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 Sim_LAMMPS_ReaxFF_BrugnoliMiyataniAkaji_SiCeNaClHO_2023__SM_282799919035_000 sc [4.45859469473362] 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 15:23:39 -25.450093 0.0051 MDMin: 1 15:23:40 -25.450099 0.0051 MDMin: 2 15:23:40 -25.450118 0.0051 MDMin: 3 15:23:40 -25.450149 0.0051 MDMin: 4 15:23:41 -25.450193 0.0051 MDMin: 5 15:23:42 -25.450249 0.0051 MDMin: 6 15:23:43 -25.450316 0.0051 MDMin: 7 15:23:46 -25.450394 0.0051 MDMin: 8 15:23:47 -25.450483 0.0051 MDMin: 9 15:23:49 -25.450583 0.0051 MDMin: 10 15:23:50 -25.450692 0.0051 MDMin: 11 15:23:52 -25.450811 0.0051 MDMin: 12 15:23:53 -25.450938 0.0051 MDMin: 13 15:23:55 -25.451073 0.0050 MDMin: 14 15:23:56 -25.451215 0.0050 MDMin: 15 15:23:57 -25.451364 0.0050 MDMin: 16 15:23:58 -25.451519 0.0050 MDMin: 17 15:23:59 -25.451679 0.0050 MDMin: 18 15:24:00 -25.451844 0.0049 MDMin: 19 15:24:01 -25.452013 0.0049 MDMin: 20 15:24:03 -25.452186 0.0049 MDMin: 21 15:24:04 -25.452361 0.0049 MDMin: 22 15:24:05 -25.452539 0.0048 MDMin: 23 15:24:06 -25.452720 0.0048 MDMin: 24 15:24:08 -25.452902 0.0047 MDMin: 25 15:24:09 -25.453085 0.0047 MDMin: 26 15:24:10 -25.453269 0.0047 MDMin: 27 15:24:12 -25.453454 0.0046 MDMin: 28 15:24:13 -25.453639 0.0046 MDMin: 29 15:24:14 -25.453825 0.0045 MDMin: 30 15:24:16 -25.454010 0.0044 MDMin: 31 15:24:17 -25.454196 0.0044 MDMin: 32 15:24:18 -25.454381 0.0043 MDMin: 33 15:24:20 -25.454566 0.0042 MDMin: 34 15:24:21 -25.454750 0.0042 MDMin: 35 15:24:23 -25.454935 0.0042 MDMin: 36 15:24:24 -25.455119 0.0042 MDMin: 37 15:24:26 -25.455302 0.0042 MDMin: 38 15:24:27 -25.455486 0.0043 MDMin: 39 15:24:28 -25.455670 0.0043 MDMin: 40 15:24:29 -25.455853 0.0044 MDMin: 41 15:24:30 -25.456037 0.0044 MDMin: 42 15:24:32 -25.456222 0.0045 MDMin: 43 15:24:34 -25.456408 0.0045 MDMin: 44 15:24:35 -25.456594 0.0046 MDMin: 45 15:24:37 -25.456782 0.0046 MDMin: 46 15:24:38 -25.456971 0.0047 MDMin: 47 15:24:40 -25.457162 0.0048 MDMin: 48 15:24:41 -25.457354 0.0048 MDMin: 49 15:24:43 -25.457549 0.0049 MDMin: 50 15:24:45 -25.457746 0.0049 MDMin: 51 15:24:46 -25.457946 0.0050 MDMin: 52 15:24:46 -25.458148 0.0050 MDMin: 53 15:24:47 -25.458353 0.0051 MDMin: 54 15:24:49 -25.458561 0.0051 MDMin: 55 15:24:50 -25.458772 0.0052 MDMin: 56 15:24:51 -25.458986 0.0052 MDMin: 57 15:24:52 -25.459203 0.0053 MDMin: 58 15:24:54 -25.459422 0.0053 MDMin: 59 15:24:55 -25.459645 0.0054 MDMin: 60 15:24:56 -25.459870 0.0054 MDMin: 61 15:24:57 -25.460098 0.0054 MDMin: 62 15:24:57 -25.460329 0.0055 MDMin: 63 15:24:57 -25.460562 0.0055 MDMin: 64 15:24:58 -25.460797 0.0055 MDMin: 65 15:25:00 -25.461033 0.0056 MDMin: 66 15:25:01 -25.461272 0.0056 MDMin: 67 15:25:02 -25.461511 0.0056 MDMin: 68 15:25:02 -25.461752 0.0056 MDMin: 69 15:25:03 -25.461993 0.0057 MDMin: 70 15:25:04 -25.462235 0.0057 MDMin: 71 15:25:05 -25.462477 0.0057 MDMin: 72 15:25:06 -25.462719 0.0057 MDMin: 73 15:25:08 -25.462961 0.0057 MDMin: 74 15:25:09 -25.463201 0.0057 MDMin: 75 15:25:11 -25.463441 0.0057 MDMin: 76 15:25:12 -25.463535 0.0153 MDMin: 77 15:25:13 -25.463443 0.0082 MDMin: 78 15:25:14 -25.463395 0.0056 MDMin: 79 15:25:17 -25.463370 0.0056 MDMin: 80 15:25:18 -25.463357 0.0056 MDMin: 81 15:25:20 -25.463350 0.0056 MDMin: 82 15:25:21 -25.463347 