDMin: 45 12:33:01 -212.165367 0.9717 MDMin: 46 12:33:01 -212.165443 1.1540 MDMin: 47 12:33:01 -212.165447 1.2103 MDMin: 48 12:33:02 -212.165442 1.0585 MDMin: 49 12:33:02 -212.165482 1.2293 MDMin: 50 12:33:02 -212.165470 1.1044 MDMin: 51 12:33:02 -212.165499 0.9813 MDMin: 52 12:33:02 -212.165475 1.0211 MDMin: 53 12:33:02 -212.165505 0.9711 MDMin: 54 12:33:02 -212.165485 0.9950 MDMin: 55 12:33:02 -212.165508 1.1527 MDMin: 56 12:33:03 -212.165482 1.1040 MDMin: 57 12:33:03 -212.165513 1.3952 MDMin: 58 12:33:03 -212.165498 1.2578 MDMin: 59 12:33:03 -212.165517 1.0975 MDMin: 60 12:33:03 -212.165493 1.2760 MDMin: 61 12:33:03 -212.165525 1.1596 MDMin: 62 12:33:03 -212.165500 1.0700 MDMin: 63 12:33:04 -212.165513 0.9921 MDMin: 64 12:33:04 -212.165491 1.1610 MDMin: 65 12:33:04 -212.165516 0.9949 MDMin: 66 12:33:04 -212.165494 0.8078 MDMin: 67 12:33:04 -212.165497 0.8919 MDMin: 68 12:33:04 -212.165488 1.0037 MDMin: 69 12:33:04 -212.165501 0.8862 MDMin: 70 12:33:04 -212.165488 0.7639 MDMin: 71 12:33:05 -212.165487 0.7614 MDMin: 72 12:33:05 -212.165484 0.7991 MDMin: 73 12:33:05 -212.165495 0.6899 MDMin: 74 12:33:05 -212.165480 0.6393 MDMin: 75 12:33:05 -212.165489 0.6152 MDMin: 76 12:33:05 -212.165470 0.7147 MDMin: 77 12:33:05 -212.165496 0.6011 MDMin: 78 12:33:06 -212.165462 0.6020 MDMin: 79 12:33:06 -212.165493 0.5458 MDMin: 80 12:33:06 -212.165449 0.6303 MDMin: 81 12:33:06 -212.165495 0.5592 MDMin: 82 12:33:06 -212.165444 0.5614 MDMin: 83 12:33:06 -212.165492 0.5021 MDMin: 84 12:33:06 -212.165432 0.5773 MDMin: 85 12:33:06 -212.165493 0.5225 MDMin: 86 12:33:06 -212.165427 0.5368 MDMin: 87 12:33:07 -212.165492 0.4607 MDMin: 88 12:33:07 -212.165414 0.5371 MDMin: 89 12:33:07 -212.165492 0.4935 MDMin: 90 12:33:07 -212.165409 0.5122 MDMin: 91 12:33:07 -212.165492 0.4362 MDMin: 92 12:33:07 -212.165398 0.4969 MDMin: 93 12:33:07 -212.165490 0.4715 MDMin: 94 12:33:07 -212.165395 0.4887 MDMin: 95 12:33:08 -212.165484 0.3945 MDMin: 96 12:33:08 -212.165375 0.4802 MDMin: 97 12:33:08 -212.165477 0.6510 MDMin: 98 12:33:08 -212.165387 0.7846 MDMin: 99 12:33:08 -212.165472 0.5180 MDMin: 100 12:33:08 -212.165407 0.2318 MDMin: 101 12:33:08 -212.165444 0.1998 MDMin: 102 12:33:08 -212.165391 0.2301 MDMin: 103 12:33:08 -212.165442 0.2201 MDMin: 104 12:33:09 -212.165398 0.1978 MDMin: 105 12:33:09 -212.165426 0.1777 MDMin: 106 12:33:09 -212.165392 0.2042 MDMin: 107 12:33:09 -212.165419 0.3638 MDMin: 108 12:33:09 -212.165394 0.5160 MDMin: 109 12:33:09 -212.165422 0.6618 MDMin: 110 12:33:09 -212.165404 0.5367 MDMin: 111 12:33:09 -212.165431 0.3714 MDMin: 112 12:33:09 -212.165392 0.3876 MDMin: 113 12:33:10 -212.165411 0.5551 MDMin: 114 12:33:10 -212.165401 0.5328 MDMin: 115 12:33:10 -212.165420 0.4698 MDMin: 116 12:33:10 -212.165408 0.3633 MDMin: 117 12:33:10 -212.165401 0.4153 MDMin: 118 12:33:10 -212.165402 0.5123 MDMin: 119 12:33:10 -212.165402 0.5119 MDMin: 120 12:33:10 -212.165413 0.4044 MDMin: 121 12:33:10 -212.165397 0.4073 MDMin: 122 12:33:10 -212.165404 0.4467 MDMin: 123 12:33:11 -212.165391 0.5199 MDMin: 124 12:33:11 -212.165413 0.4476 MDMin: 125 12:33:11 -212.165388 0.4295 MDMin: 126 12:33:11 -212.165412 0.4233 MDMin: 127 12:33:11 -212.165377 0.5135 MDMin: 128 12:33:11 -212.165419 0.4846 MDMin: 129 