0.0056 MDMin: 83 15:25:22 -25.463347 0.0055 MDMin: 84 15:25:24 -25.463347 0.0055 MDMin: 85 15:25:25 -25.463349 0.0055 MDMin: 86 15:25:27 -25.463352 0.0054 MDMin: 87 15:25:28 -25.463355 0.0054 MDMin: 88 15:25:30 -25.463359 0.0054 MDMin: 89 15:25:31 -25.463363 0.0053 MDMin: 90 15:25:32 -25.463367 0.0053 MDMin: 91 15:25:34 -25.463371 0.0052 MDMin: 92 15:25:35 -25.463375 0.0052 MDMin: 93 15:25:37 -25.463379 0.0051 MDMin: 94 15:25:38 -25.463384 0.0050 MDMin: 95 15:25:38 -25.463388 0.0050 MDMin: 96 15:25:39 -25.463392 0.0049 MDMin: 97 15:25:41 -25.463396 0.0048 MDMin: 98 15:25:42 -25.463400 0.0047 MDMin: 99 15:25:44 -25.463404 0.0046 MDMin: 100 15:25:46 -25.463408 0.0046 MDMin: 101 15:25:47 -25.463412 0.0045 MDMin: 102 15:25:49 -25.463416 0.0044 MDMin: 103 15:25:50 -25.463420 0.0043 MDMin: 104 15:25:51 -25.463423 0.0042 MDMin: 105 15:25:53 -25.463427 0.0041 MDMin: 106 15:25:54 -25.463430 0.0039 MDMin: 107 15:25:55 -25.463434 0.0038 MDMin: 108 15:25:56 -25.463437 0.0037 MDMin: 109 15:25:57 -25.463441 0.0037 MDMin: 110 15:25:58 -25.463444 0.0036 MDMin: 111 15:25:58 -25.463447 0.0035 MDMin: 112 15:25:59 -25.463450 0.0035 MDMin: 113 15:26:00 -25.463453 0.0034 MDMin: 114 15:26:00 -25.463456 0.0033 MDMin: 115 15:26:01 -25.463459 0.0032 MDMin: 116 15:26:02 -25.463462 0.0031 MDMin: 117 15:26:03 -25.463464 0.0030 MDMin: 118 15:26:04 -25.463467 0.0029 MDMin: 119 15:26:06 -25.463470 0.0028 MDMin: 120 15:26:06 -25.463472 0.0028 MDMin: 121 15:26:08 -25.463475 0.0029 MDMin: 122 15:26:09 -25.463477 0.0029 MDMin: 123 15:26:11 -25.463480 0.0029 MDMin: 124 15:26:13 -25.463483 0.0030 MDMin: 125 15:26:14 -25.463486 0.0030 MDMin: 126 15:26:16 -25.463489 0.0030 MDMin: 127 15:26:18 -25.463492 0.0030 MDMin: 128 15:26:19 -25.463496 0.0030 MDMin: 129 15:26:21 -25.463500 0.0029 MDMin: 130 15:26:22 -25.463505 0.0029 MDMin: 131 15:26:23 -25.463510 0.0028 MDMin: 132 15:26:24 -25.463517 0.0027 MDMin: 133 15:26:25 -25.463524 0.0026 MDMin: 134 15:26:26 -25.463531 0.0025 MDMin: 135 15:26:28 -25.463540 0.0024 MDMin: 136 15:26:30 -25.463550 0.0023 MDMin: 137 15:26:32 -25.463562 0.0022 MDMin: 138 15:26:33 -25.463574 0.0024 MDMin: 139 15:26:34 -25.463589 0.0025 MDMin: 140 15:26:35 -25.463604 0.0027 MDMin: 141 15:26:37 -25.463621 0.0029 MDMin: 142 15:26:38 -25.463640 0.0030 MDMin: 143 15:26:39 -25.463661 0.0032 MDMin: 144 15:26:40 -25.463683 0.0035 MDMin: 145 15:26:41 -25.463707 0.0037 MDMin: 146 15:26:42 -25.463733 0.0039 MDMin: 147 15:26:43 -25.463760 0.0041 MDMin: 148 15:26:45 -25.463789 0.0043 MDMin: 149 15:26:46 -25.463819 0.0044 MDMin: 150 15:26:47 -25.463822 0.0593 MDMin: 151 15:26:48 -25.463810 0.0046 MDMin: 152 15:26:49 -25.463810 0.0046 MDMin: 153 15:26:50 -25.463810 0.0046 MDMin: 154 15:26:50 -25.463810 0.0047 MDMin: 155 15:26:51 -25.463810 0.0047 MDMin: 156 15:26:52 -25.463810 0.0047 MDMin: 157 15:26:53 -25.463811 0.0047 MDMin: 158 15:26:54 -25.463811 0.0047 MDMin: 159 15:26:55 -25.463812 0.0047 MDMin: 160 15:26:56 -25.463813 0.0047 MDMin: 161 15:26:56 -25.463815 0.0047 MDMin: 162 15:26:57 -25.463817 0.0558 MDMin: 163 15:26:57 -25.463810 0.0047 MDMin: 164 15:26:57 -25.463810 0.0047 MDMin: 165 15:26:58 -25.463810 0.0047 MDMin: 166 15:26:58 -25.463811 0.0047 MDMin: 167 15:26:59 -25.463811 0.0047 MDMin: 168 15:26:59 -25.463812 0.0047 MDMin: 169 15:26:59 -25.463813 0.0047 MDMin: 170 15:27:00 -25.463814 0.0553 MDMin: 171 15:27:01 -25.463809 0.0047 MDMin: 172 15:27:01 -25.463809 0.0047 MDMin: 173 15:27:02 -25.463809 0.0047 MDMin: 174 15:27:02 -25.463809 0.0047 MDMin: 175 15:27:02 -25.463810 0.0047 MDMin: 176 15:27:03 -25.463811 0.0047 MDMin: 177 15:27:04 -25.463811 0.0047 MDMin: 178 15:27:05 -25.463811 0.0550 MDMin: 179 15:27:05 -25.463807 0.0047 MDMin: 180 15:27:07 -25.463807 0.0047 MDMin: 181 15:27:09 -25.463808 0.0047 MDMin: 182 15:27:10 -25.463808 0.0048 MDMin: 183 15:27:12 -25.463808 0.0048 MDMin: 184 15:27:13 -25.463809 0.0048 MDMin: 185 15:27:14 -25.463809 0.0547 MDMin: 186 15:27:15 -25.463805 0.0048 MDMin: 187 15:27:17 -25.463805 0.0048 MDMin: 188 15:27:18 -25.463805 0.0048 MDMin: 189 15:27:20 -25.463806 0.0048 MDMin: 190 15:27:21 -25.463806 0.0048 MDMin: 191 15:27:23 -25.463807 0.0048 MDMin: 192 15:27:24 -25.463807 0.0543 MDMin: 193 15:27:25 -25.463803 0.0048 MDMin: 194 15:27:27 -25.463803 0.0048 MDMin: 195 15:27:28 -25.463803 0.0048 MDMin: 196 15:27:29 -25.463803 0.0048 MDMin: 197 15:27:29 -25.463804 0.0048 MDMin: 198 15:27:30 -25.463805 0.0048 MDMin: 199 15:27:30 -25.463805 0.0048 MDMin: 200 15:27:31 -25.463805 0.0541 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 25.472914 Iterations: 14 Function evaluations: 28 Formation Energy: -0.025706390161591486 Migration Energy: -0.010744816087964182 Calculating Size 7 ... Step Time Energy fmax MDMin: 0 15:27:45 -40.452946 0.0145 MDMin: 1 15:27:46 -40.453025 0.0145 MDMin: 2 15:27:47 -40.453262 0.0144 MDMin: 3 15:27:49 -40.453654 0.0143 MDMin: 4 15:27:50 -40.454195 0.0142 MDMin: 5 15:27:52 -40.454877 0.0140 MDMin: 6 15:27:53 -40.455692 0.0139 MDMin: 7 15:27:55 -40.456628 0.0136 MDMin: 8 15:27:56 -40.457674 0.0134 MDMin: 9 15:27:58 -40.458817 0.0131 MDMin: 10 15:27:59 -40.460044 0.0128 MDMin: 11 15:28:01 -40.461344 0.0124 MDMin: 12 15:28:02 -40.462702 0.0120 MDMin: 13 15:28:02 -40.464108 0.0117 MDMin: 14 15:28:03 -40.465551 0.0112 MDMin: 15 15:28:04 -40.467019 0.0108 MDMin: 16 15:28:05 -40.468505 0.0104 MDMin: 17 15:28:05 -40.469999 0.0099 MDMin: 18 15:28:06 -40.471494 0.0095 MDMin: 19 15:28:08 -40.472985 0.0090 MDMin: 20 15:28:09 -40.474466 0.0086 MDMin: 21 15:28:11 -40.475933 0.0081 MDMin: 22 15:28:12 -40.477381 0.0077 MDMin: 23 15:28:14 -40.478808 0.0073 MDMin: 24 15:28:14 -40.480212 0.0068 MDMin: 25 15:28:15 -40.481589 0.0064 MDMin: 26 15:28:16 -40.482938 0.0062 MDMin: 27 15:28:17 -40.484259 0.0061 MDMin: 28 15:28:18 -40.485549 0.0060 MDMin: 29 15:28:20 -40.486808 0.0059 MDMin: 30 15:28:21 -40.488035 0.0058 MDMin: 31 15:28:22 -40.489231 0.0057 MDMin: 32 15:28:23 -40.490396 0.0055 MDMin: 33 15:28:24 -40.491529 0.0054 MDMin: 34 15:28:25 -40.492631 0.0053 MDMin: 35 15:28:25 -40.493703 0.0052 MDMin: 36 15:28:26 -40.494745 0.0051 MDMin: 37 15:28:28 -40.495758 0.0050 MDMin: 38 15:28:29 -40.496743 0.0049 MDMin: 39 15:28:30 -40.497701 0.0048 MDMin: 40 15:28:31 -40.498632 0.0047 MDMin: 41 15:28:31 -40.499536 0.0047 MDMin: 42 15:28:32 -40.500416 0.0046 MDMin: 43 15:28:33 -40.501271 0.0045 MDMin: 44 15:28:34 -40.502102 0.0044 MDMin: 45 15:28:35 -40.502910 0.0043 MDMin: 46 15:28:35 -40.503695 0.0042 MDMin: 47 15:28:36 -40.504458 0.0041 MDMin: 48 15:28:37 -40.505199 