12:33:11 -212.165375 0.4804 MDMin: 130 12:33:11 -212.165421 0.4475 MDMin: 131 12:33:11 -212.165365 0.5170 MDMin: 132 12:33:12 -212.165424 0.5199 MDMin: 133 12:33:12 -212.165367 0.5081 MDMin: 134 12:33:12 -212.165426 0.4806 MDMin: 135 12:33:12 -212.165364 0.4949 MDMin: 136 12:33:12 -212.165424 0.5167 MDMin: 137 12:33:12 -212.165370 0.4858 MDMin: 138 12:33:12 -212.165425 0.4705 MDMin: 139 12:33:12 -212.165372 0.4629 MDMin: 140 12:33:12 -212.165424 0.4797 MDMin: 141 12:33:13 -212.165377 0.4698 MDMin: 142 12:33:13 -212.165426 0.4617 MDMin: 143 12:33:13 -212.165379 0.4512 MDMin: 144 12:33:13 -212.165425 0.4670 MDMin: 145 12:33:13 -212.165383 0.4683 MDMin: 146 12:33:13 -212.165425 0.4786 MDMin: 147 12:33:13 -212.165387 0.4708 MDMin: 148 12:33:13 -212.165425 0.4877 MDMin: 149 12:33:13 -212.165390 0.4940 MDMin: 150 12:33:14 -212.165428 0.5000 MDMin: 151 12:33:14 -212.165393 0.4999 MDMin: 152 12:33:14 -212.165432 0.4914 MDMin: 153 12:33:14 -212.165394 0.5007 MDMin: 154 12:33:14 -212.165441 0.4762 MDMin: 155 12:33:14 -212.165395 0.4709 MDMin: 156 12:33:14 -212.165448 0.4532 MDMin: 157 12:33:14 -212.165398 0.4471 MDMin: 158 12:33:15 -212.165455 0.4317 MDMin: 159 12:33:15 -212.165402 0.4193 MDMin: 160 12:33:15 -212.165461 0.4161 MDMin: 161 12:33:15 -212.165407 0.4062 MDMin: 162 12:33:15 -212.165465 0.4071 MDMin: 163 12:33:15 -212.165414 0.3927 MDMin: 164 12:33:15 -212.165469 0.3980 MDMin: 165 12:33:15 -212.165420 0.3862 MDMin: 166 12:33:15 -212.165473 0.3931 MDMin: 167 12:33:15 -212.165427 0.3790 MDMin: 168 12:33:16 -212.165477 0.3871 MDMin: 169 12:33:16 -212.165434 0.3747 MDMin: 170 12:33:16 -212.165481 0.3838 MDMin: 171 12:33:16 -212.165442 0.3705 MDMin: 172 12:33:16 -212.165485 0.3795 MDMin: 173 12:33:16 -212.165449 0.3672 MDMin: 174 12:33:16 -212.165489 0.3770 MDMin: 175 12:33:16 -212.165456 0.3632 MDMin: 176 12:33:16 -212.165493 0.3719 MDMin: 177 12:33:16 -212.165464 0.3582 MDMin: 178 12:33:17 -212.165497 0.3683 MDMin: 179 12:33:17 -212.165471 0.3561 MDMin: 180 12:33:17 -212.165502 0.3656 MDMin: 181 12:33:17 -212.165479 0.3528 MDMin: 182 12:33:17 -212.165507 0.3626 MDMin: 183 12:33:17 -212.165486 0.3508 MDMin: 184 12:33:17 -212.165512 0.3607 MDMin: 185 12:33:17 -212.165494 0.3487 MDMin: 186 12:33:17 -212.165517 0.3582 MDMin: 187 12:33:18 -212.165502 0.3466 MDMin: 188 12:33:18 -212.165523 0.3564 MDMin: 189 12:33:18 -212.165510 0.3444 MDMin: 190 12:33:18 -212.165529 0.3542 MDMin: 191 12:33:18 -212.165518 0.3429 MDMin: 192 12:33:18 -212.165535 0.3530 MDMin: 193 12:33:18 -212.165526 0.3413 MDMin: 194 12:33:18 -212.165541 0.3514 MDMin: 195 12:33:18 -212.165534 0.3401 MDMin: 196 12:33:18 -212.165547 0.3505 MDMin: 197 12:33:19 -212.165542 0.3391 MDMin: 198 12:33:19 -212.165553 0.3492 MDMin: 199 12:33:19 -212.165551 0.3376 MDMin: 200 12:33:19 -212.165560 0.3477 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 212.270134 Iterations: 17 Function evaluations: 34 Formation Energy: -0.3696402635394236 Migration Energy: -0.09330444367918744 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, -0.417002129943981, -0.3660846813399985] [7, -0.08929770151570438, -0.36809596253806376] [8, -0.09330444367918744, -0.3696402635394236] [Extrapolation] Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.417002129943981, -0.08929770151570438] Fitting