0.0040 MDMin: 49 15:28:37 -40.505919 0.0039 MDMin: 50 15:28:38 -40.506618 0.0039 MDMin: 51 15:28:38 -40.507296 0.0038 MDMin: 52 15:28:39 -40.507953 0.0037 MDMin: 53 15:28:40 -40.508589 0.0037 MDMin: 54 15:28:40 -40.509203 0.0037 MDMin: 55 15:28:41 -40.509794 0.0038 MDMin: 56 15:28:42 -40.510353 0.0043 MDMin: 57 15:28:43 -40.510865 0.0049 MDMin: 58 15:28:43 -40.511294 0.0054 MDMin: 59 15:28:44 -40.511610 0.0046 MDMin: 60 15:28:44 -40.511855 0.0034 MDMin: 61 15:28:45 -40.512081 0.0029 MDMin: 62 15:28:45 -40.512302 0.0027 MDMin: 63 15:28:46 -40.512523 0.0025 MDMin: 64 15:28:47 -40.512742 0.0025 MDMin: 65 15:28:47 -40.512960 0.0024 MDMin: 66 15:28:48 -40.513177 0.0023 MDMin: 67 15:28:48 -40.513393 0.0023 MDMin: 68 15:28:49 -40.513608 0.0022 MDMin: 69 15:28:50 -40.513821 0.0021 MDMin: 70 15:28:51 -40.514034 0.0021 MDMin: 71 15:28:52 -40.514245 0.0020 MDMin: 72 15:28:53 -40.514455 0.0020 MDMin: 73 15:28:55 -40.514664 0.0019 MDMin: 74 15:28:56 -40.514871 0.0018 MDMin: 75 15:28:57 -40.515076 0.0018 MDMin: 76 15:28:57 -40.515279 0.0017 MDMin: 77 15:28:57 -40.515481 0.0017 MDMin: 78 15:28:58 -40.515680 0.0016 MDMin: 79 15:28:59 -40.515876 0.0016 MDMin: 80 15:29:00 -40.516070 0.0016 MDMin: 81 15:29:01 -40.516260 0.0016 MDMin: 82 15:29:02 -40.516446 0.0016 MDMin: 83 15:29:04 -40.516629 0.0016 MDMin: 84 15:29:05 -40.516807 0.0015 MDMin: 85 15:29:06 -40.516981 0.0015 MDMin: 86 15:29:08 -40.517151 0.0014 MDMin: 87 15:29:08 -40.517316 0.0014 MDMin: 88 15:29:09 -40.517478 0.0013 MDMin: 89 15:29:10 -40.517637 0.0013 MDMin: 90 15:29:10 -40.517792 0.0013 MDMin: 91 15:29:11 -40.517945 0.0013 MDMin: 92 15:29:11 -40.518095 0.0013 MDMin: 93 15:29:12 -40.518242 0.0013 MDMin: 94 15:29:13 -40.518388 0.0013 MDMin: 95 15:29:14 -40.518532 0.0013 MDMin: 96 15:29:15 -40.518673 0.0014 MDMin: 97 15:29:16 -40.518813 0.0014 MDMin: 98 15:29:17 -40.518951 0.0014 MDMin: 99 15:29:18 -40.519087 0.0014 MDMin: 100 15:29:19 -40.519222 0.0014 MDMin: 101 15:29:19 -40.519355 0.0014 MDMin: 102 15:29:19 -40.519486 0.0014 MDMin: 103 15:29:20 -40.519616 0.0014 MDMin: 104 15:29:20 -40.519744 0.0014 MDMin: 105 15:29:21 -40.519871 0.0014 MDMin: 106 15:29:22 -40.519996 0.0015 MDMin: 107 15:29:23 -40.520120 0.0015 MDMin: 108 15:29:24 -40.520243 0.0015 MDMin: 109 15:29:25 -40.520364 0.0015 MDMin: 110 15:29:26 -40.520483 0.0015 MDMin: 111 15:29:27 -40.520602 0.0015 MDMin: 112 15:29:28 -40.520719 0.0015 MDMin: 113 15:29:28 -40.520835 0.0015 MDMin: 114 15:29:30 -40.520949 0.0016 MDMin: 115 15:29:31 -40.521063 0.0016 MDMin: 116 15:29:32 -40.521175 0.0016 MDMin: 117 15:29:33 -40.521286 0.0016 MDMin: 118 15:29:35 -40.521396 0.0016 MDMin: 119 15:29:36 -40.521505 0.0016 MDMin: 120 15:29:37 -40.521613 0.0016 MDMin: 121 15:29:38 -40.521720 0.0016 MDMin: 122 15:29:40 -40.521825 0.0017 MDMin: 123 15:29:41 -40.521930 0.0017 MDMin: 124 15:29:42 -40.522034 0.0017 MDMin: 125 15:29:43 -40.522137 0.0017 MDMin: 126 15:29:45 -40.522238 0.0017 MDMin: 127 15:29:46 -40.522339 0.0017 MDMin: 128 15:29:48 -40.522440 0.0017 MDMin: 129 15:29:49 -40.522539 0.0018 MDMin: 130 15:29:49 -40.522637 0.0018 MDMin: 131 15:29:50 -40.522735 0.0018 MDMin: 132 15:29:50 -40.522831 0.0018 MDMin: 133 15:29:51 -40.522927 0.0018 MDMin: 134 15:29:53 -40.523023 0.0018 MDMin: 135 15:29:54 -40.523117 0.0018 MDMin: 136 15:29:55 -40.523211 0.0019 MDMin: 137 15:29:56 -40.523304 0.0019 MDMin: 138 15:29:57 -40.523397 0.0019 MDMin: 139 15:29:58 -40.523489 0.0019 MDMin: 140 15:29:59 -40.523580 0.0019 MDMin: 141 15:30:00 -40.523671 0.0019 MDMin: 142 15:30:01 -40.523761 0.0019 MDMin: 143 15:30:03 -40.523850 0.0020 MDMin: 144 15:30:04 -40.523939 0.0020 MDMin: 145 15:30:05 -40.524028 0.0020 MDMin: 146 15:30:07 -40.524116 0.0020 MDMin: 147 15:30:08 -40.524203 0.0020 MDMin: 148 15:30:09 -40.524290 0.0020 MDMin: 149 15:30:10 -40.524377 0.0020 MDMin: 150 15:30:11 -40.524463 0.0021 MDMin: 151 15:30:13 -40.524549 0.0021 MDMin: 152 15:30:14 -40.524634 0.0021 MDMin: 153 15:30:15 -40.524719 0.0021 MDMin: 154 15:30:16 -40.524804 0.0021 MDMin: 155 15:30:17 -40.524888 0.0021 MDMin: 156 15:30:18 -40.524972 0.0021 MDMin: 157 15:30:19 -40.525056 0.0022 MDMin: 158 15:30:20 -40.525139 0.0022 MDMin: 159 15:30:21 -40.525222 0.0022 MDMin: 160 15:30:22 -40.525305 0.0022 MDMin: 161 15:30:23 -40.525388 0.0022 MDMin: 162 15:30:24 -40.525470 0.0022 MDMin: 163 15:30:24 -40.525552 0.0022 MDMin: 164 15:30:25 -40.525634 0.0023 MDMin: 165 15:30:25 -40.525716 0.0023 MDMin: 166 15:30:26 -40.525797 0.0023 MDMin: 167 15:30:26 -40.525878 0.0023 MDMin: 168 15:30:27 -40.525960 0.0023 MDMin: 169 15:30:27 -40.526041 0.0023 MDMin: 170 15:30:28 -40.526122 0.0023 MDMin: 171 15:30:29 -40.526202 0.0024 MDMin: 172 15:30:30 -40.526283 0.0024 MDMin: 173 15:30:31 -40.526363 0.0024 MDMin: 174 15:30:32 -40.526444 0.0024 MDMin: 175 15:30:33 -40.526524 0.0024 MDMin: 176 15:30:34 -40.526605 0.0024 MDMin: 177 15:30:34 -40.526685 0.0024 MDMin: 178 15:30:35 -40.526765 0.0025 MDMin: 179 15:30:35 -40.526845 0.0025 MDMin: 180 15:30:35 -40.526925 0.0025 MDMin: 181 15:30:36 -40.527005 0.0025 MDMin: 182 15:30:37 -40.527086 0.0025 MDMin: 183 15:30:37 -40.527166 0.0025 MDMin: 184 15:30:37 -40.527246 0.0025 MDMin: 185 15:30:38 -40.527326 0.0026 MDMin: 186 15:30:39 -40.527406 0.0026 MDMin: 187 15:30:40 -40.527481 0.0102 MDMin: 188 15:30:40 -40.527519 0.0102 MDMin: 189 15:30:41 -40.527541 0.0095 MDMin: 190 15:30:41 -40.527566 0.0088 MDMin: 191 15:30:42 -40.527593 0.0091 MDMin: 192 15:30:42 -40.527610 0.0082 MDMin: 193 15:30:44 -40.527621 0.0087 MDMin: 194 15:30:45 -40.527629 0.0085 MDMin: 195 15:30:46 -40.527639 0.0083 MDMin: 196 15:30:48 -40.527652 0.0081 MDMin: 197 15:30:49 -40.527661 0.0081 MDMin: 198 15:30:51 -40.527667 0.0079 MDMin: 199 15:30:52 -40.527676 0.0080 MDMin: 200 15:30:53 -40.527683 0.0078 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 40.527697 Iterations: 15 Function evaluations: 30 Formation Energy: -0.07593897681367423 Migration Energy: 0.009964346482135511 Calculating Size 8 ... Step Time Energy fmax MDMin: 0 15:31:12 -60.477056 0.0125 MDMin: 1 15:31:14 -60.477115 0.0125 MDMin: 2 15:31:16 -60.477292 0.0124 MDMin: 3 15:31:18 -60.477583 0.0124 MDMin: 4 15:31:19 -60.477985 0.0123 MDMin: 5 15:31:20 -60.478491 0.0122 MDMin: 6 15:31:23 -60.479094 0.0120 MDMin: 7 15:31:24 -60.479787 0.0119 MDMin: 8 15:31:25 -60.480559 0.0117 MDMin: 9 15:31:26 -60.481401 0.0115 MDMin: 10 15:31:26 -60.482305 0.0113 MDMin: 11 15:31:27 -60.483259 0.0111 MDMin: 12 15:31:28 -60.484255 0.0108 MDMin: 13 15:31:28 -60.485284 0.0105 MDMin: 14 15:31:30 -60.486339 