Results: (array([ 0.46805786, -191.17295822]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.08929770151570438, -0.09330444367918744] Fitting Results: (array([-0.10143647, 4.16359782]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.417002129943981, -0.08929770151570438, -0.09330444367918744] Fitting Results: (array([ 0.20902394, -129.14817976]), array([0.00941502]), 2, array([1.73205949, 0.00191729])) Fitting w/ 2 points, including orders [0, 3] Fit with Size: [6 7] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545]] Data for Fitting: [-0.3660846813399985, -0.36809596253806376] Fitting Results: (array([-0.37151672, 1.17332127]), array([], dtype=float64), 2, array([1.41422363e+00, 1.21209807e-03])) Fit with Size: [7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.36809596253806376, -0.3696402635394236] Fitting Results: (array([-0.37277455, 1.60475719]), array([], dtype=float64), 2, array([1.41421775e+00, 6.80465857e-04])) Fitting w/ 3 points, including orders [0, 3] Fit with Size: [6 7 8] Orders: [0, 3] Matrix A (Ax = y): [[1. 0.00462963] [1. 0.00291545] [1. 0.00195312]] Data for Fitting: [-0.3660846813399985, -0.36809596253806376, -0.3696402635394236] Fitting Results: (array([-0.37208885, 1.31031415]), array([4.59289655e-08]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [-0.10143647067371228, 0.3104604068451515] Vacancy Formation Energy: [-0.37277455492088174, 0.0006857076466264544] 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" -0.10143647067371228 "source-unit" "eV" "source-std-uncert-value" 0.3104604068451515 } "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" [ "sc" ] } "host-a" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "host-b" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "host-c" { "source-value" 2.149376139044762 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } } { "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" -0.37277455492088174 "source-unit" "eV" "source-std-uncert-value" 0.0006857076466264544 } "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" [ "sc" ] } "host-a" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "host-b" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "host-c" { "source-value" 2.149376139044762 "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" "Pm-3m" } "host-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "host-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "host-wyckoff-species" { "source-value" [ "O" ] } "reservoir-cohesive-potential-energy" { "source-value" -0.41449547716198293 "source-unit" "eV" } "reservoir-short-name" { "source-value" [ "sc" ] } "reservoir-cauchy-stress" { "source-value" [ 0.0 0.0 0.0 0.0 0.0 0.0 ] "source-unit" "GPa" } "reservoir-a" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "reservoir-b" { "source-value" 2.149376139044762 "source-unit" "angstrom" } "reservoir-c" { "source-value" 2.149376139044762 "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" "Pm-3m" } "reservoir-wyckoff-multiplicity-and-letter" { "source-value" [ "1a" ] } "reservoir-wyckoff-coordinates" { "source-value" [ [ 0.0 0.0 0.0 ] ] } "reservoir-wyckoff-species" { "source-value" [ "O" ] } } ]