0.0102 MDMin: 15 15:31:31 -60.487411 0.0099 MDMin: 16 15:31:33 -60.488496 0.0096 MDMin: 17 15:31:33 -60.489587 0.0092 MDMin: 18 15:31:36 -60.490681 0.0089 MDMin: 19 15:31:37 -60.491773 0.0085 MDMin: 20 15:31:39 -60.492862 0.0082 MDMin: 21 15:31:41 -60.493944 0.0078 MDMin: 22 15:31:43 -60.495017 0.0074 MDMin: 23 15:31:44 -60.496081 0.0074 MDMin: 24 15:31:45 -60.497133 0.0074 MDMin: 25 15:31:45 -60.498173 0.0074 MDMin: 26 15:31:46 -60.499199 0.0074 MDMin: 27 15:31:47 -60.500210 0.0074 MDMin: 28 15:31:49 -60.501205 0.0074 MDMin: 29 15:31:51 -60.502184 0.0074 MDMin: 30 15:31:51 -60.503146 0.0074 MDMin: 31 15:31:52 -60.504090 0.0074 MDMin: 32 15:31:52 -60.505016 0.0074 MDMin: 33 15:31:53 -60.505923 0.0074 MDMin: 34 15:31:54 -60.506811 0.0074 MDMin: 35 15:31:55 -60.507681 0.0074 MDMin: 36 15:31:56 -60.508531 0.0074 MDMin: 37 15:31:57 -60.509363 0.0074 MDMin: 38 15:31:59 -60.510176 0.0074 MDMin: 39 15:32:00 -60.510971 0.0074 MDMin: 40 15:32:01 -60.511746 0.0074 MDMin: 41 15:32:03 -60.512502 0.0074 MDMin: 42 15:32:04 -60.513240 0.0074 MDMin: 43 15:32:07 -60.513957 0.0074 MDMin: 44 15:32:09 -60.514655 0.0073 MDMin: 45 15:32:11 -60.515333 0.0073 MDMin: 46 15:32:13 -60.515989 0.0073 MDMin: 47 15:32:15 -60.516625 0.0073 MDMin: 48 15:32:18 -60.517238 0.0073 MDMin: 49 15:32:21 -60.517830 0.0072 MDMin: 50 15:32:24 -60.518399 0.0072 MDMin: 51 15:32:26 -60.518946 0.0072 MDMin: 52 15:32:28 -60.519470 0.0072 MDMin: 53 15:32:30 -60.519972 0.0071 MDMin: 54 15:32:31 -60.520452 0.0071 MDMin: 55 15:32:32 -60.520911 0.0070 MDMin: 56 15:32:33 -60.521349 0.0070 MDMin: 57 15:32:33 -60.521767 0.0069 MDMin: 58 15:32:34 -60.522166 0.0069 MDMin: 59 15:32:35 -60.522548 0.0067 MDMin: 60 15:32:38 -60.522913 0.0067 MDMin: 61 15:32:40 -60.523264 0.0067 MDMin: 62 15:32:41 -60.523600 0.0066 MDMin: 63 15:32:42 -60.523924 0.0065 MDMin: 64 15:32:42 -60.524235 0.0065 MDMin: 65 15:32:43 -60.524535 0.0066 MDMin: 66 15:32:46 -60.524823 0.0067 MDMin: 67 15:32:48 -60.525094 0.0069 MDMin: 68 15:32:50 -60.525341 0.0069 MDMin: 69 15:32:52 -60.525548 0.0070 MDMin: 70 15:32:53 -60.525710 0.0070 MDMin: 71 15:32:54 -60.525846 0.0069 MDMin: 72 15:32:55 -60.525974 0.0068 MDMin: 73 15:32:56 -60.526099 0.0067 MDMin: 74 15:32:57 -60.526224 0.0065 MDMin: 75 15:32:57 -60.526349 0.0064 MDMin: 76 15:32:59 -60.526473 0.0062 MDMin: 77 15:33:00 -60.526597 0.0060 MDMin: 78 15:33:01 -60.526721 0.0058 MDMin: 79 15:33:02 -60.526844 0.0055 MDMin: 80 15:33:05 -60.526967 0.0052 MDMin: 81 15:33:07 -60.527090 0.0049 MDMin: 82 15:33:11 -60.527212 0.0046 MDMin: 83 15:33:13 -60.527334 0.0043 MDMin: 84 15:33:14 -60.527455 0.0039 MDMin: 85 15:33:16 -60.527576 0.0036 MDMin: 86 15:33:17 -60.527697 0.0033 MDMin: 87 15:33:19 -60.527818 0.0030 MDMin: 88 15:33:21 -60.527938 0.0027 MDMin: 89 15:33:24 -60.528058 0.0024 MDMin: 90 15:33:26 -60.528178 0.0022 MDMin: 91 15:33:26 -60.528297 0.0020 MDMin: 92 15:33:27 -60.528416 0.0018 MDMin: 93 15:33:27 -60.528535 0.0016 MDMin: 94 15:33:28 -60.528653 0.0014 MDMin: 95 15:33:29 -60.528771 0.0012 MDMin: 96 15:33:30 -60.528888 0.0011 MDMin: 97 15:33:31 -60.529005 0.0010 MDMin: 98 15:33:31 -60.529121 0.0010 MDMin: 99 15:33:32 -60.529237 0.0010 MDMin: 100 15:33:33 -60.529352 0.0010 MDMin: 101 15:33:34 -60.529467 0.0010 MDMin: 102 15:33:35 -60.529581 0.0010 MDMin: 103 15:33:36 -60.529694 0.0010 MDMin: 104 15:33:37 -60.529807 0.0011 MDMin: 105 15:33:38 -60.529918 0.0011 MDMin: 106 15:33:40 -60.530029 0.0011 MDMin: 107 15:33:41 -60.530140 0.0011 MDMin: 108 15:33:43 -60.530249 0.0011 MDMin: 109 15:33:45 -60.530358 0.0011 MDMin: 110 15:33:47 -60.530466 0.0011 MDMin: 111 15:33:49 -60.530573 0.0011 MDMin: 112 15:33:51 -60.530680 0.0011 MDMin: 113 15:33:53 -60.530786 0.0012 MDMin: 114 15:33:56 -60.530891 0.0012 MDMin: 115 15:33:59 -60.530996 0.0012 MDMin: 116 15:34:01 -60.531101 0.0012 MDMin: 117 15:34:02 -60.531205 0.0012 MDMin: 118 15:34:05 -60.531308 0.0013 MDMin: 119 15:34:08 -60.531412 0.0013 MDMin: 120 15:34:09 -60.531515 0.0014 MDMin: 121 15:34:11 -60.531617 0.0014 MDMin: 122 15:34:13 -60.531720 0.0015 MDMin: 123 15:34:14 -60.531823 0.0016 MDMin: 124 15:34:15 -60.531925 0.0016 MDMin: 125 15:34:16 -60.532027 0.0017 MDMin: 126 15:34:18 -60.532130 0.0018 MDMin: 127 15:34:20 -60.532232 0.0019 MDMin: 128 15:34:23 -60.532335 0.0019 MDMin: 129 15:34:24 -60.532437 0.0020 MDMin: 130 15:34:25 -60.532540 0.0021 MDMin: 131 15:34:26 -60.532643 0.0022 MDMin: 132 15:34:27 -60.532746 0.0022 MDMin: 133 15:34:28 -60.532849 0.0023 MDMin: 134 15:34:30 -60.532953 0.0024 MDMin: 135 15:34:32 -60.533058 0.0025 MDMin: 136 15:34:33 -60.533162 0.0025 MDMin: 137 15:34:35 -60.533267 0.0026 MDMin: 138 15:34:36 -60.533373 0.0027 MDMin: 139 15:34:38 -60.533480 0.0028 MDMin: 140 15:34:40 -60.533587 0.0028 MDMin: 141 15:34:42 -60.533695 0.0029 MDMin: 142 15:34:42 -60.533804 0.0030 MDMin: 143 15:34:43 -60.533914 0.0030 MDMin: 144 15:34:44 -60.534024 0.0031 MDMin: 145 15:34:44 -60.534136 0.0031 MDMin: 146 15:34:45 -60.534249 0.0032 MDMin: 147 15:34:46 -60.534363 0.0033 MDMin: 148 15:34:47 -60.534478 0.0033 MDMin: 149 15:34:48 -60.534595 0.0034 MDMin: 150 15:34:50 -60.534713 0.0034 MDMin: 151 15:34:52 -60.534833 0.0035 MDMin: 152 15:34:54 -60.534954 0.0035 MDMin: 153 15:34:56 -60.535076 0.0036 MDMin: 154 15:34:57 -60.535201 0.0036 MDMin: 155 15:34:59 -60.535327 0.0037 MDMin: 156 15:35:01 -60.535454 0.0037 MDMin: 157 15:35:03 -60.535584 0.0038 MDMin: 158 15:35:05 -60.535716 0.0038 MDMin: 159 15:35:07 -60.535849 0.0039 MDMin: 160 15:35:08 -60.535985 0.0039 MDMin: 161 15:35:08 -60.536123 0.0040 MDMin: 162 15:35:09 -60.536263 0.0040 MDMin: 163 15:35:10 -60.536406 0.0040 MDMin: 164 15:35:11 -60.536551 0.0041 MDMin: 165 15:35:12 -60.536698 0.0041 MDMin: 166 15:35:13 -60.536848 0.0042 MDMin: 167 15:35:13 -60.537001 0.0042 MDMin: 168 15:35:14 -60.537157 0.0042 MDMin: 169 15:35:15 -60.537316 0.0043 MDMin: 170 15:35:16 -60.537477 0.0043 MDMin: 171 15:35:17 -60.537642 0.0043 MDMin: 172 15:35:17 -60.537810 0.0043 MDMin: 173 15:35:18 -60.537982 0.0043 MDMin: 174 15:35:19 -60.538157 0.0043 MDMin: 175 15:35:20 -60.538336 0.0042 MDMin: 176 15:35:21 -60.538519 0.0042 MDMin: 177 15:35:22 -60.538706 0.0042 MDMin: 178 15:35:24 -60.538898 0.0041 MDMin: 179 15:35:26 -60.539093 0.0040 MDMin: 180 15:35:28 -60.539294 0.0040 MDMin: 181 15:35:30 -60.539499 0.0039 MDMin: 182 15:35:32 -60.539709 0.0038 MDMin: 183 15:35:34 -60.539925 0.0037 MDMin: 184 15:35:35 -60.540147 0.0036 MDMin: 185 15:35:35 -60.540374 0.0035 MDMin: 186 15:35:36 -60.540608 0.0034 MDMin: 187 15:35:37 -60.540848 0.0032 MDMin: 188 15:35:38 -60.541096 0.0031 MDMin: 189 15:35:38 -60.541350 0.0030 MDMin: 190 15:35:39 -60.541612 0.0029 MDMin: 191 15:35:40 -60.541883 0.0027 MDMin: 192 15:35:41 -60.542161 0.0026 MDMin: 193 15:35:41 -60.542448 0.0026 MDMin: 194 15:35:43 -60.542745 0.0025 MDMin: 195 15:35:44 -60.543050 0.0052 MDMin: 196 15:35:45 -60.543357 0.0154 MDMin: 197 15:35:46 -60.543547 0.0144 MDMin: 198 15:35:46 -60.543618 0.0085 MDMin: 199 15:35:47 -60.543691 0.0035 MDMin: 200 15:35:48 -60.543767 0.0033 [ERR1048]NEB Failed: Steps Exceeds Maximum. Vacancy Migration Energy May Not Be Accurate. Optimization terminated successfully. Current function value: 60.543601 Iterations: 15 Function evaluations: 30 Formation Energy: -0.08927267198347266 Migration Energy: 0.001636686145047861 [Calculation Results Summary] Size MigrationEnergy FormationEnergy [6, -0.010744816087964182, -0.025706390161591486] [7, 0.009964346482135511, -0.07593897681367423] [8, 0.001636686145047861, -0.08927267198347266] [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: [-0.010744816087964182, 0.009964346482135511] Fitting Results: (array([ 0.04518623, -12.0811058 ]), 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: [0.009964346482135511, 0.001636686145047861] Fitting Results: (array([-0.01526502, 8.65367099]), 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: [-0.010744816087964182, 0.009964346482135511, 0.001636686145047861] Fitting Results: (array([ 0.01769004, -5.49723864]), array([0.00010608]), 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: [-0.025706390161591486, -0.07593897681367423] Fitting Results: (array([-0.16137393, 29.30418803]), 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: [-0.07593897681367423, -0.08927267198347266] Fitting Results: (array([-0.11633455, 13.85568172]), 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: [-0.025706390161591486, -0.07593897681367423, -0.08927267198347266] Fitting Results: (array([-0.14088781, 24.39885848]), array([5.88880345e-05]), 2, array([1.73205949, 0.00191729])) Vacancy Migration Energy: [-0.015265015012473232, 0.032955056489342126] Vacancy Formation Energy: [-0.11633455034584461, 0.024553261566360562] 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" -0.015265015012473232 "source-unit" "eV" "source-std-uncert-value" 0.032955056489342126 } "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" 4.45859469473362 "source-unit" "angstrom" } "host-b" { "source-value" 4.45859469473362 "source-unit" "angstrom" } "host-c" { "source-value" 4.45859469473362 "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" -0.11633455034584461 "source-unit" "eV" "source-std-uncert-value" 0.024553261566360562 } "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" 4.45859469473362 "source-unit" "angstrom" } "host-b" { "source-value" 4.45859469473362 "source-unit" "angstrom" } "host-c" { "source-value" 4.45859469473362 "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" -0.11830912901311731 "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" 4.45859469473362 "source-unit" "angstrom" } "reservoir-b" { "source-value" 4.45859469473362 "source-unit" "angstrom" } "reservoir-c" { "source-value" 4.45859469473362 "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" ] } } ]